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/330278/Gau-24525.inp -scrdir=/scratch/batch/330278/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 24526. 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=Cu8CO05.chk %nproc=4 Will use up to 4 processors via shared memory. %mem=1200MW ---------------------------------------------------------------------- #P B3LYP/LANL2DZ Opt(Z-Matrix,MaxCycles=900) SCF=(MaxCycles=900) nosym m Pop=Full Freq(Raman) ---------------------------------------------------------------------- 1/6=900,10=7,14=-1,18=40,26=3,38=1/1,3; 2/15=1,17=6,18=5,29=3,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,7=900,38=5/2; 6/7=3,28=1/1; 7/29=1,30=1/1,2,3,16; 1/6=900,10=7,14=-1,18=40/3(3); 2/15=1,29=3/2; 6/7=3,19=2,28=1/1; 99//99; 2/15=1,29=3/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,7=900,38=5/2; 7/30=1/1,2,3,16; 1/6=900,14=-1,18=40/3(-5); 2/15=1,29=3/2; 6/7=3,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Wed Apr 9 12:49:22 2008, MaxMem= 1258291200 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ------- Cu8CO05 ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cu 1.1191 0.91106 1.28702 Cu 1.59407 0.71752 -1.23124 Cu -0.89734 1.08676 -1.69506 Cu -1.38649 1.23268 0.81453 Cu 0.63573 -1.5802 1.21012 Cu 1.18784 -1.82 -1.25638 Cu -1.31924 -1.43913 -1.67369 Cu -1.85883 -1.29342 0.83475 C 1.37851 -2.87235 2.61769 O 1.3096 -4.13608 2.4262 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 12:49:22 2008, MaxMem= 1258291200 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. No Z-matrix variables, so optimization will use Cartesian coordinates. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 12:49:22 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 Cu 0 1.119099 0.911064 1.287019 2 2 Cu 0 1.594070 0.717524 -1.231236 3 3 Cu 0 -0.897338 1.086764 -1.695056 4 4 Cu 0 -1.386492 1.232679 0.814529 5 5 Cu 0 0.635732 -1.580205 1.210123 6 6 Cu 0 1.187839 -1.819997 -1.256384 7 7 Cu 0 -1.319243 -1.439126 -1.673689 8 8 Cu 0 -1.858827 -1.293417 0.834753 9 9 C 0 1.378508 -2.872349 2.617689 10 10 O 0 1.309602 -4.136082 2.426200 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 1.119099 0.911064 1.287019 2 29 0 1.594070 0.717524 -1.231236 3 29 0 -0.897338 1.086764 -1.695056 4 29 0 -1.386492 1.232679 0.814529 5 29 0 0.635732 -1.580205 1.210123 6 29 0 1.187839 -1.819997 -1.256384 7 29 0 -1.319243 -1.439126 -1.673689 8 29 0 -1.858827 -1.293417 0.834753 9 6 0 1.378508 -2.872349 2.617689 10 8 0 1.309602 -4.136082 2.426200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.569954 0.000000 3 Cu 3.604117 2.560973 0.000000 4 Cu 2.569954 3.651614 2.560972 0.000000 5 Cu 2.538892 3.486861 4.231205 3.486861 0.000000 6 Cu 3.732602 2.569954 3.604117 4.498298 2.538893 7 Cu 4.498299 3.651615 2.560973 3.651615 3.486861 8 Cu 3.732602 4.498299 3.604117 2.569955 2.538893 9 C 4.018978 5.267625 6.281228 5.267624 2.050023 10 O 5.177615 6.084016 7.009526 6.220128 2.909545 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.569955 0.000000 8 Cu 3.732602 2.569955 0.000000 9 C 4.018985 5.267629 4.018983 0.000000 10 O 4.352068 5.567180 4.544490 1.280015 0.000000 Interatomic angles: Cu1-Cu2-Cu3= 89.2444 Cu2-Cu1-Cu4= 90.542 Cu1-Cu4-Cu3= 89.2444 Cu2-Cu3-Cu4= 90.9485 Cu2-Cu1-Cu5= 86.0786 Cu4-Cu1-Cu5= 86.0786 Cu1-Cu2-Cu6= 93.1375 Cu3-Cu2-Cu6= 89.2444 Cu1-Cu5-Cu6= 94.6287 Cu2-Cu6-Cu5= 86.0786 Cu2-Cu3-Cu7= 90.9485 Cu4-Cu3-Cu7= 90.9485 Cu2-Cu6-Cu7= 90.542 Cu3-Cu7-Cu6= 89.2444 Cu5-Cu6-Cu7= 86.0786 Cu1-Cu4-Cu8= 93.1375 Cu3-Cu4-Cu8= 89.2444 Cu1-Cu5-Cu8= 94.6287 Cu4-Cu8-Cu5= 86.0786 Cu6-Cu5-Cu8= 94.6287 Cu3-Cu7-Cu8= 89.2444 Cu4-Cu8-Cu7= 90.542 Cu5-Cu8-Cu7= 86.0786 Cu6-Cu7-Cu8= 93.1375 Cu1-Cu5-C9=121.9181 Cu6-Cu5-C9=121.9185 Cu8-Cu5-C9=121.9184 Cu1-Cu5-O10=143.631 Cu6-Cu5-O10=105.8258 Cu8-Cu5-O10=112.8664 Cu5-C9-O10=120.0045 Symmetry turned off by external request. Stoichiometry CCu8O Framework group C1[X(CCu8O)] Deg. of freedom 24 Full point group C1 Rotational constants (GHZ): 0.2938140 0.2330937 0.2326444 Leave Link 202 at Wed Apr 9 12:49:23 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1971.6154969718 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 12:49:23 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2727 LenP2D= 11180. 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= 620 NPtTot= 106390 NUsed= 110771 NTot= 110803 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 12:49:28 2008, MaxMem= 1258291200 cpu: 9.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 12:49:28 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -1443.81759165150 Leave Link 401 at Wed Apr 9 12:49:31 2008, MaxMem= 1258291200 cpu: 7.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 110770 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252031893. IEnd= 1081929 IEndB= 1081929 NGot=1258291200 MDV=1012632278 LenX=1012632278 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1679.57979120434 DIIS: error= 1.43D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1679.57979120434 IErMin= 1 ErrMin= 1.43D-01 ErrMax= 1.43D-01 EMaxC= 1.00D-01 BMatC= 3.91D+00 BMatP= 3.91D+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= 0.012 Goal= None Shift= 0.000 GapD= 0.012 DampG=0.250 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=5.49D+00 MaxDP=1.24D+02 OVMax= 9.91D-01 Cycle 2 Pass 1 IDiag 1: E= -1677.09898910973 Delta-E= 2.480802094618 Rises=F Damp=T DIIS: error= 4.39D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1679.57979120434 IErMin= 2 ErrMin= 4.39D-02 ErrMax= 4.39D-02 EMaxC= 1.00D-01 BMatC= 3.95D-01 BMatP= 3.91D+00 IDIUse=3 WtCom= 5.61D-01 WtEn= 4.39D-01 Coeff-Com: -0.839D-01 0.108D+01 Coeff-En: 0.731D+00 0.269D+00 Coeff: 0.274D+00 0.726D+00 Gap= 0.006 Goal= None Shift= 0.000 RMSDP=6.86D-01 MaxDP=1.55D+01 DE= 2.48D+00 OVMax= 9.10D-01 Cycle 3 Pass 1 IDiag 1: E= -1670.60390246685 Delta-E= 6.495086642878 Rises=F Damp=F DIIS: error= 1.96D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -1679.57979120434 IErMin= 2 ErrMin= 4.39D-02 ErrMax= 1.96D-01 EMaxC= 1.00D-01 BMatC= 4.19D+00 BMatP= 3.95D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 3 forward-backward iterations Coeff-En: 0.637D+00 0.271D+00 0.913D-01 Coeff: 0.637D+00 0.271D+00 0.913D-01 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=4.00D-02 MaxDP=7.42D-01 DE= 6.50D+00 OVMax= 9.80D-01 Cycle 4 Pass 1 IDiag 1: E= -1638.83996301245 Delta-E= 31.763939454403 Rises=F Damp=F DIIS: error= 5.54D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 1 EnMin= -1679.57979120434 IErMin= 2 ErrMin= 4.39D-02 ErrMax= 5.54D-01 EMaxC= 1.00D-01 BMatC= 5.86D+01 BMatP= 3.95D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.766D+00 0.103D-01 0.930D-01 0.131D+00 Coeff: 0.766D+00 0.103D-01 0.930D-01 0.131D+00 Gap= -0.020 Goal= None Shift= 0.000 RMSDP=3.10D-02 MaxDP=8.78D-01 DE= 3.18D+01 OVMax= 6.42D-01 Cycle 5 Pass 1 IDiag 1: E= -1645.33713822810 Delta-E= -6.497175215657 Rises=F Damp=F DIIS: error= 2.80D-01 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 1 EnMin= -1679.57979120434 IErMin= 2 ErrMin= 4.39D-02 ErrMax= 2.80D-01 EMaxC= 1.00D-01 BMatC= 2.56D+01 BMatP= 3.95D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.752D+00 0.478D-02 0.750D-01 0.113D+00 0.553D-01 Coeff: 0.752D+00 0.478D-02 0.750D-01 0.113D+00 0.553D-01 Gap= 0.023 Goal= None Shift= 0.000 RMSDP=1.58D-02 MaxDP=7.15D-01 DE=-6.50D+00 OVMax= 8.73D-01 Cycle 6 Pass 1 IDiag 1: E= -1680.68424814164 Delta-E= -35.347109913539 Rises=F Damp=F DIIS: error= 1.45D-01 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1680.68424814164 IErMin= 2 ErrMin= 4.39D-02 ErrMax= 1.45D-01 EMaxC= 1.00D-01 BMatC= 3.31D+00 BMatP= 3.95D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.412D+00 0.000D+00 0.395D-02 0.000D+00 0.223D-05 0.584D+00 Coeff: 0.412D+00 0.000D+00 0.395D-02 0.000D+00 0.223D-05 0.584D+00 Gap= 0.273 Goal= None Shift= 0.000 RMSDP=1.98D-02 MaxDP=6.77D-01 DE=-3.53D+01 OVMax= 8.18D-01 Cycle 7 Pass 1 IDiag 1: E= -1655.22271294413 Delta-E= 25.461535197516 Rises=F Damp=F DIIS: error= 2.94D-01 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -1680.68424814164 IErMin= 2 ErrMin= 4.39D-02 ErrMax= 2.94D-01 EMaxC= 1.00D-01 BMatC= 2.70D+01 BMatP= 3.95D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.402D+00 0.000D+00 0.217D-02 0.000D+00 0.122D-05 0.561D+00 Coeff-En: 0.347D-01 Coeff: 0.402D+00 0.000D+00 0.217D-02 0.000D+00 0.122D-05 0.561D+00 Coeff: 0.347D-01 Gap= -0.027 Goal= None Shift= 0.000 RMSDP=1.56D-02 MaxDP=6.41D-01 DE= 2.55D+01 OVMax= 7.98D-01 Cycle 8 Pass 1 IDiag 1: E= -1679.86811507187 Delta-E= -24.645402127741 Rises=F Damp=F DIIS: error= 1.32D-01 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -1680.68424814164 IErMin= 2 ErrMin= 4.39D-02 ErrMax= 1.32D-01 EMaxC= 1.00D-01 BMatC= 4.55D+00 BMatP= 3.95D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.304D+00 0.000D+00 0.261D-02 0.000D+00 0.000D+00 0.471D+00 Coeff-En: 0.215D-04 0.222D+00 Coeff: 0.304D+00 0.000D+00 0.261D-02 0.000D+00 0.000D+00 0.471D+00 Coeff: 0.215D-04 0.222D+00 Gap= 0.329 Goal= None Shift= 0.000 RMSDP=9.88D-03 MaxDP=3.84D-01 DE=-2.46D+01 OVMax= 5.74D-01 Cycle 9 Pass 1 IDiag 1: E= -1678.93902170211 Delta-E= 0.929093369754 Rises=F Damp=F DIIS: error= 1.87D-01 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 6 EnMin= -1680.68424814164 IErMin= 2 ErrMin= 4.39D-02 ErrMax= 1.87D-01 EMaxC= 1.00D-01 BMatC= 6.88D+00 BMatP= 3.95D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 5 forward-backward iterations Coeff-En: 0.248D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.419D+00 Coeff-En: 0.000D+00 0.198D+00 0.135D+00 Coeff: 0.248D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.419D+00 Coeff: 0.000D+00 0.198D+00 0.135D+00 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=8.26D-03 MaxDP=3.20D-01 DE= 9.29D-01 OVMax= 5.61D-01 Cycle 10 Pass 1 IDiag 1: E= -1682.38151161448 Delta-E= -3.442489912366 Rises=F Damp=F DIIS: error= 3.66D-02 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.38151161448 IErMin=10 ErrMin= 3.66D-02 ErrMax= 3.66D-02 EMaxC= 1.00D-01 BMatC= 3.66D-01 BMatP= 3.95D-01 IDIUse=3 WtCom= 6.34D-01 WtEn= 3.66D-01 EnCoef did 1 forward-backward iterations Coeff-Com: -0.705D-01 0.279D+00 0.276D-01-0.561D-02-0.571D-02 0.131D+00 Coeff-Com: 0.377D-03 0.742D-01 0.457D-01 0.523D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.953D-01 Coeff-En: 0.000D+00 0.964D-01 0.505D-01 0.758D+00 Coeff: -0.447D-01 0.177D+00 0.175D-01-0.355D-02-0.362D-02 0.118D+00 Coeff: 0.239D-03 0.823D-01 0.475D-01 0.609D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=4.45D-03 MaxDP=9.50D-02 DE=-3.44D+00 OVMax= 1.00D-01 Cycle 11 Pass 1 IDiag 1: E= -1682.45107051829 Delta-E= -0.069558903807 Rises=F Damp=F DIIS: error= 2.64D-02 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.45107051829 IErMin=11 ErrMin= 2.64D-02 ErrMax= 2.64D-02 EMaxC= 1.00D-01 BMatC= 2.66D-01 BMatP= 3.66D-01 IDIUse=3 WtCom= 7.36D-01 WtEn= 2.64D-01 EnCoef did 3 forward-backward iterations Coeff-Com: -0.198D+00 0.142D+00 0.133D-02 0.299D-04-0.224D-02 0.803D-02 Coeff-Com: 0.340D-02 0.198D-01-0.131D-01 0.587D+00 0.452D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.486D-01 Coeff-En: 0.000D+00 0.408D-02 0.000D+00 0.400D+00 0.547D+00 Coeff: -0.146D+00 0.105D+00 0.982D-03 0.220D-04-0.165D-02 0.187D-01 Coeff: 0.250D-02 0.157D-01-0.967D-02 0.538D+00 0.477D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.99D-03 MaxDP=8.68D-02 DE=-6.96D-02 OVMax= 8.69D-02 Cycle 12 Pass 1 IDiag 1: E= -1682.62858910912 Delta-E= -0.177518590833 Rises=F Damp=F DIIS: error= 1.36D-02 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.62858910912 IErMin=12 ErrMin= 1.36D-02 ErrMax= 1.36D-02 EMaxC= 1.00D-01 BMatC= 4.31D-02 BMatP= 2.66D-01 IDIUse=3 WtCom= 8.64D-01 WtEn= 1.36D-01 Coeff-Com: -0.141D+00 0.125D+00-0.155D-02 0.138D-03-0.115D-02 0.173D-01 Coeff-Com: 0.460D-03 0.425D-02-0.640D-02 0.356D+00 0.330D+00 0.317D+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 0.239D-01 0.976D+00 Coeff: -0.122D+00 0.108D+00-0.134D-02 0.120D-03-0.993D-03 0.149D-01 Coeff: 0.397D-03 0.367D-02-0.553D-02 0.308D+00 0.288D+00 0.407D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.24D-03 MaxDP=4.71D-02 DE=-1.78D-01 OVMax= 6.49D-02 Cycle 13 Pass 1 IDiag 1: E= -1682.61334380458 Delta-E= 0.015245304536 Rises=F Damp=F DIIS: error= 1.62D-02 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -1682.62858910912 IErMin=12 ErrMin= 1.36D-02 ErrMax= 1.62D-02 EMaxC= 1.00D-01 BMatC= 5.83D-02 BMatP= 4.31D-02 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 0.000D+00 0.000D+00 0.000D+00 0.675D+00 Coeff-En: 0.325D+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 0.675D+00 Coeff: 0.325D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=5.33D-03 MaxDP=1.32D-01 DE= 1.52D-02 OVMax= 2.09D-01 Cycle 14 Pass 1 IDiag 1: E= -1682.33855254501 Delta-E= 0.274791259576 Rises=F Damp=F DIIS: error= 3.87D-02 at cycle 14 NSaved= 14. NSaved=14 IEnMin=12 EnMin= -1682.62858910912 IErMin=12 ErrMin= 1.36D-02 ErrMax= 3.87D-02 EMaxC= 1.00D-01 BMatC= 4.22D-01 BMatP= 4.31D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.628D+00 Coeff-En: 0.227D+00 0.145D+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 0.628D+00 Coeff: 0.227D+00 0.145D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=2.77D-03 MaxDP=7.68D-02 DE= 2.75D-01 OVMax= 1.57D-01 Cycle 15 Pass 1 IDiag 1: E= -1682.63159071792 Delta-E= -0.293038172909 Rises=F Damp=F DIIS: error= 1.40D-02 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.63159071792 IErMin=12 ErrMin= 1.36D-02 ErrMax= 1.40D-02 EMaxC= 1.00D-01 BMatC= 4.45D-02 BMatP= 4.31D-02 IDIUse=3 WtCom= 8.64D-01 WtEn= 1.36D-01 EnCoef did 100 forward-backward iterations Coeff-Com: -0.211D-01 0.224D-01 0.183D-03-0.164D-04-0.236D-03-0.161D-02 Coeff-Com: -0.687D-03-0.117D-02 0.185D-02 0.320D-01 0.470D-01 0.437D+00 Coeff-Com: 0.847D-01 0.105D-01 0.389D+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 0.470D+00 Coeff-En: 0.216D-01 0.000D+00 0.508D+00 Coeff: -0.182D-01 0.194D-01 0.158D-03-0.142D-04-0.204D-03-0.140D-02 Coeff: -0.594D-03-0.102D-02 0.160D-02 0.277D-01 0.406D-01 0.441D+00 Coeff: 0.762D-01 0.910D-02 0.405D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.46D-03 MaxDP=3.17D-02 DE=-2.93D-01 OVMax= 3.80D-02 Cycle 16 Pass 1 IDiag 1: E= -1682.66347361403 Delta-E= -0.031882896114 Rises=F Damp=F DIIS: error= 3.65D-03 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1682.66347361403 IErMin=16 ErrMin= 3.65D-03 ErrMax= 3.65D-03 EMaxC= 1.00D-01 BMatC= 2.54D-03 BMatP= 4.31D-02 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.65D-02 Coeff-Com: -0.235D-02 0.548D-02 0.243D-03 0.281D-04 0.114D-03-0.262D-02 Coeff-Com: 0.117D-03 0.166D-03 0.488D-03 0.425D-02 0.131D-01 0.202D+00 Coeff-Com: -0.814D-01-0.308D-01 0.338D+00 0.554D+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 0.389D-01 0.961D+00 Coeff: -0.226D-02 0.528D-02 0.234D-03 0.271D-04 0.110D-03-0.252D-02 Coeff: 0.113D-03 0.160D-03 0.470D-03 0.410D-02 0.126D-01 0.194D+00 Coeff: -0.784D-01-0.297D-01 0.327D+00 0.569D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=3.14D-04 MaxDP=5.76D-03 DE=-3.19D-02 OVMax= 1.07D-02 Cycle 17 Pass 1 IDiag 1: E= -1682.66533721480 Delta-E= -0.001863600765 Rises=F Damp=F DIIS: error= 5.93D-04 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1682.66533721480 IErMin=17 ErrMin= 5.93D-04 ErrMax= 5.93D-04 EMaxC= 1.00D-01 BMatC= 1.35D-04 BMatP= 2.54D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.93D-03 Coeff-Com: 0.987D-03 0.111D-02 0.165D-03 0.538D-04-0.536D-04 0.956D-04 Coeff-Com: 0.242D-03 0.538D-03 0.632D-04-0.176D-01-0.144D-01 0.358D-01 Coeff-Com: -0.279D-01-0.999D-02 0.985D-01 0.375D+00 0.558D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.981D-03 0.110D-02 0.164D-03 0.535D-04-0.533D-04 0.950D-04 Coeff: 0.240D-03 0.535D-03 0.629D-04-0.175D-01-0.143D-01 0.355D-01 Coeff: -0.278D-01-0.993D-02 0.979D-01 0.373D+00 0.560D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=8.60D-05 MaxDP=1.96D-03 DE=-1.86D-03 OVMax= 4.61D-03 Cycle 18 Pass 1 IDiag 1: E= -1682.66545220339 Delta-E= -0.000114988592 Rises=F Damp=F DIIS: error= 2.33D-04 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1682.66545220339 IErMin=18 ErrMin= 2.33D-04 ErrMax= 2.33D-04 EMaxC= 1.00D-01 BMatC= 2.78D-05 BMatP= 1.35D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03 Coeff-Com: 0.261D-03 0.250D-03 0.562D-04 0.380D-04-0.312D-04-0.653D-03 Coeff-Com: 0.374D-04 0.333D-03 0.172D-03-0.806D-02-0.537D-02-0.156D-02 Coeff-Com: -0.187D-01 0.782D-03 0.127D-01 0.129D+00 0.344D+00 0.546D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.261D-03 0.250D-03 0.560D-04 0.379D-04-0.312D-04-0.651D-03 Coeff: 0.373D-04 0.332D-03 0.171D-03-0.804D-02-0.536D-02-0.156D-02 Coeff: -0.186D-01 0.780D-03 0.127D-01 0.129D+00 0.344D+00 0.547D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=3.34D-05 MaxDP=7.26D-04 DE=-1.15D-04 OVMax= 2.62D-03 Cycle 19 Pass 1 IDiag 1: E= -1682.66547603243 Delta-E= -0.000023829039 Rises=F Damp=F DIIS: error= 7.81D-05 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1682.66547603243 IErMin=19 ErrMin= 7.81D-05 ErrMax= 7.81D-05 EMaxC= 1.00D-01 BMatC= 3.25D-06 BMatP= 2.78D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.518D-04 0.138D-03 0.686D-05 0.119D-04-0.517D-06-0.352D-03 Coeff-Com: -0.830D-05 0.860D-04 0.900D-04-0.296D-02-0.812D-03-0.335D-02 Coeff-Com: -0.975D-02 0.266D-02-0.426D-02 0.352D-01 0.142D+00 0.350D+00 Coeff-Com: 0.491D+00 Coeff: 0.518D-04 0.138D-03 0.686D-05 0.119D-04-0.517D-06-0.352D-03 Coeff: -0.830D-05 0.860D-04 0.900D-04-0.296D-02-0.812D-03-0.335D-02 Coeff: -0.975D-02 0.266D-02-0.426D-02 0.352D-01 0.142D+00 0.350D+00 Coeff: 0.491D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=1.44D-05 MaxDP=3.31D-04 DE=-2.38D-05 OVMax= 1.03D-03 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1682.66547908479 Delta-E= -0.000003052362 Rises=F Damp=F DIIS: error= 4.46D-05 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.66547908479 IErMin=20 ErrMin= 4.46D-05 ErrMax= 4.46D-05 EMaxC= 1.00D-01 BMatC= 9.43D-07 BMatP= 3.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.553D-04 0.922D-04-0.505D-05 0.456D-05 0.434D-06-0.159D-03 Coeff-Com: -0.143D-05 0.314D-04 0.183D-04-0.147D-02-0.124D-04-0.152D-02 Coeff-Com: -0.533D-02 0.200D-02-0.342D-02 0.134D-01 0.631D-01 0.191D+00 Coeff-Com: 0.390D+00 0.352D+00 Coeff: 0.553D-04 0.922D-04-0.505D-05 0.456D-05 0.434D-06-0.159D-03 Coeff: -0.143D-05 0.314D-04 0.183D-04-0.147D-02-0.124D-04-0.152D-02 Coeff: -0.533D-02 0.200D-02-0.342D-02 0.134D-01 0.631D-01 0.191D+00 Coeff: 0.390D+00 0.352D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=6.27D-06 MaxDP=1.39D-04 DE=-3.05D-06 OVMax= 3.73D-04 Cycle 21 Pass 1 IDiag 1: E= -1682.66547989176 Delta-E= -0.000000806975 Rises=F Damp=F DIIS: error= 1.92D-05 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.66547989176 IErMin=20 ErrMin= 1.92D-05 ErrMax= 1.92D-05 EMaxC= 1.00D-01 BMatC= 1.27D-07 BMatP= 9.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.625D-04 0.977D-05-0.522D-05-0.393D-05-0.789D-04 0.403D-05 Coeff-Com: 0.234D-04-0.207D-04-0.287D-03 0.281D-03-0.818D-04-0.212D-02 Coeff-Com: 0.621D-03-0.113D-03 0.449D-03 0.101D-01 0.458D-01 0.137D+00 Coeff-Com: 0.182D+00 0.627D+00 Coeff: 0.625D-04 0.977D-05-0.522D-05-0.393D-05-0.789D-04 0.403D-05 Coeff: 0.234D-04-0.207D-04-0.287D-03 0.281D-03-0.818D-04-0.212D-02 Coeff: 0.621D-03-0.113D-03 0.449D-03 0.101D-01 0.458D-01 0.137D+00 Coeff: 0.182D+00 0.627D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=3.45D-06 MaxDP=7.35D-05 DE=-8.07D-07 OVMax= 3.79D-04 Cycle 22 Pass 1 IDiag 1: E= -1682.66548002304 Delta-E= -0.000000131274 Rises=F Damp=F DIIS: error= 8.40D-06 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.66548002304 IErMin=20 ErrMin= 8.40D-06 ErrMax= 8.40D-06 EMaxC= 1.00D-01 BMatC= 1.58D-08 BMatP= 1.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-04 0.708D-05-0.946D-06-0.101D-04 0.101D-05 0.215D-05 Coeff-Com: -0.599D-05-0.261D-04 0.201D-03-0.162D-03-0.361D-03 0.241D-04 Coeff-Com: 0.348D-04-0.273D-02-0.204D-02 0.249D-02 0.352D-01 0.666D-01 Coeff-Com: 0.398D+00 0.503D+00 Coeff: 0.219D-04 0.708D-05-0.946D-06-0.101D-04 0.101D-05 0.215D-05 Coeff: -0.599D-05-0.261D-04 0.201D-03-0.162D-03-0.361D-03 0.241D-04 Coeff: 0.348D-04-0.273D-02-0.204D-02 0.249D-02 0.352D-01 0.666D-01 Coeff: 0.398D+00 0.503D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=9.74D-07 MaxDP=2.16D-05 DE=-1.31D-07 OVMax= 7.92D-05 Cycle 23 Pass 1 IDiag 1: E= -1682.66548004857 Delta-E= -0.000000025532 Rises=F Damp=F DIIS: error= 2.09D-06 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.66548004857 IErMin=20 ErrMin= 2.09D-06 ErrMax= 2.09D-06 EMaxC= 1.00D-01 BMatC= 1.97D-09 BMatP= 1.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.473D-05 0.490D-05-0.996D-07-0.162D-05-0.593D-06-0.246D-06 Coeff-Com: -0.302D-05 0.125D-03-0.181D-03-0.963D-04-0.126D-05-0.137D-03 Coeff-Com: -0.215D-02-0.210D-02 0.513D-03 0.187D-01 0.374D-01 0.237D+00 Coeff-Com: 0.313D+00 0.398D+00 Coeff: 0.473D-05 0.490D-05-0.996D-07-0.162D-05-0.593D-06-0.246D-06 Coeff: -0.302D-05 0.125D-03-0.181D-03-0.963D-04-0.126D-05-0.137D-03 Coeff: -0.215D-02-0.210D-02 0.513D-03 0.187D-01 0.374D-01 0.237D+00 Coeff: 0.313D+00 0.398D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=3.54D-07 MaxDP=7.00D-06 DE=-2.55D-08 OVMax= 2.76D-05 Cycle 24 Pass 1 IDiag 1: E= -1682.66548005081 Delta-E= -0.000000002236 Rises=F Damp=F DIIS: error= 9.53D-07 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.66548005081 IErMin=20 ErrMin= 9.53D-07 ErrMax= 9.53D-07 EMaxC= 1.00D-01 BMatC= 3.97D-10 BMatP= 1.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.674D-05-0.496D-06 0.381D-05 0.719D-07 0.157D-06 0.106D-04 Coeff-Com: 0.187D-04-0.611D-04 0.865D-04-0.781D-06-0.132D-03-0.770D-03 Coeff-Com: -0.152D-02-0.300D-03 0.220D-02 0.660D-02 0.503D-01 0.327D-01 Coeff-Com: 0.257D+00 0.654D+00 Coeff: -0.674D-05-0.496D-06 0.381D-05 0.719D-07 0.157D-06 0.106D-04 Coeff: 0.187D-04-0.611D-04 0.865D-04-0.781D-06-0.132D-03-0.770D-03 Coeff: -0.152D-02-0.300D-03 0.220D-02 0.660D-02 0.503D-01 0.327D-01 Coeff: 0.257D+00 0.654D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=1.56D-07 MaxDP=3.05D-06 DE=-2.24D-09 OVMax= 7.30D-06 Cycle 25 Pass 1 IDiag 1: E= -1682.66548005116 Delta-E= -0.000000000350 Rises=F Damp=F DIIS: error= 1.97D-07 at cycle 25 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.66548005116 IErMin=20 ErrMin= 1.97D-07 ErrMax= 1.97D-07 EMaxC= 1.00D-01 BMatC= 1.56D-11 BMatP= 3.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.942D-06 0.114D-05-0.156D-06-0.201D-06 0.949D-05 0.623D-05 Coeff-Com: 0.220D-04-0.232D-04-0.624D-05 0.214D-04 0.607D-04-0.170D-03 Coeff-Com: 0.322D-03-0.369D-03-0.640D-03-0.917D-02-0.263D-01 0.335D-02 Coeff-Com: 0.118D+00 0.915D+00 Coeff: -0.942D-06 0.114D-05-0.156D-06-0.201D-06 0.949D-05 0.623D-05 Coeff: 0.220D-04-0.232D-04-0.624D-05 0.214D-04 0.607D-04-0.170D-03 Coeff: 0.322D-03-0.369D-03-0.640D-03-0.917D-02-0.263D-01 0.335D-02 Coeff: 0.118D+00 0.915D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=4.79D-08 MaxDP=1.10D-06 DE=-3.50D-10 OVMax= 4.41D-06 Cycle 26 Pass 1 IDiag 1: E= -1682.66548005118 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 26 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1682.66548005118 IErMin=20 ErrMin= 1.24D-07 ErrMax= 1.24D-07 EMaxC= 1.00D-01 BMatC= 3.37D-12 BMatP= 1.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-06 0.102D-06-0.120D-06 0.422D-05 0.635D-06 0.149D-04 Coeff-Com: -0.188D-04-0.360D-05 0.243D-04 0.103D-03 0.514D-04 0.211D-03 Coeff-Com: -0.384D-03-0.126D-02-0.961D-02-0.172D-01-0.193D-01-0.644D-02 Coeff-Com: 0.509D+00 0.544D+00 Coeff: 0.109D-06 0.102D-06-0.120D-06 0.422D-05 0.635D-06 0.149D-04 Coeff: -0.188D-04-0.360D-05 0.243D-04 0.103D-03 0.514D-04 0.211D-03 Coeff: -0.384D-03-0.126D-02-0.961D-02-0.172D-01-0.193D-01-0.644D-02 Coeff: 0.509D+00 0.544D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=1.97D-08 MaxDP=4.51D-07 DE=-2.77D-11 OVMax= 1.65D-06 Cycle 27 Pass 1 IDiag 1: E= -1682.66548005118 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 3.96D-08 at cycle 27 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -1682.66548005118 IErMin=20 ErrMin= 3.96D-08 ErrMax= 3.96D-08 EMaxC= 1.00D-01 BMatC= 8.02D-13 BMatP= 3.37D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.666D-07-0.568D-07 0.140D-05-0.142D-05 0.362D-05-0.128D-05 Coeff-Com: -0.890D-06 0.731D-05 0.397D-04 0.353D-04-0.931D-05-0.291D-03 Coeff-Com: -0.651D-03-0.454D-02-0.632D-02-0.103D-01-0.181D-01 0.172D+00 Coeff-Com: 0.360D+00 0.508D+00 Coeff: -0.666D-07-0.568D-07 0.140D-05-0.142D-05 0.362D-05-0.128D-05 Coeff: -0.890D-06 0.731D-05 0.397D-04 0.353D-04-0.931D-05-0.291D-03 Coeff: -0.651D-03-0.454D-02-0.632D-02-0.103D-01-0.181D-01 0.172D+00 Coeff: 0.360D+00 0.508D+00 Gap= 0.082 Goal= None Shift= 0.000 RMSDP=7.41D-09 MaxDP=1.51D-07 DE= 1.36D-12 OVMax= 3.50D-07 SCF Done: E(RB+HF-LYP) = -1682.66548005 A.U. after 27 cycles Convg = 0.7412D-08 -V/T = 2.4852 S**2 = 0.0000 KE= 1.132973182143D+03 PE=-8.054887880028D+03 EE= 3.267633720862D+03 Leave Link 502 at Wed Apr 9 12:50:51 2008, MaxMem= 1258291200 cpu: 206.9 (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 -- -19.24239 -10.34401 -4.33018 -4.29225 -4.29217 Alpha occ. eigenvalues -- -4.29145 -4.29125 -4.29102 -4.29011 -4.28585 Alpha occ. eigenvalues -- -2.84109 -2.83561 -2.83391 -2.80026 -2.80017 Alpha occ. eigenvalues -- -2.80014 -2.80007 -2.79966 -2.79946 -2.79930 Alpha occ. eigenvalues -- -2.79924 -2.79903 -2.79889 -2.79871 -2.79868 Alpha occ. eigenvalues -- -2.79823 -2.79813 -2.79785 -2.79776 -2.79761 Alpha occ. eigenvalues -- -2.79676 -2.79382 -2.79366 -2.79209 -1.10061 Alpha occ. eigenvalues -- -0.57139 -0.44395 -0.42696 -0.40574 -0.32101 Alpha occ. eigenvalues -- -0.31832 -0.31783 -0.31248 -0.31173 -0.30704 Alpha occ. eigenvalues -- -0.29447 -0.29435 -0.29236 -0.29190 -0.29184 Alpha occ. eigenvalues -- -0.29159 -0.28860 -0.28777 -0.28769 -0.28417 Alpha occ. eigenvalues -- -0.28326 -0.28316 -0.28199 -0.28145 -0.27505 Alpha occ. eigenvalues -- -0.27484 -0.27453 -0.27363 -0.27140 -0.27101 Alpha occ. eigenvalues -- -0.26992 -0.26991 -0.26870 -0.26846 -0.26138 Alpha occ. eigenvalues -- -0.26130 -0.26073 -0.25861 -0.25846 -0.25617 Alpha occ. eigenvalues -- -0.25542 -0.25537 -0.25278 -0.24840 -0.24831 Alpha occ. eigenvalues -- -0.20472 -0.20379 -0.19080 Alpha virt. eigenvalues -- -0.10909 -0.10196 -0.09721 -0.08676 -0.06915 Alpha virt. eigenvalues -- -0.05819 -0.05029 -0.04091 -0.00995 -0.00513 Alpha virt. eigenvalues -- -0.00492 0.00708 0.01337 0.01759 0.01972 Alpha virt. eigenvalues -- 0.03449 0.03480 0.03612 0.03650 0.03848 Alpha virt. eigenvalues -- 0.04445 0.05056 0.05911 0.06066 0.06689 Alpha virt. eigenvalues -- 0.06968 0.07066 0.07404 0.07884 0.07920 Alpha virt. eigenvalues -- 0.07922 0.08297 0.08341 0.09057 0.09352 Alpha virt. eigenvalues -- 0.09419 0.11014 0.11073 0.11413 0.13000 Alpha virt. eigenvalues -- 0.13071 0.18712 0.19101 0.19850 0.20006 Alpha virt. eigenvalues -- 0.20381 0.20549 0.21020 0.25189 0.27311 Alpha virt. eigenvalues -- 0.27412 0.28610 0.32826 0.33188 0.33340 Alpha virt. eigenvalues -- 0.38004 0.40212 0.48241 0.60039 0.60256 Alpha virt. eigenvalues -- 0.63087 0.63974 0.64265 0.66240 0.69739 Alpha virt. eigenvalues -- 0.70277 0.72675 0.73336 0.73928 0.77115 Alpha virt. eigenvalues -- 0.77697 0.78001 0.85007 0.85142 0.85532 Alpha virt. eigenvalues -- 0.86771 0.87549 0.87574 0.87731 0.88421 Alpha virt. eigenvalues -- 0.88435 0.88643 0.91469 0.93895 0.95142 Alpha virt. eigenvalues -- 0.97675 0.99058 1.00049 1.11654 1.11969 Alpha virt. eigenvalues -- 1.12809 1.14361 1.14457 1.14643 1.19930 Alpha virt. eigenvalues -- 1.19965 1.21284 1.35535 1.35586 1.35669 Alpha virt. eigenvalues -- 1.41036 1.41133 1.65117 1.79461 1.83640 Alpha virt. eigenvalues -- 1.87077 2.15077 2.16152 2.18625 2.69395 Alpha virt. eigenvalues -- 4.22719 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -19.24239 -10.34401 -4.33018 -4.29225 -4.29217 1 1 Cu 1S -0.00009 0.00027 0.00123 -0.00010 -0.00076 2 2S -0.00015 0.00041 -0.00052 0.00003 0.00003 3 3S -0.00052 -0.00179 -0.00183 -0.00231 -0.00236 4 4PX 0.00000 0.00000 0.00003 -0.00002 -0.00004 5 4PY 0.00001 -0.00003 0.00012 -0.00003 -0.00003 6 4PZ 0.00000 0.00001 0.00001 -0.00004 -0.00003 7 5PX 0.00000 -0.00019 0.00018 0.00070 0.00049 8 5PY 0.00019 0.00012 0.00131 0.00042 0.00048 9 5PZ -0.00010 -0.00027 -0.00007 0.00066 0.00085 10 6PX -0.00006 0.00013 -0.00019 0.00051 -0.00037 11 6PY 0.00050 0.00068 0.00162 0.00009 0.00021 12 6PZ -0.00049 0.00019 -0.00113 -0.00029 0.00034 13 7D 0 0.00000 0.00000 0.00003 0.00000 -0.00001 14 7D+1 0.00000 -0.00001 0.00000 0.00001 0.00001 15 7D-1 0.00000 -0.00003 0.00001 0.00003 0.00002 16 7D+2 0.00000 -0.00001 0.00006 -0.00001 0.00000 17 7D-2 0.00000 -0.00002 -0.00001 0.00001 0.00003 18 8D 0 0.00001 0.00000 -0.00003 -0.00002 0.00004 19 8D+1 0.00001 0.00004 -0.00001 -0.00003 -0.00005 20 8D-1 0.00002 0.00017 -0.00012 -0.00012 -0.00009 21 8D+2 0.00001 0.00002 -0.00008 0.00004 -0.00001 22 8D-2 0.00000 0.00013 -0.00006 -0.00007 -0.00010 23 2 Cu 1S 0.00000 -0.00001 0.00003 0.05728 0.00147 24 2S -0.00001 0.00001 -0.00001 -0.00004 0.00046 25 3S -0.00021 0.00048 -0.00284 -0.00158 0.00417 26 4PX 0.00000 0.00000 -0.00004 0.00027 0.00002 27 4PY 0.00000 0.00001 -0.00005 0.00024 0.00001 28 4PZ 0.00000 -0.00001 0.00005 -0.00016 -0.00001 29 5PX 0.00004 -0.00005 0.00102 -0.00031 -0.00098 30 5PY 0.00004 -0.00014 0.00083 0.00162 -0.00052 31 5PZ -0.00007 0.00019 -0.00073 0.00024 0.00058 32 6PX 0.00007 -0.00021 0.00084 0.00006 -0.00019 33 6PY -0.00036 -0.00007 -0.00103 0.00024 -0.00010 34 6PZ -0.00046 0.00002 -0.00017 -0.00018 -0.00001 35 7D 0 0.00000 0.00000 0.00001 0.00002 0.00000 36 7D+1 0.00000 0.00001 -0.00003 0.00001 0.00001 37 7D-1 0.00000 0.00002 -0.00006 0.00000 0.00000 38 7D+2 0.00000 0.00000 -0.00001 0.00001 -0.00001 39 7D-2 0.00000 -0.00001 0.00003 -0.00001 -0.00001 40 8D 0 0.00000 0.00001 -0.00004 0.00003 -0.00002 41 8D+1 0.00000 -0.00003 0.00017 -0.00002 -0.00009 42 8D-1 0.00001 -0.00009 0.00033 0.00005 -0.00001 43 8D+2 0.00000 0.00000 0.00006 0.00012 0.00004 44 8D-2 0.00000 0.00004 -0.00017 -0.00007 0.00008 45 3 Cu 1S 0.00000 -0.00002 0.00027 0.00026 0.00021 46 2S 0.00000 -0.00003 0.00052 0.00003 0.00004 47 3S 0.00000 -0.00025 0.00470 -0.00295 -0.00308 48 4PX 0.00000 0.00000 0.00000 0.00003 0.00000 49 4PY 0.00000 0.00000 0.00000 -0.00005 -0.00005 50 4PZ 0.00000 0.00000 0.00000 0.00002 0.00005 51 5PX 0.00001 -0.00002 0.00049 -0.00052 -0.00037 52 5PY 0.00003 0.00001 -0.00087 0.00079 0.00080 53 5PZ 0.00002 -0.00004 0.00089 -0.00076 -0.00091 54 6PX 0.00007 0.00002 0.00015 0.00011 -0.00055 55 6PY 0.00010 -0.00005 0.00038 0.00001 0.00011 56 6PZ 0.00015 0.00005 0.00029 -0.00056 -0.00014 57 7D 0 0.00000 0.00000 0.00000 -0.00002 0.00001 58 7D+1 0.00000 0.00000 -0.00001 0.00001 -0.00001 59 7D-1 0.00000 0.00000 0.00001 -0.00001 -0.00004 60 7D+2 0.00000 0.00000 0.00000 -0.00001 -0.00002 61 7D-2 0.00000 0.00000 0.00001 -0.00004 0.00001 62 8D 0 0.00000 0.00000 0.00002 0.00010 -0.00006 63 8D+1 0.00000 0.00000 0.00004 -0.00005 0.00005 64 8D-1 0.00000 -0.00001 -0.00008 0.00007 0.00019 65 8D+2 0.00000 0.00000 -0.00003 0.00006 0.00008 66 8D-2 0.00000 0.00000 -0.00004 0.00018 -0.00004 67 4 Cu 1S 0.00001 -0.00004 0.00003 -0.00090 0.04929 68 2S 0.00001 -0.00003 -0.00001 0.00047 -0.00010 69 3S -0.00018 0.00051 -0.00264 0.00422 -0.00147 70 4PX 0.00000 -0.00001 0.00004 -0.00001 -0.00016 71 4PY 0.00000 0.00001 -0.00006 0.00000 0.00029 72 4PZ 0.00000 0.00000 -0.00001 0.00000 0.00013 73 5PX -0.00007 0.00016 -0.00081 0.00070 0.00071 74 5PY 0.00006 -0.00016 0.00108 -0.00087 0.00143 75 5PZ 0.00001 0.00005 0.00050 -0.00057 -0.00046 76 6PX -0.00045 -0.00012 -0.00038 0.00000 -0.00013 77 6PY -0.00020 -0.00023 -0.00070 -0.00017 0.00030 78 6PZ 0.00007 -0.00018 0.00107 -0.00014 -0.00005 79 7D 0 0.00000 0.00000 -0.00003 0.00001 0.00001 80 7D+1 0.00000 0.00000 0.00000 0.00001 0.00001 81 7D-1 0.00000 0.00000 0.00000 -0.00001 -0.00001 82 7D+2 0.00000 0.00001 -0.00002 0.00000 0.00002 83 7D-2 0.00000 0.00002 -0.00007 0.00001 -0.00001 84 8D 0 0.00001 -0.00002 0.00016 -0.00004 0.00008 85 8D+1 0.00000 0.00000 0.00001 -0.00006 -0.00005 86 8D-1 0.00000 -0.00001 0.00000 0.00008 0.00000 87 8D+2 0.00001 -0.00003 0.00012 -0.00001 0.00013 88 8D-2 0.00001 -0.00010 0.00036 -0.00006 0.00001 89 5 Cu 1S -0.00008 0.00080 1.00058 -0.00226 -0.00233 90 2S -0.00015 0.00130 0.00630 -0.00084 -0.00085 91 3S 0.00109 0.00491 0.00852 -0.00300 -0.00318 92 4PX 0.00000 0.00003 0.00153 -0.00001 0.00009 93 4PY 0.00001 -0.00004 -0.00356 0.00000 -0.00002 94 4PZ -0.00001 0.00005 0.00280 0.00010 0.00003 95 5PX 0.00007 0.00117 -0.00276 -0.00095 0.00157 96 5PY 0.00040 -0.00248 0.00413 0.00098 0.00058 97 5PZ 0.00026 0.00216 -0.00511 0.00118 -0.00049 98 6PX 0.00016 -0.00011 0.00035 -0.00038 0.00141 99 6PY 0.00196 0.00066 0.00095 0.00068 0.00033 100 6PZ 0.00053 -0.00080 0.00117 0.00133 0.00011 101 7D 0 0.00000 -0.00001 -0.00002 -0.00003 0.00003 102 7D+1 -0.00001 0.00000 0.00026 0.00003 0.00001 103 7D-1 -0.00001 -0.00002 -0.00114 -0.00003 -0.00002 104 7D+2 0.00000 -0.00002 -0.00034 -0.00001 -0.00005 105 7D-2 -0.00001 -0.00001 -0.00059 -0.00001 -0.00001 106 8D 0 0.00004 0.00012 -0.00012 -0.00011 -0.00002 107 8D+1 0.00004 0.00016 -0.00023 -0.00008 -0.00013 108 8D-1 0.00009 -0.00025 0.00044 0.00017 0.00015 109 8D+2 0.00003 -0.00004 0.00011 0.00005 0.00001 110 8D-2 0.00006 -0.00014 0.00021 0.00006 0.00012 111 6 Cu 1S 0.00001 0.00014 0.00119 1.00027 0.02195 112 2S 0.00003 0.00018 -0.00065 0.00991 0.00028 113 3S 0.00003 -0.00163 -0.00183 0.00767 -0.00185 114 4PX 0.00000 0.00000 0.00003 0.00316 0.00003 115 4PY 0.00000 0.00000 -0.00002 -0.00379 -0.00006 116 4PZ 0.00000 0.00003 -0.00011 -0.00257 -0.00003 117 5PX -0.00004 -0.00018 0.00031 -0.00198 0.00039 118 5PY -0.00001 0.00030 0.00013 0.00224 -0.00079 119 5PZ 0.00004 -0.00034 -0.00170 0.00173 -0.00032 120 6PX -0.00017 0.00026 -0.00055 -0.00087 -0.00040 121 6PY -0.00081 -0.00016 -0.00048 0.00076 -0.00052 122 6PZ 0.00045 -0.00034 -0.00033 0.00127 0.00003 123 7D 0 0.00000 0.00002 -0.00005 0.00012 0.00000 124 7D+1 0.00000 0.00001 0.00001 0.00005 -0.00002 125 7D-1 0.00000 -0.00003 0.00000 -0.00006 0.00002 126 7D+2 0.00000 0.00000 0.00000 0.00003 0.00001 127 7D-2 0.00000 0.00001 0.00000 0.00021 -0.00001 128 8D 0 0.00001 -0.00010 0.00001 -0.00002 0.00000 129 8D+1 -0.00002 -0.00008 0.00009 -0.00005 0.00009 130 8D-1 -0.00001 0.00016 -0.00008 0.00006 -0.00009 131 8D+2 0.00000 0.00001 -0.00002 0.00000 -0.00004 132 8D-2 0.00000 -0.00006 0.00001 -0.00006 0.00006 133 7 Cu 1S -0.00005 0.00000 0.00006 0.02527 0.02754 134 2S -0.00007 0.00001 0.00005 -0.00034 -0.00035 135 3S 0.00015 0.00022 -0.00273 -0.00178 -0.00184 136 4PX 0.00000 0.00000 0.00004 -0.00017 -0.00007 137 4PY 0.00000 0.00000 0.00001 -0.00007 -0.00010 138 4PZ 0.00000 0.00000 0.00006 -0.00010 -0.00019 139 5PX 0.00001 0.00007 -0.00084 -0.00157 0.00063 140 5PY 0.00003 -0.00004 -0.00065 0.00068 0.00033 141 5PZ 0.00002 0.00009 -0.00097 0.00001 -0.00153 142 6PX 0.00017 -0.00007 0.00025 -0.00032 -0.00007 143 6PY 0.00032 0.00008 -0.00024 0.00008 0.00002 144 6PZ -0.00012 0.00002 -0.00001 -0.00022 -0.00040 145 7D 0 0.00000 -0.00001 0.00004 0.00002 -0.00002 146 7D+1 0.00000 -0.00002 0.00007 -0.00001 0.00001 147 7D-1 0.00000 0.00000 0.00001 -0.00001 0.00000 148 7D+2 0.00000 0.00000 0.00002 -0.00002 0.00000 149 7D-2 0.00000 0.00000 0.00001 0.00001 -0.00001 150 8D 0 0.00000 0.00003 -0.00018 0.00003 -0.00015 151 8D+1 0.00001 0.00009 -0.00035 -0.00008 -0.00001 152 8D-1 -0.00001 0.00000 -0.00004 0.00004 -0.00002 153 8D+2 -0.00001 0.00000 -0.00008 -0.00013 -0.00001 154 8D-2 0.00000 0.00002 -0.00004 0.00000 0.00005 155 8 Cu 1S 0.00001 0.00015 0.00123 -0.02247 1.00066 156 2S 0.00002 0.00021 -0.00057 -0.00017 0.00991 157 3S -0.00034 -0.00143 -0.00232 -0.00220 0.00761 158 4PX 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0.00015 85 8D+1 0.00006 0.00007 -0.00005 -0.00020 -0.00007 86 8D-1 0.00005 -0.00015 0.00015 -0.00006 -0.00013 87 8D+2 0.00038 -0.00019 0.00009 0.00016 0.00036 88 8D-2 0.00131 -0.00056 0.00027 -0.00012 -0.00005 89 5 Cu 1S 0.00178 0.00000 0.00117 0.00050 -0.00117 90 2S -0.00419 0.00006 0.00167 -0.00003 -0.00023 91 3S 0.04878 -0.00009 -0.00946 0.01139 -0.02512 92 4PX -0.30587 0.89144 0.32536 -0.00010 -0.00449 93 4PY 0.75462 0.02171 0.65080 -0.00188 0.00221 94 4PZ -0.57437 -0.44620 0.68169 -0.00612 0.01361 95 5PX -0.00993 0.02286 0.00962 -0.00152 -0.00310 96 5PY 0.02464 0.00050 0.01579 -0.00284 0.00137 97 5PZ -0.01911 -0.01140 0.01990 -0.00039 0.00267 98 6PX -0.00273 -0.01354 -0.00455 -0.00051 0.00674 99 6PY -0.00399 -0.00071 -0.01381 0.00371 -0.00576 100 6PZ -0.00635 0.00654 -0.00936 -0.00218 0.00254 101 7D 0 -0.00007 -0.00079 0.00126 0.00017 -0.00042 102 7D+1 -0.00084 0.00069 0.00083 -0.00011 0.00018 103 7D-1 0.00197 0.00070 -0.00026 0.00002 -0.00012 104 7D+2 0.00100 0.00049 0.00106 0.00006 0.00000 105 7D-2 0.00106 -0.00127 -0.00004 0.00001 -0.00002 106 8D 0 0.00002 -0.00011 0.00017 -0.00097 0.00242 107 8D+1 -0.00003 0.00014 0.00025 0.00074 -0.00096 108 8D-1 0.00017 0.00015 -0.00004 0.00008 0.00068 109 8D+2 0.00009 0.00004 0.00008 -0.00041 -0.00004 110 8D-2 0.00014 -0.00023 0.00007 -0.00012 0.00018 111 6 Cu 1S -0.00151 -0.00095 0.00129 -0.00038 0.00046 112 2S -0.00152 -0.00018 0.00069 0.00016 -0.00169 113 3S -0.01417 -0.00844 0.01077 -0.00838 0.02535 114 4PX -0.00152 -0.00113 0.00253 0.56257 0.30706 115 4PY 0.00117 0.00072 -0.00012 0.63467 0.07152 116 4PZ 0.00525 0.00927 -0.00999 -0.29315 0.91118 117 5PX 0.00134 -0.00154 -0.00189 0.01292 0.00444 118 5PY -0.00192 -0.00028 -0.00156 0.01333 0.00418 119 5PZ -0.00451 -0.00278 0.00348 -0.00679 0.02301 120 6PX 0.00205 0.00667 0.00036 -0.00675 -0.00973 121 6PY 0.00319 -0.00288 0.00863 -0.01141 0.00384 122 6PZ -0.00521 0.00287 -0.00227 0.00185 -0.01234 123 7D 0 -0.00012 -0.00027 0.00029 0.00056 -0.00129 124 7D+1 0.00004 0.00020 -0.00012 -0.00107 0.00088 125 7D-1 0.00002 -0.00010 0.00014 -0.00029 -0.00164 126 7D+2 0.00000 0.00000 0.00003 0.00200 0.00060 127 7D-2 0.00000 0.00002 -0.00004 -0.00007 -0.00043 128 8D 0 0.00065 0.00133 -0.00149 -0.00031 0.00007 129 8D+1 0.00003 -0.00125 0.00034 0.00006 0.00004 130 8D-1 -0.00049 0.00040 -0.00082 0.00035 0.00013 131 8D+2 -0.00003 0.00004 -0.00009 -0.00122 -0.00047 132 8D-2 0.00007 -0.00012 0.00023 0.00019 0.00016 133 7 Cu 1S 0.00015 -0.00008 -0.00047 0.00063 0.00012 134 2S -0.00022 -0.00007 -0.00042 0.00043 -0.00038 135 3S -0.00386 -0.00036 -0.00173 0.00756 -0.00584 136 4PX 0.00016 -0.00027 -0.00016 -0.09443 -0.12565 137 4PY -0.00004 0.00005 0.00006 0.03345 0.02730 138 4PZ 0.00023 0.00009 -0.00036 0.01090 0.05036 139 5PX -0.00197 0.00037 0.00100 -0.00098 -0.00349 140 5PY -0.00108 0.00013 0.00105 -0.00116 0.00051 141 5PZ -0.00279 0.00005 0.00121 0.00166 -0.00158 142 6PX -0.00026 0.00426 -0.00131 0.00248 -0.00302 143 6PY -0.00299 -0.00113 -0.00177 0.00503 0.00134 144 6PZ 0.00185 -0.00289 0.00093 0.00065 0.00507 145 7D 0 0.00009 -0.00001 -0.00007 -0.00018 -0.00034 146 7D+1 0.00017 -0.00003 -0.00015 0.00019 0.00029 147 7D-1 0.00001 0.00000 0.00002 -0.00007 -0.00016 148 7D+2 0.00002 0.00000 0.00000 0.00037 0.00042 149 7D-2 0.00002 0.00001 0.00000 0.00013 0.00013 150 8D 0 -0.00054 0.00007 0.00045 0.00070 0.00096 151 8D+1 -0.00107 0.00017 0.00094 -0.00019 -0.00118 152 8D-1 -0.00010 -0.00002 -0.00012 -0.00008 0.00032 153 8D+2 -0.00012 0.00000 0.00003 -0.00118 -0.00117 154 8D-2 -0.00015 -0.00002 0.00002 -0.00039 0.00006 155 8 Cu 1S -0.00168 0.00125 0.00076 -0.00028 -0.00001 156 2S -0.00168 0.00027 0.00050 -0.00021 0.00016 157 3S -0.01365 0.01065 0.00681 -0.00777 0.00506 158 4PX 0.00623 -0.01164 -0.00532 -0.04316 -0.04624 159 4PY -0.00016 0.00172 0.00139 -0.00987 -0.12077 160 4PZ 0.00052 -0.00259 -0.00027 -0.05223 -0.14560 161 5PX -0.00505 0.00271 0.00233 -0.00169 -0.00021 162 5PY -0.00069 -0.00082 -0.00234 0.00029 -0.00336 163 5PZ -0.00046 0.00215 -0.00125 -0.00107 -0.00264 164 6PX -0.00369 0.00001 0.00001 -0.00246 0.00378 165 6PY 0.00366 0.00492 0.00726 0.00024 0.00131 166 6PZ 0.00127 -0.00771 0.00183 0.00202 0.00410 167 7D 0 0.00007 -0.00024 -0.00004 -0.00011 -0.00033 168 7D+1 -0.00004 0.00003 0.00006 0.00014 0.00019 169 7D-1 0.00002 0.00001 0.00001 0.00004 0.00004 170 7D+2 -0.00011 0.00039 0.00017 0.00004 -0.00006 171 7D-2 0.00006 -0.00003 0.00003 0.00007 0.00031 172 8D 0 -0.00023 0.00127 0.00010 -0.00001 0.00021 173 8D+1 0.00043 -0.00001 -0.00056 -0.00058 0.00012 174 8D-1 -0.00020 -0.00002 -0.00001 0.00007 -0.00003 175 8D+2 0.00035 -0.00199 -0.00083 0.00015 0.00010 176 8D-2 -0.00058 0.00016 -0.00036 0.00000 -0.00021 177 9 C 1S 0.00109 0.00000 -0.00018 0.00004 -0.00007 178 2S -0.00045 0.00001 0.00003 0.00044 -0.00085 179 3S 0.00010 -0.00015 -0.00145 -0.00284 0.00447 180 4PX 0.00136 0.00057 -0.00006 -0.00003 0.00000 181 4PY -0.00111 0.00004 0.00106 0.00010 -0.00008 182 4PZ 0.00261 -0.00030 -0.00006 0.00026 -0.00045 183 5PX 0.00074 -0.00329 -0.00027 0.00066 0.00028 184 5PY -0.00011 -0.00007 -0.00441 0.00008 0.00075 185 5PZ 0.00169 0.00174 -0.00081 0.00007 -0.00036 186 10 O 1S -0.00003 0.00000 0.00001 0.00000 -0.00001 187 2S -0.00116 -0.00003 0.00019 0.00010 -0.00024 188 3S 0.00286 0.00009 -0.00132 0.00005 0.00041 189 4PX 0.00012 -0.00013 0.00014 -0.00007 0.00011 190 4PY -0.00022 -0.00001 -0.00011 -0.00003 -0.00001 191 4PZ 0.00027 0.00008 0.00025 -0.00011 0.00013 192 5PX -0.00129 0.00063 -0.00059 0.00021 -0.00048 193 5PY 0.00270 0.00010 0.00111 0.00044 -0.00036 194 5PZ -0.00257 -0.00037 -0.00104 0.00061 -0.00058 16 17 18 19 20 O O O O O EIGENVALUES -- -2.80014 -2.80007 -2.79966 -2.79946 -2.79930 1 1 Cu 1S -0.00002 0.00066 -0.00035 -0.00056 0.00057 2 2S 0.00001 0.00073 -0.00019 0.00024 0.00168 3 3S 0.00580 0.01012 -0.00381 -0.01602 -0.01501 4 4PX -0.05049 0.04253 0.40592 -0.34408 0.26779 5 4PY 0.02024 -0.03055 0.04639 0.59853 0.54007 6 4PZ 0.01211 0.00762 -0.42319 -0.12163 -0.27072 7 5PX -0.00100 0.00063 0.00799 -0.00604 0.00747 8 5PY -0.00098 -0.00097 0.00048 0.01274 0.01515 9 5PZ 0.00068 0.00079 -0.00805 -0.00115 -0.00450 10 6PX 0.00071 -0.00267 -0.00147 0.00697 0.00027 11 6PY -0.00190 -0.00483 0.00300 0.00011 -0.01339 12 6PZ -0.00065 -0.00153 0.00396 0.00480 0.00873 13 7D 0 0.00007 -0.00002 -0.00147 -0.00028 -0.00101 14 7D+1 -0.00008 0.00012 0.00020 -0.00083 0.00010 15 7D-1 0.00007 0.00002 -0.00044 0.00089 0.00070 16 7D+2 -0.00010 0.00017 0.00061 -0.00119 -0.00006 17 7D-2 0.00000 0.00010 0.00049 0.00044 0.00098 18 8D 0 -0.00014 0.00009 0.00182 -0.00015 0.00012 19 8D+1 0.00007 -0.00020 -0.00053 0.00047 -0.00010 20 8D-1 -0.00012 -0.00042 0.00061 0.00019 -0.00037 21 8D+2 0.00013 -0.00051 -0.00062 0.00107 -0.00040 22 8D-2 -0.00011 -0.00061 -0.00011 0.00006 0.00006 23 2 Cu 1S 0.00014 -0.00013 -0.00054 0.00022 -0.00068 24 2S 0.00024 -0.00008 -0.00034 0.00033 -0.00093 25 3S -0.00023 -0.00295 0.00128 0.00686 -0.00344 26 4PX -0.00102 0.00869 0.03334 -0.04267 0.15598 27 4PY -0.01279 -0.05286 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-0.00081 0.00041 -0.00025 0.00049 68 2S -0.00021 -0.00070 0.00022 -0.00006 0.00099 69 3S -0.00561 -0.00993 0.00177 0.00552 0.00995 70 4PX 0.14319 -0.14487 -0.21669 0.48732 -0.13445 71 4PY 0.18627 -0.23113 -0.05770 0.20998 0.00741 72 4PZ -0.00704 0.03502 -0.09410 0.14279 -0.09168 73 5PX 0.00095 -0.00354 -0.00511 0.01148 -0.00061 74 5PY 0.00573 -0.00258 -0.00052 0.00275 -0.00349 75 5PZ -0.00029 -0.00110 -0.00019 0.00256 -0.00152 76 6PX 0.00385 0.00143 0.00705 -0.00924 0.00542 77 6PY -0.00139 0.00515 -0.00073 -0.00331 0.00497 78 6PZ -0.00036 0.00581 -0.00047 0.00074 -0.00119 79 7D 0 -0.00018 0.00028 -0.00036 0.00052 -0.00027 80 7D+1 0.00017 -0.00022 -0.00014 0.00026 0.00002 81 7D-1 0.00021 -0.00026 -0.00021 0.00049 -0.00017 82 7D+2 -0.00081 0.00085 0.00054 -0.00121 0.00019 83 7D-2 -0.00003 0.00003 -0.00035 0.00063 -0.00020 84 8D 0 0.00063 -0.00073 0.00070 -0.00073 0.00021 85 8D+1 0.00000 0.00004 0.00038 0.00046 -0.00013 86 8D-1 -0.00004 0.00057 -0.00016 -0.00002 0.00005 87 8D+2 0.00168 -0.00123 -0.00074 0.00074 -0.00012 88 8D-2 0.00016 0.00053 0.00034 -0.00083 -0.00046 89 5 Cu 1S -0.00099 -0.00096 0.00033 0.00111 0.00059 90 2S 0.00005 -0.00026 0.00008 0.00029 0.00000 91 3S -0.02540 -0.02074 0.00725 0.02504 0.00468 92 4PX 0.01400 0.00599 0.00147 0.00072 0.00124 93 4PY -0.00042 -0.00112 0.00141 0.00828 0.00931 94 4PZ 0.00131 0.00292 -0.00179 -0.00062 0.00485 95 5PX 0.00307 0.00131 -0.00153 0.00010 0.00046 96 5PY 0.00194 -0.00218 -0.00062 -0.00045 0.00102 97 5PZ -0.00002 -0.00157 0.00027 -0.00174 0.00733 98 6PX -0.00026 0.00111 -0.00025 -0.00163 -0.00542 99 6PY -0.00610 -0.00238 0.00303 0.00572 -0.00134 100 6PZ 0.00613 0.00594 -0.00005 -0.00360 -0.00589 101 7D 0 0.00024 0.00004 0.00004 -0.00017 -0.00022 102 7D+1 -0.00010 -0.00004 -0.00007 -0.00005 0.00000 103 7D-1 -0.00003 -0.00005 -0.00002 0.00006 -0.00003 104 7D+2 -0.00038 -0.00018 -0.00006 -0.00019 -0.00023 105 7D-2 0.00010 -0.00001 0.00007 0.00007 0.00017 106 8D 0 -0.00139 -0.00015 -0.00016 0.00103 0.00110 107 8D+1 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0.00070 -0.00131 0.00402 156 2S 0.00388 -0.01415 -0.00116 -0.01670 -0.14572 157 3S 0.08150 0.00129 0.01971 -0.04002 -0.04343 158 4PX -0.00164 0.00326 0.00010 0.00340 0.01522 159 4PY 0.00026 -0.00004 -0.00070 0.00051 0.01124 160 4PZ -0.00036 0.00011 0.00059 -0.00055 -0.00855 161 5PX 0.01976 -0.00240 0.00225 -0.01868 -0.02470 162 5PY -0.00055 -0.00375 -0.00008 0.00180 -0.01575 163 5PZ 0.00263 -0.00100 -0.00032 0.00511 0.01370 164 6PX 0.04159 0.00922 0.01053 0.01850 0.00030 165 6PY -0.06505 -0.01515 -0.00721 -0.04747 0.00396 166 6PZ -0.00466 0.00067 0.02233 0.01474 -0.00561 167 7D 0 -0.00099 0.00468 -0.00204 0.00416 0.01870 168 7D+1 0.00065 -0.00085 -0.00191 0.00195 0.04016 169 7D-1 -0.00053 0.00162 0.00193 0.00083 0.03349 170 7D+2 0.00190 -0.00707 0.00304 -0.01124 0.00163 171 7D-2 -0.00046 0.00090 0.00263 -0.00145 -0.09107 172 8D 0 -0.00041 0.00131 -0.00041 0.00225 0.00673 173 8D+1 0.00083 0.00064 -0.00064 0.00247 0.01306 174 8D-1 -0.00033 0.00044 0.00089 0.00033 0.01176 175 8D+2 0.00087 -0.00197 0.00063 -0.00416 -0.00008 176 8D-2 -0.00028 -0.00124 0.00099 0.00008 -0.03158 177 9 C 1S -0.17041 0.02679 0.00003 0.08848 -0.01657 178 2S 0.40484 -0.03768 -0.00017 -0.18260 0.03943 179 3S 0.33329 -0.12100 0.00095 -0.28643 0.04887 180 4PX -0.02865 0.15139 0.34060 -0.09019 -0.00131 181 4PY -0.04091 -0.28622 0.00707 -0.38351 0.04853 182 4PZ -0.05849 0.28692 -0.17197 -0.19470 -0.00095 183 5PX -0.00780 0.03225 0.07112 -0.01848 0.00000 184 5PY 0.05382 -0.01558 0.00005 0.00184 0.02095 185 5PZ -0.01148 0.06542 -0.03693 -0.03610 -0.00076 186 10 O 1S 0.12450 0.02074 0.00007 0.01587 -0.00068 187 2S -0.27904 -0.04271 -0.00002 -0.02961 0.00183 188 3S -0.37471 -0.07379 -0.00096 -0.05852 0.00559 189 4PX 0.00740 0.23262 0.55468 -0.14043 -0.04155 190 4PY 0.39751 0.17330 0.01277 0.41171 -0.00575 191 4PZ 0.03220 0.46864 -0.28029 -0.25863 -0.07418 192 5PX 0.00289 0.09044 0.23429 -0.06588 -0.01626 193 5PY 0.09869 0.04351 0.00477 0.12889 -0.00371 194 5PZ 0.01077 0.18127 -0.11887 -0.12427 -0.02823 41 42 43 44 45 O O O O O EIGENVALUES -- -0.31832 -0.31783 -0.31248 -0.31173 -0.30704 1 1 Cu 1S -0.00107 -0.00101 0.00009 0.00115 0.00030 2 2S -0.00132 0.01442 0.00416 0.01384 0.05586 3 3S -0.05867 -0.04297 0.00664 0.09489 0.05755 4 4PX 0.00348 -0.00273 -0.00693 -0.00066 -0.00078 5 4PY -0.00714 -0.00368 0.00216 0.00399 0.00977 6 4PZ -0.00033 0.00573 0.00430 -0.00287 -0.00465 7 5PX 0.00595 0.01426 0.02304 -0.00373 0.00035 8 5PY 0.02278 0.01368 -0.00679 -0.02724 -0.02026 9 5PZ 0.01502 0.00373 -0.01521 0.00428 0.00812 10 6PX 0.01652 -0.01026 -0.03387 0.00255 -0.00872 11 6PY -0.01269 0.00003 0.00658 -0.02443 0.00520 12 6PZ 0.00003 0.01150 0.02172 0.00729 -0.02084 13 7D 0 0.04310 0.11036 0.00448 -0.03259 -0.09934 14 7D+1 0.02658 0.00755 0.00753 0.02427 -0.08461 15 7D-1 -0.04871 0.04438 0.08878 -0.08961 -0.13737 16 7D+2 0.15360 0.04847 -0.07154 -0.09264 -0.13867 17 7D-2 -0.00120 -0.09078 -0.13587 -0.01403 -0.03886 18 8D 0 0.01361 0.03708 0.00068 -0.01051 -0.03397 19 8D+1 0.00891 0.00256 0.00346 0.00983 -0.03143 20 8D-1 -0.01883 0.01513 0.03312 -0.03433 -0.04995 21 8D+2 0.05128 0.01418 -0.02554 -0.03299 -0.04671 22 8D-2 0.00082 -0.03290 -0.05132 -0.00631 -0.01553 23 2 Cu 1S 0.00009 -0.00203 -0.00031 0.00007 -0.00082 24 2S 0.02116 0.07454 0.01805 -0.00549 -0.00164 25 3S 0.01511 0.00716 0.04232 -0.02533 -0.03709 26 4PX 0.00379 0.00675 0.00021 0.00103 -0.00428 27 4PY -0.00038 0.00679 0.00311 -0.00185 -0.00066 28 4PZ 0.00122 -0.00493 -0.00338 0.00245 0.00045 29 5PX -0.00281 -0.01063 -0.00707 0.00320 0.01533 30 5PY 0.00902 -0.00133 -0.02158 0.00706 0.01192 31 5PZ -0.00244 0.01881 0.01388 -0.01647 -0.01471 32 6PX -0.00234 0.00934 0.01223 -0.00732 -0.00187 33 6PY -0.00409 0.00984 -0.00010 0.01351 -0.00424 34 6PZ 0.00055 0.00159 0.00972 0.00706 0.00529 35 7D 0 -0.02660 0.00105 0.01078 -0.02774 0.02430 36 7D+1 -0.00310 -0.02360 0.00044 -0.00303 0.05642 37 7D-1 0.04240 -0.03889 -0.06114 0.04954 0.03393 38 7D+2 0.03898 -0.00386 -0.02463 0.02111 -0.04710 39 7D-2 0.00607 0.03043 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-0.02365 -0.00061 -0.00762 0.05128 60 7D+2 -0.01231 -0.00877 0.00389 -0.00850 0.01517 61 7D-2 -0.00728 -0.01791 0.00422 -0.00164 0.02711 62 8D 0 0.00244 0.00017 -0.00145 0.00065 -0.00542 63 8D+1 0.00288 0.00490 -0.00011 0.00407 -0.01133 64 8D-1 -0.00783 -0.00866 -0.00075 -0.00217 0.02021 65 8D+2 -0.00380 -0.00267 0.00163 -0.00278 0.00593 66 8D-2 -0.00340 -0.00495 0.00250 -0.00024 0.01058 67 4 Cu 1S -0.00176 -0.00011 0.00029 -0.00003 -0.00083 68 2S 0.06230 0.02572 -0.01989 -0.00252 0.00223 69 3S 0.00539 0.01296 -0.04413 -0.02180 -0.03113 70 4PX -0.00398 -0.00070 0.00275 0.00110 0.00125 71 4PY 0.00751 0.00040 -0.00395 -0.00136 -0.00097 72 4PZ 0.00298 0.00453 0.00119 0.00199 -0.00383 73 5PX 0.01890 -0.00122 -0.01274 -0.01278 -0.01379 74 5PY -0.00304 0.00820 0.02589 0.00747 0.01358 75 5PZ -0.00210 -0.00614 -0.00159 -0.00404 0.00691 76 6PX 0.00711 -0.00601 -0.00487 0.01175 0.00785 77 6PY 0.01410 -0.00908 -0.00266 0.01046 -0.00337 78 6PZ 0.00961 -0.00064 -0.01546 -0.00503 0.00269 79 7D 0 -0.01447 0.02913 0.01451 0.01210 -0.00016 80 7D+1 -0.00525 -0.03367 -0.01361 -0.02363 0.05307 81 7D-1 0.01198 0.04327 0.02914 0.02880 -0.06298 82 7D+2 -0.01458 0.01613 0.02658 0.00455 0.00386 83 7D-2 -0.03540 0.03099 0.05458 0.03312 0.05565 84 8D 0 -0.00515 0.01117 0.00570 0.00402 0.00169 85 8D+1 -0.00188 -0.01207 -0.00445 -0.00998 0.01947 86 8D-1 0.00310 0.01624 0.01182 0.00987 -0.02334 87 8D+2 -0.00363 0.00728 0.01090 0.00233 0.00204 88 8D-2 -0.01344 0.01444 0.02290 0.01395 0.02308 89 5 Cu 1S -0.00220 -0.00267 -0.00045 -0.00001 -0.00182 90 2S 0.04289 0.04497 0.00650 -0.00957 0.13974 91 3S 0.00936 0.01009 0.00458 -0.00716 0.05580 92 4PX 0.01339 0.00283 0.00310 0.00197 -0.00350 93 4PY -0.00197 -0.00186 -0.00050 -0.00224 0.00141 94 4PZ 0.00952 0.01837 -0.00303 0.00371 -0.00620 95 5PX -0.01503 -0.01548 0.01087 -0.01929 0.01848 96 5PY 0.00860 0.00737 -0.00358 -0.01947 -0.02516 97 5PZ -0.02704 -0.03659 -0.00697 -0.02411 0.03803 98 6PX -0.00362 0.01355 0.05641 -0.03477 0.00097 99 6PY 0.01995 0.02556 -0.01268 -0.05109 -0.02861 100 6PZ 0.00738 -0.00069 -0.03928 -0.03554 0.02043 101 7D 0 -0.09337 0.63246 -0.31653 0.09768 -0.15833 102 7D+1 0.24225 -0.16884 0.08252 0.62670 -0.26030 103 7D-1 0.19708 -0.01423 -0.36606 0.25487 0.53337 104 7D+2 0.58658 0.22412 0.33849 -0.21800 0.07331 105 7D-2 -0.32742 0.24675 0.51459 0.28735 0.26587 106 8D 0 -0.03174 0.20441 -0.10047 0.03208 -0.05120 107 8D+1 0.07904 -0.05621 0.02554 0.20413 -0.08535 108 8D-1 0.06620 -0.00419 -0.11931 0.08347 0.17645 109 8D+2 0.18973 0.07215 0.10934 -0.06983 0.02558 110 8D-2 -0.10708 0.08254 0.16887 0.09312 0.08782 111 6 Cu 1S -0.00152 -0.00209 -0.00081 -0.00100 0.00053 112 2S 0.03855 0.12728 -0.02377 0.00393 0.04230 113 3S -0.00700 0.08573 -0.09439 -0.04509 0.04288 114 4PX 0.00585 0.00964 -0.00287 0.00888 -0.00150 115 4PY -0.00067 -0.01054 -0.00398 0.00219 0.00414 116 4PZ -0.00095 -0.01600 0.00667 0.00337 -0.00748 117 5PX -0.00128 -0.02519 0.01776 -0.02025 0.00309 118 5PY -0.00197 0.03402 0.00361 -0.01086 -0.01057 119 5PZ -0.00375 0.03408 -0.02734 -0.01731 0.01555 120 6PX 0.01127 -0.00830 -0.01598 0.03314 -0.01178 121 6PY -0.00682 -0.00670 -0.00924 0.02302 0.02224 122 6PZ 0.01436 -0.01765 -0.01739 -0.00476 -0.00928 123 7D 0 -0.03567 0.15210 -0.13702 -0.11118 0.14602 124 7D+1 -0.02719 -0.09683 0.06923 -0.15192 0.04365 125 7D-1 -0.05077 0.08838 0.09604 -0.06502 -0.11390 126 7D+2 0.06274 0.01045 -0.01582 0.07574 0.01228 127 7D-2 -0.03241 -0.03072 0.01236 -0.00589 0.09660 128 8D 0 -0.01200 0.04964 -0.04636 -0.03962 0.04999 129 8D+1 -0.00957 -0.03243 0.02409 -0.05710 0.01696 130 8D-1 -0.01892 0.03172 0.03684 -0.02339 -0.04204 131 8D+2 0.02197 0.00384 -0.00468 0.02643 0.00455 132 8D-2 -0.01125 -0.01009 0.00515 -0.00103 0.03586 133 7 Cu 1S -0.00207 -0.00201 0.00001 -0.00073 -0.00067 134 2S 0.07217 0.07617 0.00006 0.04457 -0.00191 135 3S -0.00904 -0.00286 0.00317 0.05472 -0.02832 136 4PX -0.00505 -0.00716 0.00001 -0.00497 0.00158 137 4PY -0.00363 -0.00378 0.00028 0.00012 0.00393 138 4PZ -0.00844 -0.00727 -0.00006 -0.00730 0.00120 139 5PX 0.01426 0.00028 0.00967 0.02213 -0.01172 140 5PY 0.00304 0.00596 -0.00213 0.00070 -0.00826 141 5PZ 0.00532 0.01538 -0.00564 0.03245 -0.01390 142 6PX 0.00917 -0.02193 -0.01182 -0.00285 0.00669 143 6PY -0.00129 0.00528 0.00215 -0.01620 -0.00111 144 6PZ -0.02075 -0.00041 0.00873 -0.00090 0.00648 145 7D 0 0.02875 0.02101 -0.00880 0.04971 -0.00440 146 7D+1 0.04368 0.04400 0.00461 0.08658 -0.05348 147 7D-1 0.01360 0.01233 -0.00327 -0.02632 -0.06158 148 7D+2 0.01339 0.01603 0.00469 0.01008 0.00632 149 7D-2 0.00566 0.01334 -0.00672 -0.01153 -0.05218 150 8D 0 0.00958 0.00851 -0.00385 0.01962 -0.00307 151 8D+1 0.01626 0.01536 0.00214 0.03528 -0.02201 152 8D-1 0.00361 0.00435 -0.00045 -0.01056 -0.02327 153 8D+2 0.00530 0.00471 0.00157 0.00317 0.00144 154 8D-2 0.00212 0.00374 -0.00383 -0.00412 -0.01944 155 8 Cu 1S -0.00157 -0.00159 0.00079 -0.00104 0.00038 156 2S 0.12000 0.03506 0.02459 0.00384 0.04240 157 3S 0.09378 -0.01521 0.08652 -0.04857 0.03220 158 4PX -0.01957 -0.00153 -0.00604 0.00075 -0.00521 159 4PY -0.00437 0.00087 0.00640 0.00289 0.00401 160 4PZ 0.00441 0.00548 -0.00050 0.00908 -0.00484 161 5PX 0.04984 -0.00805 0.02720 -0.01219 0.00836 162 5PY 0.02038 -0.00362 -0.01511 -0.01031 -0.01026 163 5PZ -0.01491 -0.00079 -0.00541 -0.02300 0.01059 164 6PX -0.01681 0.01257 0.01252 -0.01062 -0.00453 165 6PY 0.00076 -0.01368 0.01145 0.02887 0.02233 166 6PZ -0.01680 0.01851 0.02036 0.02380 -0.02218 167 7D 0 -0.08815 0.06296 -0.05730 0.00468 -0.01746 168 7D+1 0.00221 -0.07046 0.02925 -0.19254 0.14548 169 7D-1 0.00122 -0.02354 -0.04713 0.02340 0.03174 170 7D+2 0.18121 -0.02262 0.08440 -0.02675 0.02035 171 7D-2 0.00165 -0.05255 -0.15276 -0.07204 -0.12882 172 8D 0 -0.02912 0.02170 -0.01965 -0.00069 -0.00494 173 8D+1 -0.00023 -0.02385 0.00955 -0.07021 0.05203 174 8D-1 0.00148 -0.00885 -0.01840 0.00932 0.01238 175 8D+2 0.06075 -0.00764 0.02680 -0.00919 0.00489 176 8D-2 0.00211 -0.01989 -0.05565 -0.02660 -0.04652 177 9 C 1S 0.00962 0.01177 -0.00103 0.00564 -0.02797 178 2S -0.01969 -0.02351 0.00199 -0.00897 0.06158 179 3S -0.03634 -0.04699 0.00364 -0.03630 0.07972 180 4PX 0.01126 -0.01531 0.00409 0.00501 0.02426 181 4PY -0.03216 -0.04035 0.00269 -0.01764 0.08171 182 4PZ -0.01360 -0.00047 -0.00365 -0.00116 0.05174 183 5PX 0.01777 -0.01385 -0.00585 0.01311 0.00841 184 5PY 0.01079 0.01628 0.00218 0.02453 0.00691 185 5PZ -0.00699 0.01176 0.00210 0.01132 0.01495 186 10 O 1S -0.00134 -0.00176 0.00000 -0.00111 0.00415 187 2S 0.00383 0.00456 0.00045 -0.00062 -0.01182 188 3S 0.01010 0.01559 -0.00122 0.02359 -0.01509 189 4PX -0.09666 0.03810 0.01470 -0.01676 -0.03438 190 4PY 0.04276 0.06047 -0.00035 0.02987 -0.05218 191 4PZ 0.00730 -0.07784 -0.01749 -0.01210 -0.06749 192 5PX -0.05013 0.02325 0.00487 -0.01175 -0.01676 193 5PY 0.01389 0.02117 -0.00006 0.01652 -0.01430 194 5PZ 0.00660 -0.03832 -0.00489 -0.00665 -0.03247 46 47 48 49 50 O O O O O EIGENVALUES -- -0.29447 -0.29435 -0.29236 -0.29190 -0.29184 1 1 Cu 1S 0.00013 0.00005 0.00188 0.00046 0.00074 2 2S 0.07100 0.01122 -0.01261 -0.01766 -0.02407 3 3S 0.11210 0.01740 0.01960 -0.01743 -0.02175 4 4PX 0.00660 0.00362 -0.00041 0.00101 -0.00576 5 4PY 0.00110 -0.00043 -0.01093 0.00118 0.00289 6 4PZ 0.01037 0.00000 0.00204 -0.00576 -0.00316 7 5PX -0.02963 -0.00949 0.00075 0.00365 0.01508 8 5PY -0.01883 -0.00194 0.01393 -0.00045 -0.00246 9 5PZ -0.04059 -0.00332 -0.00267 0.01455 0.01299 10 6PX -0.00022 0.00466 -0.00382 -0.01060 -0.00461 11 6PY 0.00949 0.00161 -0.01957 0.01805 0.02488 12 6PZ 0.00049 -0.00386 -0.00086 -0.00749 -0.01913 13 7D 0 0.16974 -0.12173 0.13809 -0.18124 0.00803 14 7D+1 0.16651 0.09745 0.08384 -0.04611 -0.19657 15 7D-1 -0.03801 -0.03551 -0.18936 0.06042 0.07158 16 7D+2 0.07372 0.10439 0.09984 0.03517 -0.07238 17 7D-2 -0.03929 -0.01625 -0.15552 -0.01372 0.07634 18 8D 0 0.05911 -0.04076 0.04562 -0.06126 0.00231 19 8D+1 0.06048 0.03349 0.02826 -0.01741 -0.06927 20 8D-1 -0.01387 -0.01298 -0.06446 0.02245 0.02513 21 8D+2 0.02440 0.03556 0.03190 0.01281 -0.02177 22 8D-2 -0.01365 -0.00440 -0.05228 -0.00595 0.02669 23 2 Cu 1S -0.00064 -0.00162 -0.00135 0.00048 0.00004 24 2S 0.01214 0.04055 0.05546 -0.05918 -0.00359 25 3S -0.01319 -0.02182 0.02337 -0.04175 -0.00472 26 4PX 0.00289 0.00834 0.01023 -0.00251 -0.00094 27 4PY -0.00887 0.00332 -0.00172 -0.00849 0.00261 28 4PZ -0.00813 0.00304 0.00218 0.00469 0.00189 29 5PX -0.00621 -0.02077 -0.02330 0.01846 0.00255 30 5PY 0.01346 -0.00205 -0.00342 0.01974 -0.00369 31 5PZ 0.00973 -0.00704 0.00263 -0.01134 -0.00433 32 6PX 0.00762 0.01816 0.00883 0.01315 -0.00062 33 6PY -0.03029 0.00694 -0.00299 -0.02625 -0.01237 34 6PZ -0.02495 0.01270 0.00409 0.01067 -0.01280 35 7D 0 0.17069 -0.20259 -0.09868 0.00665 0.09001 36 7D+1 -0.23575 0.09070 0.03692 0.16014 0.16426 37 7D-1 0.02552 0.04852 0.24551 -0.14713 -0.00632 38 7D+2 0.20944 0.16039 0.15964 0.31615 0.01160 39 7D-2 -0.24850 0.10069 -0.01821 -0.12711 0.19013 40 8D 0 0.05552 -0.06873 -0.03272 0.00310 0.03198 41 8D+1 -0.08312 0.03014 0.01208 0.05601 0.05822 42 8D-1 0.00902 0.01837 0.08360 -0.05269 -0.00188 43 8D+2 0.07033 0.05579 0.05292 0.10473 0.00482 44 8D-2 -0.08666 0.03670 -0.00550 -0.04338 0.06702 45 3 Cu 1S 0.00013 -0.00002 -0.00276 0.00023 0.00028 46 2S -0.00087 0.00202 0.12096 -0.00525 -0.00696 47 3S 0.00481 0.00227 0.03864 0.00273 0.00237 48 4PX -0.00393 -0.01197 -0.00584 -0.00003 0.00089 49 4PY -0.01019 0.00033 0.00957 -0.00010 -0.00058 50 4PZ -0.00718 0.00617 -0.01137 0.00110 0.00053 51 5PX 0.01000 0.02894 0.01486 0.00274 -0.00244 52 5PY 0.02425 -0.00104 -0.02397 0.00026 0.00224 53 5PZ 0.01805 -0.01440 0.02873 -0.00312 0.00048 54 6PX -0.00064 -0.00401 -0.00429 0.00727 0.00129 55 6PY -0.00255 0.00040 0.00624 0.00336 0.00642 56 6PZ -0.00181 0.00225 -0.00829 0.00048 0.00676 57 7D 0 0.22732 -0.19456 0.01761 -0.10453 0.10841 58 7D+1 0.17455 0.15989 -0.00826 -0.07353 -0.18812 59 7D-1 0.07606 0.12419 -0.02352 -0.14714 0.01372 60 7D+2 0.19687 0.09803 0.02374 0.19588 0.05652 61 7D-2 0.05839 -0.22346 -0.01649 0.04452 -0.19001 62 8D 0 0.07837 -0.06572 0.00573 -0.03599 0.03523 63 8D+1 0.06341 0.05544 -0.00335 -0.02816 -0.06740 64 8D-1 0.02723 0.04531 -0.00807 -0.05333 0.00456 65 8D+2 0.06676 0.03169 0.00807 0.06750 0.01857 66 8D-2 0.02256 -0.07956 -0.00555 0.01730 -0.06849 67 4 Cu 1S -0.00116 0.00129 -0.00141 -0.00011 0.00044 68 2S 0.02582 -0.03282 0.05874 0.01821 -0.05494 69 3S -0.01992 0.01726 0.02419 0.01185 -0.04071 70 4PX -0.00944 -0.00419 -0.00179 0.00203 0.00450 71 4PY -0.00432 -0.00654 0.00096 0.00599 -0.00763 72 4PZ 0.00363 -0.00701 0.01071 -0.00092 0.00089 73 5PX 0.01298 0.00519 0.00969 -0.00209 -0.01460 74 5PY 0.00707 0.00834 -0.01046 -0.01250 0.02163 75 5PZ -0.01110 0.01811 -0.02078 -0.00188 0.00847 76 6PX -0.02751 -0.01841 0.00163 -0.01045 -0.00418 77 6PY -0.01812 -0.01707 0.00010 0.00136 -0.02469 78 6PZ 0.00821 -0.01759 0.00993 -0.01022 0.01827 79 7D 0 0.07306 -0.16871 0.13930 -0.10982 0.35254 80 7D+1 -0.20068 0.00215 -0.09018 0.18985 0.07567 81 7D-1 -0.05965 -0.19953 0.15161 0.14742 -0.00177 82 7D+2 0.29325 0.21841 0.07661 -0.10389 0.04432 83 7D-2 -0.05668 -0.06105 0.19646 0.02586 -0.13324 84 8D 0 0.02371 -0.05748 0.04575 -0.03606 0.11936 85 8D+1 -0.07207 -0.00036 -0.02997 0.06632 0.02910 86 8D-1 -0.02065 -0.07143 0.05183 0.05292 -0.00207 87 8D+2 0.09956 0.07333 0.02606 -0.03420 0.01351 88 8D-2 -0.01823 -0.02078 0.06679 0.00882 -0.04661 89 5 Cu 1S 0.00024 0.00002 0.00127 -0.00003 0.00008 90 2S 0.00432 -0.00110 -0.09177 0.00697 0.00886 91 3S 0.00176 -0.00006 -0.12596 0.01125 0.01386 92 4PX 0.00000 0.00055 -0.00929 0.00083 0.00055 93 4PY 0.00038 0.00017 0.01454 -0.00086 -0.00093 94 4PZ -0.00005 -0.00056 -0.01791 0.00099 0.00126 95 5PX -0.00816 -0.02490 0.05605 0.00972 -0.00466 96 5PY -0.02083 -0.00029 -0.08783 0.01112 0.01815 97 5PZ -0.01507 0.01467 0.10559 -0.00973 0.00332 98 6PX -0.00021 -0.00384 -0.00246 0.02588 -0.00149 99 6PY -0.00701 0.00122 -0.00195 0.01060 0.02298 100 6PZ -0.00217 0.00321 -0.00268 -0.00462 0.02068 101 7D 0 -0.06105 0.05609 -0.01791 0.00743 -0.03457 102 7D+1 -0.03114 -0.04235 -0.02163 -0.01747 -0.00393 103 7D-1 -0.01692 -0.02041 0.01227 -0.01383 -0.00279 104 7D+2 -0.05663 -0.03381 -0.00266 -0.02158 -0.02273 105 7D-2 -0.00324 0.04593 0.00749 0.01913 -0.00941 106 8D 0 -0.01721 0.01646 -0.00547 0.00201 -0.01079 107 8D+1 -0.00763 -0.01208 -0.00706 -0.00652 -0.00251 108 8D-1 -0.00481 -0.00484 0.00437 -0.00558 -0.00085 109 8D+2 -0.01641 -0.01038 -0.00041 -0.00598 -0.00696 110 8D-2 -0.00021 0.01213 0.00254 0.00671 -0.00438 111 6 Cu 1S -0.00009 0.00012 0.00203 0.00021 -0.00107 112 2S -0.04801 0.05312 -0.01286 -0.01703 0.02801 113 3S -0.07203 0.08278 0.02660 -0.02176 0.02143 114 4PX -0.00315 0.00697 0.00004 0.00640 0.00570 115 4PY 0.00821 -0.00654 -0.00150 0.00902 -0.00283 116 4PZ 0.00003 0.00037 0.01185 -0.00032 0.00119 117 5PX 0.01792 -0.02649 -0.00172 -0.00785 -0.01594 118 5PY -0.02928 0.02837 0.00264 -0.02164 0.01290 119 5PZ -0.00947 0.01089 -0.01356 -0.00116 -0.00069 120 6PX 0.00223 0.00372 -0.00550 0.00386 0.00530 121 6PY 0.00602 0.00048 0.00396 0.01137 -0.01726 122 6PZ 0.00383 -0.00481 0.01998 -0.01172 0.02307 123 7D 0 0.10698 -0.10889 -0.14229 0.06699 -0.02630 124 7D+1 -0.02691 0.06197 0.20741 0.06952 0.06664 125 7D-1 0.04023 -0.06928 -0.22263 0.06368 -0.04780 126 7D+2 0.18781 0.05273 -0.03797 0.42506 0.05132 127 7D-2 0.07938 -0.18168 -0.09424 -0.07158 -0.17107 128 8D 0 0.03599 -0.03713 -0.04540 0.02206 -0.00705 129 8D+1 -0.01020 0.02063 0.06986 0.02497 0.02340 130 8D-1 0.01395 -0.02514 -0.07555 0.02354 -0.01701 131 8D+2 0.06450 0.01683 -0.01301 0.14192 0.01590 132 8D-2 0.02968 -0.06458 -0.03197 -0.02265 -0.06045 133 7 Cu 1S 0.00180 0.00028 -0.00145 -0.00015 -0.00023 134 2S -0.04390 -0.00632 0.06096 0.02893 0.04350 135 3S 0.02355 0.00457 0.02291 0.02278 0.03451 136 4PX 0.00443 -0.00953 -0.00188 -0.00357 -0.00421 137 4PY 0.00768 0.00294 -0.01011 0.00092 0.00133 138 4PZ 0.00091 0.00710 -0.00064 -0.00392 -0.00676 139 5PX -0.00670 0.01339 0.00952 0.01277 0.01152 140 5PY -0.02117 -0.00581 0.02146 0.00376 0.00699 141 5PZ 0.00021 -0.00952 0.00913 0.00871 0.01865 142 6PX 0.00852 -0.03095 -0.00055 -0.02226 0.00385 143 6PY 0.01532 0.00851 -0.00540 0.01384 0.01510 144 6PZ -0.00194 0.02153 -0.00068 0.00209 -0.02302 145 7D 0 0.15194 -0.22660 -0.13322 -0.04716 0.19412 146 7D+1 0.00701 0.08581 -0.21865 0.04558 -0.09675 147 7D-1 -0.06355 -0.18803 0.12861 0.14685 0.01181 148 7D+2 0.10298 0.23823 -0.02889 0.18244 0.26235 149 7D-2 -0.14535 0.15410 0.06308 -0.20220 0.07215 150 8D 0 0.05208 -0.07578 -0.04490 -0.01672 0.06447 151 8D+1 0.00332 0.02832 -0.07486 0.01470 -0.03454 152 8D-1 -0.02382 -0.06672 0.04447 0.05323 0.00510 153 8D+2 0.03441 0.08155 -0.00853 0.06066 0.08930 154 8D-2 -0.05170 0.05588 0.02130 -0.07012 0.02783 155 8 Cu 1S -0.00006 -0.00012 0.00198 -0.00112 -0.00016 156 2S -0.02597 -0.06606 -0.00836 0.03439 -0.00404 157 3S -0.03806 -0.10194 0.02951 0.02845 -0.00951 158 4PX 0.00148 0.00450 0.01010 -0.00156 -0.00079 159 4PY 0.00480 0.00676 -0.00384 -0.00587 0.00831 160 4PZ -0.00155 -0.00829 0.00494 0.00356 0.00607 161 5PX -0.01109 -0.03134 -0.00997 0.00887 -0.00007 162 5PY -0.01371 -0.02565 0.00574 0.01791 -0.01620 163 5PZ 0.00820 0.02875 -0.00826 -0.01295 -0.01012 164 6PX 0.00250 0.00773 0.01943 0.01673 -0.00279 165 6PY 0.00561 -0.00196 0.00030 -0.02391 0.00427 166 6PZ 0.00347 -0.00008 0.00173 0.01419 0.00168 167 7D 0 0.09747 -0.12063 0.18077 -0.03295 0.33969 168 7D+1 -0.01211 0.07816 0.06278 -0.00185 -0.04709 169 7D-1 0.07944 0.18219 -0.18549 -0.16916 0.04448 170 7D+2 0.12907 0.08578 -0.23046 -0.09660 0.23969 171 7D-2 -0.06362 -0.04332 -0.05467 0.04077 -0.03994 172 8D 0 0.03245 -0.04118 0.06013 -0.01095 0.11411 173 8D+1 -0.00484 0.02718 0.02258 0.00006 -0.01411 174 8D-1 0.02842 0.06594 -0.06345 -0.06070 0.01518 175 8D+2 0.04351 0.02930 -0.07607 -0.03138 0.08020 176 8D-2 -0.02262 -0.01469 -0.01937 0.01306 -0.01137 177 9 C 1S -0.00062 -0.00021 -0.01064 0.00056 0.00033 178 2S 0.00121 0.00052 0.03100 -0.00213 -0.00221 179 3S 0.00266 0.00047 -0.00479 0.00369 0.00753 180 4PX -0.00024 -0.00460 0.00392 -0.00082 -0.00029 181 4PY 0.00237 0.00046 0.03160 -0.00157 -0.00081 182 4PZ -0.00055 0.00294 0.00952 -0.00074 -0.00050 183 5PX 0.00055 0.00161 0.00714 -0.00911 0.00019 184 5PY 0.00322 -0.00024 -0.00881 -0.00415 -0.01048 185 5PZ 0.00111 -0.00079 0.01461 0.00044 -0.00753 186 10 O 1S 0.00016 0.00003 0.00096 0.00002 0.00022 187 2S -0.00113 -0.00004 -0.00220 0.00055 0.00083 188 3S 0.00146 -0.00030 -0.00401 -0.00316 -0.00797 189 4PX 0.00458 0.00964 -0.01161 0.00662 0.00109 190 4PY -0.00701 0.00012 -0.01811 -0.00014 -0.00238 191 4PZ 0.00735 -0.00573 -0.02417 0.00060 0.00729 192 5PX 0.00230 0.00418 -0.00445 0.00485 -0.00098 193 5PY -0.00284 0.00006 -0.00441 -0.00145 -0.00303 194 5PZ 0.00392 -0.00253 -0.00993 -0.00104 0.00274 51 52 53 54 55 O O O O O EIGENVALUES -- -0.29159 -0.28860 -0.28777 -0.28769 -0.28417 1 1 Cu 1S -0.00003 -0.00011 0.00128 -0.00059 -0.00174 2 2S 0.00244 0.05254 0.10038 -0.04019 -0.02283 3 3S 0.00282 0.07089 0.16911 -0.06936 -0.09923 4 4PX -0.00829 0.00293 0.00651 -0.00282 -0.00266 5 4PY 0.00131 -0.00332 0.00228 -0.00115 0.00070 6 4PZ 0.00625 0.00536 0.00886 -0.00337 -0.00347 7 5PX 0.01796 -0.01013 -0.02356 0.01993 0.02072 8 5PY -0.00314 -0.00969 -0.02971 0.01047 0.00254 9 5PZ -0.01431 -0.01129 -0.03488 0.00743 0.03024 10 6PX -0.01544 -0.00188 -0.00056 -0.00367 -0.00467 11 6PY 0.00080 -0.02674 -0.00941 0.00302 0.02186 12 6PZ 0.01221 0.00608 0.00432 0.00130 -0.01005 13 7D 0 0.36467 0.02556 0.06507 -0.04625 -0.05685 14 7D+1 -0.15705 -0.20275 -0.17577 0.07326 -0.05495 15 7D-1 0.02318 0.02072 0.03363 -0.00972 0.03354 16 7D+2 -0.19141 0.18354 0.27509 -0.09939 -0.07252 17 7D-2 0.06570 -0.07954 -0.09936 0.02797 0.03866 18 8D 0 0.12156 0.00629 0.02024 -0.01482 -0.01976 19 8D+1 -0.05236 -0.07125 -0.06241 0.02582 -0.02099 20 8D-1 0.00669 0.00708 0.01206 -0.00337 0.01143 21 8D+2 -0.06347 0.06025 0.09215 -0.03355 -0.02338 22 8D-2 0.02320 -0.02649 -0.03334 0.00915 0.01248 23 2 Cu 1S -0.00017 -0.00103 -0.00023 0.00122 -0.00077 24 2S 0.01906 0.08077 0.01095 -0.03145 0.03382 25 3S 0.01202 0.03249 0.00174 0.01500 0.00751 26 4PX 0.00092 0.00069 -0.00002 0.00231 0.00747 27 4PY -0.00279 0.00482 -0.00540 -0.00499 -0.00303 28 4PZ -0.00704 -0.00396 -0.00690 0.00416 0.00359 29 5PX -0.00669 0.00437 0.00042 -0.00789 0.00554 30 5PY 0.00584 -0.00640 -0.00493 0.00146 -0.00444 31 5PZ 0.01554 0.00709 -0.00317 -0.00348 0.00185 32 6PX -0.00408 -0.01883 -0.00303 0.01310 0.02686 33 6PY -0.01067 0.01263 -0.02805 -0.00953 -0.02220 34 6PZ -0.02365 -0.00733 -0.03057 0.00324 0.03087 35 7D 0 0.33814 0.07536 0.41717 -0.09019 -0.15006 36 7D+1 -0.07872 0.16110 0.05819 0.03629 0.22927 37 7D-1 0.08295 0.01921 0.05283 -0.00939 -0.10843 38 7D+2 0.08076 -0.19314 0.17012 0.24559 0.27756 39 7D-2 0.05095 -0.16993 0.06855 -0.00150 -0.17708 40 8D 0 0.11260 0.02630 0.13889 -0.03001 -0.04821 41 8D+1 -0.02578 0.05793 0.02317 0.01056 0.07794 42 8D-1 0.02914 0.00563 0.01776 -0.00317 -0.03643 43 8D+2 0.02728 -0.06600 0.05633 0.08171 0.08986 44 8D-2 0.01925 -0.06116 0.02588 0.00171 -0.05989 45 3 Cu 1S -0.00002 -0.00163 -0.00025 0.00002 0.00167 46 2S -0.00008 0.04127 0.00313 0.00206 0.14279 47 3S -0.00110 -0.07113 -0.01038 0.00210 0.24995 48 4PX -0.00002 0.00077 0.00086 -0.00547 -0.00670 49 4PY 0.00023 -0.00222 0.00475 -0.00124 0.00683 50 4PZ 0.00020 0.00146 0.00416 0.00174 -0.01090 51 5PX 0.00019 -0.01831 -0.00517 0.02846 0.02569 52 5PY -0.00076 0.03463 -0.02151 0.00620 -0.04468 53 5PZ -0.00095 -0.03288 -0.02384 -0.01008 0.04900 54 6PX -0.00302 0.00474 0.00271 -0.02588 -0.00423 55 6PY 0.00051 -0.01077 0.02060 -0.00540 -0.00999 56 6PZ 0.00194 0.00697 0.01822 0.00967 -0.00159 57 7D 0 0.04899 -0.04481 -0.13843 -0.05729 -0.01311 58 7D+1 -0.00594 -0.10976 -0.05649 0.07963 -0.10487 59 7D-1 0.06615 0.19020 -0.00658 0.06535 0.15059 60 7D+2 -0.07486 0.06784 -0.09526 0.07692 0.12511 61 7D-2 -0.06590 0.10211 -0.02495 -0.08644 0.05129 62 8D 0 0.01650 -0.01691 -0.04714 -0.01867 -0.00545 63 8D+1 -0.00147 -0.04065 -0.02220 0.02819 -0.03698 64 8D-1 0.02395 0.07074 -0.00214 0.02499 0.05239 65 8D+2 -0.02600 0.02495 -0.03178 0.02433 0.04203 66 8D-2 -0.02438 0.03823 -0.01094 -0.03128 0.01839 67 4 Cu 1S 0.00015 -0.00090 -0.00108 -0.00077 -0.00083 68 2S -0.01535 0.07491 0.03461 0.02190 0.02604 69 3S -0.00890 0.03074 -0.00687 -0.00803 -0.00435 70 4PX 0.00689 -0.00268 -0.00689 0.00399 0.00062 71 4PY 0.00180 0.00439 0.00096 0.00691 -0.00250 72 4PZ 0.00110 -0.00138 -0.00454 -0.00186 0.00842 73 5PX -0.01679 0.00242 -0.00192 0.00326 -0.00390 74 5PY -0.00316 -0.00513 -0.00343 0.00195 -0.00041 75 5PZ 0.00079 0.00736 0.00677 0.00688 0.00789 76 6PX 0.02366 -0.00125 -0.02094 0.02747 0.01437 77 6PY 0.00993 0.00653 -0.01079 0.02217 -0.01974 78 6PZ 0.00900 -0.02153 -0.01866 -0.00466 0.03987 79 7D 0 0.07483 -0.00326 -0.15841 -0.15539 0.42810 80 7D+1 -0.13882 0.16251 0.25271 -0.10810 -0.04472 81 7D-1 -0.07874 -0.20613 -0.01077 -0.15391 -0.08048 82 7D+2 -0.30958 -0.00082 0.22378 -0.28990 -0.02364 83 7D-2 0.08482 0.13301 -0.03914 0.13105 -0.03025 84 8D 0 0.02495 0.00101 -0.05074 -0.05142 0.14144 85 8D+1 -0.04735 0.05728 0.08712 -0.03797 -0.01221 86 8D-1 -0.02886 -0.07347 -0.00357 -0.05478 -0.02883 87 8D+2 -0.10302 -0.00037 0.07332 -0.09489 -0.00813 88 8D-2 0.02780 0.04615 -0.01191 0.04421 -0.00940 89 5 Cu 1S -0.00001 0.00017 0.00004 0.00000 0.00189 90 2S -0.00060 -0.02205 -0.00235 -0.00032 0.00328 91 3S -0.00096 -0.18265 -0.01784 -0.00303 0.11104 92 4PX -0.00008 0.00029 -0.00004 0.00073 0.00082 93 4PY 0.00005 0.00093 -0.00005 -0.00003 -0.00136 94 4PZ -0.00013 0.00080 -0.00069 -0.00024 0.00200 95 5PX -0.00412 0.02907 0.00003 0.02921 -0.01603 96 5PY -0.00042 -0.05425 -0.03065 0.00536 0.01921 97 5PZ 0.00313 0.05726 -0.01372 -0.00951 -0.02905 98 6PX -0.00954 -0.00570 -0.00275 0.01893 0.00134 99 6PY 0.00008 0.01457 -0.01708 0.00508 -0.00128 100 6PZ 0.00508 -0.01419 -0.01527 -0.00690 0.00179 101 7D 0 -0.01006 0.04438 -0.05136 -0.06525 0.01366 102 7D+1 0.00719 0.06331 0.08437 -0.00007 0.02981 103 7D-1 -0.00004 -0.12205 -0.00471 -0.07117 -0.03268 104 7D+2 0.00833 -0.03000 -0.04735 0.09636 -0.01157 105 7D-2 -0.00133 -0.07367 0.07257 0.02765 -0.02037 106 8D 0 -0.00305 0.01361 -0.01595 -0.01994 0.00422 107 8D+1 0.00237 0.01987 0.02521 0.00048 0.00941 108 8D-1 0.00055 -0.03861 -0.00160 -0.02119 -0.00968 109 8D+2 0.00227 -0.00967 -0.01455 0.02922 -0.00346 110 8D-2 -0.00108 -0.02308 0.02153 0.00779 -0.00602 111 6 Cu 1S -0.00034 -0.00004 -0.00103 -0.00087 -0.00117 112 2S 0.00765 0.07061 -0.07799 -0.06300 -0.03531 113 3S 0.00580 0.09424 -0.13019 -0.10461 -0.08874 114 4PX 0.00509 0.00419 -0.00540 -0.00481 -0.00487 115 4PY 0.00121 -0.00636 0.00654 0.00500 0.00334 116 4PZ 0.00143 0.00270 0.00246 0.00155 -0.00148 117 5PX -0.01373 -0.01434 0.01723 0.02590 0.01879 118 5PY -0.00073 0.01800 -0.02949 -0.01521 -0.02721 119 5PZ -0.00292 0.01406 -0.02343 -0.01600 -0.00177 120 6PX 0.01839 0.00052 0.00123 -0.00508 -0.00990 121 6PY 0.00617 -0.00289 0.00373 -0.00314 0.00629 122 6PZ 0.01106 0.02650 -0.00261 -0.00278 -0.02831 123 7D 0 -0.00837 -0.20043 0.20487 0.16577 0.11283 124 7D+1 0.04892 0.07780 -0.07801 -0.05094 -0.09875 125 7D-1 -0.04514 0.01176 -0.03106 -0.00334 0.05375 126 7D+2 0.19775 0.07444 -0.07266 -0.04758 -0.06831 127 7D-2 -0.13896 0.24041 -0.13621 -0.11173 0.03859 128 8D 0 -0.00230 -0.06486 0.06848 0.05546 0.03668 129 8D+1 0.01631 0.02537 -0.02609 -0.01671 -0.03299 130 8D-1 -0.01585 0.00484 -0.01144 -0.00163 0.01840 131 8D+2 0.06495 0.02623 -0.02511 -0.01671 -0.02165 132 8D-2 -0.04780 0.08414 -0.04827 -0.03948 0.01455 133 7 Cu 1S 0.00002 -0.00106 0.00098 -0.00050 -0.00118 134 2S -0.00300 0.08042 -0.02390 0.01427 -0.01772 135 3S -0.00228 0.03148 0.01354 -0.00543 -0.07313 136 4PX -0.00650 -0.00394 0.00558 0.00652 0.00328 137 4PY 0.00093 0.00201 -0.00485 0.00059 -0.00567 138 4PZ 0.00519 -0.00506 0.00207 -0.00731 0.00637 139 5PX 0.01485 0.00330 0.00075 0.00140 -0.01412 140 5PY -0.00268 -0.00922 0.00934 -0.00510 -0.02035 141 5PZ -0.01201 0.00687 -0.00238 -0.00013 -0.01508 142 6PX -0.00958 -0.00532 0.01534 0.03462 0.01022 143 6PY 0.00023 0.02104 -0.01603 0.00065 -0.03584 144 6PZ 0.00801 -0.00653 -0.00594 -0.02606 0.02323 145 7D 0 -0.23340 0.01540 0.03097 0.38775 -0.16049 146 7D+1 0.09441 -0.08966 -0.06057 -0.18115 0.07965 147 7D-1 -0.08217 -0.20277 0.01083 -0.09793 -0.09879 148 7D+2 0.12824 0.06913 -0.24532 -0.05848 -0.34838 149 7D-2 0.04922 -0.18880 0.17919 0.14800 0.06342 150 8D 0 -0.07724 0.00473 0.01051 0.12798 -0.05222 151 8D+1 0.03119 -0.03146 -0.01937 -0.06078 0.02661 152 8D-1 -0.02852 -0.07283 0.00393 -0.03620 -0.03490 153 8D+2 0.04290 0.02141 -0.08004 -0.01819 -0.11484 154 8D-2 0.01794 -0.06661 0.06193 0.05215 0.01919 155 8 Cu 1S 0.00042 -0.00015 -0.00011 0.00134 -0.00102 156 2S -0.00986 0.05860 -0.00542 0.10548 -0.03927 157 3S -0.00718 0.07950 -0.01057 0.17467 -0.08719 158 4PX 0.00030 0.00045 0.00080 -0.00683 0.00127 159 4PY -0.00263 -0.00477 0.00049 -0.00628 0.00275 160 4PZ -0.00588 0.00509 0.00010 0.00721 -0.00559 161 5PX -0.00235 0.01743 -0.00319 0.04492 -0.01452 162 5PY 0.00390 0.01001 -0.00950 0.01989 -0.02111 163 5PZ 0.01516 -0.00805 -0.00698 -0.02299 0.02112 164 6PX -0.00631 0.02549 0.00111 0.00455 -0.02142 165 6PY -0.00755 -0.00865 0.00531 -0.00153 0.00952 166 6PZ -0.02122 0.01219 0.00471 0.00419 -0.02057 167 7D 0 -0.24650 0.08053 -0.01700 0.14445 -0.14829 168 7D+1 0.06239 -0.01507 0.00106 -0.06893 0.01794 169 7D-1 0.06550 0.22863 -0.01527 0.23500 0.01906 170 7D+2 -0.11738 -0.17096 0.00296 -0.23488 0.09576 171 7D-2 0.04746 -0.01225 -0.01823 0.03975 -0.00361 172 8D 0 -0.08189 0.02586 -0.00574 0.04792 -0.04892 173 8D+1 0.02038 -0.00366 0.00014 -0.02258 0.00548 174 8D-1 0.02390 0.07987 -0.00537 0.08272 0.00837 175 8D+2 -0.03928 -0.05568 0.00108 -0.07843 0.03143 176 8D-2 0.01579 -0.00542 -0.00642 0.01278 -0.00130 177 9 C 1S -0.00007 0.01008 0.00050 0.00053 0.00314 178 2S 0.00016 -0.01566 -0.00043 -0.00115 -0.00730 179 3S 0.00007 -0.06395 -0.00540 -0.00137 -0.00720 180 4PX 0.00025 -0.00824 0.00123 0.00148 -0.00253 181 4PY 0.00021 -0.02509 -0.00076 -0.00137 -0.00841 182 4PZ -0.00004 -0.01700 -0.00125 -0.00327 -0.00597 183 5PX 0.00344 0.00828 0.00167 -0.00073 -0.00256 184 5PY -0.00025 -0.02050 0.00040 -0.00136 0.00477 185 5PZ -0.00184 0.01546 0.00255 -0.00032 -0.00592 186 10 O 1S 0.00001 -0.00105 0.00001 -0.00015 -0.00049 187 2S 0.00003 0.00310 -0.00001 0.00050 0.00113 188 3S -0.00029 0.00464 0.00050 -0.00007 0.00304 189 4PX -0.00178 0.01303 0.00171 -0.00127 0.00359 190 4PY -0.00008 0.01539 -0.00009 0.00061 0.00499 191 4PZ 0.00056 0.02642 0.00303 0.00125 0.00883 192 5PX -0.00181 0.00455 0.00091 -0.00113 0.00254 193 5PY 0.00000 0.00580 0.00023 -0.00019 0.00147 194 5PZ 0.00085 0.00965 0.00187 0.00048 0.00596 56 57 58 59 60 O O O O O EIGENVALUES -- -0.28326 -0.28316 -0.28199 -0.28145 -0.27505 1 1 Cu 1S 0.00027 -0.00183 0.00018 0.00192 -0.00001 2 2S -0.00696 0.04033 -0.00376 -0.02882 -0.00237 3 3S 0.00383 -0.03355 0.00226 0.07930 -0.00483 4 4PX 0.00755 0.00367 0.00031 -0.00096 0.00331 5 4PY -0.00128 -0.00085 -0.00068 -0.00607 -0.00041 6 4PZ -0.00613 0.00270 -0.00037 0.00012 -0.00270 7 5PX 0.00483 0.00539 0.02084 -0.00889 -0.02148 8 5PY -0.00098 -0.00128 -0.00220 0.01586 0.00126 9 5PZ -0.00384 0.00596 -0.01449 -0.01328 0.01768 10 6PX 0.02948 0.00838 0.02219 -0.01287 0.00454 11 6PY -0.00211 -0.01808 -0.00151 -0.00799 -0.00172 12 6PZ -0.02235 0.00576 -0.01858 -0.01016 -0.00134 13 7D 0 -0.32539 -0.02865 -0.10631 -0.03457 0.10664 14 7D+1 0.16695 -0.07258 0.00207 -0.05728 -0.06830 15 7D-1 0.01423 -0.03644 -0.23233 -0.04093 -0.08865 16 7D+2 0.14249 0.12466 0.17234 -0.06423 0.01876 17 7D-2 -0.09626 -0.08854 0.30225 -0.05828 0.14979 18 8D 0 -0.10636 -0.01033 -0.03462 -0.01134 0.03530 19 8D+1 0.05518 -0.02628 -0.00004 -0.01956 -0.02242 20 8D-1 0.00603 -0.01323 -0.07913 -0.01581 -0.02817 21 8D+2 0.04609 0.04043 0.05783 -0.02149 0.00569 22 8D-2 -0.03289 -0.03046 0.10304 -0.02135 0.04821 23 2 Cu 1S -0.00137 0.00074 -0.00099 -0.00060 0.00206 24 2S -0.13150 0.04390 -0.03963 -0.01945 0.00365 25 3S -0.21984 0.08599 -0.10021 -0.05629 0.07054 26 4PX -0.01165 0.00316 -0.00502 -0.00236 0.00020 27 4PY -0.00578 0.00365 -0.00340 -0.00054 -0.00294 28 4PZ 0.00652 -0.00224 0.00305 0.00275 -0.00205 29 5PX 0.05730 -0.02351 0.02560 0.01134 -0.01343 30 5PY 0.02676 -0.01975 0.02122 0.00650 0.00528 31 5PZ -0.03338 0.00305 -0.01970 -0.01626 0.01813 32 6PX -0.00304 -0.00423 -0.00030 0.00028 -0.00431 33 6PY 0.01416 0.02023 -0.00372 0.00059 -0.00098 34 6PZ 0.00081 0.01499 0.00033 0.00429 -0.00832 35 7D 0 0.00509 -0.01007 -0.02858 -0.02108 -0.07917 36 7D+1 -0.13200 0.07248 0.01380 0.05505 -0.23874 37 7D-1 -0.11205 0.05483 0.38855 0.20772 -0.05191 38 7D+2 -0.05179 -0.04803 -0.00725 -0.01302 0.10113 39 7D-2 0.16685 0.03820 -0.06514 0.01556 0.10392 40 8D 0 0.00194 -0.00254 -0.00933 -0.00697 -0.02676 41 8D+1 -0.04412 0.02590 0.00469 0.01788 -0.07963 42 8D-1 -0.03844 0.01882 0.13222 0.07052 -0.01838 43 8D+2 -0.01664 -0.01514 -0.00309 -0.00466 0.03343 44 8D-2 0.05710 0.01446 -0.02157 0.00488 0.03570 45 3 Cu 1S 0.00008 -0.00034 0.00002 0.00012 0.00000 46 2S 0.00904 -0.03088 0.00154 -0.00325 0.00071 47 3S 0.01406 -0.05242 0.00268 0.00224 -0.00040 48 4PX 0.01197 -0.00300 0.00409 0.00173 0.00440 49 4PY 0.00020 -0.01239 -0.00028 0.00297 -0.00067 50 4PZ -0.00741 -0.00543 -0.00262 0.00240 -0.00317 51 5PX 0.00070 -0.00591 -0.00329 -0.00151 -0.02734 52 5PY -0.00225 0.00852 -0.00015 -0.00180 0.00412 53 5PZ 0.00333 -0.01054 0.00275 -0.00225 0.01979 54 6PX 0.04793 -0.01704 0.01403 0.00439 -0.01892 55 6PY -0.00125 -0.04127 -0.00083 0.00857 0.00382 56 6PZ -0.02606 -0.03068 -0.00760 0.00522 0.01303 57 7D 0 0.35286 0.29846 0.08889 -0.06004 -0.07554 58 7D+1 -0.16001 -0.09144 -0.04574 -0.00437 0.03354 59 7D-1 0.10692 -0.04049 0.00666 -0.00198 -0.04636 60 7D+2 -0.30690 0.36505 -0.05861 -0.07831 0.05698 61 7D-2 0.02199 -0.19226 0.02619 0.02572 0.03023 62 8D 0 0.11564 0.09719 0.02939 -0.01960 -0.02502 63 8D+1 -0.05176 -0.03233 -0.01496 -0.00055 0.01127 64 8D-1 0.03738 -0.01490 0.00291 -0.00018 -0.01499 65 8D+2 -0.10147 0.11953 -0.01968 -0.02592 0.01859 66 8D-2 0.00485 -0.06512 0.00783 0.00909 0.00921 67 4 Cu 1S 0.00101 0.00114 0.00094 -0.00074 -0.00178 68 2S 0.11294 0.08505 0.03640 -0.02494 -0.00365 69 3S 0.18189 0.15404 0.09312 -0.07145 -0.05589 70 4PX -0.00736 -0.00491 -0.00310 0.00372 0.00234 71 4PY 0.00723 0.00744 0.00466 -0.00222 0.00255 72 4PZ 0.00692 0.00390 0.00276 -0.00148 -0.00027 73 5PX 0.03919 0.01996 0.01924 -0.02055 -0.01899 74 5PY -0.03408 -0.03839 -0.02803 0.01606 -0.00282 75 5PZ -0.02820 -0.02820 -0.01083 0.00503 0.00910 76 6PX -0.01052 0.01725 -0.00351 0.00345 0.00546 77 6PY -0.01818 0.01109 -0.00020 -0.00082 -0.00040 78 6PZ 0.00668 0.00036 -0.00033 0.00042 0.00596 79 7D 0 0.15888 0.04588 0.02185 0.00214 0.07917 80 7D+1 0.00223 0.06979 0.04786 0.01481 0.20888 81 7D-1 -0.09756 0.00283 -0.08356 0.10041 -0.12989 82 7D+2 0.08316 -0.01711 -0.12990 0.05735 -0.01507 83 7D-2 0.12700 0.11451 -0.32896 0.25156 0.10780 84 8D 0 0.05260 0.01615 0.00794 0.00004 0.02664 85 8D+1 -0.00006 0.02500 0.01574 0.00461 0.06948 86 8D-1 -0.03424 0.00230 -0.02882 0.03379 -0.04369 87 8D+2 0.02799 -0.00542 -0.04396 0.01982 -0.00400 88 8D-2 0.04390 0.03866 -0.11198 0.08545 0.03690 89 5 Cu 1S 0.00008 -0.00051 -0.00016 0.00083 -0.00023 90 2S -0.00026 -0.00059 -0.00145 0.01485 -0.00537 91 3S 0.00430 -0.02132 0.00124 0.00710 -0.00988 92 4PX 0.00023 -0.00010 0.01279 0.00495 0.01025 93 4PY 0.00003 -0.00007 -0.00113 0.01084 -0.00113 94 4PZ -0.00011 -0.00031 -0.00738 0.00614 -0.00868 95 5PX 0.01463 -0.00429 -0.06349 -0.02357 -0.05637 96 5PY 0.00009 -0.01728 0.00671 -0.05151 0.00791 97 5PZ -0.00906 -0.00689 0.03598 -0.02964 0.04417 98 6PX -0.00376 0.00125 -0.01947 -0.00766 -0.03411 99 6PY 0.00020 0.00179 0.00750 -0.03217 0.00805 100 6PZ 0.00210 0.00202 0.01473 -0.01103 0.02424 101 7D 0 0.00496 0.00455 0.04127 -0.11289 0.00006 102 7D+1 -0.00257 0.00494 -0.07751 -0.26665 -0.01268 103 7D-1 -0.00653 0.01195 -0.18772 -0.13521 0.04648 104 7D+2 -0.00198 0.00674 0.06081 -0.04270 -0.01133 105 7D-2 0.00529 0.01078 0.25212 -0.14650 -0.02698 106 8D 0 0.00203 0.00252 0.01239 -0.03218 0.00154 107 8D+1 -0.00178 0.00359 -0.02281 -0.07625 -0.00464 108 8D-1 -0.00369 0.00433 -0.05419 -0.04038 0.01296 109 8D+2 -0.00027 0.00259 0.01713 -0.01275 -0.00347 110 8D-2 0.00392 0.00437 0.07293 -0.04274 -0.00586 111 6 Cu 1S 0.00170 0.00160 0.00160 -0.00086 0.00218 112 2S -0.02869 -0.01640 -0.02611 0.01844 -0.02795 113 3S 0.03877 0.05095 0.06234 -0.03166 0.02230 114 4PX 0.00312 -0.00616 -0.00110 0.00027 -0.00178 115 4PY 0.00594 -0.00314 0.00033 -0.00059 0.00413 116 4PZ -0.00005 -0.00114 0.00510 -0.00348 0.00177 117 5PX -0.00214 -0.01487 0.00758 0.01974 -0.00220 118 5PY 0.01058 0.00890 0.01776 0.00975 -0.01761 119 5PZ 0.00076 -0.00187 -0.00841 0.00918 0.00957 120 6PX 0.01633 -0.02284 0.00429 0.02233 0.01158 121 6PY 0.01840 -0.01465 0.01452 0.01738 -0.01451 122 6PZ -0.00967 -0.00715 0.01144 -0.00865 0.01443 123 7D 0 0.07334 0.00499 -0.02120 -0.05438 -0.25260 124 7D+1 0.02662 -0.12491 -0.15241 -0.26970 -0.35185 125 7D-1 0.06277 -0.01163 -0.18543 -0.19645 0.25554 126 7D+2 0.20054 -0.28458 0.12853 0.14758 -0.02034 127 7D-2 -0.16885 0.01356 0.05446 -0.04625 -0.12126 128 8D 0 0.02344 0.00073 -0.00694 -0.01881 -0.08318 129 8D+1 0.00874 -0.04250 -0.05070 -0.09245 -0.11589 130 8D-1 0.02231 -0.00407 -0.06455 -0.06557 0.08523 131 8D+2 0.06472 -0.09334 0.04244 0.04885 -0.00716 132 8D-2 -0.05772 0.00199 0.01908 -0.01545 -0.04075 133 7 Cu 1S 0.00016 -0.00112 0.00010 0.00085 0.00016 134 2S 0.02334 -0.14145 0.00420 0.03467 -0.00029 135 3S 0.03544 -0.22358 0.01050 0.09270 0.00795 136 4PX -0.00215 0.00745 0.00099 -0.00368 0.00733 137 4PY -0.00173 0.01078 -0.00059 -0.00326 -0.00117 138 4PZ -0.00058 0.00853 -0.00139 -0.00435 -0.00520 139 5PX 0.01631 -0.03642 -0.00379 0.02164 -0.03277 140 5PY 0.00413 -0.03975 0.00196 0.01500 0.00521 141 5PZ 0.00010 -0.04694 0.00687 0.02676 0.02605 142 6PX -0.02130 -0.01062 -0.00233 -0.00211 0.00590 143 6PY 0.00074 0.01641 0.00112 -0.00472 0.00010 144 6PZ 0.01834 -0.01092 0.00078 0.00001 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-0.00126 0.00909 184 5PY 0.00033 0.00755 -0.00142 0.00306 -0.00176 185 5PZ 0.00270 0.00414 -0.00320 -0.00051 -0.00412 186 10 O 1S -0.00006 -0.00005 -0.00025 0.00123 0.00014 187 2S 0.00014 -0.00076 0.00115 -0.00383 -0.00020 188 3S 0.00036 0.00466 -0.00074 -0.00429 -0.00183 189 4PX 0.00215 -0.00164 0.03849 0.02313 0.00619 190 4PY 0.00032 0.00036 0.00400 -0.02178 -0.00195 191 4PZ -0.00074 -0.00366 -0.02402 0.03276 -0.01344 192 5PX 0.00247 -0.00042 0.01834 0.01342 0.00146 193 5PY -0.00010 0.00106 0.00076 -0.00817 -0.00095 194 5PZ -0.00076 -0.00100 -0.01128 0.01846 -0.00656 61 62 63 64 65 O O O O O EIGENVALUES -- -0.27484 -0.27453 -0.27363 -0.27140 -0.27101 1 1 Cu 1S -0.00170 0.00188 0.00001 0.00014 0.00191 2 2S -0.00022 -0.04344 0.00007 -0.00121 -0.01640 3 3S -0.05155 -0.00957 -0.00039 0.00330 0.04937 4 4PX -0.00002 -0.00385 -0.00440 -0.00541 -0.00139 5 4PY 0.00315 0.00032 0.00071 0.00089 -0.00017 6 4PZ -0.00031 -0.00551 0.00302 0.00342 -0.00275 7 5PX 0.00579 0.01411 0.01373 0.03345 0.00137 8 5PY -0.01599 -0.03118 -0.00227 -0.00627 -0.00435 9 5PZ 0.00902 0.02662 -0.00934 -0.02206 0.00830 10 6PX 0.00201 0.01562 0.00839 0.01679 0.00148 11 6PY -0.00741 -0.02502 -0.00141 -0.00283 0.00070 12 6PZ 0.00312 0.02902 -0.00559 -0.01104 0.00321 13 7D 0 0.03601 0.12929 0.02567 -0.03588 0.07066 14 7D+1 -0.13772 0.07066 -0.05255 0.02507 0.17820 15 7D-1 -0.24779 0.36315 -0.24594 -0.07051 0.15789 16 7D+2 0.07871 0.28974 0.11216 0.06537 0.03755 17 7D-2 -0.22881 0.14067 0.35842 0.11140 0.13204 18 8D 0 0.01181 0.04279 0.00901 -0.01198 0.02262 19 8D+1 -0.04580 0.02429 -0.01754 0.00834 0.05691 20 8D-1 -0.08111 0.12132 -0.08101 -0.02248 0.05065 21 8D+2 0.02637 0.09572 0.03668 0.02115 0.01205 22 8D-2 -0.07516 0.04763 0.11828 0.03545 0.04248 23 2 Cu 1S 0.00024 0.00192 0.00021 -0.00212 -0.00097 24 2S -0.00397 -0.00254 -0.00016 -0.00004 -0.00024 25 3S 0.02889 0.08500 0.00642 -0.06155 -0.02627 26 4PX -0.00084 -0.00130 0.00002 0.00383 0.00222 27 4PY -0.00283 0.00458 -0.00557 -0.00351 0.00341 28 4PZ -0.00511 0.00246 -0.00510 -0.00051 0.00503 29 5PX 0.00658 -0.00160 -0.00140 -0.01162 -0.00822 30 5PY 0.00406 -0.03776 0.02387 0.01760 -0.01517 31 5PZ 0.03046 0.00293 0.02344 -0.00030 -0.02446 32 6PX -0.00143 -0.00490 -0.00078 -0.01067 -0.00636 33 6PY -0.00601 0.00377 0.00566 0.00817 -0.00961 34 6PZ -0.00286 0.00139 0.00497 0.00314 -0.01271 35 7D 0 0.00202 -0.01624 0.03483 0.15341 0.01640 36 7D+1 0.02385 -0.03118 0.16144 0.39604 -0.03231 37 7D-1 -0.13015 -0.18679 0.02256 -0.13997 -0.10449 38 7D+2 0.00814 0.11934 0.02713 -0.15728 -0.11060 39 7D-2 -0.10649 0.14508 0.21117 -0.14272 -0.32509 40 8D 0 0.00002 -0.00514 0.01201 0.04983 0.00507 41 8D+1 0.00831 -0.01158 0.05292 0.12837 -0.01014 42 8D-1 -0.04320 -0.06285 0.00739 -0.04616 -0.03433 43 8D+2 0.00252 0.04012 0.00923 -0.05055 -0.03578 44 8D-2 -0.03477 0.04839 0.06951 -0.04637 -0.10497 45 3 Cu 1S -0.00006 0.00012 0.00000 -0.00009 -0.00031 46 2S 0.00420 0.00469 0.00000 0.00014 0.00006 47 3S -0.00442 -0.00050 0.00013 -0.00288 -0.01155 48 4PX -0.00249 0.00108 0.00063 -0.00777 -0.00377 49 4PY -0.00200 0.00408 0.00008 0.00090 -0.00742 50 4PZ -0.00238 0.00111 -0.00027 0.00494 -0.00461 51 5PX 0.01576 -0.00551 -0.00344 0.04415 0.02115 52 5PY 0.01195 -0.02481 -0.00053 -0.00489 0.04289 53 5PZ 0.01568 -0.00468 0.00135 -0.02841 0.02568 54 6PX 0.00768 -0.00708 -0.00202 0.02219 0.01044 55 6PY 0.01591 -0.00758 -0.00019 -0.00263 0.02119 56 6PZ 0.00470 -0.00995 0.00093 -0.01413 0.01279 57 7D 0 0.00058 0.04359 -0.00432 0.07020 -0.11092 58 7D+1 0.07375 0.01320 0.00363 -0.06883 -0.19891 59 7D-1 -0.04258 -0.08391 -0.00611 -0.11936 -0.06898 60 7D+2 -0.08084 0.02355 0.00880 0.02047 -0.05864 61 7D-2 0.00408 -0.06850 0.00832 0.19430 -0.06987 62 8D 0 0.00034 0.01502 -0.00140 0.02288 -0.03631 63 8D+1 0.02455 0.00573 0.00122 -0.02249 -0.06528 64 8D-1 -0.01568 -0.02892 -0.00196 -0.03924 -0.02283 65 8D+2 -0.02717 0.00742 0.00288 0.00682 -0.01919 66 8D-2 0.00046 -0.02310 0.00271 0.06378 -0.02313 67 4 Cu 1S 0.00050 0.00207 -0.00015 0.00202 -0.00122 68 2S -0.00345 -0.00263 0.00022 -0.00021 -0.00002 69 3S 0.03584 0.08787 -0.00446 0.05919 -0.03383 70 4PX -0.00523 0.00338 0.00593 0.00307 0.00456 71 4PY -0.00231 0.00340 0.00451 0.00268 0.00287 72 4PZ -0.00228 -0.00108 0.00094 -0.00312 0.00374 73 5PX 0.02857 -0.00287 -0.02712 -0.01022 -0.02379 74 5PY 0.00055 -0.03611 -0.01898 -0.01520 -0.01188 75 5PZ 0.01605 0.00526 -0.00358 0.00978 -0.01538 76 6PX -0.00248 0.00558 -0.00592 -0.01000 -0.01018 77 6PY -0.00472 0.00337 -0.00432 -0.00559 -0.00783 78 6PZ -0.00159 -0.00501 -0.00007 0.00780 -0.00983 79 7D 0 0.04782 0.04496 -0.04926 -0.13100 0.00983 80 7D+1 -0.03672 -0.03650 -0.18049 -0.38599 -0.00325 81 7D-1 -0.11826 0.11181 -0.16609 0.22372 -0.37009 82 7D+2 -0.01239 -0.05692 0.05997 0.07890 0.01690 83 7D-2 -0.08664 -0.23487 0.00989 -0.03312 0.02258 84 8D 0 0.01596 0.01444 -0.01619 -0.04286 0.00351 85 8D+1 -0.01209 -0.01288 -0.05957 -0.12514 -0.00083 86 8D-1 -0.03876 0.03732 -0.05480 0.07279 -0.11987 87 8D+2 -0.00506 -0.01864 0.01923 0.02553 0.00502 88 8D-2 -0.02875 -0.07946 0.00357 -0.00999 0.00687 89 5 Cu 1S -0.00161 -0.00186 -0.00003 -0.00003 -0.00017 90 2S -0.04070 -0.04117 0.00005 -0.00020 -0.00065 91 3S -0.08051 -0.08849 0.00062 -0.00135 -0.00744 92 4PX -0.01026 -0.00255 0.00163 0.00422 0.00153 93 4PY -0.00034 0.01464 -0.00020 -0.00040 0.00382 94 4PZ -0.01395 -0.00696 -0.00098 -0.00262 0.00146 95 5PX 0.04341 0.00078 -0.00876 -0.02624 -0.01074 96 5PY 0.01569 -0.06324 0.00120 0.00263 -0.02245 97 5PZ 0.05401 0.01338 0.00512 0.01623 -0.01158 98 6PX 0.01244 -0.01459 -0.00459 -0.01462 -0.00650 99 6PY 0.02458 -0.02876 0.00074 0.00212 -0.01289 100 6PZ 0.01215 -0.01482 0.00309 0.00940 -0.00714 101 7D 0 -0.06626 -0.06297 0.00273 0.00803 -0.00509 102 7D+1 -0.15182 -0.10698 -0.00064 -0.00227 0.00481 103 7D-1 0.14339 0.18018 0.00034 0.00828 0.01307 104 7D+2 0.05216 0.03935 -0.00163 -0.00763 -0.00610 105 7D-2 0.06165 0.09369 -0.00073 -0.00544 0.01186 106 8D 0 -0.01832 -0.01936 0.00096 0.00315 -0.00195 107 8D+1 -0.04365 -0.03287 -0.00030 -0.00105 0.00147 108 8D-1 0.04472 0.05453 0.00006 0.00246 0.00377 109 8D+2 0.01723 0.01141 -0.00053 -0.00276 -0.00257 110 8D-2 0.01923 0.02833 -0.00008 -0.00139 0.00373 111 6 Cu 1S 0.00093 -0.00079 0.00028 0.00162 -0.00089 112 2S -0.03835 -0.02114 -0.00338 -0.01328 0.00603 113 3S -0.02810 -0.05714 0.00421 0.04250 -0.02511 114 4PX -0.00532 0.00010 0.00464 -0.00389 -0.00362 115 4PY 0.00322 0.00365 0.00402 0.00031 -0.00409 116 4PZ -0.00165 -0.00293 0.00114 -0.00012 -0.00106 117 5PX 0.02723 -0.00017 -0.01637 0.01725 0.02488 118 5PY -0.01428 -0.02754 -0.01348 0.00553 0.02081 119 5PZ 0.03278 0.02638 -0.00243 0.00491 0.00517 120 6PX 0.00766 0.00806 -0.00596 0.01112 0.01304 121 6PY -0.02364 -0.00633 -0.00609 0.00486 0.00935 122 6PZ 0.02122 0.01358 0.00029 0.00093 0.00492 123 7D 0 -0.27428 -0.20869 0.06238 -0.09885 0.00911 124 7D+1 0.06818 0.01860 0.28106 -0.19889 -0.02155 125 7D-1 0.24993 -0.19952 0.27687 0.04529 -0.16624 126 7D+2 0.05298 -0.01839 -0.06503 0.01429 0.06699 127 7D-2 -0.08918 0.12882 -0.03585 -0.16533 0.05604 128 8D 0 -0.09112 -0.06907 0.02062 -0.03162 0.00282 129 8D+1 0.02040 0.00604 0.09271 -0.06383 -0.00666 130 8D-1 0.08267 -0.06428 0.09111 0.01446 -0.05309 131 8D+2 0.01787 -0.00628 -0.02085 0.00483 0.02173 132 8D-2 -0.03001 0.04234 -0.01197 -0.05291 0.01738 133 7 Cu 1S 0.00289 -0.00003 -0.00007 0.00014 0.00256 134 2S -0.00220 -0.00470 0.00009 -0.00016 -0.00343 135 3S 0.11543 0.02751 -0.00177 0.00424 0.07415 136 4PX -0.00077 -0.00125 -0.00488 0.00565 -0.00011 137 4PY 0.00038 0.00178 0.00082 -0.00092 0.00355 138 4PZ -0.00009 -0.00149 0.00333 -0.00382 -0.00020 139 5PX 0.02137 0.01118 0.02096 -0.02747 0.00544 140 5PY 0.00350 -0.01712 -0.00382 0.00509 -0.00942 141 5PZ 0.02471 0.01663 -0.01463 0.01874 0.00545 142 6PX 0.00057 0.00376 0.00722 -0.01300 -0.00111 143 6PY 0.01082 -0.00002 -0.00112 0.00213 -0.00956 144 6PZ -0.00302 0.00415 -0.00485 0.00852 -0.00083 145 7D 0 0.05839 0.02243 0.01343 -0.01035 -0.02887 146 7D+1 0.28726 0.10724 0.01906 -0.01462 0.03320 147 7D-1 0.12952 -0.17816 0.14679 -0.09733 0.42574 148 7D+2 -0.06401 -0.10497 -0.08712 0.07033 0.07303 149 7D-2 0.15833 -0.07033 -0.22418 0.17864 0.27507 150 8D 0 0.02015 0.00737 0.00377 -0.00322 -0.00940 151 8D+1 0.09754 0.03560 0.00659 -0.00485 0.01005 152 8D-1 0.04394 -0.05920 0.04841 -0.03140 0.13861 153 8D+2 -0.02134 -0.03509 -0.02842 0.02270 0.02430 154 8D-2 0.05348 -0.02333 -0.07414 0.05774 0.08935 155 8 Cu 1S 0.00119 -0.00053 -0.00030 -0.00170 -0.00073 156 2S -0.04070 -0.02255 0.00360 0.01424 0.00508 157 3S -0.02606 -0.05382 -0.00471 -0.04365 -0.02053 158 4PX 0.00141 -0.00149 -0.00045 -0.00136 -0.00062 159 4PY 0.00227 0.00412 -0.00456 0.00011 -0.00467 160 4PZ -0.00611 -0.00164 -0.00380 0.00327 -0.00339 161 5PX 0.01707 0.01698 -0.00051 0.00030 0.00110 162 5PY -0.01353 -0.03092 0.01532 -0.00583 0.02533 163 5PZ 0.03877 0.01346 0.01250 -0.01425 0.02216 164 6PX 0.00955 0.00586 -0.00097 0.00251 0.00171 165 6PY -0.02299 -0.00433 0.00694 -0.00645 0.01285 166 6PZ 0.01859 0.01352 0.00391 -0.00780 0.01324 167 7D 0 0.13072 0.03007 -0.08624 0.04491 0.02025 168 7D+1 -0.22503 -0.10288 -0.22533 0.24555 -0.04546 169 7D-1 0.06973 0.05136 -0.02640 0.08125 0.00080 170 7D+2 -0.06002 -0.25357 -0.05060 -0.06002 -0.03160 171 7D-2 0.32080 -0.11219 -0.32215 -0.07345 -0.20105 172 8D 0 0.04247 0.00966 -0.02891 0.01435 0.00688 173 8D+1 -0.07642 -0.03424 -0.07414 0.07877 -0.01477 174 8D-1 0.02290 0.01731 -0.00872 0.02586 -0.00002 175 8D+2 -0.01924 -0.08327 -0.01701 -0.01934 -0.00995 176 8D-2 0.10587 -0.03548 -0.10600 -0.02334 -0.06431 177 9 C 1S -0.01926 -0.02219 0.00010 -0.00003 -0.00122 178 2S 0.04133 0.04776 -0.00024 0.00005 0.00227 179 3S 0.08076 0.08868 -0.00023 0.00032 0.00624 180 4PX 0.01403 0.01630 -0.00060 -0.00114 0.00072 181 4PY 0.04976 0.05765 -0.00029 0.00000 0.00328 182 4PZ 0.02933 0.03536 0.00000 0.00072 0.00212 183 5PX 0.00416 0.01046 0.00114 0.00160 0.00077 184 5PY -0.00403 0.01041 -0.00010 -0.00016 0.00138 185 5PZ 0.01179 0.01897 -0.00111 -0.00097 0.00110 186 10 O 1S 0.00167 0.00290 -0.00002 -0.00003 0.00037 187 2S -0.00445 -0.00829 0.00012 0.00007 -0.00068 188 3S -0.01094 -0.01121 -0.00008 0.00010 -0.00233 189 4PX -0.03102 -0.02448 0.00206 0.00424 0.00083 190 4PY -0.02540 -0.03479 0.00037 0.00036 -0.00336 191 4PZ -0.05723 -0.05218 -0.00127 -0.00316 -0.00003 192 5PX -0.01844 -0.01316 0.00071 0.00226 0.00082 193 5PY -0.00969 -0.01184 0.00008 0.00009 -0.00161 194 5PZ -0.03375 -0.02783 -0.00008 -0.00172 0.00046 66 67 68 69 70 O O O O O EIGENVALUES -- -0.26992 -0.26991 -0.26870 -0.26846 -0.26138 1 1 Cu 1S -0.00054 -0.00065 -0.00012 0.00105 -0.00030 2 2S 0.00018 0.00054 0.00008 0.00098 0.00856 3 3S -0.02100 -0.02555 -0.00400 0.03017 -0.01917 4 4PX -0.00136 0.00234 0.00220 -0.00115 -0.00059 5 4PY -0.00034 -0.00111 -0.00066 0.00278 -0.00401 6 4PZ 0.00245 0.00025 -0.00104 -0.00289 -0.00054 7 5PX 0.01206 -0.01248 -0.00775 0.00184 -0.00291 8 5PY 0.00630 0.01177 0.00305 -0.01154 0.02966 9 5PZ -0.01309 0.00276 0.00408 0.00751 0.00781 10 6PX -0.00715 0.00084 -0.00610 0.00166 -0.00246 11 6PY 0.00867 0.00824 0.00311 -0.01396 0.01196 12 6PZ -0.00345 -0.01006 0.00262 0.00734 0.00678 13 7D 0 -0.10096 -0.06017 -0.01148 0.19266 -0.04406 14 7D+1 -0.14223 -0.24143 -0.04918 0.45147 0.09948 15 7D-1 0.12053 -0.09318 0.05552 -0.24418 0.36191 16 7D+2 -0.03106 0.05338 -0.01392 -0.09420 -0.11575 17 7D-2 -0.18666 0.13275 -0.03660 -0.08870 -0.11893 18 8D 0 -0.03276 -0.01892 -0.00379 0.06199 -0.01447 19 8D+1 -0.04558 -0.07799 -0.01583 0.14601 0.03191 20 8D-1 0.03876 -0.03077 0.01806 -0.07901 0.11545 21 8D+2 -0.00997 0.01728 -0.00447 -0.03098 -0.03747 22 8D-2 -0.06108 0.04302 -0.01208 -0.02859 -0.03731 23 2 Cu 1S -0.00039 -0.00065 0.00065 0.00050 -0.00002 24 2S 0.00077 0.00070 -0.00006 -0.00090 -0.01243 25 3S -0.01535 -0.02362 0.01534 0.01232 0.01326 26 4PX -0.00491 -0.00422 0.00265 0.00273 0.00170 27 4PY 0.00414 0.00269 -0.00436 -0.00038 0.00456 28 4PZ -0.00267 -0.00354 0.00167 0.00502 -0.00432 29 5PX 0.02934 0.02629 -0.01847 -0.01824 -0.01110 30 5PY -0.02844 -0.01101 0.02200 0.00099 -0.02409 31 5PZ 0.01120 0.02527 -0.00847 -0.02673 0.02342 32 6PX 0.01383 0.01342 -0.00017 -0.00280 0.00197 33 6PY -0.00504 -0.01282 0.00183 0.00016 -0.01041 34 6PZ 0.01249 0.00625 0.00092 -0.00319 0.01401 35 7D 0 0.02767 -0.11593 -0.04341 0.07800 -0.01738 36 7D+1 0.16689 -0.16710 -0.10335 0.04111 0.10008 37 7D-1 0.09167 0.07395 0.02301 0.01519 0.50905 38 7D+2 0.12587 0.03605 -0.02010 0.02073 -0.05706 39 7D-2 0.24101 -0.19441 0.02508 0.13067 -0.12120 40 8D 0 0.00935 -0.03855 -0.01398 0.02564 -0.00552 41 8D+1 0.05380 -0.05476 -0.03359 0.01327 0.03184 42 8D-1 0.02961 0.02367 0.00719 0.00481 0.16235 43 8D+2 0.04172 0.01199 -0.00681 0.00660 -0.01847 44 8D-2 0.07873 -0.06249 0.00814 0.04232 -0.03866 45 3 Cu 1S 0.00266 0.00295 0.00017 -0.00040 0.00006 46 2S -0.00460 -0.00508 -0.00021 0.00090 -0.00705 47 3S 0.08232 0.09139 0.00533 -0.01253 0.01043 48 4PX 0.00019 -0.00094 0.00072 0.00046 0.00134 49 4PY -0.00048 0.00014 -0.00022 0.00073 0.00047 50 4PZ -0.00086 0.00027 -0.00060 0.00035 -0.00088 51 5PX 0.00382 0.00926 -0.01309 -0.00896 -0.00301 52 5PY -0.00518 -0.00907 0.00325 -0.01129 -0.00477 53 5PZ 0.01171 0.00732 0.01097 -0.00755 0.00674 54 6PX -0.00142 0.00214 0.00528 0.00443 0.00826 55 6PY 0.00440 0.00300 -0.00118 0.00575 0.00150 56 6PZ 0.00111 -0.00242 -0.00401 0.00341 -0.00219 57 7D 0 0.04649 0.06911 -0.00435 -0.12468 -0.00501 58 7D+1 0.10351 0.11311 0.00248 -0.44118 -0.02283 59 7D-1 -0.23359 -0.31147 -0.28006 -0.16394 0.02928 60 7D+2 -0.09487 -0.07835 0.14115 0.07341 0.00634 61 7D-2 -0.19765 -0.12715 0.39933 -0.13571 0.01203 62 8D 0 0.01548 0.02263 -0.00279 -0.04015 -0.00164 63 8D+1 0.03389 0.03715 0.00136 -0.14446 -0.00739 64 8D-1 -0.07682 -0.10234 -0.09200 -0.05373 0.00952 65 8D+2 -0.03114 -0.02565 0.04691 0.02543 0.00209 66 8D-2 -0.06490 -0.04193 0.13085 -0.04493 0.00390 67 4 Cu 1S -0.00059 -0.00030 -0.00080 0.00039 0.00022 68 2S 0.00059 0.00071 0.00054 -0.00080 -0.00112 69 3S -0.02134 -0.01304 -0.01981 0.00969 -0.00428 70 4PX -0.00098 -0.00004 -0.00033 0.00355 0.00236 71 4PY 0.00179 0.00325 0.00411 0.00018 -0.00221 72 4PZ -0.00462 -0.00670 -0.00496 0.00361 -0.00032 73 5PX 0.01123 -0.00422 -0.00005 -0.01846 -0.01720 74 5PY -0.00603 -0.02241 -0.01916 -0.00260 0.00597 75 5PZ 0.02946 0.03848 0.03104 -0.02174 0.00310 76 6PX -0.00303 0.00560 -0.00125 -0.00217 -0.00997 77 6PY -0.01025 -0.00454 -0.00266 -0.00028 -0.00177 78 6PZ 0.01434 0.02014 0.00237 -0.00379 -0.00340 79 7D 0 -0.01486 0.10189 0.07666 -0.00288 0.01177 80 7D+1 -0.27829 0.12063 0.06175 0.12477 0.02112 81 7D-1 -0.13686 0.28345 -0.04912 0.11376 0.01596 82 7D+2 0.06710 0.00109 0.01156 0.02094 0.01961 83 7D-2 0.08603 0.01713 0.01177 -0.03758 -0.21626 84 8D 0 -0.00481 0.03323 0.02516 -0.00108 0.00400 85 8D+1 -0.09116 0.03899 0.01988 0.04065 0.00719 86 8D-1 -0.04390 0.09274 -0.01568 0.03679 0.00526 87 8D+2 0.02104 0.00084 0.00384 0.00701 0.00677 88 8D-2 0.02759 0.00485 0.00400 -0.01231 -0.06939 89 5 Cu 1S 0.00048 0.00051 0.00001 0.00009 0.00019 90 2S 0.00007 0.00004 -0.00012 0.00005 -0.00552 91 3S 0.04046 0.04518 0.00380 -0.00799 0.03285 92 4PX 0.00008 0.00085 -0.00023 -0.00067 -0.00994 93 4PY -0.00043 -0.00063 -0.00005 -0.00020 -0.00167 94 4PZ 0.00104 0.00064 0.00052 -0.00090 0.00292 95 5PX 0.00113 -0.00353 0.00153 0.00300 0.04545 96 5PY 0.00041 0.00169 -0.00006 0.00205 0.01852 97 5PZ -0.00337 -0.00042 -0.00246 0.00380 -0.03002 98 6PX 0.00183 -0.00171 -0.00232 -0.00182 0.00541 99 6PY -0.00129 -0.00032 0.00146 -0.00465 -0.00305 100 6PZ -0.00159 0.00117 0.00221 -0.00180 -0.00260 101 7D 0 0.00414 0.01088 0.02858 -0.03074 -0.05727 102 7D+1 0.01904 0.01880 -0.01100 -0.06490 0.03756 103 7D-1 -0.03021 -0.03710 -0.03533 -0.02238 0.11797 104 7D+2 -0.01167 -0.01281 0.00520 -0.01549 0.05474 105 7D-2 -0.02156 -0.01629 0.05599 -0.01002 -0.05768 106 8D 0 0.00075 0.00292 0.00917 -0.00907 -0.01913 107 8D+1 0.00514 0.00488 -0.00366 -0.01847 0.01203 108 8D-1 -0.00811 -0.00992 -0.01000 -0.00671 0.03554 109 8D+2 -0.00319 -0.00362 0.00101 -0.00534 0.01924 110 8D-2 -0.00579 -0.00430 0.01622 -0.00270 -0.01739 111 6 Cu 1S -0.00092 -0.00057 0.00075 -0.00024 -0.00050 112 2S 0.00221 0.00004 0.00202 -0.00173 0.01404 113 3S -0.03179 -0.02348 0.02148 -0.00665 -0.03401 114 4PX 0.00319 -0.00137 0.00038 0.00223 -0.00121 115 4PY -0.00048 -0.00288 0.00279 0.00081 0.00108 116 4PZ 0.00171 0.00101 -0.00253 0.00141 0.00536 117 5PX -0.01691 0.01331 -0.00419 -0.00812 0.00365 118 5PY -0.00387 0.01581 -0.00914 -0.00417 -0.01234 119 5PZ -0.01393 -0.00936 0.00924 -0.00368 -0.04020 120 6PX -0.00078 -0.00485 -0.00069 -0.00423 0.00016 121 6PY 0.00931 0.00516 -0.00552 -0.00088 -0.00538 122 6PZ -0.01089 -0.01064 0.01117 -0.00496 -0.01798 123 7D 0 -0.00505 0.06489 0.02042 -0.01393 0.07214 124 7D+1 -0.15763 0.12851 0.10273 -0.03074 0.00723 125 7D-1 -0.05276 0.15987 -0.24461 0.12143 0.36629 126 7D+2 0.09992 0.07550 -0.14901 0.04025 -0.03795 127 7D-2 0.32448 0.19961 -0.34751 0.14306 -0.13861 128 8D 0 -0.00201 0.02097 0.00713 -0.00472 0.02374 129 8D+1 -0.05107 0.04227 0.03312 -0.00980 0.00152 130 8D-1 -0.01749 0.05145 -0.07901 0.03939 0.11670 131 8D+2 0.03179 0.02451 -0.04813 0.01307 -0.01201 132 8D-2 0.10456 0.06387 -0.11217 0.04622 -0.04432 133 7 Cu 1S -0.00025 -0.00041 0.00005 -0.00067 0.00028 134 2S 0.00077 0.00105 0.00012 0.00072 -0.00423 135 3S -0.01256 -0.01746 0.00075 -0.01428 0.00179 136 4PX -0.00141 -0.00061 0.00289 -0.00122 0.00107 137 4PY 0.00627 0.00649 -0.00058 0.00420 0.00060 138 4PZ -0.00261 -0.00349 -0.00178 -0.00345 0.00091 139 5PX 0.00173 0.00945 -0.01712 0.00444 -0.01074 140 5PY -0.03563 -0.03971 0.00356 -0.02660 -0.00318 141 5PZ 0.01995 0.01616 0.01095 0.01653 0.00210 142 6PX 0.00769 -0.00353 -0.00109 -0.00058 -0.00833 143 6PY -0.01825 -0.01746 -0.00060 0.00021 0.00290 144 6PZ 0.00319 0.01177 0.00113 0.00019 0.00548 145 7D 0 -0.07754 -0.05334 -0.05191 -0.01724 -0.06395 146 7D+1 -0.01159 -0.08988 0.04157 0.00632 0.10326 147 7D-1 0.28175 -0.06369 0.13834 -0.07900 0.03917 148 7D+2 -0.10896 0.03807 -0.03374 -0.05512 0.00783 149 7D-2 -0.16137 0.31315 -0.18419 -0.05252 -0.04338 150 8D 0 -0.02585 -0.01682 -0.01714 -0.00586 -0.02102 151 8D+1 -0.00309 -0.02906 0.01369 0.00179 0.03347 152 8D-1 0.09235 -0.02007 0.04503 -0.02565 0.01262 153 8D+2 -0.03528 0.01199 -0.01083 -0.01811 0.00258 154 8D-2 -0.05223 0.10271 -0.06002 -0.01702 -0.01438 155 8 Cu 1S -0.00051 -0.00096 -0.00078 -0.00040 -0.00003 156 2S 0.00013 0.00233 -0.00120 -0.00200 -0.03116 157 3S -0.02093 -0.03358 -0.02281 -0.01104 -0.00556 158 4PX 0.00058 0.00033 0.00171 0.00105 -0.00295 159 4PY -0.00329 0.00013 -0.00354 0.00059 0.00157 160 4PZ -0.00086 0.00375 0.00074 0.00269 -0.00198 161 5PX -0.00799 -0.00839 -0.00853 -0.00319 0.02766 162 5PY 0.02073 -0.00576 0.01315 -0.00389 -0.00769 163 5PZ 0.00886 -0.02059 -0.00018 -0.00886 0.01237 164 6PX -0.00547 -0.00750 -0.00911 -0.00480 0.01297 165 6PY 0.00454 0.00966 0.00761 0.00030 -0.00247 166 6PZ -0.00788 -0.00732 -0.00404 -0.00575 0.00358 167 7D 0 0.05777 -0.08885 -0.05742 -0.04668 0.10065 168 7D+1 0.16362 -0.02818 -0.04039 -0.02114 0.00884 169 7D-1 0.20132 0.29611 0.43251 0.26455 0.06368 170 7D+2 0.04257 -0.03247 0.06669 0.02990 -0.21781 171 7D-2 0.08612 -0.19218 0.03352 0.05370 -0.09471 172 8D 0 0.01939 -0.02887 -0.01835 -0.01488 0.03314 173 8D+1 0.05323 -0.00928 -0.01329 -0.00695 0.00224 174 8D-1 0.06450 0.09508 0.13966 0.08558 0.02035 175 8D+2 0.01381 -0.01103 0.02121 0.00951 -0.07136 176 8D-2 0.02803 -0.06223 0.01096 0.01760 -0.02963 177 9 C 1S 0.00230 0.00260 0.00031 -0.00095 -0.00581 178 2S -0.00400 -0.00456 -0.00060 0.00186 0.01183 179 3S -0.01344 -0.01502 -0.00154 0.00422 0.02869 180 4PX -0.00210 -0.00296 -0.00391 -0.00097 0.01835 181 4PY -0.00543 -0.00613 -0.00098 0.00244 0.01411 182 4PZ -0.00550 -0.00595 0.00218 0.00056 0.00597 183 5PX -0.00137 -0.00111 -0.00152 -0.00028 0.00089 184 5PY -0.00039 -0.00049 -0.00003 -0.00040 0.00523 185 5PZ -0.00220 -0.00295 0.00075 0.00041 0.00090 186 10 O 1S -0.00035 -0.00041 -0.00002 0.00012 0.00047 187 2S 0.00098 0.00118 0.00015 -0.00068 -0.00141 188 3S 0.00171 0.00189 -0.00007 -0.00009 -0.00186 189 4PX 0.00300 0.00475 0.00387 0.00180 -0.03312 190 4PY 0.00280 0.00342 0.00141 -0.00390 -0.00568 191 4PZ 0.00790 0.00754 -0.00182 -0.00004 -0.00977 192 5PX 0.00213 0.00292 0.00200 0.00052 -0.01708 193 5PY 0.00110 0.00134 0.00063 -0.00116 -0.00188 194 5PZ 0.00492 0.00515 -0.00084 -0.00059 -0.00505 71 72 73 74 75 O O O O O EIGENVALUES -- -0.26130 -0.26073 -0.25861 -0.25846 -0.25617 1 1 Cu 1S -0.00056 0.00014 -0.00048 -0.00134 0.00062 2 2S 0.01382 0.02110 -0.01419 -0.03559 -0.00833 3 3S -0.04065 0.01060 -0.03619 -0.09333 0.00690 4 4PX -0.00186 0.00075 -0.00105 -0.00561 0.00131 5 4PY -0.00777 -0.00046 0.00127 0.00372 -0.00014 6 4PZ -0.00050 0.00137 -0.00393 -0.00860 0.00190 7 5PX 0.01633 -0.00052 0.01547 0.03072 -0.00705 8 5PY 0.05328 0.00761 -0.01123 -0.02607 0.00121 9 5PZ 0.00033 -0.00382 0.01850 0.05516 -0.01042 10 6PX 0.01043 -0.00072 -0.00315 0.00678 -0.00471 11 6PY 0.02340 0.00446 -0.00532 -0.02046 -0.00126 12 6PZ -0.00056 -0.00287 0.00714 0.01334 -0.00515 13 7D 0 -0.04995 -0.02574 0.04359 0.30412 -0.04873 14 7D+1 0.08731 0.07262 0.09289 0.12044 -0.18850 15 7D-1 0.24843 -0.05408 0.08336 0.03019 0.00538 16 7D+2 -0.00092 -0.10577 0.13998 0.37033 0.05247 17 7D-2 0.40512 0.03967 -0.15227 -0.03694 -0.04904 18 8D 0 -0.01654 -0.00893 0.01412 0.10004 -0.01545 19 8D+1 0.02819 0.02294 0.02995 0.03806 -0.06001 20 8D-1 0.07965 -0.01747 0.02665 0.00945 0.00157 21 8D+2 -0.00147 -0.03486 0.04668 0.12242 0.01678 22 8D-2 0.12972 0.01289 -0.04975 -0.01334 -0.01572 23 2 Cu 1S 0.00027 -0.00032 0.00076 0.00026 -0.00070 24 2S -0.01048 0.00832 -0.02886 -0.00789 0.01230 25 3S 0.00364 -0.00095 0.03344 0.00831 -0.02568 26 4PX -0.00092 0.00153 -0.00147 -0.00019 -0.00454 27 4PY 0.00128 0.00003 0.00361 -0.00513 -0.00255 28 4PZ -0.00006 -0.00058 -0.00186 -0.00595 0.00269 29 5PX 0.00567 -0.00830 -0.00002 -0.00176 0.02742 30 5PY -0.01480 0.00021 -0.03028 0.03877 0.01412 31 5PZ -0.00213 -0.00224 0.01705 0.04695 -0.01437 32 6PX 0.00123 -0.00013 0.00052 -0.00144 0.00937 33 6PY -0.01408 -0.00255 -0.01088 0.02031 0.00333 34 6PZ -0.00518 -0.00610 0.00346 0.02292 -0.00320 35 7D 0 0.07189 0.06352 0.00683 -0.22357 -0.08972 36 7D+1 0.01487 0.05136 0.10218 0.18572 -0.24055 37 7D-1 0.15089 -0.02864 0.07796 0.01943 0.03379 38 7D+2 0.06042 0.00067 0.07436 -0.12785 0.10688 39 7D-2 -0.00254 0.01317 -0.14317 0.14206 0.20242 40 8D 0 0.02371 0.02059 0.00214 -0.07350 -0.02836 41 8D+1 0.00497 0.01644 0.03266 0.05904 -0.07559 42 8D-1 0.04794 -0.00876 0.02407 0.00577 0.01061 43 8D+2 0.01961 0.00041 0.02477 -0.04181 0.03364 44 8D-2 -0.00069 0.00438 -0.04565 0.04522 0.06371 45 3 Cu 1S 0.00013 -0.00016 -0.00002 -0.00001 0.00059 46 2S -0.01446 0.01503 -0.00109 -0.00520 -0.01481 47 3S 0.02331 -0.02123 -0.00086 0.00036 0.02962 48 4PX -0.00063 0.00079 -0.00034 -0.00013 -0.00353 49 4PY 0.00142 0.00034 -0.00021 -0.00049 0.00429 50 4PZ 0.00018 0.00119 0.00015 -0.00021 -0.00565 51 5PX 0.00642 -0.00651 0.00655 0.00155 0.02141 52 5PY -0.01184 0.00587 0.00130 0.00402 -0.02491 53 5PZ 0.00660 -0.01111 -0.00268 0.00520 0.03342 54 6PX 0.00030 0.00204 -0.00221 -0.00139 0.00892 55 6PY 0.00517 0.00574 -0.00067 -0.00375 -0.00915 56 6PZ 0.00724 0.00252 0.00024 -0.00378 0.01245 57 7D 0 -0.02035 0.01217 0.09139 -0.03948 -0.13496 58 7D+1 -0.04504 0.05553 0.03710 0.17022 -0.29194 59 7D-1 0.06314 -0.05498 0.13623 0.02171 0.41080 60 7D+2 0.02189 -0.03174 -0.14651 -0.05535 0.12310 61 7D-2 0.03157 -0.01581 -0.09897 0.16126 0.23947 62 8D 0 -0.00659 0.00394 0.02993 -0.01304 -0.04318 63 8D+1 -0.01466 0.01809 0.01194 0.05539 -0.09338 64 8D-1 0.02057 -0.01781 0.04428 0.00694 0.13151 65 8D+2 0.00713 -0.01033 -0.04787 -0.01819 0.03925 66 8D-2 0.01027 -0.00508 -0.03207 0.05237 0.07668 67 4 Cu 1S 0.00011 -0.00033 -0.00041 0.00073 -0.00067 68 2S -0.01544 0.00659 0.01724 -0.02515 0.01260 69 3S 0.01159 0.00138 -0.01968 0.02875 -0.02318 70 4PX -0.00258 -0.00134 -0.00403 -0.00497 0.00338 71 4PY 0.00493 0.00107 -0.00512 -0.00057 -0.00380 72 4PZ -0.00123 0.00110 0.00102 -0.00286 -0.00235 73 5PX 0.01244 0.00274 0.02845 0.04377 -0.01902 74 5PY -0.02984 -0.00491 0.04348 -0.00011 0.02183 75 5PZ 0.00594 -0.00816 -0.00243 0.01424 0.01472 76 6PX 0.00480 -0.00660 0.01473 0.02030 -0.00580 77 6PY -0.01603 -0.00321 0.01715 0.00471 0.00617 78 6PZ 0.00878 -0.00089 -0.00087 0.00412 0.00495 79 7D 0 0.00675 0.01606 -0.07190 0.12772 -0.10435 80 7D+1 0.02338 0.08008 0.03596 0.06585 -0.20492 81 7D-1 0.09791 -0.00908 0.10603 0.01705 0.22122 82 7D+2 0.19502 0.03069 -0.26717 -0.16416 -0.00428 83 7D-2 0.47691 0.01488 -0.00320 0.15860 -0.10494 84 8D 0 0.00199 0.00514 -0.02366 0.04121 -0.03288 85 8D+1 0.00780 0.02575 0.01089 0.02003 -0.06447 86 8D-1 0.03117 -0.00259 0.03354 0.00525 0.06968 87 8D+2 0.06241 0.01017 -0.08671 -0.05377 -0.00150 88 8D-2 0.15202 0.00486 0.00004 0.05031 -0.03293 89 5 Cu 1S 0.00034 -0.00076 0.00017 0.00058 0.00016 90 2S -0.01339 0.00786 0.00054 0.00355 -0.00277 91 3S 0.07304 -0.05678 -0.00082 -0.00042 0.01296 92 4PX 0.00098 -0.00082 0.01611 0.00084 0.00052 93 4PY -0.00603 -0.00522 0.00280 0.01436 0.00109 94 4PZ -0.00662 0.00019 -0.00657 0.00823 -0.00023 95 5PX -0.02107 0.02049 -0.06342 -0.00552 -0.00478 96 5PY 0.05250 0.00792 -0.01055 -0.05182 0.00198 97 5PZ 0.00613 0.02901 0.02539 -0.03627 -0.00507 98 6PX -0.00270 0.00216 0.00915 0.00259 0.00162 99 6PY 0.00249 0.01456 0.00170 -0.00227 -0.00084 100 6PZ 0.00740 -0.00114 -0.00118 0.00728 0.00145 101 7D 0 0.05187 0.08477 0.14953 -0.19790 -0.00168 102 7D+1 -0.04110 0.14854 -0.07123 0.04700 0.00540 103 7D-1 0.11175 -0.07944 0.06553 0.02609 0.00181 104 7D+2 0.07507 0.00444 -0.19974 -0.14419 -0.01857 105 7D-2 0.10722 -0.02670 0.02272 0.10416 0.00417 106 8D 0 0.01766 0.02606 0.04734 -0.06228 -0.00038 107 8D+1 -0.01375 0.04404 -0.02336 0.01435 0.00184 108 8D-1 0.03529 -0.02488 0.01902 0.00735 -0.00011 109 8D+2 0.02386 0.00245 -0.06264 -0.04558 -0.00592 110 8D-2 0.03233 -0.00938 0.00874 0.03136 0.00103 111 6 Cu 1S -0.00055 0.00058 -0.00084 0.00111 0.00067 112 2S -0.02715 -0.00158 -0.02401 0.02452 -0.00447 113 3S -0.03520 0.04777 -0.05967 0.07137 0.01044 114 4PX -0.00163 0.00321 -0.00238 0.00356 0.00145 115 4PY 0.00232 -0.00203 0.00606 -0.00519 -0.00212 116 4PZ 0.00000 -0.00617 -0.00294 0.00445 0.00065 117 5PX 0.00520 -0.02225 0.02170 -0.01941 -0.00781 118 5PY -0.01302 0.00921 -0.03245 0.03916 0.01140 119 5PZ 0.00467 0.03898 0.02192 -0.02703 -0.00350 120 6PX -0.00099 -0.00931 -0.00121 -0.00516 -0.00513 121 6PY -0.00813 -0.00099 -0.01119 0.01059 0.00462 122 6PZ 0.00646 0.01574 0.01386 -0.02040 -0.00034 123 7D 0 -0.15576 0.11705 -0.26843 0.34188 0.01756 124 7D+1 0.07742 0.38634 0.16491 -0.06321 0.03783 125 7D-1 0.09551 -0.12992 0.04451 0.10853 0.01350 126 7D+2 0.00141 -0.04067 -0.00767 0.08174 0.04624 127 7D-2 0.04269 0.09452 -0.10279 0.05914 0.16526 128 8D 0 -0.05169 0.03711 -0.08864 0.11293 0.00587 129 8D+1 0.02526 0.12288 0.05415 -0.02143 0.01191 130 8D-1 0.03005 -0.04160 0.01384 0.03532 0.00424 131 8D+2 0.00029 -0.01275 -0.00193 0.02674 0.01470 132 8D-2 0.01353 0.03034 -0.03267 0.01813 0.05244 133 7 Cu 1S 0.00051 -0.00028 -0.00024 -0.00055 -0.00059 134 2S -0.00913 0.02098 0.00844 0.01867 0.01289 135 3S 0.00351 -0.01724 -0.01146 -0.02798 -0.01981 136 4PX 0.00108 0.00332 -0.00496 0.00325 0.00319 137 4PY 0.00135 -0.00133 0.00013 -0.00204 0.00191 138 4PZ 0.00159 0.00500 0.00449 0.00063 0.00388 139 5PX 0.00047 -0.02136 0.03852 -0.02912 -0.01814 140 5PY -0.01009 0.00566 -0.00421 0.00957 -0.01172 141 5PZ -0.00658 -0.03181 -0.03822 -0.00790 -0.02214 142 6PX 0.00662 -0.01014 0.01929 -0.01152 -0.00603 143 6PY 0.00190 0.00825 -0.00279 0.00149 -0.00365 144 6PZ -0.00388 -0.01635 -0.01682 0.00183 -0.00672 145 7D 0 0.04889 0.19553 0.24864 -0.02060 0.03850 146 7D+1 0.03143 0.52481 -0.05386 0.09132 0.10964 147 7D-1 0.01652 -0.06286 0.13154 0.04096 0.24292 148 7D+2 -0.03490 -0.07238 -0.12892 0.15349 0.06869 149 7D-2 0.07022 0.05262 -0.07208 0.07086 0.18307 150 8D 0 0.01601 0.06228 0.08107 -0.00697 0.01226 151 8D+1 0.01010 0.16737 -0.01822 0.02906 0.03446 152 8D-1 0.00492 -0.01995 0.04184 0.01321 0.07675 153 8D+2 -0.01146 -0.02316 -0.04160 0.04995 0.02191 154 8D-2 0.02265 0.01691 -0.02235 0.02206 0.05772 155 8 Cu 1S -0.00070 0.00052 0.00130 0.00023 0.00065 156 2S -0.00212 -0.00069 0.03732 0.00252 -0.00199 157 3S -0.04886 0.04423 0.09503 0.01129 0.01064 158 4PX 0.00558 -0.00660 0.00108 0.00090 -0.00028 159 4PY 0.00062 -0.00007 -0.00754 0.00034 -0.00191 160 4PZ -0.00026 0.00097 0.00724 0.00126 0.00195 161 5PX -0.03696 0.04164 -0.00905 -0.00376 0.00135 162 5PY -0.00855 -0.00377 0.04728 0.00714 0.00988 163 5PZ -0.00421 -0.00718 -0.04862 -0.00258 -0.01012 164 6PX -0.01521 0.01771 -0.01578 -0.00430 0.00213 165 6PY -0.00574 -0.00804 0.01475 0.00180 0.00372 166 6PZ -0.00553 -0.00229 -0.01255 -0.00512 -0.00457 167 7D 0 -0.01074 0.15461 -0.21401 0.04660 -0.00049 168 7D+1 -0.03231 0.38638 0.16439 0.05090 0.06655 169 7D-1 0.05149 -0.02413 0.09289 0.02770 0.13742 170 7D+2 0.12419 -0.10090 0.35545 0.10473 -0.00718 171 7D-2 0.34778 -0.01635 -0.17100 0.08068 -0.05017 172 8D 0 -0.00346 0.04932 -0.07081 0.01533 -0.00037 173 8D+1 -0.01080 0.12290 0.05370 0.01635 0.02125 174 8D-1 0.01626 -0.00748 0.02911 0.00878 0.04361 175 8D+2 0.03939 -0.03226 0.11787 0.03454 -0.00187 176 8D-2 0.11074 -0.00557 -0.05551 0.02567 -0.01606 177 9 C 1S -0.01143 0.01352 -0.00133 -0.00595 -0.00080 178 2S 0.02328 -0.02732 0.00283 0.01175 0.00209 179 3S 0.05745 -0.06556 0.00542 0.02861 0.00344 180 4PX 0.00827 -0.00953 -0.01693 0.00658 -0.00028 181 4PY 0.02661 -0.03291 0.00317 0.01591 0.00223 182 4PZ 0.02861 -0.02327 0.01224 0.00357 0.00064 183 5PX 0.00073 -0.00130 -0.00376 0.00252 -0.00027 184 5PY 0.00950 -0.01173 0.00107 0.00285 0.00034 185 5PZ 0.00142 -0.00313 0.00378 0.00121 0.00003 186 10 O 1S 0.00065 -0.00195 0.00039 0.00178 0.00007 187 2S -0.00178 0.00579 -0.00140 -0.00530 -0.00021 188 3S -0.00332 0.00786 -0.00048 -0.00733 -0.00040 189 4PX -0.01659 0.01116 0.03142 0.00133 0.00085 190 4PY -0.00566 0.02440 -0.00345 -0.02355 -0.00184 191 4PZ -0.05297 0.02862 -0.01430 0.01290 -0.00104 192 5PX -0.00891 0.00542 0.01723 -0.00006 0.00050 193 5PY -0.00142 0.00918 -0.00121 -0.01056 -0.00059 194 5PZ -0.02759 0.01410 -0.00842 0.00738 -0.00047 76 77 78 79 80 O O O O O EIGENVALUES -- -0.25542 -0.25537 -0.25278 -0.24840 -0.24831 1 1 Cu 1S -0.00002 -0.00023 0.00001 -0.00008 -0.00016 2 2S 0.00387 0.03006 0.00058 -0.00011 0.00064 3 3S 0.00120 0.00067 0.00083 -0.00462 -0.00848 4 4PX 0.00116 0.00002 0.00830 -0.00677 0.00341 5 4PY -0.00044 -0.00192 -0.00147 0.00091 -0.00114 6 4PZ -0.00064 0.00069 -0.00556 0.00498 -0.00151 7 5PX -0.00592 0.00463 -0.04634 0.03579 -0.01604 8 5PY 0.00206 0.00874 0.00821 -0.00518 0.00503 9 5PZ 0.00440 0.00354 0.03115 -0.02457 0.01031 10 6PX -0.01202 0.00573 -0.01846 0.01787 -0.00627 11 6PY 0.00320 0.00065 0.00340 -0.00650 -0.00663 12 6PZ 0.00865 0.00477 0.01256 -0.00988 0.00965 13 7D 0 0.01106 -0.02294 0.28599 -0.23289 0.11299 14 7D+1 0.03566 0.20723 -0.12671 0.08708 -0.10085 15 7D-1 0.07340 -0.06746 0.05749 0.01569 0.03691 16 7D+2 -0.07758 -0.19580 -0.17475 0.14741 0.00656 17 7D-2 -0.10378 0.06504 0.00845 -0.07144 0.03035 18 8D 0 0.00349 -0.00855 0.09390 -0.07618 0.03757 19 8D+1 0.01120 0.06553 -0.04165 0.02898 -0.03200 20 8D-1 0.02322 -0.02107 0.01845 0.00440 0.01153 21 8D+2 -0.02492 -0.06386 -0.05717 0.04846 0.00187 22 8D-2 -0.03264 0.02145 0.00336 -0.02305 0.00937 23 2 Cu 1S -0.00028 0.00004 0.00005 0.00012 0.00002 24 2S -0.00173 0.00380 0.00016 0.01305 0.00198 25 3S -0.02442 0.01344 0.00257 0.01576 0.00210 26 4PX -0.00425 0.00307 0.00011 0.00867 0.00096 27 4PY -0.00102 -0.00253 -0.00751 -0.00535 -0.00342 28 4PZ -0.00168 -0.00140 -0.00716 0.00668 -0.00211 29 5PX 0.02771 -0.01852 -0.00086 -0.04655 -0.00493 30 5PY 0.00310 0.01522 0.04095 0.02941 0.01888 31 5PZ 0.01159 0.00485 0.03970 -0.03697 0.01170 32 6PX 0.01419 -0.00935 -0.00008 -0.01973 -0.00213 33 6PY -0.00254 0.01221 0.01552 0.01511 0.01649 34 6PZ 0.01188 -0.00033 0.01485 -0.01991 0.01243 35 7D 0 -0.00316 0.17674 -0.29135 0.20359 -0.16033 36 7D+1 0.05885 0.21039 0.08368 -0.15202 -0.02828 37 7D-1 0.13603 -0.07907 -0.01762 0.07532 -0.00856 38 7D+2 0.18091 -0.03477 -0.16767 -0.32361 -0.13375 39 7D-2 0.20349 0.15744 0.08261 0.12769 -0.00807 40 8D 0 -0.00124 0.05640 -0.09566 0.06675 -0.05197 41 8D+1 0.01873 0.06558 0.02696 -0.04951 -0.00807 42 8D-1 0.04207 -0.02428 -0.00589 0.02372 -0.00280 43 8D+2 0.05824 -0.01154 -0.05507 -0.10612 -0.04359 44 8D-2 0.06344 0.04947 0.02655 0.04134 -0.00145 45 3 Cu 1S -0.00003 0.00003 0.00000 0.00002 0.00003 46 2S 0.00094 0.00020 0.00001 0.00109 0.00125 47 3S -0.00119 0.00410 0.00001 0.00202 0.00327 48 4PX -0.00502 0.00283 -0.00009 0.00896 0.00075 49 4PY 0.00126 0.00508 0.00005 0.00202 0.00767 50 4PZ 0.00417 0.00159 0.00010 -0.00302 0.00633 51 5PX 0.03500 -0.02113 0.00059 -0.05718 -0.00473 52 5PY -0.00895 -0.03519 -0.00047 -0.01274 -0.04854 53 5PZ -0.02920 -0.01328 -0.00075 0.01929 -0.04042 54 6PX 0.02340 -0.01499 -0.00026 -0.03761 -0.00282 55 6PY -0.00600 -0.02226 -0.00006 -0.00771 -0.03067 56 6PZ -0.01857 -0.00991 0.00009 0.01272 -0.02660 57 7D 0 0.16410 0.16871 0.00559 -0.26820 0.37819 58 7D+1 -0.05936 0.38202 -0.00430 0.13174 -0.13070 59 7D-1 -0.25338 0.25004 -0.00268 -0.08498 0.02331 60 7D+2 0.06584 0.10769 0.00249 0.39798 0.27812 61 7D-2 0.41063 0.11858 0.00152 -0.07119 -0.15066 62 8D 0 0.05357 0.05426 0.00186 -0.08792 0.12425 63 8D+1 -0.01947 0.12154 -0.00140 0.04357 -0.04233 64 8D-1 -0.08052 0.07965 -0.00082 -0.02729 0.00768 65 8D+2 0.02036 0.03559 0.00078 0.13035 0.09133 66 8D-2 0.13083 0.03732 0.00044 -0.02390 -0.04887 67 4 Cu 1S 0.00031 -0.00005 -0.00005 -0.00006 0.00010 68 2S 0.00218 0.00390 0.00040 -0.00700 0.01118 69 3S 0.02799 0.00719 -0.00236 -0.00840 0.01278 70 4PX -0.00039 -0.00292 0.00831 -0.00364 -0.00058 71 4PY 0.00174 -0.00197 0.00601 0.00064 -0.00502 72 4PZ 0.00514 0.00174 0.00146 -0.00680 0.00888 73 5PX 0.00133 0.01434 -0.04644 0.02062 0.00266 74 5PY -0.00742 0.01193 -0.03283 -0.00362 0.02811 75 5PZ -0.03413 -0.01109 -0.00805 0.03734 -0.04812 76 6PX -0.00542 0.00728 -0.01766 0.01752 0.00438 77 6PY 0.00160 0.00975 -0.01273 0.00152 0.01908 78 6PZ -0.02047 -0.00613 -0.00319 0.01838 -0.02134 79 7D 0 -0.08597 0.03526 -0.00239 0.22641 -0.35726 80 7D+1 0.04498 0.31338 0.04282 -0.14564 0.04359 81 7D-1 -0.29388 0.12221 -0.02815 -0.03680 -0.02106 82 7D+2 -0.05373 -0.01716 0.33828 -0.14535 -0.09665 83 7D-2 -0.03729 -0.08371 -0.10815 0.02958 0.07205 84 8D 0 -0.02860 0.01034 -0.00061 0.07427 -0.11654 85 8D+1 0.01465 0.09870 0.01464 -0.04677 0.01536 86 8D-1 -0.09225 0.03832 -0.00872 -0.01077 -0.00691 87 8D+2 -0.01696 -0.00471 0.11080 -0.04757 -0.03199 88 8D-2 -0.01097 -0.02616 -0.03545 0.00991 0.02303 89 5 Cu 1S -0.00007 -0.00022 -0.00001 0.00001 0.00003 90 2S -0.00054 -0.00288 -0.00003 -0.00025 -0.00024 91 3S -0.00045 0.00395 0.00005 0.00043 0.00036 92 4PX 0.00552 -0.00345 0.00051 0.00088 -0.00020 93 4PY -0.00188 -0.00597 -0.00018 0.00011 0.00050 94 4PZ -0.00406 -0.00233 -0.00042 -0.00048 0.00030 95 5PX -0.01701 0.00969 -0.00189 -0.00227 0.00068 96 5PY 0.00527 0.01861 0.00066 -0.00013 -0.00087 97 5PZ 0.01259 0.00540 0.00147 0.00128 -0.00063 98 6PX 0.00890 -0.00693 0.00039 -0.00530 -0.00057 99 6PY -0.00112 -0.00683 0.00002 -0.00124 -0.00490 100 6PZ -0.00686 -0.00553 -0.00029 0.00174 -0.00400 101 7D 0 0.08955 0.03926 0.00769 0.02538 -0.02105 102 7D+1 -0.03541 -0.03351 -0.00248 0.00111 0.02905 103 7D-1 0.03305 -0.02614 0.00227 0.02603 0.00265 104 7D+2 -0.04715 0.09398 -0.00345 -0.03661 -0.01440 105 7D-2 -0.03405 -0.04866 -0.00091 -0.01020 0.02941 106 8D 0 0.02813 0.01252 0.00243 0.00784 -0.00703 107 8D+1 -0.01130 -0.00923 -0.00084 -0.00045 0.00793 108 8D-1 0.00947 -0.00735 0.00066 0.00702 0.00068 109 8D+2 -0.01437 0.02928 -0.00107 -0.01106 -0.00466 110 8D-2 -0.00904 -0.01475 -0.00019 -0.00215 0.00807 111 6 Cu 1S 0.00030 0.00013 -0.00006 -0.00011 0.00012 112 2S -0.02633 -0.01263 -0.00271 -0.00179 -0.00089 113 3S 0.00311 -0.00123 -0.00457 -0.00741 0.00690 114 4PX 0.00087 -0.00083 -0.00834 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-0.00030 -0.00058 -0.00604 -0.01316 135 3S -0.00188 -0.02994 -0.00011 -0.00765 -0.01638 136 4PX 0.00343 0.00133 -0.00830 -0.00352 -0.00013 137 4PY -0.00013 0.00537 0.00152 0.00499 0.00963 138 4PZ -0.00240 0.00155 0.00565 -0.00021 -0.00560 139 5PX -0.01787 -0.00634 0.04758 0.02065 0.00120 140 5PY -0.00001 -0.03609 -0.00866 -0.02775 -0.05301 141 5PZ 0.01287 -0.00554 -0.03227 0.00111 0.03238 142 6PX -0.01127 0.00246 0.01979 0.01870 -0.00108 143 6PY 0.00038 -0.02069 -0.00350 -0.01433 -0.02411 144 6PZ 0.00851 0.00495 -0.01343 -0.00369 0.02074 145 7D 0 0.04120 -0.10521 0.30208 0.06393 -0.26167 146 7D+1 -0.07226 -0.06204 -0.13499 -0.06185 0.06565 147 7D-1 -0.18823 0.26566 0.04305 -0.04726 -0.03313 148 7D+2 0.06762 -0.04566 -0.17917 -0.22275 -0.31703 149 7D-2 0.31129 0.14526 0.03032 0.12668 0.05801 150 8D 0 0.01328 -0.03372 0.09903 0.02072 -0.08582 151 8D+1 -0.02286 -0.01892 -0.04432 -0.02024 0.02096 152 8D-1 -0.05920 0.08344 0.01376 -0.01431 -0.01068 153 8D+2 0.02089 -0.01587 -0.05855 -0.07324 -0.10345 154 8D-2 0.09804 0.04622 0.01048 0.04032 0.01987 155 8 Cu 1S -0.00036 0.00025 0.00004 0.00016 0.00001 156 2S 0.02399 -0.01763 0.00215 0.00069 -0.00159 157 3S -0.00430 0.00172 0.00356 0.01001 -0.00048 158 4PX 0.00137 -0.00095 -0.00016 -0.00030 0.00018 159 4PY -0.00085 -0.00115 0.00715 0.00111 -0.00672 160 4PZ -0.00051 -0.00056 0.00706 0.00000 -0.00663 161 5PX -0.00843 0.00497 0.00087 0.00175 -0.00064 162 5PY -0.00004 0.00945 -0.03977 -0.00377 0.03447 163 5PZ 0.00812 -0.00012 -0.03940 -0.00233 0.03350 164 6PX -0.00189 0.00170 -0.00033 -0.00720 -0.00103 165 6PY 0.00189 0.01158 -0.01517 0.00347 0.01760 166 6PZ 0.01173 0.00439 -0.01478 -0.00681 0.01513 167 7D 0 -0.05243 0.02515 -0.28873 -0.04508 0.27219 168 7D+1 -0.04045 -0.08393 0.09714 0.03362 -0.03113 169 7D-1 -0.21296 0.16201 -0.02550 -0.07798 0.01738 170 7D+2 0.12372 -0.09284 -0.15861 0.03250 0.15995 171 7D-2 -0.07444 -0.09040 0.08746 -0.02437 -0.02608 172 8D 0 -0.01720 0.00876 -0.09481 -0.01507 0.08896 173 8D+1 -0.01243 -0.02663 0.03142 0.01086 -0.01075 174 8D-1 -0.06718 0.05115 -0.00833 -0.02401 0.00579 175 8D+2 0.04071 -0.03036 -0.05205 0.01097 0.05235 176 8D-2 -0.02371 -0.02833 0.02823 -0.00775 -0.00910 177 9 C 1S 0.00057 0.00158 0.00005 -0.00009 -0.00022 178 2S -0.00103 -0.00290 -0.00011 0.00022 0.00042 179 3S -0.00315 -0.00805 -0.00018 0.00030 0.00124 180 4PX -0.00641 0.00104 -0.00041 -0.00085 0.00036 181 4PY -0.00160 -0.00432 -0.00005 0.00036 0.00074 182 4PZ 0.00330 -0.00218 0.00003 0.00064 -0.00006 183 5PX -0.00353 0.00090 -0.00007 -0.00072 0.00024 184 5PY 0.00081 0.00222 0.00000 0.00008 -0.00037 185 5PZ 0.00231 -0.00030 -0.00008 0.00050 -0.00028 186 10 O 1S -0.00025 -0.00076 -0.00004 -0.00002 0.00001 187 2S 0.00053 0.00194 0.00010 -0.00001 -0.00004 188 3S 0.00186 0.00443 0.00015 0.00022 -0.00027 189 4PX 0.01067 -0.00745 0.00101 0.00154 -0.00066 190 4PY 0.00310 0.00795 0.00024 -0.00018 -0.00090 191 4PZ -0.00831 -0.00511 -0.00094 -0.00133 0.00024 192 5PX 0.00645 -0.00376 0.00054 0.00095 -0.00053 193 5PY 0.00153 0.00369 0.00010 -0.00003 -0.00049 194 5PZ -0.00478 -0.00229 -0.00046 -0.00082 0.00007 81 82 83 84 85 O O O V V EIGENVALUES -- -0.20472 -0.20379 -0.19080 -0.10909 -0.10196 1 1 Cu 1S -0.00050 0.00268 -0.00142 0.00349 -0.00109 2 2S -0.06257 0.27461 -0.14046 0.14246 -0.04965 3 3S -0.02358 0.10086 -0.09022 -0.02141 -0.03257 4 4PX 0.02443 0.00987 0.00274 -0.00318 -0.01718 5 4PY -0.00352 -0.00838 -0.02326 -0.00868 0.00046 6 4PZ -0.01868 0.00434 0.01084 -0.00296 0.01906 7 5PX -0.08018 -0.01247 -0.01812 0.03132 0.07761 8 5PY 0.00702 0.04175 0.06588 0.07778 -0.01158 9 5PZ 0.05323 0.00952 -0.04683 0.02640 -0.08981 10 6PX -0.01933 0.01941 0.00779 0.05744 -0.04694 11 6PY 0.00689 0.00104 -0.00952 0.01567 0.03539 12 6PZ 0.00000 0.03061 0.00728 0.05246 -0.01324 13 7D 0 0.12951 0.00647 -0.07938 -0.00396 -0.06357 14 7D+1 -0.05667 0.00922 -0.04946 0.02141 0.03690 15 7D-1 0.04282 0.05332 0.03014 -0.02961 0.02330 16 7D+2 -0.08682 -0.05442 -0.07737 -0.03111 0.00385 17 7D-2 -0.04390 0.03744 0.04307 -0.00895 -0.05571 18 8D 0 0.04140 0.00091 -0.02485 -0.00100 -0.01790 19 8D+1 -0.01768 0.00134 -0.01447 0.00662 0.01006 20 8D-1 0.01355 0.01683 0.01057 -0.00744 0.00691 21 8D+2 -0.02743 -0.01806 -0.02456 -0.00880 0.00070 22 8D-2 -0.01385 0.01199 0.01448 -0.00182 -0.01626 23 2 Cu 1S -0.00196 0.00072 0.00114 0.00043 0.00756 24 2S -0.25519 0.09192 0.07761 0.01113 0.27205 25 3S -0.06501 0.03311 0.07362 0.07804 0.16819 26 4PX 0.00590 0.00080 0.02159 -0.01641 -0.00939 27 4PY -0.01410 -0.02264 -0.01467 0.01129 -0.01875 28 4PZ 0.00060 -0.02255 0.02179 -0.01505 0.01250 29 5PX -0.04817 0.00793 -0.06432 0.06750 0.07435 30 5PY 0.02452 0.07521 0.04546 -0.04257 0.09548 31 5PZ 0.01758 0.06288 -0.06741 0.06394 -0.06586 32 6PX -0.01124 0.00521 0.00356 0.01093 0.08321 33 6PY -0.01346 0.00758 0.00037 -0.01843 -0.00007 34 6PZ 0.01017 -0.00206 -0.00287 -0.01983 -0.05252 35 7D 0 -0.00059 -0.13327 0.07901 -0.03353 -0.01135 36 7D+1 0.04203 0.05329 -0.05559 0.02064 -0.01817 37 7D-1 0.00574 -0.01719 -0.03807 -0.03321 0.00202 38 7D+2 -0.09582 -0.06784 -0.11181 0.03524 -0.02185 39 7D-2 -0.00317 0.07633 0.03377 -0.03119 -0.00005 40 8D 0 -0.00050 -0.04264 0.02523 -0.00990 -0.00310 41 8D+1 0.01196 0.01789 -0.01743 0.00579 -0.00590 42 8D-1 0.00036 -0.00506 -0.01299 -0.00836 -0.00084 43 8D+2 -0.03008 -0.02204 -0.03575 0.01036 -0.00622 44 8D-2 0.00067 0.02421 0.01058 -0.00872 0.00093 45 3 Cu 1S 0.00000 0.00008 0.00277 -0.00574 -0.00031 46 2S -0.00033 0.02774 0.31267 -0.21939 -0.01175 47 3S -0.00030 0.00501 0.08504 -0.10230 -0.00715 48 4PX 0.02801 -0.00847 0.00108 -0.00151 -0.03055 49 4PY 0.00086 -0.02450 0.00330 0.01690 -0.00068 50 4PZ -0.01401 -0.01846 0.00217 -0.00548 0.01443 51 5PX -0.08612 0.02462 -0.01818 0.02005 0.11896 52 5PY -0.00281 0.07777 0.01753 -0.08894 0.00101 53 5PZ 0.04304 0.05386 -0.03504 0.04761 -0.05387 54 6PX 0.00237 -0.00008 -0.01048 0.02724 0.02750 55 6PY -0.00018 0.00394 0.02511 -0.01672 -0.00210 56 6PZ -0.00043 -0.00020 -0.02071 0.04995 -0.00746 57 7D 0 -0.12341 -0.13696 0.02805 0.00568 0.05286 58 7D+1 0.08538 -0.03576 0.03421 -0.01320 -0.01267 59 7D-1 0.02928 -0.03057 -0.05031 0.00641 0.03541 60 7D+2 0.09504 -0.13252 -0.00323 0.01995 -0.06072 61 7D-2 -0.08184 0.00403 -0.02898 -0.00408 -0.01835 62 8D 0 -0.03955 -0.04401 0.00831 0.00175 0.01533 63 8D+1 0.02736 -0.01166 0.00967 -0.00366 -0.00425 64 8D-1 0.00943 -0.00951 -0.01390 0.00225 0.00914 65 8D+2 0.03044 -0.04246 -0.00036 0.00599 -0.01724 66 8D-2 -0.02634 0.00139 -0.00811 -0.00102 -0.00402 67 4 Cu 1S 0.00154 0.00147 0.00101 0.00028 -0.00529 68 2S 0.19711 0.19341 0.06636 0.00793 -0.19997 69 3S 0.04918 0.05866 0.06827 0.07217 -0.11807 70 4PX 0.01533 -0.02159 0.00877 -0.00634 -0.00019 71 4PY 0.01820 -0.01125 -0.01305 0.00984 0.02285 72 4PZ -0.00431 -0.00667 0.03029 -0.02286 -0.00061 73 5PX -0.06505 0.04926 -0.02701 0.02889 0.01544 74 5PY -0.03433 0.05456 0.03970 -0.03777 -0.11773 75 5PZ 0.02639 0.03343 -0.09220 0.09286 -0.01600 76 6PX -0.01521 -0.00516 0.00642 0.00566 0.02463 77 6PY 0.00728 0.01548 0.00458 0.00017 -0.04751 78 6PZ 0.00123 0.00624 0.00269 0.01274 -0.05398 79 7D 0 0.03056 0.02091 -0.14047 0.05844 0.02900 80 7D+1 -0.04583 -0.02327 0.04977 -0.02082 0.03640 81 7D-1 0.01421 0.05471 -0.03195 -0.02344 0.01876 82 7D+2 0.11998 -0.13148 -0.00779 -0.01531 0.03063 83 7D-2 -0.05780 0.01014 -0.04005 -0.01569 -0.01858 84 8D 0 0.01022 0.00721 -0.04458 0.01679 0.00845 85 8D+1 -0.01410 -0.00651 0.01612 -0.00632 0.01006 86 8D-1 0.00353 0.01682 -0.01069 -0.00597 0.00500 87 8D+2 0.03903 -0.04196 -0.00283 -0.00408 0.00929 88 8D-2 -0.01683 0.00480 -0.01346 -0.00372 -0.00395 89 5 Cu 1S 0.00004 -0.00127 -0.00435 -0.00934 -0.00062 90 2S 0.00060 -0.03583 -0.25812 -0.21306 -0.01459 91 3S -0.00190 0.00987 0.03202 0.20857 0.00353 92 4PX 0.03440 -0.00883 -0.00587 0.01167 0.04404 93 4PY 0.00110 -0.02913 0.00913 -0.04355 -0.00023 94 4PZ -0.01720 -0.01940 -0.01132 0.02493 -0.02065 95 5PX -0.10670 0.02337 0.01299 -0.04759 -0.19167 96 5PY -0.00309 0.08628 -0.02456 0.13413 0.00108 97 5PZ 0.05378 0.05301 0.02863 -0.09562 0.09224 98 6PX 0.03876 -0.01669 -0.01411 -0.02391 0.01253 99 6PY 0.00691 -0.02620 -0.01102 -0.01513 0.03983 100 6PZ -0.01410 -0.02864 0.00062 0.03499 0.03232 101 7D 0 0.06953 0.08495 -0.05119 -0.01119 -0.01240 102 7D+1 -0.04343 0.01691 -0.05522 0.01398 0.03788 103 7D-1 -0.00612 0.00922 0.04952 -0.11743 0.05371 104 7D+2 -0.05726 0.08128 -0.00815 -0.04794 -0.01864 105 7D-2 0.03499 -0.01214 0.02718 -0.06554 -0.07048 106 8D 0 0.02207 0.02623 -0.01292 -0.00176 -0.00067 107 8D+1 -0.01421 0.00546 -0.01307 0.00606 0.00677 108 8D-1 -0.00282 0.00319 0.01246 -0.03029 0.01084 109 8D+2 -0.01788 0.02515 -0.00277 -0.01295 -0.00562 110 8D-2 0.01224 -0.00338 0.00692 -0.01715 -0.01366 111 6 Cu 1S -0.00194 -0.00224 -0.00091 0.00038 -0.00449 112 2S -0.21276 -0.20367 -0.09358 0.07313 -0.16021 113 3S -0.07436 -0.09118 -0.07078 -0.06163 -0.04271 114 4PX 0.01444 -0.02047 0.00596 0.00503 -0.00431 115 4PY 0.01709 -0.01070 -0.00915 -0.00196 -0.02550 116 4PZ -0.00073 -0.00345 0.02868 0.01866 0.00795 117 5PX -0.06081 0.05121 -0.02584 -0.00615 0.00393 118 5PY -0.03547 0.05018 0.03656 -0.00437 0.12734 119 5PZ 0.01515 0.01787 -0.08548 -0.11190 0.00245 120 6PX -0.02576 -0.00485 -0.00359 0.00291 -0.06166 121 6PY 0.00702 0.01615 -0.00769 -0.06304 -0.02265 122 6PZ 0.00220 0.00470 0.00214 0.00579 0.04510 123 7D 0 -0.00236 -0.00176 0.11681 0.05675 0.04860 124 7D+1 0.04710 0.00548 -0.06316 -0.01157 0.03503 125 7D-1 -0.00171 -0.05779 0.05155 -0.03915 0.01681 126 7D+2 -0.10999 0.12360 0.01110 -0.02229 0.03745 127 7D-2 0.05280 -0.00713 0.04452 -0.02025 -0.02750 128 8D 0 -0.00150 -0.00160 0.03664 0.01463 0.01475 129 8D+1 0.01497 0.00186 -0.02041 -0.00298 0.01020 130 8D-1 -0.00070 -0.01816 0.01695 -0.01014 0.00435 131 8D+2 -0.03526 0.03882 0.00343 -0.00608 0.01064 132 8D-2 0.01551 -0.00350 0.01324 -0.00564 -0.00660 133 7 Cu 1S 0.00041 -0.00174 0.00182 0.00395 -0.00171 134 2S 0.05733 -0.25193 0.12424 0.11723 -0.06186 135 3S 0.01425 -0.05754 0.08253 0.10889 -0.02943 136 4PX 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0.00102 0.00603 156 2S 0.27624 -0.09575 -0.10408 0.07095 0.22492 157 3S 0.10152 -0.04980 -0.08400 -0.08193 0.07882 158 4PX 0.00153 0.00217 0.02150 0.01388 -0.00004 159 4PY -0.01224 -0.02189 -0.01130 -0.00410 0.02281 160 4PZ -0.00102 -0.02057 0.01752 0.01133 -0.01486 161 5PX -0.03114 -0.00164 -0.06043 -0.10017 -0.05414 162 5PY 0.02272 0.07495 0.04163 0.01464 -0.10943 163 5PZ 0.01909 0.05931 -0.06223 -0.04539 0.06792 164 6PX -0.01087 0.00241 -0.00922 -0.04528 -0.04424 165 6PY -0.01581 0.01214 0.00394 -0.02393 -0.02267 166 6PZ 0.02714 0.00277 -0.00959 -0.01591 0.05913 167 7D 0 0.01208 0.11414 -0.08056 -0.02966 -0.00699 168 7D+1 -0.05398 -0.05570 0.02987 0.02620 -0.02671 169 7D-1 -0.00576 0.01457 0.05301 -0.04583 0.01340 170 7D+2 0.06291 0.06939 0.10329 0.02032 -0.04219 171 7D-2 0.00656 -0.08726 -0.01704 -0.03808 0.00570 172 8D 0 0.00339 0.03643 -0.02555 -0.00777 -0.00180 173 8D+1 -0.01625 -0.01799 0.00854 0.00657 -0.00894 174 8D-1 -0.00043 0.00422 0.01640 -0.01213 0.00266 175 8D+2 0.02053 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1S 0.00288 -0.00561 0.00427 0.00153 -0.00003 2 2S 0.06367 -0.10895 -0.06168 -0.02732 0.00060 3 3S -0.06163 0.24897 -0.08887 -0.01616 -0.00181 4 4PX -0.02412 0.01221 -0.02375 -0.02716 -0.04793 5 4PY 0.00525 0.04182 -0.02850 -0.00682 0.00858 6 4PZ -0.03652 0.00657 -0.04130 -0.00230 0.03267 7 5PX 0.13263 -0.11557 0.11164 0.09356 0.20759 8 5PY 0.00814 -0.23310 0.12536 0.03151 -0.03674 9 5PZ 0.19155 -0.10819 0.17269 0.02179 -0.14133 10 6PX 0.11707 -0.14468 0.28466 0.09392 0.35098 11 6PY 0.09930 -0.22715 0.31950 0.13426 -0.06861 12 6PZ 0.12688 -0.17408 0.32447 0.10938 -0.23502 13 7D 0 0.01492 0.02813 0.01504 -0.02440 -0.00604 14 7D+1 -0.00523 0.04086 -0.00389 0.00994 0.00716 15 7D-1 0.00711 0.00361 -0.01070 -0.03660 0.02835 16 7D+2 0.03047 0.01599 -0.01038 0.02709 -0.01066 17 7D-2 -0.00646 -0.00100 -0.02725 0.02441 -0.04112 18 8D 0 0.00501 0.00799 0.00570 -0.00714 -0.00452 19 8D+1 -0.00010 0.00979 0.00182 0.00440 0.00285 20 8D-1 0.00006 0.00037 -0.00022 -0.00779 0.00501 21 8D+2 0.00821 0.00554 -0.00193 0.00781 -0.00010 22 8D-2 -0.00283 -0.00117 -0.00459 0.00590 -0.00830 23 2 Cu 1S -0.00306 0.00459 0.00300 -0.00245 0.00005 24 2S -0.14800 0.06778 -0.05390 0.04904 -0.00289 25 3S 0.26256 -0.10874 -0.07393 0.09426 -0.01951 26 4PX -0.00344 -0.04100 -0.02914 0.02185 0.00108 27 4PY -0.00959 -0.01283 -0.00896 0.03028 -0.04312 28 4PZ 0.00857 0.01240 0.03142 -0.00652 -0.03897 29 5PX -0.07025 0.23173 0.12650 -0.09526 -0.00458 30 5PY -0.00073 0.10346 0.04800 -0.10538 0.18622 31 5PZ 0.00677 -0.10394 -0.11275 0.04115 0.16786 32 6PX -0.02678 0.36043 0.31923 -0.23708 -0.01369 33 6PY -0.04144 0.17585 0.17227 -0.17396 0.34330 34 6PZ -0.00391 -0.23268 -0.17633 0.13907 0.29857 35 7D 0 -0.00818 -0.00877 0.02334 0.00931 -0.01698 36 7D+1 -0.04030 0.01458 -0.01462 -0.03793 -0.03437 37 7D-1 0.02351 0.05789 -0.00806 0.00697 -0.00224 38 7D+2 0.01060 0.00790 -0.00669 0.02260 -0.00789 39 7D-2 0.03898 -0.01367 -0.03581 -0.02519 -0.03758 40 8D 0 -0.00243 -0.00355 0.00703 0.00450 -0.00650 41 8D+1 -0.01071 0.00269 -0.00709 -0.00734 -0.00584 42 8D-1 0.00589 0.01288 -0.00343 0.00321 -0.00077 43 8D+2 0.00331 0.00437 0.00017 0.00622 -0.00345 44 8D-2 0.01051 -0.00241 -0.00633 -0.00902 -0.00641 45 3 Cu 1S 0.00875 0.00150 -0.00010 -0.00003 0.00001 46 2S 0.18420 -0.11813 0.00442 -0.00286 0.00004 47 3S 0.14748 0.33992 0.00761 0.01935 -0.00438 48 4PX 0.02343 0.01186 0.01917 -0.01463 -0.00011 49 4PY -0.04482 -0.02153 0.02114 0.01304 -0.00070 50 4PZ 0.04557 0.02064 0.00668 0.01943 -0.00045 51 5PX -0.11740 -0.01032 -0.05846 0.04321 0.00118 52 5PY 0.22042 0.02280 -0.06695 -0.04453 0.00316 53 5PZ -0.22710 -0.01462 -0.02221 -0.05630 0.00077 54 6PX -0.12115 -0.05643 -0.01827 0.01810 -0.00257 55 6PY 0.23983 0.15110 -0.02957 -0.01718 0.00148 56 6PZ -0.23030 -0.11549 -0.00302 -0.02198 0.00167 57 7D 0 -0.00047 0.00232 0.01620 0.04190 -0.00065 58 7D+1 -0.00087 0.00783 0.04057 -0.00585 0.00074 59 7D-1 0.00209 -0.00662 0.02404 -0.01457 0.00051 60 7D+2 0.00041 -0.00241 0.02995 0.00539 0.00011 61 7D-2 0.00130 -0.00529 -0.00946 0.03932 -0.00045 62 8D 0 0.00044 0.00138 0.00479 0.01336 -0.00026 63 8D+1 0.00126 0.00403 0.01084 -0.00228 0.00019 64 8D-1 -0.00265 -0.00537 0.00633 -0.00370 0.00013 65 8D+2 -0.00107 -0.00178 0.01035 0.00123 0.00002 66 8D-2 -0.00137 -0.00338 -0.00324 0.01027 -0.00013 67 4 Cu 1S -0.00312 0.00427 0.00042 0.00420 -0.00011 68 2S -0.14804 0.07004 -0.00955 -0.06641 0.00158 69 3S 0.26482 -0.11709 0.00655 -0.11779 0.00944 70 4PX 0.00672 0.02115 0.02245 0.02987 0.04594 71 4PY -0.01127 -0.02041 0.00954 -0.04015 0.03492 72 4PZ 0.00139 -0.02900 -0.00101 -0.02187 0.00755 73 5PX 0.02984 -0.14380 -0.06627 -0.13023 -0.19806 74 5PY -0.01922 0.15599 -0.02350 0.16473 -0.15057 75 5PZ -0.06087 0.14830 0.00919 0.10202 -0.03322 76 6PX 0.00644 -0.25946 -0.04322 -0.30844 -0.34846 77 6PY -0.03959 0.27641 0.03073 0.36324 -0.27272 78 6PZ -0.01243 0.20334 0.05396 0.26023 -0.05669 79 7D 0 -0.02615 0.01430 -0.00988 -0.00356 0.01154 80 7D+1 -0.02739 -0.00609 -0.02548 0.02295 0.04217 81 7D-1 0.04898 0.01405 -0.03335 -0.01901 0.03241 82 7D+2 0.00679 0.02039 0.04324 -0.01003 -0.00414 83 7D-2 -0.00238 0.05558 -0.01006 0.00523 -0.00606 84 8D 0 -0.00656 0.00510 -0.00263 -0.00297 0.00233 85 8D+1 -0.00752 -0.00311 -0.00620 0.00327 0.00880 86 8D-1 0.01322 0.00456 -0.00787 -0.00163 0.00612 87 8D+2 0.00164 0.00484 0.01355 -0.00349 0.00292 88 8D-2 -0.00110 0.01184 -0.00392 -0.00260 -0.00224 89 5 Cu 1S 0.00105 0.00452 0.00039 0.00027 0.00005 90 2S 0.05703 0.18101 -0.00492 0.00315 0.00030 91 3S 0.41357 -0.15837 -0.01199 -0.02460 0.00773 92 4PX 0.00671 0.01311 0.02243 -0.01633 -0.00041 93 4PY -0.01105 -0.02356 0.02289 0.01312 -0.00029 94 4PZ 0.01270 0.02230 0.00816 0.02285 -0.00049 95 5PX -0.05895 -0.02539 -0.07212 0.04820 0.00331 96 5PY 0.08146 0.02910 -0.07720 -0.04533 0.00084 97 5PZ -0.11239 -0.03657 -0.02814 -0.07060 0.00143 98 6PX 0.03912 0.01528 0.02347 -0.02357 -0.00289 99 6PY 0.01269 0.03584 -0.04138 -0.01493 0.00529 100 6PZ 0.08648 0.07400 -0.00064 0.05093 -0.01041 101 7D 0 0.02420 0.00694 -0.01208 -0.04470 0.00044 102 7D+1 0.05782 0.01852 -0.03715 0.01245 -0.00132 103 7D-1 -0.11509 -0.04847 -0.02058 0.01213 -0.00033 104 7D+2 -0.03882 -0.01681 -0.03180 -0.00145 -0.00001 105 7D-2 -0.05995 -0.02439 0.01266 -0.03914 0.00121 106 8D 0 0.00442 0.00118 -0.00389 -0.01354 0.00015 107 8D+1 0.01186 0.00410 -0.00954 0.00352 -0.00017 108 8D-1 -0.02471 -0.01146 -0.00537 0.00280 -0.00009 109 8D+2 -0.00894 -0.00475 -0.01093 -0.00041 -0.00002 110 8D-2 -0.01306 -0.00580 0.00392 -0.00962 0.00012 111 6 Cu 1S 0.00204 -0.00611 -0.00055 -0.00446 0.00020 112 2S 0.06926 -0.10634 0.00931 0.06251 0.00180 113 3S -0.04184 0.25282 0.00060 0.12009 0.00829 114 4PX -0.02450 0.01441 0.01971 0.03100 0.04716 115 4PY 0.03742 -0.00834 0.00449 -0.04277 0.03589 116 4PZ -0.00937 -0.03812 -0.00154 -0.02580 0.00805 117 5PX 0.13925 -0.12551 -0.06283 -0.14092 -0.20424 118 5PY -0.19493 0.11754 -0.00403 0.18420 -0.15539 119 5PZ 0.00455 0.20314 0.01116 0.12147 -0.03634 120 6PX 0.10219 -0.18866 -0.03204 -0.32543 -0.32280 121 6PY -0.18212 0.11158 0.07490 0.30410 -0.23407 122 6PZ -0.03565 0.23259 0.03655 0.32617 -0.06740 123 7D 0 -0.03304 -0.02551 0.00926 0.00169 -0.01138 124 7D+1 0.00856 0.00504 0.02784 -0.02130 -0.03990 125 7D-1 0.00176 -0.00524 0.03428 0.01657 -0.03022 126 7D+2 0.00056 -0.01468 -0.03933 0.01058 0.00133 127 7D-2 0.00398 -0.04339 0.00917 -0.00355 0.00599 128 8D 0 -0.01019 -0.00900 0.00245 0.00235 -0.00229 129 8D+1 0.00400 0.00257 0.00621 -0.00328 -0.00809 130 8D-1 -0.00117 -0.00156 0.00772 0.00182 -0.00541 131 8D+2 -0.00066 -0.00379 -0.01126 0.00362 -0.00384 132 8D-2 -0.00018 -0.01024 0.00331 0.00247 0.00233 133 7 Cu 1S -0.00282 0.00450 -0.00388 -0.00125 -0.00003 134 2S -0.14948 0.06964 0.06003 0.02761 -0.00052 135 3S 0.26401 -0.12582 0.07968 0.03493 -0.00074 136 4PX 0.00666 0.01890 -0.02148 -0.02794 -0.04737 137 4PY 0.00217 0.03394 -0.02730 -0.00721 0.00880 138 4PZ 0.00931 0.01711 -0.03936 0.00046 0.03209 139 5PX 0.02524 -0.13177 0.09931 0.08920 0.20378 140 5PY 0.05473 -0.17464 0.12168 0.03609 -0.03770 141 5PZ 0.02330 -0.14110 0.15474 0.01116 -0.13757 142 6PX 0.03156 -0.21126 0.26670 0.09354 0.35972 143 6PY 0.02849 -0.19852 0.27917 0.11285 -0.06985 144 6PZ 0.02419 -0.27681 0.32089 0.10125 -0.24108 145 7D 0 0.00119 -0.02769 -0.01833 0.02563 0.00602 146 7D+1 -0.00073 -0.05260 0.00365 -0.01255 -0.00726 147 7D-1 0.05140 0.00777 0.01064 0.03516 -0.03046 148 7D+2 0.02035 -0.00216 0.00732 -0.02884 0.01177 149 7D-2 0.02894 0.00260 0.02700 -0.02244 0.04434 150 8D 0 0.00002 -0.00781 -0.00661 0.00814 0.00419 151 8D+1 0.00002 -0.01158 -0.00211 -0.00534 -0.00271 152 8D-1 0.01390 0.00302 -0.00080 0.00780 -0.00551 153 8D+2 0.00477 -0.00249 0.00158 -0.00874 0.00050 154 8D-2 0.00814 0.00237 0.00411 -0.00629 0.00897 155 8 Cu 1S 0.00235 -0.00610 -0.00317 0.00231 -0.00005 156 2S 0.06904 -0.10258 0.05509 -0.05079 0.00037 157 3S -0.04709 0.24317 0.08637 -0.07106 -0.00854 158 4PX 0.00831 -0.04416 -0.03264 0.02364 0.00111 159 4PY 0.03169 -0.00148 -0.01363 0.02729 -0.04390 160 4PZ -0.03194 0.00185 0.02966 -0.00849 -0.03994 161 5PX -0.08658 0.26511 0.14565 -0.10270 -0.00483 162 5PY -0.15570 0.06353 0.06914 -0.09917 0.18989 163 5PZ 0.16095 -0.06451 -0.11387 0.04711 0.17362 164 6PX -0.12281 0.30474 0.35199 -0.27538 -0.00466 165 6PY -0.13995 0.07141 0.17180 -0.09860 0.30294 166 6PZ 0.09604 -0.14704 -0.17292 0.15618 0.28416 167 7D 0 0.01398 0.01125 -0.01881 -0.00824 0.01778 168 7D+1 -0.01242 -0.02142 0.01494 0.03750 0.03206 169 7D-1 0.00701 -0.04094 0.00818 -0.00479 0.00201 170 7D+2 -0.02604 -0.01455 0.00579 -0.02040 0.00885 171 7D-2 0.01065 0.01917 0.03526 0.02621 0.03464 172 8D 0 0.00500 0.00421 -0.00549 -0.00350 0.00676 173 8D+1 -0.00283 -0.00553 0.00611 0.00700 0.00513 174 8D-1 -0.00003 -0.00945 0.00348 -0.00266 0.00069 175 8D+2 -0.00876 -0.00605 0.00040 -0.00549 0.00380 176 8D-2 0.00286 0.00531 0.00617 0.00821 0.00555 177 9 C 1S 0.02126 0.01365 -0.00044 0.00046 -0.00013 178 2S -0.06305 -0.03614 -0.00011 -0.00306 0.00090 179 3S -0.09751 -0.07023 0.00192 0.00062 0.00030 180 4PX 0.09235 0.06491 0.01497 -0.02700 0.00245 181 4PY -0.07959 -0.04691 -0.00147 -0.00506 0.00064 182 4PZ 0.16709 0.12762 -0.00824 0.02385 -0.00385 183 5PX 0.04521 0.04687 0.01932 -0.02470 0.00152 184 5PY -0.01306 -0.01692 0.00451 -0.00243 0.00096 185 5PZ 0.08130 0.08861 -0.00234 0.02191 -0.00126 186 10 O 1S 0.00324 -0.00204 0.00097 0.00064 -0.00023 187 2S -0.00999 0.00318 -0.00305 -0.00160 0.00060 188 3S -0.01070 0.01966 -0.00423 -0.00528 0.00174 189 4PX -0.04229 -0.02971 -0.01109 0.02737 -0.00329 190 4PY 0.04221 0.02668 -0.00917 -0.00517 0.00033 191 4PZ -0.07262 -0.05928 0.00916 -0.02079 0.00451 192 5PX -0.03412 -0.02810 -0.00810 0.01705 -0.00163 193 5PY 0.03506 0.02478 -0.00244 -0.00083 -0.00059 194 5PZ -0.05957 -0.05384 0.00622 -0.01290 0.00214 96 97 98 99 100 V V V V V EIGENVALUES -- 0.01337 0.01759 0.01972 0.03449 0.03480 1 1 Cu 1S -0.00115 0.00062 -0.00014 -0.00222 0.00102 2 2S -0.04352 0.02846 -0.08846 0.11335 -0.03447 3 3S -0.12227 0.06899 -0.09240 1.13198 -0.30617 4 4PX 0.01876 0.01442 -0.00530 0.01577 0.01380 5 4PY -0.04248 -0.00104 0.03225 0.01226 -0.00820 6 4PZ 0.03002 -0.01417 -0.02235 0.00496 -0.01590 7 5PX -0.08990 -0.06870 0.01289 -0.11137 0.01202 8 5PY 0.16329 0.01947 -0.20375 -0.08652 0.03734 9 5PZ -0.13621 0.06842 0.10149 -0.11559 0.06094 10 6PX -0.19344 -0.11695 0.17309 -0.62872 0.22453 11 6PY 0.46167 0.01754 -0.34669 -0.64427 0.28816 12 6PZ -0.38332 0.07178 0.36692 -0.70288 0.27907 13 7D 0 0.00582 -0.00969 -0.02241 0.02047 0.02157 14 7D+1 0.03316 0.00232 -0.02020 0.01193 -0.02055 15 7D-1 -0.02233 -0.00384 0.02021 0.01979 -0.00941 16 7D+2 -0.02396 0.01385 -0.01170 0.01032 -0.01689 17 7D-2 -0.00169 -0.00129 0.01667 0.01288 0.00224 18 8D 0 -0.00087 -0.00091 -0.00276 0.00644 0.00885 19 8D+1 0.00572 0.00013 -0.00319 0.00150 -0.00584 20 8D-1 -0.00426 0.00010 0.00191 0.00446 -0.00012 21 8D+2 -0.00811 0.00257 -0.00144 0.00189 -0.00686 22 8D-2 0.00094 -0.00042 0.00149 0.00187 -0.00011 23 2 Cu 1S 0.00047 0.00013 0.00142 0.00182 0.00167 24 2S 0.01556 0.00222 0.04605 -0.12410 -0.08496 25 3S 0.03692 0.10459 0.16877 -1.22111 -0.80671 26 4PX -0.00950 0.02776 0.01208 -0.00984 -0.01080 27 4PY -0.00993 -0.03283 -0.01737 -0.01215 0.01230 28 4PZ -0.02323 0.01900 0.02578 -0.01082 0.01503 29 5PX 0.05606 -0.13975 0.00062 0.09857 0.08462 30 5PY 0.04553 0.15335 0.07115 0.06635 0.02198 31 5PZ 0.10851 -0.08505 -0.10437 -0.02325 -0.07029 32 6PX 0.14648 -0.32875 0.09894 0.78978 0.65776 33 6PY -0.02712 0.34831 0.07082 0.57928 0.27171 34 6PZ 0.18407 -0.26847 -0.17799 -0.35933 -0.55262 35 7D 0 0.01128 -0.00729 0.02098 -0.01065 0.02131 36 7D+1 -0.00444 -0.00799 -0.01019 0.01941 0.02025 37 7D-1 -0.00911 0.04324 0.03670 0.00438 0.00325 38 7D+2 -0.01268 0.02002 -0.04415 -0.01157 0.01353 39 7D-2 -0.00842 0.00326 0.01223 -0.01607 -0.01864 40 8D 0 0.00121 -0.00081 0.00653 -0.00621 0.00772 41 8D+1 0.00000 -0.00198 -0.00322 0.00592 0.00195 42 8D-1 -0.00134 0.00775 0.00799 0.00042 0.00072 43 8D+2 -0.00277 0.00185 -0.01236 -0.00314 0.00649 44 8D-2 -0.00110 0.00175 0.00302 -0.00156 -0.00582 45 3 Cu 1S -0.00067 0.00066 -0.00282 -0.00007 0.00002 46 2S 0.02282 -0.02435 0.11777 0.00916 -0.01034 47 3S 0.28183 -0.24403 1.13038 0.12018 -0.08838 48 4PX 0.01062 -0.03713 -0.02330 0.01457 0.01532 49 4PY 0.04276 -0.00110 0.00040 0.01268 -0.00540 50 4PZ 0.02258 0.02662 -0.02053 0.00208 -0.01620 51 5PX -0.03626 0.15019 0.12822 -0.00644 -0.02506 52 5PY -0.20124 0.01660 -0.05101 -0.00591 -0.00949 53 5PZ -0.08197 -0.12428 0.14076 0.01852 0.01884 54 6PX -0.07529 0.33185 0.41635 -0.06477 -0.14581 55 6PY -0.42974 0.07354 -0.34391 -0.05320 0.01567 56 6PZ -0.15352 -0.32553 0.55108 0.04423 0.07639 57 7D 0 -0.01270 0.00983 0.01077 0.00804 -0.03190 58 7D+1 -0.04563 0.00555 0.03151 -0.01187 0.01716 59 7D-1 -0.01955 0.04503 -0.00768 -0.00773 -0.00727 60 7D+2 0.00171 -0.02327 -0.01450 0.04211 0.00178 61 7D-2 -0.03642 -0.04507 -0.01192 -0.01599 0.01547 62 8D 0 -0.00115 0.00377 0.00170 0.00293 -0.01269 63 8D+1 -0.00971 0.00036 0.00614 -0.00062 0.00572 64 8D-1 -0.00425 0.00950 -0.00151 -0.00093 -0.00133 65 8D+2 0.00208 -0.00605 -0.00418 0.01436 0.00115 66 8D-2 -0.00834 -0.00894 -0.00205 -0.00530 0.00163 67 4 Cu 1S 0.00008 -0.00078 0.00117 0.00034 -0.00216 68 2S 0.02543 -0.02718 0.04661 -0.04221 0.14560 69 3S 0.09438 -0.21757 0.15930 -0.41808 1.49045 70 4PX -0.02124 0.00192 0.01575 -0.02021 -0.00777 71 4PY 0.00637 0.03342 -0.00626 -0.01217 0.00337 72 4PZ -0.03163 -0.03471 0.01095 -0.00294 0.01421 73 5PX 0.09558 -0.01272 -0.08173 0.02576 0.08358 74 5PY -0.02661 -0.15262 0.02951 0.02421 -0.10713 75 5PZ 0.15441 0.14526 0.00701 0.01433 -0.09867 76 6PX 0.13468 0.03576 -0.17290 0.03537 0.69348 77 6PY -0.17699 -0.32017 -0.02114 0.26739 -0.87946 78 6PZ 0.35059 0.30103 0.14957 0.12111 -0.62141 79 7D 0 -0.00802 0.01510 -0.04887 -0.00423 -0.01588 80 7D+1 0.01127 0.00591 0.02174 -0.00930 -0.02005 81 7D-1 -0.02413 -0.02076 -0.00156 -0.00586 0.01425 82 7D+2 -0.00376 -0.02354 -0.00148 -0.02570 -0.01377 83 7D-2 -0.02013 -0.03429 0.02150 0.01359 -0.01142 84 8D 0 0.00005 0.00599 -0.01294 -0.00042 -0.00511 85 8D+1 0.00192 -0.00030 0.00553 -0.00140 -0.00311 86 8D-1 -0.00415 -0.00397 -0.00096 0.00006 0.00256 87 8D+2 -0.00144 -0.00339 0.00056 -0.01195 -0.00388 88 8D-2 -0.00311 -0.00686 0.00509 0.00468 -0.00169 89 5 Cu 1S 0.00166 -0.00033 0.00338 -0.00068 0.00050 90 2S -0.00944 -0.00075 0.02119 0.00400 0.00380 91 3S -0.35191 0.18088 -0.65626 0.09896 0.05958 92 4PX 0.01414 -0.03831 -0.01672 -0.01343 -0.00813 93 4PY 0.03960 0.00131 -0.00524 -0.01637 0.00863 94 4PZ 0.03134 0.02316 -0.00850 -0.00575 0.01341 95 5PX -0.05880 0.16754 0.04721 0.00547 -0.01771 96 5PY -0.17443 -0.01385 0.05073 0.03576 -0.01114 97 5PZ -0.14639 -0.08474 -0.00879 0.00388 -0.01002 98 6PX 0.18656 -0.12028 0.24152 -0.06146 -0.08021 99 6PY -0.34434 0.11101 -0.14450 0.07762 -0.03825 100 6PZ 0.23414 -0.05729 0.40236 -0.02330 0.10107 101 7D 0 0.01794 -0.03590 0.00604 -0.00238 -0.02883 102 7D+1 0.05538 0.00239 0.00982 -0.00525 0.01092 103 7D-1 0.00178 -0.02264 -0.03973 -0.00820 -0.00913 104 7D+2 -0.00874 0.03693 0.00786 0.02578 0.01557 105 7D-2 0.02848 0.03128 -0.01915 -0.00642 0.01114 106 8D 0 0.00070 -0.00711 -0.00071 0.00159 -0.01173 107 8D+1 0.00855 0.00188 -0.00172 0.00121 0.00391 108 8D-1 0.00165 -0.00518 -0.00297 -0.00047 -0.00167 109 8D+2 -0.00287 0.00675 0.00322 0.01136 0.00295 110 8D-2 0.00595 0.00360 -0.00164 -0.00333 0.00039 111 6 Cu 1S -0.00037 0.00195 -0.00197 0.00053 -0.00217 112 2S -0.02729 0.06183 -0.09765 -0.01452 0.13967 113 3S 0.14232 0.36718 -0.09218 -0.13303 1.45131 114 4PX -0.02138 -0.00453 0.00351 0.01203 0.01395 115 4PY 0.01068 0.03345 0.01162 0.01377 -0.00712 116 4PZ -0.04227 -0.03730 -0.01383 0.00432 -0.00956 117 5PX 0.08466 0.01941 -0.03277 0.01911 -0.12669 118 5PY -0.04107 -0.15403 -0.04895 -0.02935 0.12541 119 5PZ 0.21895 0.16149 0.11747 -0.02043 0.07644 120 6PX 0.17639 0.11042 0.12586 0.21368 -0.77779 121 6PY -0.17565 -0.35551 -0.23854 -0.13275 0.68574 122 6PZ 0.39734 0.46737 0.23425 -0.08899 0.60213 123 7D 0 -0.00070 -0.00662 0.01756 0.00206 -0.01857 124 7D+1 -0.00890 -0.00409 -0.01605 -0.01202 -0.00585 125 7D-1 0.02534 0.01183 0.01119 -0.01131 0.01771 126 7D+2 0.00535 0.01834 0.00600 -0.03746 -0.00273 127 7D-2 0.02564 0.02621 0.00362 0.01846 -0.01802 128 8D 0 -0.00258 -0.00465 0.00288 0.00031 -0.00436 129 8D+1 -0.00058 0.00040 -0.00160 -0.00180 -0.00093 130 8D-1 0.00360 0.00220 0.00063 -0.00094 0.00388 131 8D+2 0.00161 0.00263 0.00025 -0.01324 -0.00184 132 8D-2 0.00390 0.00472 0.00013 0.00504 -0.00312 133 7 Cu 1S 0.00121 -0.00047 0.00126 -0.00192 0.00068 134 2S 0.01685 -0.01232 0.04470 0.15366 -0.06584 135 3S 0.09749 -0.06165 0.16827 1.58082 -0.65136 136 4PX 0.01886 0.02042 0.00840 -0.00889 -0.01693 137 4PY -0.04420 0.00180 0.01101 -0.01135 0.00505 138 4PZ 0.03196 -0.02251 0.00051 0.00177 0.00931 139 5PX -0.08880 -0.09775 -0.05108 0.07428 -0.00349 140 5PY 0.17997 0.00580 -0.11053 0.08731 -0.02216 141 5PZ -0.14577 0.10546 -0.00209 0.08464 -0.02538 142 6PX -0.19287 -0.12078 -0.07708 0.62007 -0.17565 143 6PY 0.28278 0.02770 -0.40562 0.55852 -0.18691 144 6PZ -0.32082 0.15549 0.06137 0.74710 -0.31340 145 7D 0 -0.01007 0.01075 0.02808 0.02012 0.02746 146 7D+1 -0.04690 0.00359 -0.00552 0.00638 -0.01991 147 7D-1 0.02496 0.00087 -0.01302 0.01478 -0.00996 148 7D+2 0.02534 -0.02020 0.03863 0.00495 -0.01838 149 7D-2 0.00175 0.00284 -0.02388 0.01594 0.01121 150 8D 0 -0.00030 0.00027 0.00584 0.00703 0.01005 151 8D+1 -0.00956 0.00139 -0.00224 0.00052 -0.00615 152 8D-1 0.00512 -0.00060 -0.00259 0.00349 -0.00051 153 8D+2 0.00862 -0.00389 0.00958 0.00173 -0.00769 154 8D-2 -0.00072 0.00151 -0.00533 0.00222 0.00171 155 8 Cu 1S -0.00064 -0.00116 -0.00267 0.00188 0.00135 156 2S -0.02771 -0.01719 -0.11533 -0.10856 -0.10534 157 3S 0.12396 -0.34837 -0.24950 -1.10539 -1.06339 158 4PX -0.01695 0.03523 -0.00088 0.01062 0.00715 159 4PY -0.00460 -0.04145 -0.00079 0.01166 -0.00885 160 4PZ -0.02815 0.03439 0.00664 0.00348 -0.01024 161 5PX 0.11273 -0.17938 0.05949 -0.10868 -0.07699 162 5PY 0.01759 0.19266 -0.00530 -0.05977 -0.04410 163 5PZ 0.12615 -0.15726 -0.02494 0.06845 0.04532 164 6PX 0.18681 -0.40996 0.00341 -0.78392 -0.68322 165 6PY -0.10622 0.51977 -0.11613 -0.31791 -0.32397 166 6PZ 0.24129 -0.49503 0.10633 0.52573 0.28310 167 7D 0 -0.00747 0.00397 -0.01187 -0.02870 0.02981 168 7D+1 0.00423 0.00465 -0.00030 0.01903 0.01159 169 7D-1 0.01727 -0.04362 -0.00472 0.00507 0.01089 170 7D+2 0.00923 -0.01288 0.02134 -0.01751 0.01280 171 7D-2 0.00812 0.00046 -0.00193 -0.01989 -0.01170 172 8D 0 0.00033 -0.00129 -0.00216 -0.00851 0.00895 173 8D+1 0.00036 0.00167 0.00137 0.00556 0.00087 174 8D-1 0.00265 -0.00732 -0.00206 0.00062 0.00240 175 8D+2 0.00165 0.00150 0.00404 -0.00485 0.00514 176 8D-2 0.00082 -0.00095 -0.00135 -0.00259 -0.00464 177 9 C 1S -0.00101 -0.00652 0.02660 -0.00017 0.00029 178 2S -0.01066 0.02199 -0.08270 0.00172 -0.00193 179 3S 0.01077 0.03431 -0.15696 0.00199 -0.00121 180 4PX 0.02720 -0.13541 -0.05645 0.00546 0.00098 181 4PY -0.04764 0.01396 -0.06252 0.00372 -0.00066 182 4PZ 0.03322 0.07511 -0.01642 0.00335 -0.00284 183 5PX 0.00432 -0.08911 -0.06466 0.00123 0.00136 184 5PY -0.03676 -0.00202 0.01702 0.00687 -0.00580 185 5PZ 0.00195 0.06764 -0.05638 0.00097 -0.00228 186 10 O 1S 0.02180 -0.00214 0.00786 -0.00135 0.00050 187 2S -0.05625 0.00477 -0.02031 0.00317 -0.00095 188 3S -0.13549 0.01583 -0.04055 0.01111 -0.00619 189 4PX -0.00968 0.02605 0.01979 0.00155 0.02093 190 4PY -0.02555 -0.00707 0.04288 0.00779 -0.00551 191 4PZ 0.00812 -0.00691 0.01555 -0.00801 -0.00942 192 5PX -0.00343 0.03627 0.02286 0.00077 0.00824 193 5PY -0.00267 -0.00723 0.03502 0.00295 -0.00175 194 5PZ 0.00602 -0.02040 0.01859 -0.00317 -0.00346 101 102 103 104 105 V V V V V EIGENVALUES -- 0.03612 0.03650 0.03848 0.04445 0.05056 1 1 Cu 1S 0.00108 0.00138 -0.00032 -0.00098 0.00069 2 2S -0.08454 0.11768 0.01599 -0.02328 -0.04629 3 3S -0.45177 1.59109 0.19084 -0.83928 -1.16157 4 4PX 0.01401 -0.01375 0.01372 -0.00768 0.01649 5 4PY 0.01424 -0.01155 -0.00821 0.00351 -0.00231 6 4PZ 0.01582 -0.00796 -0.01393 -0.00782 0.02331 7 5PX -0.08619 0.03947 -0.10742 0.06387 -0.03412 8 5PY -0.01414 0.02308 0.04497 0.09019 0.06807 9 5PZ -0.10686 0.00242 0.09233 0.03357 -0.05780 10 6PX 0.28904 0.09119 -0.65319 0.18953 0.28229 11 6PY 0.56235 0.13357 0.10427 -0.04644 0.21433 12 6PZ 0.36856 -0.13152 0.43798 0.10728 0.40409 13 7D 0 0.00844 0.00079 -0.04105 0.01722 -0.01725 14 7D+1 -0.03465 -0.01308 0.02619 0.01956 0.00636 15 7D-1 -0.00821 -0.02100 0.01354 -0.01233 -0.02854 16 7D+2 0.04426 -0.00900 0.00781 0.00068 -0.04266 17 7D-2 -0.02945 -0.00554 -0.03675 -0.00136 -0.00539 18 8D 0 0.00315 -0.00013 -0.00654 0.00643 -0.00360 19 8D+1 -0.00639 -0.00066 0.00484 0.00485 -0.00016 20 8D-1 -0.00219 -0.00281 0.00308 -0.00064 -0.00628 21 8D+2 0.01083 -0.00152 0.00076 0.00517 -0.00806 22 8D-2 -0.00683 0.00022 -0.00654 -0.00098 -0.00190 23 2 Cu 1S 0.00135 0.00093 0.00138 -0.00034 0.00252 24 2S -0.06905 0.01263 0.12098 -0.03833 0.04028 25 3S -0.23857 0.26216 1.39194 -0.66949 1.48857 26 4PX 0.03143 0.00250 -0.02652 -0.01388 0.00757 27 4PY 0.00083 0.00067 -0.01879 0.00072 0.02528 28 4PZ -0.00478 0.01162 0.01105 -0.00028 -0.02610 29 5PX -0.14893 -0.01670 0.11795 0.16387 -0.16730 30 5PY -0.02097 -0.03999 0.09784 -0.00714 -0.20238 31 5PZ 0.06062 -0.09172 -0.05204 0.00592 0.20634 32 6PX 0.16840 0.08762 0.16955 0.57821 0.26241 33 6PY 0.45080 -0.26233 0.34316 -0.09442 -0.57893 34 6PZ -0.21857 -0.62312 0.07586 0.14284 0.71144 35 7D 0 0.01834 -0.05304 0.01647 0.01173 0.01488 36 7D+1 0.02497 0.00298 0.02788 -0.02506 0.00698 37 7D-1 0.00839 -0.00649 -0.01570 0.01459 -0.00129 38 7D+2 -0.00123 -0.02830 0.00560 -0.02716 -0.02794 39 7D-2 -0.01676 -0.02906 -0.01504 0.01296 -0.00631 40 8D 0 0.00557 -0.01025 0.00239 0.00376 0.00081 41 8D+1 0.00416 -0.00052 0.00386 -0.00511 0.00060 42 8D-1 0.00102 -0.00166 -0.00364 0.00157 0.00004 43 8D+2 -0.00369 -0.00639 0.00084 -0.00707 -0.00210 44 8D-2 -0.00249 -0.00522 -0.00062 0.00250 -0.00045 45 3 Cu 1S -0.00125 -0.00012 -0.00012 -0.00078 0.00343 46 2S 0.01000 -0.00932 0.01698 0.17817 -0.02771 47 3S 0.60197 0.03217 0.15102 1.98620 -0.22668 48 4PX -0.01628 0.00184 0.02964 0.01236 -0.00462 49 4PY 0.02098 0.02849 -0.00021 -0.01205 0.00347 50 4PZ -0.03173 0.00812 -0.01141 0.02592 -0.00741 51 5PX 0.11176 -0.00702 -0.17403 -0.03097 -0.00165 52 5PY -0.16280 -0.16427 0.00061 0.00996 0.02344 53 5PZ 0.22629 -0.03034 0.07636 -0.08217 -0.00809 54 6PX 0.25228 -0.15131 -0.87556 0.28075 -0.76424 55 6PY -0.27949 -0.68771 -0.08849 -0.59720 1.32442 56 6PZ 0.53922 -0.33845 0.49154 0.29704 -1.40867 57 7D 0 0.00676 -0.02385 0.04001 -0.00890 -0.01492 58 7D+1 -0.00821 0.02046 -0.01648 -0.00060 -0.03019 59 7D-1 0.00051 0.00411 0.01274 -0.00477 0.05607 60 7D+2 0.00597 -0.03521 -0.03927 -0.00089 0.01434 61 7D-2 -0.00520 0.02115 -0.00414 0.00096 0.03032 62 8D 0 0.00092 -0.00221 0.00686 -0.00140 -0.00305 63 8D+1 -0.00204 0.00520 -0.00209 0.00009 -0.00596 64 8D-1 0.00009 0.00117 0.00352 -0.00098 0.01124 65 8D+2 0.00055 -0.00506 -0.00694 0.00021 0.00263 66 8D-2 -0.00098 0.00445 -0.00252 0.00027 0.00620 67 4 Cu 1S 0.00128 0.00168 -0.00122 -0.00009 0.00258 68 2S -0.09373 0.03534 -0.09756 -0.01187 0.03745 69 3S -0.50713 0.54977 -1.21434 -0.32740 1.45455 70 4PX -0.01517 0.01577 -0.00745 0.00700 -0.02125 71 4PY 0.01184 -0.00749 0.01914 -0.00965 0.03136 72 4PZ 0.02844 -0.00004 0.01043 -0.01460 -0.00738 73 5PX 0.09895 -0.11181 0.00844 -0.05813 0.20085 74 5PY -0.07350 0.02066 -0.09653 0.06165 -0.27094 75 5PZ -0.11416 -0.01264 -0.02991 0.15600 -0.03979 76 6PX -0.20794 -0.73966 -0.25533 0.04770 0.38451 77 6PY 0.52256 0.07407 -0.39342 0.13711 -0.64869 78 6PZ 0.01318 0.00905 -0.03665 0.54768 0.60764 79 7D 0 0.00966 0.01667 -0.02790 -0.03689 -0.01825 80 7D+1 0.02098 -0.01528 -0.03465 0.00461 0.01894 81 7D-1 -0.01372 -0.03853 0.00819 0.00436 -0.01742 82 7D+2 0.01335 -0.03708 -0.01967 0.00563 -0.00352 83 7D-2 0.01605 0.02234 0.01293 0.00529 0.00776 84 8D 0 -0.00142 0.00179 -0.00453 -0.00947 -0.00109 85 8D+1 0.00599 -0.00372 -0.00611 0.00204 0.00118 86 8D-1 -0.00392 -0.00704 -0.00005 0.00000 -0.00119 87 8D+2 0.00251 -0.00738 -0.00275 0.00042 -0.00046 88 8D-2 0.00281 0.00329 0.00348 -0.00017 0.00101 89 5 Cu 1S 0.00164 0.00208 0.00025 -0.00444 -0.00361 90 2S 0.12529 0.02756 0.00501 0.05704 -0.11548 91 3S 1.97238 0.32997 0.01165 1.28650 0.55896 92 4PX 0.00878 0.01088 0.02785 0.00136 0.00168 93 4PY -0.02081 0.01751 0.00158 -0.00745 0.00075 94 4PZ 0.01232 0.02012 -0.01446 0.00719 0.00025 95 5PX -0.07517 -0.08541 -0.14652 0.03188 -0.06538 96 5PY 0.19019 -0.12487 -0.01964 0.00102 0.11461 97 5PZ -0.13122 -0.15370 0.08115 0.04494 -0.10474 98 6PX -0.06922 0.03301 -0.16201 -0.87886 -0.17921 99 6PY 0.14549 -0.34410 0.03409 1.16869 -0.01015 100 6PZ -0.09122 0.00805 -0.07659 -1.41206 -0.39152 101 7D 0 -0.00852 0.01974 -0.00654 -0.00858 -0.01657 102 7D+1 -0.00107 -0.02757 -0.00534 0.00489 -0.03839 103 7D-1 0.01335 -0.00235 -0.02604 -0.02304 0.06660 104 7D+2 -0.00695 0.03299 0.01401 -0.01833 0.02178 105 7D-2 0.01383 -0.02504 0.02110 -0.01583 0.03513 106 8D 0 -0.00014 0.00183 0.00084 0.00168 -0.00323 107 8D+1 0.00162 -0.00611 -0.00145 0.00783 -0.00877 108 8D-1 0.00011 -0.00207 -0.00565 -0.01204 0.01620 109 8D+2 -0.00191 0.00365 0.00065 -0.00569 0.00570 110 8D-2 0.00138 -0.00486 0.00447 -0.00694 0.00896 111 6 Cu 1S 0.00149 0.00005 0.00034 0.00118 0.00138 112 2S -0.02963 -0.09460 0.05200 -0.00356 -0.05059 113 3S 0.18470 -0.87120 0.66270 -0.76398 -1.24996 114 4PX 0.00255 0.02640 -0.00030 -0.00780 0.01936 115 4PY -0.01176 -0.00073 0.02101 0.01096 -0.02366 116 4PZ -0.00815 -0.00995 0.01849 -0.01115 0.00407 117 5PX -0.03277 -0.14019 -0.01873 0.05386 -0.05093 118 5PY 0.09561 -0.01416 -0.12435 -0.05206 0.05318 119 5PZ -0.00686 0.03366 -0.09191 -0.04661 -0.06126 120 6PX 0.41204 -0.27505 -0.33377 -0.04122 0.30825 121 6PY -0.27255 -0.38054 -0.28625 -0.24491 -0.13732 122 6PZ -0.51430 -0.22679 -0.39182 0.23925 -0.35097 123 7D 0 -0.03268 -0.01686 0.02064 -0.00177 0.04720 124 7D+1 0.02246 0.03007 0.03155 0.00283 0.00500 125 7D-1 -0.02161 0.02193 -0.00037 -0.00710 -0.02130 126 7D+2 0.00506 0.02845 0.02321 -0.00047 -0.00545 127 7D-2 0.04203 0.00162 -0.01460 -0.01620 -0.00839 128 8D 0 -0.00924 -0.00312 0.00366 -0.00625 0.01031 129 8D+1 0.00502 0.00699 0.00476 0.00153 0.00129 130 8D-1 -0.00467 0.00375 0.00145 -0.00107 -0.00519 131 8D+2 0.00146 0.00327 0.00301 -0.00016 -0.00079 132 8D-2 0.00692 0.00173 -0.00385 -0.00371 0.00002 133 7 Cu 1S 0.00198 -0.00149 -0.00048 -0.00044 0.00230 134 2S -0.05849 -0.10196 -0.02281 -0.05542 0.03409 135 3S -0.09423 -1.05862 -0.32420 -0.93657 1.44383 136 4PX -0.00329 -0.02018 0.00713 0.00231 -0.02209 137 4PY -0.02535 -0.02018 -0.00520 0.00397 0.00842 138 4PZ -0.00147 -0.02250 -0.00869 0.00541 -0.03402 139 5PX 0.02688 0.11778 -0.05938 -0.03663 0.20127 140 5PY 0.10840 0.08216 0.01776 -0.10830 0.04139 141 5PZ 0.02626 0.11993 0.05724 -0.04131 0.28014 142 6PX -0.45762 0.30087 -0.47609 0.02195 0.30625 143 6PY -0.07583 0.14395 0.12026 -0.31421 -0.62369 144 6PZ -0.56838 0.20111 0.43658 -0.07761 0.66585 145 7D 0 -0.00710 -0.00559 0.03672 0.01269 0.01160 146 7D+1 -0.02109 0.00346 -0.02054 -0.00688 -0.00614 147 7D-1 -0.03164 0.02495 -0.00656 0.02521 -0.01706 148 7D+2 -0.01056 0.01760 -0.00043 0.03923 0.01604 149 7D-2 -0.01841 0.00289 0.03850 -0.00213 -0.01812 150 8D 0 0.00091 -0.00158 0.00597 0.00494 0.00043 151 8D+1 -0.00280 -0.00088 -0.00370 0.00011 -0.00077 152 8D-1 -0.00646 0.00331 -0.00243 0.00376 -0.00144 153 8D+2 0.00135 0.00366 0.00104 0.00931 0.00059 154 8D-2 -0.00465 -0.00088 0.00771 -0.00182 -0.00123 155 8 Cu 1S 0.00148 -0.00022 -0.00005 0.00138 0.00104 156 2S -0.03013 -0.05010 -0.07114 0.00131 -0.05234 157 3S 0.14433 -0.34780 -0.99533 -0.67817 -1.26400 158 4PX -0.01543 -0.01157 -0.02725 0.00118 -0.00991 159 4PY -0.01077 0.01169 -0.00745 0.01423 -0.01958 160 4PZ 0.00174 0.02237 -0.00196 -0.01291 0.02252 161 5PX 0.04939 0.05571 0.11992 -0.11221 -0.01826 162 5PY 0.10061 -0.06886 0.05216 -0.05786 0.05352 163 5PZ -0.05059 -0.13180 0.01953 0.03755 -0.07549 164 6PX -0.58707 -0.13789 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-0.05326 0.13487 -0.01176 9 5PZ -0.11616 -0.13632 -0.13709 0.13658 0.07213 10 6PX -0.74233 0.18859 -0.94247 0.10009 -1.75393 11 6PY 0.22016 -1.06091 0.07560 2.32919 -0.13803 12 6PZ 0.48779 0.68567 -1.32857 0.23224 1.07354 13 7D 0 -0.02532 -0.02500 -0.00479 0.01188 -0.01780 14 7D+1 0.01061 -0.01440 -0.00742 -0.00850 0.00670 15 7D-1 -0.01799 0.00614 -0.01146 -0.03032 -0.01223 16 7D+2 0.02344 -0.02309 -0.00574 0.02298 0.01268 17 7D-2 0.01449 0.01410 -0.00684 -0.02378 0.02507 18 8D 0 -0.00726 -0.00576 -0.00114 0.00192 -0.00229 19 8D+1 0.00314 -0.00220 0.00092 -0.00198 0.00097 20 8D-1 -0.00349 0.00129 0.00279 -0.00575 -0.00158 21 8D+2 0.00597 -0.00613 -0.00148 0.00332 0.00158 22 8D-2 0.00217 0.00340 0.00276 -0.00436 0.00393 23 2 Cu 1S 0.00028 -0.00054 -0.00176 -0.00016 0.00095 24 2S 0.00612 -0.02189 -0.11933 0.00641 0.05015 25 3S 0.21057 -0.48168 -2.87187 0.24752 1.11979 26 4PX -0.02351 0.01221 0.01706 -0.00481 -0.01684 27 4PY 0.00654 -0.02904 0.02333 0.01707 0.00247 28 4PZ -0.03015 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-0.02476 -0.12193 -0.01543 -0.04567 69 3S -0.11838 -0.55350 -2.93487 -0.24338 -1.06640 70 4PX 0.02150 -0.02275 -0.00833 0.01482 -0.01983 71 4PY -0.00162 -0.02452 0.02861 0.01427 -0.00121 72 4PZ 0.03212 0.01604 0.00852 0.00310 0.01018 73 5PX -0.13296 0.12084 -0.07950 -0.08224 0.10110 74 5PY 0.01596 0.17546 -0.02158 -0.11047 0.04495 75 5PZ -0.19907 -0.08050 0.04030 -0.02045 -0.04761 76 6PX 0.13321 0.27579 -0.98912 -0.76436 1.37580 77 6PY -0.21935 -0.01475 0.16057 -1.46728 0.78092 78 6PZ 0.02376 0.21530 0.94776 -1.53897 -1.37157 79 7D 0 -0.02774 -0.01650 -0.01111 0.01226 0.00808 80 7D+1 0.00439 0.01856 0.00383 -0.01099 -0.02529 81 7D-1 -0.01635 0.01059 -0.00322 0.02979 0.00608 82 7D+2 0.01010 -0.02576 -0.00898 -0.01389 0.01051 83 7D-2 -0.01738 -0.00796 -0.02142 -0.00871 -0.02362 84 8D 0 -0.00838 -0.00530 -0.00009 0.00122 0.00121 85 8D+1 0.00237 0.00371 0.00217 -0.00277 -0.00368 86 8D-1 -0.00326 0.00120 -0.00330 0.00527 0.00135 87 8D+2 0.00395 -0.00836 -0.00073 -0.00134 0.00116 88 8D-2 -0.00427 -0.00053 -0.00292 -0.00225 -0.00425 89 5 Cu 1S 0.00025 -0.00044 -0.00288 0.00083 0.00027 90 2S -0.00006 0.00025 -0.13126 0.05243 -0.00937 91 3S 0.02744 0.00161 -2.83158 1.07504 -0.22498 92 4PX -0.03886 0.01703 -0.00438 0.00936 -0.01774 93 4PY 0.00445 0.03178 0.01278 0.00772 0.00136 94 4PZ 0.02431 0.02179 -0.00763 0.01935 0.00735 95 5PX 0.25921 -0.09066 0.07922 -0.07260 0.11973 96 5PY -0.02843 -0.22846 -0.18789 -0.03505 -0.01410 97 5PZ -0.16191 -0.10645 0.14360 -0.15590 -0.04947 98 6PX 0.49499 -0.40782 0.67105 -0.15446 0.32955 99 6PY -0.05696 -0.84520 -1.01505 -0.24882 0.06695 100 6PZ -0.33810 -0.53306 1.04133 -0.48067 0.00084 101 7D 0 -0.01547 -0.01346 0.00418 0.00800 -0.00850 102 7D+1 0.00870 -0.00985 -0.00302 0.01870 -0.00025 103 7D-1 0.00794 -0.00717 0.02358 -0.00500 -0.00740 104 7D+2 0.00558 -0.01525 0.01272 -0.00389 0.01122 105 7D-2 -0.01364 -0.00141 0.01337 0.00670 0.00939 106 8D 0 -0.00697 -0.00502 -0.00048 0.00182 -0.00032 107 8D+1 0.00383 -0.00098 -0.00319 0.00263 -0.00081 108 8D-1 0.00207 -0.00299 0.00614 -0.00219 -0.00037 109 8D+2 0.00312 -0.00771 0.00321 -0.00019 0.00061 110 8D-2 -0.00516 -0.00005 0.00304 -0.00055 0.00097 111 6 Cu 1S -0.00026 0.00030 0.00244 -0.00069 0.00055 112 2S -0.00751 0.01167 0.08982 -0.07485 -0.04677 113 3S -0.20749 0.06421 2.48562 -1.89040 -1.05080 114 4PX -0.01820 0.01845 -0.00378 -0.00370 0.02496 115 4PY -0.00109 0.02316 -0.01290 -0.02157 -0.00156 116 4PZ -0.03323 -0.01440 0.01291 -0.02446 -0.01815 117 5PX 0.12430 -0.12532 -0.11728 0.09085 -0.14174 118 5PY -0.00460 -0.13308 0.24387 0.05946 -0.01148 119 5PZ 0.20294 0.08937 0.04619 0.08124 0.09536 120 6PX -0.59891 0.33521 -0.78899 1.04146 -1.08465 121 6PY 0.11300 1.03616 1.37401 0.55971 -0.75511 122 6PZ -0.85346 -0.52326 0.60123 1.10099 1.71023 123 7D 0 -0.03063 -0.01876 0.01349 0.00047 0.00936 124 7D+1 0.00664 0.01871 -0.00188 0.00074 -0.03455 125 7D-1 -0.01973 0.00319 0.00633 0.02661 0.00921 126 7D+2 0.01374 -0.03598 -0.00042 -0.01995 0.01366 127 7D-2 -0.01842 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-0.02650 0.01069 147 7D-1 -0.01540 0.00366 -0.01557 -0.01935 -0.00963 148 7D+2 0.01971 -0.02350 0.01276 0.01487 0.01282 149 7D-2 0.01308 0.01167 -0.01319 -0.01673 0.01672 150 8D 0 -0.00691 -0.00642 0.00278 -0.00060 -0.00149 151 8D+1 0.00305 -0.00257 0.00129 -0.00511 0.00145 152 8D-1 -0.00308 0.00022 -0.00548 -0.00226 -0.00104 153 8D+2 0.00565 -0.00755 0.00161 0.00271 0.00136 154 8D-2 0.00179 0.00294 -0.00421 -0.00252 0.00198 155 8 Cu 1S 0.00024 0.00053 0.00232 -0.00057 -0.00050 156 2S 0.00350 0.01482 0.09060 -0.04863 0.06733 157 3S 0.12850 0.14262 2.51549 -1.31611 1.67710 158 4PX 0.02562 -0.00991 0.01025 -0.01580 0.03278 159 4PY -0.00468 0.02971 -0.01525 -0.01958 -0.00167 160 4PZ 0.02849 0.00964 0.00216 -0.01623 -0.01120 161 5PX -0.15151 0.06909 0.14109 0.01521 -0.13963 162 5PY 0.03307 -0.17565 0.20051 0.08637 0.03758 163 5PZ -0.18546 -0.07412 -0.12135 0.14170 0.04509 164 6PX 0.59100 -0.36399 1.24314 0.18630 -1.96738 165 6PY -0.19455 1.23449 0.93655 0.92310 0.86194 166 6PZ 0.90968 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186 10 O 1S -0.00066 -0.00679 0.01327 0.00997 0.00145 187 2S 0.00122 0.01763 -0.03533 -0.02704 -0.00416 188 3S 0.00602 0.03577 -0.07735 -0.06059 -0.00480 189 4PX 0.01918 -0.01735 0.00455 -0.01759 -0.01438 190 4PY -0.00129 -0.02206 -0.01061 -0.02012 0.00348 191 4PZ -0.00638 -0.01560 0.00342 -0.01016 0.01947 192 5PX 0.01308 -0.01183 0.01022 -0.01096 0.00788 193 5PY -0.00125 -0.00129 0.00143 -0.00564 0.00231 194 5PZ -0.00662 -0.01759 0.01953 -0.00825 0.00575 111 112 113 114 115 V V V V V EIGENVALUES -- 0.07404 0.07884 0.07920 0.07922 0.08297 1 1 Cu 1S 0.00023 0.00123 0.00100 0.00451 0.00108 2 2S -0.03681 -0.00023 0.00071 0.00152 0.00783 3 3S -0.70439 -0.04912 -0.02398 -0.12185 0.07801 4 4PX 0.00728 0.00527 0.02402 0.03693 0.00561 5 4PY 0.01093 0.00951 0.00338 0.02912 0.00688 6 4PZ 0.00735 0.01732 0.00038 0.05032 0.00490 7 5PX -0.01939 -0.00263 -0.16565 -0.23334 -0.04097 8 5PY -0.10057 -0.05654 -0.01220 -0.16272 -0.03685 9 5PZ 0.00112 -0.12667 0.00807 -0.31423 -0.02524 10 6PX -0.60962 -1.99702 -2.11315 1.27589 0.91601 11 6PY 1.14738 0.82847 0.82685 1.77906 -0.65053 12 6PZ -1.22646 1.49481 1.46425 -0.85237 0.18652 13 7D 0 0.02994 -0.03447 -0.00590 0.00977 0.00371 14 7D+1 0.03623 0.00922 0.00276 -0.01667 -0.00513 15 7D-1 -0.00550 -0.01595 0.01641 0.00444 -0.00904 16 7D+2 0.02111 0.02735 -0.00296 0.00393 -0.01038 17 7D-2 -0.00723 0.01285 -0.02497 -0.00063 0.00835 18 8D 0 0.00426 -0.00371 0.00054 -0.00033 -0.00041 19 8D+1 0.00507 -0.00028 -0.00069 -0.00458 -0.00045 20 8D-1 -0.00378 -0.00373 0.00330 -0.00074 -0.00106 21 8D+2 0.00193 0.00371 -0.00189 0.00056 -0.00044 22 8D-2 -0.00267 0.00338 -0.00511 -0.00143 -0.00043 23 2 Cu 1S -0.00195 0.00386 -0.00257 0.00178 -0.00013 24 2S -0.00774 0.00334 -0.00745 0.00117 0.00749 25 3S -0.06429 -0.03334 -0.09652 -0.03706 0.23591 26 4PX -0.02918 0.04283 -0.02697 0.02129 -0.00315 27 4PY 0.00474 0.02201 -0.02724 -0.00150 0.00416 28 4PZ -0.00645 -0.02636 -0.00102 -0.02469 -0.00170 29 5PX 0.18703 -0.25730 0.16575 -0.12583 0.02245 30 5PY -0.04303 -0.15341 0.19596 0.04165 -0.03999 31 5PZ 0.05190 0.16424 0.01498 0.18966 0.02826 32 6PX 0.33780 0.44916 -0.26871 0.12483 -1.69013 33 6PY -0.89279 2.36400 1.37306 -1.24337 1.95475 34 6PZ 1.35770 1.25885 2.10854 -1.99121 -1.81565 35 7D 0 -0.00039 0.01786 0.01201 -0.03484 -0.00764 36 7D+1 -0.01192 -0.00374 0.01155 0.03092 0.01825 37 7D-1 -0.00360 0.01239 -0.00725 0.00239 0.00053 38 7D+2 0.00930 0.01926 0.00245 -0.01439 0.01843 39 7D-2 0.00174 -0.01058 0.01940 0.02544 -0.00268 40 8D 0 -0.00077 0.00221 -0.00048 -0.00411 -0.00038 41 8D+1 -0.00231 0.00108 0.00222 0.00672 0.00244 42 8D-1 0.00203 0.00353 -0.00226 0.00163 -0.00047 43 8D+2 0.00266 0.00049 0.00082 -0.00297 0.00142 44 8D-2 0.00067 -0.00316 0.00509 0.00442 -0.00009 45 3 Cu 1S -0.00263 -0.00002 -0.00003 0.00004 -0.00018 46 2S 0.03750 0.00012 0.00139 0.00375 -0.00001 47 3S 0.85601 0.00749 0.04401 0.14232 -0.01850 48 4PX 0.02385 -0.02483 0.01706 -0.00971 0.01645 49 4PY -0.03106 -0.00296 -0.00934 -0.02255 -0.00704 50 4PZ 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70 4PX 0.00486 0.01384 -0.01728 -0.03848 -0.01134 71 4PY -0.00062 -0.03070 0.03606 0.00962 0.00478 72 4PZ -0.03105 -0.01894 0.02581 0.01275 0.00017 73 5PX -0.02410 -0.05689 0.10878 0.27078 0.07083 74 5PY -0.00990 0.21611 -0.23525 -0.03612 -0.01471 75 5PZ 0.20450 0.11339 -0.14903 -0.06340 -0.00559 76 6PX 0.89639 -2.09391 -2.85640 0.00776 0.69553 77 6PY -1.03937 -2.18712 -0.97345 0.95368 -2.19098 78 6PZ 1.02275 -0.60400 -0.42832 -0.23226 3.51746 79 7D 0 -0.00066 -0.00087 0.00502 0.01574 -0.02840 80 7D+1 -0.01040 0.00961 -0.01366 0.01605 0.00281 81 7D-1 0.00450 0.01021 -0.00281 0.01988 0.00504 82 7D+2 0.00475 -0.04901 -0.01353 -0.02171 -0.00523 83 7D-2 -0.00899 0.00546 0.01698 0.00820 0.00294 84 8D 0 0.00047 0.00021 -0.00010 0.00239 -0.00159 85 8D+1 -0.00280 0.00171 -0.00052 0.00465 -0.00015 86 8D-1 0.00256 0.00335 -0.00204 0.00327 0.00150 87 8D+2 0.00174 -0.00697 0.00028 -0.00465 -0.00062 88 8D-2 0.00031 -0.00128 0.00432 0.00342 0.00113 89 5 Cu 1S 0.00609 0.00006 -0.00008 0.00062 -0.00017 90 2S 0.10882 0.00106 0.00075 0.00317 -0.00156 91 3S 0.99089 -0.00488 -0.00407 -0.11242 0.03518 92 4PX 0.00700 -0.02788 0.01983 -0.01601 0.00526 93 4PY -0.00859 -0.00382 -0.01009 -0.02746 -0.00259 94 4PZ 0.01360 0.01103 -0.01945 -0.01833 -0.00064 95 5PX -0.09637 0.22948 -0.16255 0.12145 -0.08111 96 5PY 0.10327 0.03330 0.08261 0.22924 0.03114 97 5PZ -0.18114 -0.09625 0.15726 0.13385 0.03997 98 6PX 1.09565 -0.07994 -0.00523 0.59739 3.55189 99 6PY -1.38536 0.15232 0.19443 0.78508 -1.47618 100 6PZ 1.97747 0.27197 0.28802 0.94612 -3.31953 101 7D 0 0.00536 -0.01665 0.02236 0.02101 0.02466 102 7D+1 0.00037 0.02001 -0.00431 0.02554 0.00393 103 7D-1 0.00419 0.01608 -0.00686 0.01375 0.01332 104 7D+2 0.00767 0.01101 -0.00006 0.02028 0.00214 105 7D-2 0.00113 -0.02282 0.02070 0.00919 -0.01243 106 8D 0 -0.00211 -0.00327 0.00502 0.00487 0.00264 107 8D+1 -0.00476 0.00425 -0.00110 0.00497 0.00031 108 8D-1 0.00610 0.00444 -0.00169 0.00466 0.00024 109 8D+2 0.00220 0.00229 0.00048 0.00574 0.00020 110 8D-2 0.00295 -0.00551 0.00554 0.00258 0.00017 111 6 Cu 1S -0.00108 0.00211 -0.00317 -0.00240 0.00158 112 2S -0.03089 0.00179 0.00270 -0.00171 -0.01405 113 3S -0.37159 -0.00635 0.18838 0.17831 -0.67274 114 4PX 0.01001 0.00829 -0.03550 -0.02781 -0.00396 115 4PY -0.01064 -0.03772 0.03055 0.02086 -0.00878 116 4PZ -0.00530 -0.01773 0.02053 0.01174 0.01165 117 5PX -0.03866 -0.03385 0.20854 0.19057 0.03742 118 5PY 0.02864 0.24744 -0.19094 -0.11032 0.04956 119 5PZ 0.05792 0.09806 -0.10247 -0.03915 -0.07905 120 6PX -0.71664 2.20715 1.78022 -1.33871 -0.80124 121 6PY 0.70653 0.90313 2.00700 -0.58604 1.69527 122 6PZ -1.86790 -0.20958 1.24747 0.80217 -2.06653 123 7D 0 -0.03968 -0.00382 0.00034 -0.00351 -0.02069 124 7D+1 0.01533 -0.01994 -0.00254 -0.01683 -0.00724 125 7D-1 -0.01706 -0.01439 -0.00153 -0.01909 0.00279 126 7D+2 -0.00851 0.00197 -0.03234 0.02979 0.00268 127 7D-2 -0.02889 0.01207 -0.00369 -0.01764 -0.00485 128 8D 0 -0.00504 -0.00110 0.00043 -0.00096 0.00119 129 8D+1 0.00464 -0.00300 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-0.00268 149 7D-2 0.01060 -0.02626 0.00964 0.00167 0.00752 150 8D 0 -0.00085 0.00333 -0.00493 0.00203 0.00029 151 8D+1 -0.00043 0.00065 0.00291 0.00430 0.00030 152 8D-1 0.00338 0.00472 -0.00284 0.00138 -0.00017 153 8D+2 -0.00010 -0.00359 0.00420 0.00021 0.00073 154 8D-2 0.00233 -0.00457 0.00335 0.00248 0.00064 155 8 Cu 1S -0.00088 -0.00342 0.00223 -0.00209 -0.00228 156 2S -0.03044 -0.00394 -0.00163 0.00049 0.00885 157 3S -0.38355 0.05100 -0.11665 0.21630 0.49128 158 4PX -0.01059 0.04097 -0.02743 0.02219 -0.00347 159 4PY -0.00703 0.03524 -0.01529 0.00018 0.00848 160 4PZ 0.00839 -0.02129 0.01814 -0.02679 -0.01353 161 5PX 0.07430 -0.22917 0.15333 -0.10846 0.01910 162 5PY 0.00920 -0.22918 0.11233 0.01800 -0.04350 163 5PZ -0.01438 0.13882 -0.10109 0.19009 0.09248 164 6PX -1.25173 1.14806 -0.60824 0.68797 0.93945 165 6PY 0.74448 -1.42424 -2.17756 0.95871 -2.02978 166 6PZ -1.50931 -1.87024 -1.81895 0.79192 0.63633 167 7D 0 0.02357 0.01629 0.02740 0.00008 0.01191 168 7D+1 -0.01662 -0.00096 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-0.90798 0.41029 5.84932 13 7D 0 -0.01382 0.02326 0.01326 -0.00719 -0.01025 14 7D+1 -0.00207 -0.01255 -0.01560 0.00127 0.00634 15 7D-1 -0.01327 -0.00942 0.01181 0.00032 -0.01192 16 7D+2 -0.02391 -0.00704 0.02972 0.01259 0.00437 17 7D-2 -0.00507 0.02054 -0.00339 -0.00332 0.00622 18 8D 0 -0.00063 0.00927 0.00457 -0.00202 0.00143 19 8D+1 -0.00131 -0.00451 -0.00256 0.00064 0.00032 20 8D-1 -0.00261 -0.00102 0.00068 -0.00105 -0.00027 21 8D+2 -0.00157 -0.00415 0.00799 0.00308 -0.00119 22 8D-2 -0.00153 0.00428 -0.00268 -0.00082 -0.00104 23 2 Cu 1S 0.00111 0.00009 -0.00076 0.00070 -0.00012 24 2S -0.00337 0.00154 -0.00250 -0.00197 -0.00396 25 3S -0.18373 0.03277 -0.01096 -0.08588 -0.17666 26 4PX 0.00380 0.00046 0.02162 -0.02756 0.00195 27 4PY 0.00707 0.04323 -0.01313 0.04649 0.00216 28 4PZ -0.01207 0.04364 0.04089 -0.02087 -0.00625 29 5PX -0.02337 -0.00406 -0.14702 0.18835 -0.01727 30 5PY -0.03346 -0.28770 0.09042 -0.32202 -0.02142 31 5PZ 0.07402 -0.28870 -0.28346 0.13556 0.01762 32 6PX 1.94324 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-0.00509 -0.00992 0.01676 0.05134 -0.01154 73 5PX 0.06485 0.32746 -0.16994 -0.07203 0.00049 74 5PY -0.08815 0.23070 -0.03085 0.29730 -0.04296 75 5PZ 0.03751 0.06603 -0.11698 -0.35287 0.12330 76 6PX 0.15636 -0.64235 0.35177 -0.25778 -4.59840 77 6PY -0.21628 -0.43487 -0.49001 -0.38419 0.96773 78 6PZ 0.86625 -0.16219 0.95116 -0.17713 -7.96208 79 7D 0 0.00212 -0.00430 -0.00818 -0.02153 0.02459 80 7D+1 0.00901 -0.02363 0.00275 -0.00046 -0.00541 81 7D-1 0.01094 -0.01441 0.00558 0.01256 0.00461 82 7D+2 -0.00580 -0.01955 0.00796 0.00311 -0.00499 83 7D-2 0.00172 0.00814 0.00338 0.02023 0.00407 84 8D 0 0.00214 -0.00058 -0.00261 -0.00985 0.00183 85 8D+1 0.00111 -0.00527 0.00062 0.00177 -0.00011 86 8D-1 0.00181 -0.00232 0.00094 0.00193 0.00018 87 8D+2 -0.00100 -0.00945 0.00344 -0.00006 0.00072 88 8D-2 0.00084 0.00322 0.00085 0.00458 -0.00001 89 5 Cu 1S 0.00150 0.00005 -0.00027 0.00017 -0.00072 90 2S -0.00261 0.00006 0.00146 0.00171 -0.02003 91 3S -0.16227 -0.00488 -0.27001 -0.16186 -0.14868 92 4PX 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-0.02932 -0.03551 -0.00695 -0.00847 15 7D-1 -0.01243 0.02708 -0.03451 -0.00560 0.01638 16 7D+2 -0.01945 0.02103 -0.01287 -0.00474 0.09361 17 7D-2 -0.00295 0.00976 -0.02180 0.02341 -0.02312 18 8D 0 0.00189 -0.00065 -0.00111 0.00458 0.01004 19 8D+1 0.00297 -0.00568 -0.00460 -0.00195 -0.00178 20 8D-1 -0.00355 0.00385 -0.00381 -0.00180 -0.00575 21 8D+2 0.00032 0.00400 -0.00105 -0.00063 0.01697 22 8D-2 -0.00195 0.00064 -0.00209 0.00539 -0.01053 23 2 Cu 1S 0.00019 -0.00014 0.00268 -0.00537 -0.01057 24 2S -0.00826 0.01727 0.01284 -0.02338 -0.07989 25 3S -0.22776 0.51690 -0.42773 1.05001 -0.41440 26 4PX -0.01651 0.03217 0.02488 -0.06205 0.00895 27 4PY 0.01412 -0.02860 0.05202 0.00048 -0.02741 28 4PZ -0.01581 0.03595 0.03128 0.03446 0.02760 29 5PX 0.17020 -0.31323 -0.15265 0.40071 -0.21540 30 5PY -0.14246 0.20908 -0.42660 -0.09448 0.48743 31 5PZ 0.11358 -0.29803 -0.31289 -0.21427 -0.47515 32 6PX -3.72014 -0.57311 0.60077 -1.30261 0.39596 33 6PY 7.96378 2.89765 1.33652 -0.17246 0.18695 34 6PZ 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5PY -0.11276 0.17528 -0.39250 0.05325 0.52239 75 5PZ 0.19496 -0.42836 -0.25674 -0.24203 -0.45649 76 6PX 5.73736 2.97069 0.30228 -2.00092 0.01804 77 6PY 6.51106 2.12922 1.47733 0.27447 0.21015 78 6PZ -2.10584 -0.98487 0.83178 0.45080 0.45201 79 7D 0 0.01779 -0.02066 -0.00809 -0.02047 0.08806 80 7D+1 -0.01408 0.01437 0.00560 -0.03805 -0.02461 81 7D-1 0.00560 -0.01319 0.03553 0.01815 -0.00250 82 7D+2 0.01663 0.00319 0.01450 -0.01950 -0.00456 83 7D-2 0.00029 -0.00256 -0.03109 -0.02479 -0.03773 84 8D 0 0.00246 -0.00528 -0.00156 -0.00384 0.01748 85 8D+1 -0.00195 0.00321 0.00274 -0.00617 -0.00636 86 8D-1 0.00149 -0.00192 0.00538 0.00172 0.00184 87 8D+2 -0.00014 -0.00026 0.00304 -0.00388 0.00078 88 8D-2 0.00056 0.00083 -0.00588 -0.00393 -0.00278 89 5 Cu 1S -0.00092 0.00346 -0.00011 -0.00024 0.02973 90 2S -0.06529 0.12936 -0.00835 -0.00090 0.30820 91 3S -0.73459 1.04700 0.18788 0.05415 1.68972 92 4PX 0.00332 -0.00744 0.02037 -0.05069 0.00839 93 4PY -0.01195 0.01090 0.04556 0.00258 -0.02582 94 4PZ 0.00896 -0.01438 0.03061 0.02936 0.01306 95 5PX -0.01632 0.09338 -0.17077 0.44970 -0.24848 96 5PY 0.17193 -0.16955 -0.44091 -0.02625 0.62494 97 5PZ -0.10584 0.18761 -0.24911 -0.25039 -0.41683 98 6PX -5.52098 -1.29498 0.25687 0.06368 -0.56018 99 6PY -7.04431 -4.55468 1.14446 0.06162 0.03257 100 6PZ -3.69134 -2.52133 0.49823 -0.04487 -1.10464 101 7D 0 -0.00012 0.02459 -0.00539 -0.02460 -0.02027 102 7D+1 -0.01827 0.03737 0.02581 0.00778 0.00011 103 7D-1 0.03324 -0.06853 0.00981 -0.01919 -0.00216 104 7D+2 0.02305 -0.01221 -0.01723 0.02656 -0.01854 105 7D-2 0.01423 -0.04012 0.02162 0.01482 0.00475 106 8D 0 -0.00353 0.00386 -0.00080 -0.00475 -0.00940 107 8D+1 -0.00750 0.01027 0.00537 0.00175 -0.01243 108 8D-1 0.01037 -0.02223 -0.00046 -0.00337 0.02331 109 8D+2 0.00229 -0.00778 -0.00430 0.00478 0.00423 110 8D-2 0.00554 -0.01213 0.00264 0.00130 0.01410 111 6 Cu 1S 0.00284 -0.00552 0.00336 0.00503 0.01019 112 2S 0.02699 -0.06067 0.01609 0.02398 0.06589 113 3S 0.24155 -0.67440 -0.68584 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56 6PZ 0.21791 0.27692 0.42154 -1.52428 -0.08003 57 7D 0 -0.01991 0.04743 -0.08640 0.06807 0.00408 58 7D+1 -0.00598 -0.02487 0.03872 -0.02433 -0.00156 59 7D-1 0.01603 0.01467 -0.02262 -0.00746 0.00004 60 7D+2 -0.01253 0.06183 0.08523 0.07250 -0.00010 61 7D-2 0.01602 -0.01844 -0.00930 -0.04257 -0.00127 62 8D 0 -0.00546 0.00894 -0.01937 0.01897 0.00119 63 8D+1 -0.00662 -0.00543 0.00908 -0.00608 -0.00037 64 8D-1 0.00843 0.00742 -0.00415 -0.00279 -0.00013 65 8D+2 0.00007 0.01384 0.01862 0.01917 0.00008 66 8D-2 0.00477 -0.00054 -0.00288 -0.01189 -0.00039 67 4 Cu 1S 0.01227 -0.01499 0.02368 -0.00761 -0.00059 68 2S 0.10329 -0.09207 0.16517 -0.05900 -0.00448 69 3S -0.51615 -1.10322 0.48103 0.24754 0.00950 70 4PX -0.01658 -0.01823 -0.05610 -0.01794 -0.05520 71 4PY 0.04418 -0.01955 -0.00504 -0.01426 -0.04153 72 4PZ -0.01790 -0.04251 0.03476 -0.03940 -0.01048 73 5PX 0.05231 0.30156 0.87927 0.37670 0.88747 74 5PY -0.49067 0.42534 0.24456 0.14654 0.65749 75 5PZ 0.29428 0.70574 -0.52355 0.60865 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3S -1.05058 -0.12824 0.12214 0.58158 0.01877 136 4PX 0.00004 -0.02919 -0.05386 0.01513 0.05971 137 4PY 0.02309 -0.01472 -0.00461 -0.07289 -0.01252 138 4PZ -0.00118 -0.05789 0.02699 0.02861 -0.03800 139 5PX -0.09000 0.24451 0.92923 -0.21401 -0.95018 140 5PY -0.37388 0.15020 0.04592 1.19154 0.20284 141 5PZ -0.13646 0.66973 -0.53646 -0.41905 0.61403 142 6PX -0.25355 0.11818 -0.55596 0.68787 1.97397 143 6PY -0.48469 0.31628 0.05101 -1.74094 -0.41618 144 6PZ -0.34222 0.01793 0.60302 1.16907 -1.29269 145 7D 0 0.01378 0.02751 -0.09232 -0.04365 0.06873 146 7D+1 0.05684 0.00887 0.04109 -0.00485 -0.03471 147 7D-1 0.00193 -0.01577 -0.00414 -0.02032 -0.00513 148 7D+2 -0.00169 -0.00865 0.03075 -0.09379 -0.03653 149 7D-2 0.00724 -0.00300 -0.02866 0.02065 0.02924 150 8D 0 -0.00043 0.00308 -0.02059 -0.01038 0.01930 151 8D+1 0.00532 -0.00631 0.00768 0.00166 -0.00935 152 8D-1 -0.00505 -0.00777 -0.00247 -0.00259 -0.00148 153 8D+2 -0.00277 -0.00264 0.00741 -0.02284 -0.00996 154 8D-2 -0.00175 -0.00528 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-0.14922 -0.00638 194 5PZ -0.07469 -0.01530 -0.00731 -0.00181 -0.00317 131 132 133 134 135 V V V V V EIGENVALUES -- 0.21020 0.25189 0.27311 0.27412 0.28610 1 1 Cu 1S -0.00116 -0.01580 0.01837 0.00445 0.00625 2 2S -0.01304 -0.02275 -0.00239 0.00289 0.02123 3 3S -0.23464 3.95041 -10.12088 -2.62021 2.61841 4 4PX -0.02861 0.00254 -0.01780 -0.05792 0.00644 5 4PY -0.01133 -0.00800 -0.06191 0.00967 -0.02369 6 4PZ 0.02695 0.02951 -0.02533 0.01957 0.03773 7 5PX 0.50928 -0.18270 0.91113 1.37445 -0.40605 8 5PY 0.20501 -0.31872 1.85922 -0.10258 0.75234 9 5PZ -0.46234 -0.69684 1.17971 -0.20793 -1.22603 10 6PX -1.22514 -0.66810 1.66549 -2.49774 -0.54003 11 6PY -0.07686 -2.01458 -0.62227 1.24537 -1.93375 12 6PZ 1.14259 1.12155 1.81274 1.89089 0.73325 13 7D 0 0.06321 0.01896 0.01786 0.03357 0.05372 14 7D+1 -0.02591 -0.00075 0.00515 -0.02083 0.02126 15 7D-1 0.00125 -0.00831 -0.02892 0.02726 0.00885 16 7D+2 -0.00082 -0.01698 0.03463 -0.05015 0.06035 17 7D-2 0.02136 -0.00036 -0.02323 -0.02611 -0.03327 18 8D 0 0.01335 0.00235 0.00207 0.01400 0.01963 19 8D+1 -0.00565 0.00708 -0.01269 -0.01190 -0.00054 20 8D-1 0.00215 -0.00502 -0.02197 -0.00517 0.01838 21 8D+2 0.00050 -0.01328 0.01096 -0.01438 0.02984 22 8D-2 0.00066 -0.00077 -0.02109 0.00050 0.00560 23 2 Cu 1S -0.01368 0.00635 -0.01744 0.00219 0.00430 24 2S -0.08933 0.02605 -0.01907 0.03312 -0.01310 25 3S -0.12238 -2.55436 9.69587 2.68933 -3.88485 26 4PX 0.02636 -0.01636 0.01540 0.04924 -0.01831 27 4PY -0.04636 0.03671 0.04822 -0.00104 0.02263 28 4PZ 0.04839 0.01518 -0.01799 0.03308 0.04345 29 5PX -0.48608 0.53170 -1.05782 -1.24055 0.70443 30 5PY 0.67281 -0.57984 -1.42845 -0.01361 -0.34755 31 5PZ -0.72377 -0.53541 0.84276 -0.65298 -0.97058 32 6PX 1.92437 -0.23082 -2.17661 1.69845 0.29741 33 6PY -1.24172 2.42337 0.88324 -1.01741 2.10626 34 6PZ 1.49800 1.25586 1.08155 2.86305 0.81486 35 7D 0 -0.03569 -0.01651 -0.00003 -0.04208 -0.03412 36 7D+1 0.02709 0.01266 0.00096 0.02292 0.01681 37 7D-1 -0.01376 -0.01641 0.00008 0.00323 0.00708 38 7D+2 0.06421 -0.03677 -0.03537 0.03950 -0.01705 39 7D-2 -0.02016 0.02294 0.01499 -0.00132 0.01780 40 8D 0 -0.00880 -0.01101 -0.00608 -0.01787 -0.00244 41 8D+1 0.00783 0.00598 -0.01498 0.00299 0.01110 42 8D-1 -0.00843 0.00626 -0.00340 0.00513 -0.00848 43 8D+2 0.01697 -0.01144 -0.00183 0.01756 -0.01439 44 8D-2 -0.00540 0.00040 0.01816 0.00196 -0.00052 45 3 Cu 1S 0.00013 -0.00025 0.02333 0.00645 -0.01394 46 2S 0.00154 0.01377 0.04545 0.01119 -0.03200 47 3S 0.03535 2.44558 -9.34748 -2.65813 4.03742 48 4PX 0.05449 -0.01434 -0.00572 0.06004 -0.01321 49 4PY 0.00315 -0.02484 -0.04818 -0.00722 -0.02384 50 4PZ -0.02624 -0.03753 0.01875 -0.02062 -0.03889 51 5PX -0.83641 0.37176 -0.21756 -1.38188 0.41753 52 5PY -0.05298 0.35519 1.60003 0.31952 0.26392 53 5PZ 0.40379 0.87471 -1.03388 0.26953 1.14344 54 6PX 2.49093 -0.42175 -1.83273 3.02021 -0.10958 55 6PY 0.11716 -2.53024 -0.27193 0.31982 -2.24079 56 6PZ -1.17522 -1.47831 -1.74383 -1.99712 -0.91214 57 7D 0 0.03527 0.02379 0.00939 0.04773 0.05542 58 7D+1 -0.01318 -0.00461 0.00744 -0.03562 0.02421 59 7D-1 0.01553 0.00185 0.02197 -0.00895 0.00026 60 7D+2 -0.03801 0.02388 0.03501 -0.03295 0.03563 61 7D-2 -0.00108 -0.00668 -0.00076 0.03586 0.00245 62 8D 0 0.01374 0.01541 -0.00017 0.01465 0.00916 63 8D+1 -0.00627 0.00431 -0.00474 -0.01025 -0.00255 64 8D-1 0.00477 -0.00020 0.01159 0.00329 -0.00451 65 8D+2 -0.01454 0.01254 0.01292 -0.01140 0.00534 66 8D-2 0.00094 -0.00336 0.00286 0.00737 -0.00560 67 4 Cu 1S 0.01034 0.01349 -0.01622 -0.00957 -0.00538 68 2S 0.06852 0.06927 -0.01387 -0.03125 -0.06834 69 3S 0.11204 -2.33325 9.62720 2.66535 -4.17468 70 4PX -0.01751 0.00783 -0.00194 -0.04419 0.04395 71 4PY 0.03718 0.04294 0.05286 -0.00307 -0.00158 72 4PZ -0.03769 -0.03633 0.01294 -0.04083 -0.02683 73 5PX 0.27369 -0.44998 0.60686 1.09914 -0.98572 74 5PY -0.49910 -0.56125 -1.72682 -0.18515 0.15276 75 5PZ 0.63285 0.79515 -0.71364 0.75416 0.85067 76 6PX -0.34854 0.96309 2.44348 -2.01546 0.29152 77 6PY 0.75350 2.18395 0.11696 -0.57119 2.10430 78 6PZ -1.88994 -1.58757 -0.97667 -2.79031 -0.81202 79 7D 0 -0.05986 -0.04550 -0.01383 -0.04711 -0.01573 80 7D+1 0.01616 0.02712 0.00930 0.01399 0.00563 81 7D-1 -0.00428 -0.00931 0.00451 -0.01985 0.00751 82 7D+2 0.00365 -0.03839 -0.02785 0.03602 -0.02303 83 7D-2 0.00358 -0.00948 0.00914 -0.01178 0.01874 84 8D 0 -0.01637 -0.01038 -0.00759 -0.01688 -0.00940 85 8D+1 0.00361 0.00329 -0.01117 0.00404 0.01516 86 8D-1 -0.00018 -0.00078 0.01682 -0.00180 -0.01448 87 8D+2 0.00262 -0.00870 -0.00955 0.01062 -0.01174 88 8D-2 0.00446 0.01409 -0.00748 -0.00998 -0.00557 89 5 Cu 1S -0.00122 0.00500 -0.00553 -0.00088 -0.00634 90 2S 0.00201 0.02914 0.03227 0.00766 -0.05315 91 3S 0.16566 -3.92290 10.26875 2.80482 -3.00587 92 4PX -0.08402 -0.00633 -0.01612 0.06999 -0.01398 93 4PY -0.00364 0.03113 -0.04335 -0.00366 -0.07049 94 4PZ 0.03684 -0.01374 0.00537 -0.03010 -0.04725 95 5PX 1.37885 0.05127 -0.12714 -1.61654 0.70329 96 5PY 0.07473 -0.50360 1.78956 0.29883 0.94592 97 5PZ -0.60354 0.20746 -1.02519 0.38098 1.69051 98 6PX -1.13242 -0.25583 -1.63994 2.59375 -0.04334 99 6PY -0.05273 -3.64398 -0.50389 0.16080 -0.34485 100 6PZ 0.45694 -1.07965 -1.57274 -1.74797 -0.71628 101 7D 0 0.06319 -0.04687 -0.00742 -0.03817 0.00454 102 7D+1 -0.01831 -0.04829 -0.00251 0.01474 0.05233 103 7D-1 0.02506 -0.03197 0.01010 -0.00308 0.01339 104 7D+2 -0.06946 -0.03328 -0.02312 0.03426 -0.01061 105 7D-2 -0.00566 -0.03146 0.01340 -0.00619 0.03260 106 8D 0 0.01498 -0.00284 -0.00641 -0.01425 -0.01225 107 8D+1 -0.00607 0.00307 -0.01154 0.00738 -0.00539 108 8D-1 0.00621 0.00860 0.01043 0.00320 -0.01536 109 8D+2 -0.01512 -0.00382 -0.00334 0.01012 -0.00918 110 8D-2 -0.00127 0.00500 0.00882 -0.00485 -0.00895 111 6 Cu 1S -0.00396 -0.00349 0.01643 0.00449 -0.01198 112 2S -0.03083 -0.01964 0.00129 0.00519 0.00121 113 3S -0.40496 2.33212 -9.79936 -2.57117 4.37906 114 4PX -0.01679 0.02752 -0.00604 -0.04727 0.03065 115 4PY -0.03131 0.01801 0.05386 0.00364 0.01625 116 4PZ 0.04221 -0.01823 0.02779 -0.03860 -0.04080 117 5PX 0.30829 -0.70467 0.69797 1.17184 -0.88898 118 5PY 0.52324 -0.19559 -1.84675 -0.30942 -0.10569 119 5PZ -0.73953 0.43963 -0.97497 0.79500 1.20166 120 6PX -0.70154 1.16950 2.31382 -1.84133 0.24005 121 6PY -1.15298 2.65734 0.08321 -0.60142 1.39697 122 6PZ 0.63740 -1.15650 -1.16523 -2.76877 -0.78810 123 7D 0 -0.07793 0.00097 0.00959 0.06702 0.04995 124 7D+1 -0.00724 0.00347 -0.00576 -0.00586 -0.06099 125 7D-1 0.00239 0.02858 -0.02748 0.03148 -0.01068 126 7D+2 -0.03894 0.05052 0.03323 -0.03290 0.02671 127 7D-2 0.01941 -0.01862 0.00214 0.02355 0.00971 128 8D 0 -0.01854 0.00255 0.01040 0.01956 0.01416 129 8D+1 0.00239 -0.00922 0.01742 -0.00581 -0.00221 130 8D-1 0.00091 0.00448 -0.02109 -0.00340 0.01258 131 8D+2 -0.00787 0.01065 0.01205 -0.01238 0.00989 132 8D-2 0.00547 -0.00304 0.01236 0.00911 -0.01409 133 7 Cu 1S 0.00386 -0.01390 -0.01254 -0.00580 0.02718 134 2S 0.02492 -0.07549 0.00383 -0.00901 0.08986 135 3S -0.00691 -2.27946 9.44853 2.73725 -4.34863 136 4PX -0.00358 0.01509 -0.01404 -0.05992 -0.00531 137 4PY 0.01204 -0.02814 -0.04486 0.01310 -0.02316 138 4PZ -0.01653 0.04888 -0.02455 0.02246 0.02573 139 5PX 0.09124 -0.32146 0.77215 1.38517 -0.23644 140 5PY -0.21256 0.43163 1.46438 -0.13253 0.31313 141 5PZ 0.19434 -0.96631 1.06404 -0.26458 -1.01554 142 6PX -0.21640 -0.42104 1.66632 -2.70878 -0.54586 143 6PY 0.64655 -2.77545 -0.68041 1.27727 -1.75632 144 6PZ -0.24442 1.50693 1.76529 1.96487 0.89478 145 7D 0 0.00737 -0.03857 -0.00643 -0.03923 -0.02974 146 7D+1 0.00164 -0.00939 -0.00527 0.01810 0.01568 147 7D-1 -0.00153 0.00665 0.00466 -0.01863 -0.00741 148 7D+2 0.02121 -0.03074 -0.02193 0.04383 -0.02892 149 7D-2 -0.00289 0.01926 0.00639 0.00690 0.01614 150 8D 0 0.00117 -0.00898 -0.00400 -0.01341 -0.01700 151 8D+1 -0.00154 0.00441 0.00421 0.01084 -0.01376 152 8D-1 -0.00057 -0.00745 0.01996 0.00040 -0.00137 153 8D+2 0.00629 -0.01288 -0.00793 0.01378 -0.00768 154 8D-2 0.00001 0.00055 0.01667 0.00192 0.00168 155 8 Cu 1S 0.00404 -0.00412 0.01603 0.00558 -0.00900 156 2S 0.03463 -0.01989 0.00423 -0.00478 0.01032 157 3S 0.47029 2.48184 -9.66552 -3.01572 4.27143 158 4PX -0.04715 -0.01429 0.02953 0.05258 -0.02787 159 4PY 0.03341 0.03287 0.04600 -0.00753 0.02301 160 4PZ -0.02193 0.02980 -0.01654 0.03823 0.03506 161 5PX 0.85982 0.49404 -1.30702 -1.40801 0.91946 162 5PY -0.58182 -0.57193 -1.47336 0.09166 -0.29553 163 5PZ 0.37796 -0.72939 0.85551 -0.73829 -0.93485 164 6PX -0.77915 -0.06559 -2.32003 1.67800 0.32226 165 6PY 1.03845 3.05417 0.85817 -0.87898 1.43026 166 6PZ -0.46582 1.53483 0.97382 2.67742 0.64927 167 7D 0 -0.02276 0.06132 0.00415 0.05434 -0.00999 168 7D+1 0.04274 -0.01360 0.00532 -0.02917 -0.04602 169 7D-1 -0.01949 0.00762 0.00714 -0.01873 0.00344 170 7D+2 0.08112 0.04723 0.02594 -0.06351 0.01833 171 7D-2 -0.03548 0.00401 -0.03466 -0.00080 -0.04642 172 8D 0 -0.00726 0.00645 0.00929 0.01899 0.01409 173 8D+1 0.00978 -0.01043 0.02216 -0.00305 -0.00407 174 8D-1 -0.00618 0.00089 0.00420 0.00220 -0.00207 175 8D+2 0.02111 0.01216 0.00032 -0.01962 0.01622 176 8D-2 -0.00921 -0.00450 -0.02389 -0.00056 0.01207 177 9 C 1S 0.00138 0.04167 0.01116 0.00378 -0.03463 178 2S -0.00301 -0.05550 -0.05169 -0.01264 0.05608 179 3S -0.01439 -0.77301 -0.03089 -0.03749 0.65064 180 4PX -0.10962 0.03598 -0.05611 0.05952 0.01251 181 4PY -0.01869 0.25322 -0.00253 0.01029 -0.19655 182 4PZ 0.06325 0.10276 -0.07415 -0.06575 -0.03936 183 5PX -0.17678 0.04513 -0.16196 0.21124 -0.05405 184 5PY -0.04925 1.22570 -0.00913 0.06183 -1.35825 185 5PZ 0.08971 0.09338 -0.17148 -0.13641 -0.15492 186 10 O 1S 0.00173 -0.07183 0.00693 0.00061 0.05356 187 2S 0.00117 0.12624 -0.00142 -0.00372 -0.07107 188 3S -0.03671 0.97159 -0.13972 0.00480 -0.87093 189 4PX 0.03047 0.02563 0.01037 -0.01604 -0.05945 190 4PY 0.00242 0.23547 0.02769 0.00694 -0.14455 191 4PZ -0.02752 0.05316 0.00590 0.02607 -0.08737 192 5PX 0.03703 0.01312 0.03487 -0.03531 -0.02458 193 5PY -0.00716 0.38061 0.01401 0.01476 -0.32652 194 5PZ -0.01473 0.05869 0.03372 0.02922 -0.08251 136 137 138 139 140 V V V V V EIGENVALUES -- 0.32826 0.33188 0.33340 0.38004 0.40212 1 1 Cu 1S -0.01838 0.01833 -0.00193 -0.00442 0.00571 2 2S -0.18710 0.23747 -0.03290 -0.02405 0.01844 3 3S -3.73885 6.33397 -0.95958 0.16923 -0.05777 4 4PX -0.03671 0.04850 -0.03223 -0.00490 0.00275 5 4PY -0.04886 0.03661 -0.00238 -0.00581 0.00169 6 4PZ -0.04290 0.06752 0.00809 -0.00571 -0.00049 7 5PX 0.71336 -1.15605 1.22814 -0.02403 -0.06307 8 5PY 1.50745 -0.66302 -0.01563 0.29332 0.03574 9 5PZ 0.73771 -1.77860 -0.50832 -0.10586 -0.03443 10 6PX 0.19781 -0.44300 0.23281 0.35661 -1.57797 11 6PY 0.51868 -0.73605 0.06484 -0.95460 0.44593 12 6PZ 0.11917 -0.57318 -0.03049 1.03180 0.82433 13 7D 0 0.03054 0.03381 0.06863 0.00659 0.02500 14 7D+1 -0.00394 0.00699 -0.02456 -0.01051 -0.01277 15 7D-1 -0.05516 0.01024 0.04615 -0.02443 -0.02820 16 7D+2 0.04094 0.03058 -0.06049 0.00769 0.00202 17 7D-2 -0.05116 -0.01453 -0.04923 -0.01864 0.04058 18 8D 0 0.01113 0.00876 0.01454 0.00805 -0.01325 19 8D+1 0.01090 0.00872 -0.00893 0.01327 0.00761 20 8D-1 0.00519 -0.00763 -0.00319 0.02248 0.02316 21 8D+2 0.01341 0.00147 -0.00388 0.01265 0.00179 22 8D-2 0.00000 -0.00327 0.01181 0.01155 -0.02742 23 2 Cu 1S -0.00247 -0.01577 -0.01890 0.01188 -0.02297 24 2S -0.05114 -0.19404 -0.22511 -0.00208 -0.08564 25 3S -1.43240 -4.88732 -5.65216 -2.13440 -0.12495 26 4PX -0.03310 -0.05872 -0.06045 -0.01062 -0.00523 27 4PY -0.00213 -0.01561 -0.04981 -0.01316 -0.01247 28 4PZ -0.00800 0.04472 0.03024 0.01152 0.01146 29 5PX 1.14919 1.40203 1.28535 0.47946 0.11655 30 5PY -0.13475 -0.01972 1.56610 0.26580 0.13369 31 5PZ 0.61023 -1.37442 -0.55094 -0.15262 -0.12198 32 6PX 0.25125 0.55537 0.67612 0.06106 0.63498 33 6PY -0.08485 0.49875 0.37649 0.87324 0.20396 34 6PZ -0.26714 -0.33907 -0.53893 0.32280 0.54069 35 7D 0 0.06535 -0.03902 0.03396 0.00845 -0.00495 36 7D+1 -0.01379 0.05226 -0.01176 0.00546 -0.00089 37 7D-1 0.00190 -0.01002 -0.00784 0.02152 0.03873 38 7D+2 -0.08000 -0.04970 0.03558 0.00362 0.00962 39 7D-2 -0.01445 0.02548 -0.04668 -0.00812 0.00441 40 8D 0 0.01018 -0.01533 0.00498 0.00550 0.00581 41 8D+1 -0.01225 -0.00552 -0.00360 -0.00739 0.00126 42 8D-1 -0.00722 0.00361 0.01107 -0.02199 -0.03540 43 8D+2 -0.00675 -0.00478 0.01307 -0.01171 -0.00962 44 8D-2 0.01079 0.00706 0.00257 0.00282 -0.00548 45 3 Cu 1S 0.03324 0.00978 0.00001 -0.01472 -0.00077 46 2S 0.32437 0.09831 0.00036 0.01208 0.00013 47 3S 7.51962 2.32442 0.01252 3.30488 0.13890 48 4PX -0.03593 -0.02474 -0.01766 -0.00802 -0.00502 49 4PY 0.07473 0.00431 0.00506 0.01821 0.00054 50 4PZ -0.07295 -0.03217 0.01375 -0.01603 0.00170 51 5PX 0.73771 0.93484 0.92448 0.26136 0.11688 52 5PY -1.90090 0.37188 -0.27668 -0.61784 -0.01087 53 5PZ 1.64227 1.01402 -0.73611 0.52781 -0.02123 54 6PX 0.51637 0.07170 -0.05687 0.09559 0.33666 55 6PY -0.69434 -0.32354 -0.00093 -0.63038 -0.01428 56 6PZ 0.93078 0.23606 0.03750 0.21427 -0.16157 57 7D 0 -0.01171 0.03794 -0.07694 -0.00428 -0.00990 58 7D+1 -0.00547 0.01479 0.03348 0.00048 0.01256 59 7D-1 0.00020 0.00734 -0.00005 -0.01803 0.01387 60 7D+2 -0.02233 0.07489 0.02799 -0.01292 0.00327 61 7D-2 0.00809 -0.02134 -0.02004 -0.00902 -0.02181 62 8D 0 -0.00074 0.01345 -0.01968 0.00169 0.00512 63 8D+1 0.00154 0.01667 0.00742 0.00333 -0.00747 64 8D-1 -0.01343 0.00407 0.00673 0.00356 -0.01105 65 8D+2 -0.00866 0.01606 0.00282 0.00158 0.00081 66 8D-2 -0.00536 -0.00328 -0.01644 0.00290 0.01540 67 4 Cu 1S -0.00430 -0.01116 0.02088 0.01338 0.01945 68 2S -0.07102 -0.13861 0.25509 0.00428 0.06495 69 3S -1.89337 -3.48036 6.51375 -2.12238 -0.17395 70 4PX 0.00628 0.04744 -0.04659 0.01053 -0.00416 71 4PY -0.01402 -0.01957 0.07212 -0.01572 0.01059 72 4PZ -0.03606 -0.02544 0.04051 -0.00345 -0.00171 73 5PX 0.09142 -1.55666 0.94060 -0.23321 0.00844 74 5PY 0.18920 0.07790 -1.95546 0.37147 -0.11004 75 5PZ 1.36255 0.59492 -0.77565 0.33699 -0.00516 76 6PX -0.38033 -0.19854 0.68668 0.38386 -0.64864 77 6PY 0.08215 0.51955 -0.70078 0.74407 -0.43388 78 6PZ 0.19174 0.25533 -0.42555 -0.09194 -0.63576 79 7D 0 -0.07838 -0.00326 -0.02646 0.00297 -0.00135 80 7D+1 0.04561 0.03626 0.00411 0.00517 0.00290 81 7D-1 -0.04842 0.00784 0.02826 -0.00003 -0.01968 82 7D+2 0.02128 -0.08591 -0.03486 0.01498 -0.01645 83 7D-2 0.00811 0.02667 0.01236 0.01727 -0.01979 84 8D 0 -0.01668 -0.00516 -0.00409 -0.01271 0.00177 85 8D+1 0.00218 -0.00886 0.00638 0.00256 -0.00246 86 8D-1 0.00412 0.00465 -0.01237 -0.00890 0.01994 87 8D+2 0.00247 -0.01531 -0.01094 -0.00772 0.01044 88 8D-2 -0.01249 0.00398 -0.00542 -0.01800 0.01877 89 5 Cu 1S 0.04542 0.01534 -0.00014 -0.02376 -0.00139 90 2S 0.35976 0.10537 0.00025 -0.13450 -0.00623 91 3S 5.07579 1.73808 0.07841 3.22460 0.15940 92 4PX 0.02124 0.02303 0.02145 0.03140 -0.00841 93 4PY -0.04498 0.00219 -0.00800 -0.06215 -0.00162 94 4PZ 0.04341 0.02777 -0.01903 0.06173 0.00912 95 5PX -0.78358 -1.05638 -1.09977 -0.03281 0.52670 96 5PY 2.03984 -0.47904 0.37969 -0.02156 -0.02766 97 5PZ -1.72133 -1.11827 0.93305 -0.10275 -0.31186 98 6PX 0.15585 -0.42551 -0.42761 -1.42956 3.47689 99 6PY 0.69713 -0.24497 0.19811 -0.76052 -0.03525 100 6PZ 0.14146 -0.30203 0.35428 -2.45777 -1.96996 101 7D 0 -0.00829 0.02823 -0.07257 -0.03636 -0.02049 102 7D+1 0.00202 -0.01322 0.03559 -0.06716 0.02337 103 7D-1 0.01417 0.00567 -0.01440 0.06715 0.03942 104 7D+2 -0.01767 0.07795 0.03520 0.01367 0.00155 105 7D-2 0.01517 -0.02243 0.00467 0.03398 -0.04839 106 8D 0 -0.01315 0.00765 -0.01731 0.01682 -0.01445 107 8D+1 -0.03343 0.01236 0.00504 0.06745 0.01013 108 8D-1 0.04579 0.01306 0.00965 -0.11681 -0.01309 109 8D+2 0.01724 0.01086 0.00135 -0.05800 0.01685 110 8D-2 0.02513 0.00435 -0.01913 -0.05808 -0.00017 111 6 Cu 1S -0.01009 -0.01157 0.02161 0.00949 0.01647 112 2S -0.08057 -0.13695 0.26382 0.04271 0.04089 113 3S -0.77265 -3.25974 6.70500 0.19186 -0.86811 114 4PX -0.00880 -0.05151 0.04943 0.00311 0.00026 115 4PY 0.01840 0.02102 -0.07783 -0.00048 0.00114 116 4PZ 0.03112 0.02307 -0.04215 -0.00624 -0.00270 117 5PX -0.04981 1.58183 -1.00482 -0.26798 -0.01038 118 5PY -0.25673 -0.12316 2.01181 0.28145 0.06392 119 5PZ -1.11963 -0.57975 0.94093 -0.30133 -0.22608 120 6PX -0.12865 0.45250 -0.50267 0.55983 -1.37378 121 6PY -0.31348 -0.21080 0.63177 0.89317 0.17858 122 6PZ 0.11778 -0.22641 0.68244 -0.37256 -1.33998 123 7D 0 -0.06079 0.00670 -0.01892 0.00027 -0.01705 124 7D+1 0.04109 0.05641 0.00701 0.03289 -0.01802 125 7D-1 -0.06294 0.01440 0.03388 -0.02328 -0.02775 126 7D+2 0.01687 -0.08536 -0.03860 0.00758 -0.01761 127 7D-2 0.00057 0.02643 -0.00259 -0.00361 -0.00261 128 8D 0 -0.01269 -0.00863 0.00066 -0.03643 -0.00737 129 8D+1 0.00734 -0.01223 0.00163 -0.02263 0.01138 130 8D-1 -0.00168 0.00026 -0.01147 0.02732 0.02847 131 8D+2 -0.00079 -0.01323 -0.00863 0.00034 0.01133 132 8D-2 -0.01550 0.00276 -0.00248 -0.00477 0.00527 133 7 Cu 1S -0.01277 0.02099 -0.00185 -0.00227 0.00463 134 2S -0.17763 0.23644 -0.03001 -0.07444 0.01754 135 3S -4.66362 5.87512 -0.86809 -2.87510 0.01319 136 4PX 0.03201 -0.04575 0.02703 0.02289 0.00135 137 4PY 0.05674 -0.03569 0.00232 0.00816 -0.00087 138 4PZ 0.03430 -0.06320 -0.00626 0.03119 -0.00476 139 5PX -0.64571 1.09420 -1.18291 -0.49784 -0.03162 140 5PY -1.71936 0.50326 0.06484 -0.45459 0.01193 141 5PZ -0.59851 1.73100 0.48636 -0.60518 0.07738 142 6PX -0.42419 0.58377 0.06626 -0.39265 -1.06833 143 6PY -0.24388 0.40857 -0.08818 -0.69786 0.31452 144 6PZ -0.59046 0.64249 -0.18885 -0.17219 0.73005 145 7D 0 0.04008 0.03065 0.07234 -0.01846 0.01126 146 7D+1 -0.00471 -0.01104 -0.02641 -0.04021 -0.00060 147 7D-1 -0.04270 0.01384 0.03118 0.00911 -0.00698 148 7D+2 0.06143 0.03880 -0.05764 0.00108 -0.00243 149 7D-2 -0.04990 -0.01312 -0.02698 0.00091 0.00675 150 8D 0 0.00667 0.01277 0.01379 0.02042 -0.00534 151 8D+1 0.00561 0.01146 -0.00945 0.03394 -0.00077 152 8D-1 0.01143 -0.00841 0.00162 -0.01451 0.00816 153 8D+2 0.01284 0.00523 -0.00789 0.00391 -0.00008 154 8D-2 0.00407 -0.00605 0.00614 -0.00756 -0.00783 155 8 Cu 1S -0.00934 -0.01640 -0.01972 0.00990 -0.02099 156 2S -0.06427 -0.19421 -0.23182 0.04359 -0.05588 157 3S -0.33398 -4.72638 -5.82774 0.29573 0.91965 158 4PX 0.03113 0.05857 0.06354 -0.00710 0.00462 159 4PY 0.00591 0.01763 0.05533 0.00213 -0.00194 160 4PZ 0.00389 -0.05044 -0.03012 0.00020 -0.00005 161 5PX -0.96812 -1.43809 -1.42889 -0.09664 0.16783 162 5PY 0.04741 -0.02715 -1.60889 0.23529 -0.07951 163 5PZ -0.48804 1.41893 0.53252 -0.38358 0.14682 164 6PX 0.11457 -0.65108 -0.82224 -0.18060 0.85404 165 6PY -0.30487 -0.14159 -0.40401 0.98680 -0.64174 166 6PZ -0.10481 0.34305 0.22908 0.52486 1.62722 167 7D 0 0.05843 -0.03158 0.02965 0.02901 0.00328 168 7D+1 -0.00753 0.07074 -0.02120 0.02403 0.01313 169 7D-1 -0.01402 -0.00679 0.00259 -0.01026 0.01798 170 7D+2 -0.07196 -0.04660 0.02724 -0.01054 0.01755 171 7D-2 -0.02761 0.03091 -0.06122 -0.01231 0.01048 172 8D 0 0.01129 -0.01315 0.00872 -0.00498 -0.00709 173 8D+1 -0.00578 -0.01030 -0.00045 -0.04054 0.00444 174 8D-1 -0.01371 0.00150 0.00828 0.01051 -0.02248 175 8D+2 -0.00806 -0.00792 0.00941 -0.00789 -0.00198 176 8D-2 0.00749 0.00404 0.00676 0.02664 -0.01874 177 9 C 1S -0.01359 -0.00369 -0.00229 0.03242 0.00356 178 2S -0.05147 -0.00289 0.00568 -0.09892 -0.01796 179 3S 0.72644 0.15808 0.05623 -0.42075 -0.04324 180 4PX 0.07169 -0.03546 -0.00388 -0.41592 0.77320 181 4PY -0.09959 -0.05816 -0.01425 0.17170 0.05053 182 4PZ 0.11555 -0.02372 0.00847 -0.71572 -0.43045 183 5PX -0.38727 0.08937 0.17316 0.85871 -1.47959 184 5PY 0.30762 0.30085 -0.13356 -0.26806 -0.02689 185 5PZ -0.67963 -0.03109 -0.16357 1.51646 0.84744 186 10 O 1S 0.00863 0.00300 0.00566 -0.00601 -0.00374 187 2S -0.01046 -0.02441 -0.00725 -0.00448 0.01131 188 3S -0.12906 0.06509 -0.09378 0.11480 0.02860 189 4PX 0.00107 0.01838 -0.04348 0.01643 0.07143 190 4PY -0.00842 -0.03109 0.00104 0.03263 0.01104 191 4PZ 0.00131 0.02335 0.02141 0.01693 -0.04731 192 5PX 0.04953 -0.01365 -0.01792 -0.11574 0.13840 193 5PY -0.11415 -0.02420 -0.03514 0.15473 0.03404 194 5PZ 0.08023 0.01268 0.00705 -0.18575 -0.06401 141 142 143 144 145 V V V V V EIGENVALUES -- 0.48241 0.60039 0.60256 0.63087 0.63974 1 1 Cu 1S 0.03332 -0.00109 -0.00035 -0.00773 0.00287 2 2S 0.08682 -0.00006 0.02198 -0.02115 0.01497 3 3S -0.83184 0.23937 1.15093 0.38814 0.04995 4 4PX -0.00120 0.00047 0.00768 -0.00588 0.00621 5 4PY 0.00404 0.00036 0.00202 0.00017 0.00078 6 4PZ -0.00199 0.00199 0.01041 -0.00736 0.00380 7 5PX -0.01392 -0.15464 -0.12729 0.00989 -0.03488 8 5PY 0.24739 -0.00811 -0.20366 -0.07050 -0.08265 9 5PZ -0.10030 0.06047 -0.18639 0.01538 -0.05894 10 6PX 0.08701 -0.36127 0.05936 -0.11748 0.14715 11 6PY 0.13766 -0.02024 -0.36683 -0.16473 0.15213 12 6PZ -0.23673 0.25310 0.08433 -0.04449 -0.16544 13 7D 0 0.00670 0.00170 0.06113 -0.07505 0.01305 14 7D+1 0.01349 0.04463 0.14179 -0.20226 0.04906 15 7D-1 -0.02501 0.05878 -0.14247 -0.02164 0.00751 16 7D+2 -0.00149 -0.04469 -0.04179 0.01088 0.00889 17 7D-2 -0.02644 -0.14037 -0.02253 -0.05912 0.14480 18 8D 0 0.00105 -0.01145 -0.08583 0.11050 -0.02013 19 8D+1 -0.01410 -0.05875 -0.19998 0.29601 -0.07106 20 8D-1 0.03740 -0.08766 0.19890 0.03789 -0.00500 21 8D+2 0.01981 0.07124 0.05349 -0.01208 -0.02593 22 8D-2 0.02808 0.19973 0.03099 0.08881 -0.20453 23 2 Cu 1S -0.00437 -0.00256 0.00521 0.00722 -0.00195 24 2S -0.03176 0.01125 -0.00160 0.02078 -0.00595 25 3S -0.37661 0.56865 -0.67748 -0.38731 -0.02911 26 4PX -0.00532 0.00066 -0.00006 -0.00845 -0.00638 27 4PY -0.00493 0.00185 -0.00942 -0.00075 -0.00656 28 4PZ 0.00783 -0.00951 0.00165 0.00609 -0.00081 29 5PX 0.15871 -0.07512 0.06009 0.01739 0.02827 30 5PY 0.06388 -0.12788 0.10452 0.06961 0.06619 31 5PZ -0.10361 0.11502 -0.13475 -0.07015 -0.01843 32 6PX 0.13354 0.00595 0.00931 -0.01294 -0.04764 33 6PY -0.12392 0.07844 0.21180 0.12491 -0.21389 34 6PZ -0.11491 0.23169 0.14911 0.19884 -0.25847 35 7D 0 -0.01491 0.00121 -0.06965 0.05595 -0.01628 36 7D+1 -0.00228 -0.05406 -0.13032 0.20512 -0.02171 37 7D-1 0.01871 -0.13855 0.12595 0.01173 0.00318 38 7D+2 -0.00334 -0.05305 0.02114 -0.03517 -0.05800 39 7D-2 -0.01153 -0.13747 -0.09110 -0.08597 -0.20338 40 8D 0 0.01587 -0.00585 0.09010 -0.08219 0.01717 41 8D+1 0.00415 0.07782 0.18587 -0.29810 0.03374 42 8D-1 -0.02254 0.19544 -0.17863 -0.01896 -0.00564 43 8D+2 -0.00033 0.06913 -0.02972 0.06538 0.08598 44 8D-2 0.01488 0.19491 0.13060 0.12291 0.29748 45 3 Cu 1S -0.00487 -0.00443 -0.00710 -0.04685 -0.00540 46 2S 0.00474 -0.01070 -0.01753 -0.12239 -0.02054 47 3S 0.66957 0.06259 0.09841 0.17338 -0.21106 48 4PX -0.00298 0.00646 -0.00454 0.01007 0.00527 49 4PY 0.00188 -0.00324 -0.00748 -0.01487 -0.01076 50 4PZ -0.00600 -0.00457 -0.00130 0.02035 0.00210 51 5PX 0.10287 -0.10744 0.07969 -0.09622 -0.04618 52 5PY -0.07018 0.03992 0.10409 0.12085 0.11856 53 5PZ 0.17191 0.08698 0.03927 -0.18951 -0.05227 54 6PX 0.03357 0.07073 -0.07823 0.01930 0.05122 55 6PY -0.03727 -0.05676 -0.10331 -0.16896 0.04148 56 6PZ 0.07214 -0.09595 -0.06308 0.03182 0.11412 57 7D 0 0.01612 0.04169 0.06116 -0.07336 -0.00369 58 7D+1 0.02094 -0.00102 0.18415 -0.17508 0.03217 59 7D-1 0.00294 -0.09640 0.12053 0.20051 0.06793 60 7D+2 0.01067 0.05047 0.00575 0.06178 0.05001 61 7D-2 0.00844 0.19447 0.03649 0.05737 0.18574 62 8D 0 -0.01362 -0.04997 -0.08230 0.10748 -0.00282 63 8D+1 -0.01987 -0.00163 -0.25547 0.25292 -0.04500 64 8D-1 -0.00473 0.13393 -0.16845 -0.29046 -0.09828 65 8D+2 -0.00774 -0.07303 -0.00124 -0.08889 -0.07395 66 8D-2 -0.01123 -0.26924 -0.05345 -0.08362 -0.26944 67 4 Cu 1S -0.01313 0.00408 0.00347 0.00104 0.01533 68 2S -0.05498 -0.01123 0.00173 0.00644 0.04727 69 3S -0.28970 -0.85254 -0.39087 -0.29011 0.11483 70 4PX 0.00937 0.00855 -0.00402 0.00905 -0.00868 71 4PY -0.00950 -0.00704 -0.00773 -0.00630 0.00759 72 4PZ 0.00047 0.00384 -0.00015 -0.00657 0.00001 73 5PX -0.14735 -0.13978 -0.07208 -0.05649 0.07781 74 5PY 0.11977 0.20994 0.06667 0.08941 -0.10370 75 5PZ 0.07976 -0.00196 -0.00462 -0.01589 -0.02302 76 6PX 0.01078 -0.07739 0.19178 0.18361 -0.20427 77 6PY 0.02894 0.04249 0.15622 0.03340 -0.00905 78 6PZ 0.18181 -0.04834 0.03299 -0.01657 0.04364 79 7D 0 0.00153 0.01362 -0.03809 0.10392 -0.02551 80 7D+1 -0.01484 -0.01352 -0.17935 0.16064 -0.05073 81 7D-1 0.00933 0.16318 -0.09276 -0.14370 -0.03689 82 7D+2 0.00378 0.05079 0.05479 0.00808 -0.04695 83 7D-2 0.03341 0.12413 0.06415 0.11263 -0.14501 84 8D 0 -0.00414 -0.01542 0.05587 -0.14021 0.03938 85 8D+1 0.01900 0.01726 0.25071 -0.23773 0.07001 86 8D-1 -0.01088 -0.22841 0.13241 0.21096 0.05768 87 8D+2 -0.00815 -0.06627 -0.08675 -0.00674 0.06370 88 8D-2 -0.03676 -0.17774 -0.08798 -0.16785 0.21133 89 5 Cu 1S -0.01431 -0.01287 -0.01894 -0.05565 0.02594 90 2S -0.06645 -0.03411 -0.05011 -0.13183 0.06901 91 3S 1.89577 -0.11297 -0.26783 -0.80633 -0.45416 92 4PX 0.01137 -0.01328 0.01020 -0.01052 -0.00093 93 4PY -0.02339 0.00073 0.00770 0.00651 0.01390 94 4PZ 0.02189 0.01166 0.00589 -0.01816 -0.01603 95 5PX 0.03571 0.31311 -0.20696 0.21114 -0.07534 96 5PY 0.31835 -0.10383 -0.29327 -0.16399 -0.05323 97 5PZ 0.09811 -0.22897 -0.11201 0.35527 0.15247 98 6PX -0.08402 0.64030 -0.40403 0.02375 -0.16682 99 6PY 0.87917 -0.40102 -0.84282 -0.38696 0.59553 100 6PZ 0.42476 -0.50078 -0.22440 -0.03655 0.29299 101 7D 0 -0.00034 0.05388 0.05639 0.01607 -0.06165 102 7D+1 -0.00602 -0.00956 0.14350 -0.00252 -0.06778 103 7D-1 0.04465 -0.08120 0.09576 0.04849 0.01626 104 7D+2 0.02138 0.04975 0.03250 0.04543 -0.06800 105 7D-2 0.03473 0.17007 0.02680 0.04364 -0.14193 106 8D 0 0.04277 -0.08015 -0.08931 -0.02358 0.10095 107 8D+1 0.03746 0.01379 -0.21699 0.01267 0.09960 108 8D-1 -0.05236 0.11751 -0.15069 -0.08949 -0.01487 109 8D+2 0.00478 -0.08013 -0.05251 -0.07625 0.11144 110 8D-2 -0.03788 -0.25899 -0.04588 -0.07476 0.22570 111 6 Cu 1S -0.01901 -0.00826 -0.00674 -0.01940 0.00043 112 2S -0.05199 -0.03807 -0.01628 -0.02442 -0.00309 113 3S -0.19514 -0.80503 -0.07592 0.87429 0.31303 114 4PX -0.00371 -0.00743 -0.00169 0.00253 -0.00720 115 4PY -0.00175 0.01002 0.00341 -0.00164 0.00819 116 4PZ 0.00653 -0.00062 -0.00184 -0.00249 0.00072 117 5PX 0.08155 0.08281 0.13758 -0.14764 0.05502 118 5PY 0.03327 -0.19682 0.04497 0.08492 -0.03276 119 5PZ -0.12213 -0.13282 0.01670 0.19868 0.07177 120 6PX -0.12645 -0.17728 0.26122 -0.09092 -0.06120 121 6PY 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-0.02358 24 2S 0.04350 -0.01540 0.04455 -0.08592 -0.06835 25 3S 0.25111 0.32413 -0.30168 1.23492 -0.06402 26 4PX 0.00842 -0.00312 0.00565 0.00028 -0.00571 27 4PY 0.00815 -0.00304 -0.00212 0.00263 -0.00308 28 4PZ -0.01009 -0.00402 -0.00189 -0.00202 0.00376 29 5PX -0.09283 0.00245 -0.07772 -0.09904 0.17903 30 5PY -0.11149 -0.08843 -0.05402 -0.12318 -0.00107 31 5PZ 0.12744 -0.05181 -0.07670 0.15049 -0.02387 32 6PX 0.10835 -0.06853 0.02667 -0.29120 0.01094 33 6PY -0.03685 -0.16786 -0.33111 0.43056 -0.37436 34 6PZ -0.12872 -0.31393 -0.33778 0.53578 -0.13171 35 7D 0 -0.01754 -0.00686 -0.08012 -0.00019 0.00773 36 7D+1 -0.11846 0.05028 -0.00045 -0.00125 0.01564 37 7D-1 -0.16995 -0.06138 0.06619 -0.08280 -0.10942 38 7D+2 0.03080 -0.05601 -0.01266 0.01533 -0.02751 39 7D-2 0.07483 0.00079 0.01284 -0.00626 0.00214 40 8D 0 0.02379 -0.00626 0.10465 0.00339 -0.01032 41 8D+1 0.17115 -0.06898 0.00553 0.00105 -0.02432 42 8D-1 0.24920 0.09262 -0.10468 0.13015 0.17960 43 8D+2 -0.04455 0.07363 0.01191 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-0.00934 0.00661 64 8D-1 -0.20841 -0.06645 0.03221 -0.00473 -0.03488 65 8D+2 0.05005 0.00091 0.03579 -0.07673 0.02545 66 8D-2 0.06649 -0.00585 -0.00732 0.00593 -0.03665 67 4 Cu 1S -0.00425 0.00302 0.04521 -0.00907 -0.03262 68 2S -0.01379 -0.00554 0.08874 -0.03104 -0.08517 69 3S -0.05116 -0.18535 -1.28028 0.12482 0.13687 70 4PX 0.00083 0.00124 0.00184 0.00498 0.00486 71 4PY -0.00700 -0.00766 -0.00354 0.00041 -0.00514 72 4PZ -0.00290 -0.00541 0.00152 -0.00384 -0.00209 73 5PX 0.00241 -0.13833 -0.15049 0.04475 -0.06126 74 5PY 0.08856 0.06734 0.18269 0.08429 0.01801 75 5PZ 0.01337 0.01854 0.00228 0.08679 0.15573 76 6PX -0.16161 -0.24459 -0.65872 0.44194 -0.30959 77 6PY -0.14804 -0.09207 -0.19716 0.33804 -0.37889 78 6PZ -0.06445 -0.06141 0.24340 0.04716 0.00723 79 7D 0 -0.01046 0.00880 -0.00907 -0.00258 -0.03195 80 7D+1 -0.08674 0.05425 -0.01367 0.04040 0.04086 81 7D-1 -0.14296 -0.05477 0.04222 -0.03032 -0.05682 82 7D+2 0.04728 -0.03028 0.00777 0.03399 -0.03571 83 7D-2 0.08425 0.07674 0.07929 -0.07711 -0.10602 84 8D 0 0.01694 -0.01069 0.01764 0.00230 0.03605 85 8D+1 0.12631 -0.08236 0.01823 -0.05905 -0.05803 86 8D-1 0.20862 0.08261 -0.06537 0.04561 0.08752 87 8D+2 -0.07001 0.02955 -0.01698 -0.03245 0.05827 88 8D-2 -0.12310 -0.10778 -0.12157 0.11500 0.17662 89 5 Cu 1S 0.00957 0.09454 -0.04760 0.02873 -0.06634 90 2S 0.02558 0.22549 -0.08811 0.04788 -0.17148 91 3S -0.08320 -0.73832 -0.60328 0.63945 2.71975 92 4PX -0.01284 0.00137 -0.01561 -0.00298 0.02921 93 4PY 0.00117 0.03994 0.02946 -0.02484 -0.05235 94 4PZ -0.00123 0.00633 -0.01163 0.02049 0.05443 95 5PX 0.22254 -0.19232 0.29577 0.27785 -0.19300 96 5PY 0.05178 -0.38809 -0.30192 0.24646 0.27906 97 5PZ -0.01531 -0.45374 -0.00748 -0.28538 -0.25691 98 6PX 0.45419 -0.09124 0.52513 -0.30215 0.34515 99 6PY 0.38346 0.31358 1.39860 -1.23302 1.23151 100 6PZ -0.05230 -0.21820 0.42740 -0.62129 0.27678 101 7D 0 -0.02731 -0.01346 -0.12538 -0.03879 -0.00267 102 7D+1 -0.13015 0.13249 0.00348 0.04873 0.02594 103 7D-1 -0.14234 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0.00997 0.00122 -0.00361 -0.00969 6 4PZ 0.00603 0.00009 0.00443 -0.00174 0.00073 7 5PX 0.02118 -0.12307 -0.03915 -0.05439 0.14339 8 5PY -0.04567 -0.18923 0.00805 0.08038 0.13046 9 5PZ -0.05131 -0.09910 0.02774 0.10721 0.02430 10 6PX -0.07843 -0.19475 0.07937 0.05591 0.01538 11 6PY 0.04335 0.51539 -0.01393 -0.01620 0.02313 12 6PZ -0.03694 -0.51391 -0.05299 0.04096 0.10507 13 7D 0 -0.16501 0.07860 -0.19307 -0.11126 -0.08506 14 7D+1 0.08159 -0.00711 0.08840 0.04337 0.02788 15 7D-1 -0.02196 -0.00383 -0.01396 0.00250 0.03010 16 7D+2 0.09997 0.07736 0.10822 -0.05192 -0.19820 17 7D-2 -0.06493 -0.03458 -0.04109 0.04724 0.09176 18 8D 0 0.23446 -0.11498 0.28080 0.16034 0.12487 19 8D+1 -0.11658 0.00767 -0.12903 -0.06771 -0.05132 20 8D-1 0.03507 0.00721 0.01622 -0.00753 -0.04538 21 8D+2 -0.14250 -0.11055 -0.15528 0.07842 0.29109 22 8D-2 0.09599 0.05186 0.06545 -0.07122 -0.14084 23 2 Cu 1S 0.01983 0.01310 0.00041 -0.02087 -0.00034 24 2S 0.03475 0.02345 0.00099 -0.04430 -0.00429 25 3S -0.40717 -0.31534 -0.00574 0.26759 -0.12298 26 4PX -0.00680 -0.00267 0.00032 -0.00438 -0.00164 27 4PY 0.00194 0.00376 -0.00619 0.00184 0.00103 28 4PZ -0.00539 0.00108 -0.00561 -0.00249 0.00192 29 5PX 0.01873 0.01431 0.00219 -0.03461 0.05071 30 5PY 0.05439 0.03590 -0.03665 0.00521 -0.02876 31 5PZ -0.07851 -0.05300 -0.03322 0.01509 -0.04306 32 6PX 0.18410 0.10938 -0.00201 -0.04504 0.02130 33 6PY -0.06147 -0.49490 0.07019 0.07311 0.17805 34 6PZ 0.03045 -0.46241 0.06331 0.16592 0.24302 35 7D 0 -0.15630 0.10492 -0.20722 -0.10351 -0.10786 36 7D+1 0.09000 0.00478 0.01759 0.06141 0.03326 37 7D-1 -0.00765 0.00424 -0.01394 -0.10395 -0.01048 38 7D+2 0.13276 0.16001 -0.12834 0.18058 -0.04634 39 7D-2 -0.05303 -0.05455 0.01636 -0.04395 0.01824 40 8D 0 0.21963 -0.15629 0.30285 0.15220 0.16438 41 8D+1 -0.12945 -0.00272 -0.01755 -0.08880 -0.05283 42 8D-1 0.00448 -0.00615 0.01995 0.17502 0.01466 43 8D+2 -0.18392 -0.22948 0.18701 -0.26521 0.06884 44 8D-2 0.07588 0.08112 -0.01508 0.06198 -0.02838 45 3 Cu 1S 0.00032 -0.00074 -0.00004 -0.00616 -0.01173 46 2S -0.00296 -0.00266 -0.00006 -0.00768 -0.01707 47 3S -0.09079 0.05984 0.00091 0.19072 0.26901 48 4PX 0.00749 0.00338 -0.00020 0.00582 -0.00051 49 4PY -0.00106 0.00694 -0.00005 0.00196 0.00565 50 4PZ -0.00310 0.00545 0.00005 -0.00332 0.00259 51 5PX 0.06082 0.02302 -0.00171 0.05661 0.03416 52 5PY 0.01552 0.06157 -0.00100 -0.02499 -0.02279 53 5PZ -0.06768 0.04627 0.00035 0.01996 0.06069 54 6PX 0.11030 0.09438 0.00471 -0.21295 -0.00554 55 6PY 0.02095 0.17685 0.00096 -0.09391 -0.24203 56 6PZ -0.03395 0.17416 -0.00145 0.03372 -0.19947 57 7D 0 -0.17377 0.13234 0.00377 -0.11686 0.15540 58 7D+1 0.08129 -0.03300 -0.00148 0.04779 -0.07142 59 7D-1 -0.02666 0.00467 0.00170 -0.05578 0.00821 60 7D+2 0.12458 0.17729 -0.00622 0.18492 0.10594 61 7D-2 -0.02838 -0.06776 0.00074 -0.01734 -0.08112 62 8D 0 0.23896 -0.18094 -0.00548 0.16968 -0.22246 63 8D+1 -0.11182 0.04849 0.00180 -0.06009 0.11717 64 8D-1 0.03668 -0.00651 -0.00284 0.09440 -0.01060 65 8D+2 -0.17089 -0.24507 0.00901 -0.27292 -0.15198 66 8D-2 0.03901 0.09424 -0.00072 0.01346 0.13188 67 4 Cu 1S -0.00895 0.02094 -0.00041 0.00600 -0.02771 68 2S -0.00813 0.03522 -0.00087 0.01001 -0.05444 69 3S 0.27683 -0.52045 0.00733 -0.13936 0.41721 70 4PX 0.00153 0.00284 0.00664 0.00249 0.00053 71 4PY 0.00074 0.00248 0.00494 -0.00076 0.00184 72 4PZ 0.00840 -0.00525 0.00092 0.00271 -0.00336 73 5PX 0.06828 -0.07306 0.04229 -0.05613 0.01100 74 5PY -0.06369 0.09486 0.03036 -0.01813 -0.07033 75 5PZ -0.01397 -0.00676 0.00542 0.04671 -0.02139 76 6PX -0.11460 -0.56340 -0.07530 0.10692 0.27505 77 6PY -0.06178 -0.35386 -0.05808 0.09099 0.05760 78 6PZ -0.19402 0.12653 -0.01116 0.04111 -0.02851 79 7D 0 -0.18051 0.15149 0.01872 -0.12056 0.16580 80 7D+1 0.07302 -0.01163 0.07165 0.02764 -0.06716 81 7D-1 0.00210 0.00642 0.01807 0.00125 -0.00175 82 7D+2 0.11577 0.14947 0.22196 -0.07151 -0.08694 83 7D-2 -0.01582 -0.03930 -0.07814 0.06319 -0.06066 84 8D 0 0.25549 -0.21229 -0.02966 0.17413 -0.24720 85 8D+1 -0.10021 0.01574 -0.11297 -0.03956 0.09896 86 8D-1 -0.00440 -0.00684 -0.03313 -0.00585 0.00688 87 8D+2 -0.16714 -0.21989 -0.31908 0.10483 0.13672 88 8D-2 0.02193 0.05533 0.11426 -0.10240 0.10541 89 5 Cu 1S 0.00833 0.01360 -0.00013 -0.02451 -0.04759 90 2S 0.02246 0.03521 -0.00028 -0.05407 -0.10102 91 3S -0.32382 -0.49853 0.00354 0.55587 1.18034 92 4PX -0.00437 -0.00275 -0.00014 0.00792 0.00716 93 4PY 0.00733 0.01391 -0.00012 -0.00832 -0.01332 94 4PZ -0.00590 -0.00449 0.00007 0.00540 0.01353 95 5PX -0.19819 -0.10668 -0.00440 0.21296 -0.00096 96 5PY -0.04383 -0.22940 -0.00011 0.08527 0.18614 97 5PZ 0.15425 -0.17356 0.00228 -0.07337 0.23428 98 6PX 0.09621 0.32445 -0.00211 -0.00140 -0.12791 99 6PY 0.03183 1.07429 0.00065 -0.14995 -0.31669 100 6PZ 0.01846 0.41143 0.00198 -0.12660 -0.14692 101 7D 0 -0.12183 0.07141 -0.00358 0.13826 -0.17620 102 7D+1 0.05577 0.00292 0.00092 -0.04096 0.09748 103 7D-1 -0.00005 -0.00548 -0.00215 0.07436 0.00811 104 7D+2 0.08781 0.08488 0.00667 -0.20809 -0.12116 105 7D-2 -0.03355 -0.03661 -0.00050 0.01948 0.11815 106 8D 0 0.18181 -0.10725 0.00532 -0.21037 0.26584 107 8D+1 -0.08875 -0.02347 -0.00099 0.06094 -0.14202 108 8D-1 -0.00752 0.02951 0.00345 -0.13323 -0.05182 109 8D+2 -0.12483 -0.11085 -0.01019 0.31131 0.16498 110 8D-2 0.06676 0.06096 0.00045 -0.03144 -0.20601 111 6 Cu 1S -0.00695 0.02928 -0.00008 -0.00956 -0.01644 112 2S -0.00956 0.04999 0.00017 -0.01927 -0.02397 113 3S 0.46350 -0.27388 0.00804 -0.19939 0.19729 114 4PX -0.00350 -0.00669 0.00639 0.00146 0.00365 115 4PY -0.00328 -0.00181 0.00464 0.00117 -0.00094 116 4PZ -0.00663 0.00313 0.00083 0.00433 -0.00702 117 5PX -0.02497 0.08156 0.04056 -0.07124 -0.12920 118 5PY 0.07610 -0.05746 0.03361 -0.08146 0.06066 119 5PZ 0.09071 -0.04002 0.00669 -0.04843 -0.02152 120 6PX -0.10250 -0.08985 -0.07723 0.04040 0.03852 121 6PY -0.04208 -0.54943 -0.05837 0.20684 0.19959 122 6PZ 0.05443 0.41001 -0.00832 -0.23894 -0.15095 123 7D 0 -0.09726 0.07420 -0.01273 0.12864 -0.18735 124 7D+1 0.07946 0.00244 -0.05053 -0.05467 0.08445 125 7D-1 -0.02871 0.01578 -0.00223 0.02673 -0.04202 126 7D+2 0.11650 0.16808 -0.22923 0.04355 0.03151 127 7D-2 -0.03626 -0.05535 0.07619 -0.04442 0.03915 128 8D 0 0.13737 -0.10584 0.01999 -0.18898 0.27020 129 8D+1 -0.11469 0.00138 0.07928 0.07970 -0.12737 130 8D-1 0.04639 -0.02454 0.00759 -0.04289 0.06373 131 8D+2 -0.16611 -0.24338 0.33216 -0.05848 -0.04722 132 8D-2 0.05357 0.07864 -0.11155 0.07119 -0.07018 133 7 Cu 1S -0.00226 -0.01473 -0.00005 0.01256 0.02217 134 2S -0.00063 -0.01992 -0.00025 0.02120 0.03851 135 3S 0.09992 0.52085 -0.00241 -0.31771 -0.56795 136 4PX 0.00357 -0.00003 -0.00676 0.00176 0.00068 137 4PY -0.00218 -0.00911 0.00128 -0.00163 -0.00277 138 4PZ -0.00297 0.00297 0.00462 0.00107 0.00345 139 5PX 0.04259 0.07789 -0.04208 -0.08903 -0.04442 140 5PY 0.01566 0.00578 0.00715 -0.04339 -0.09660 141 5PZ 0.00439 0.10610 0.02752 0.00290 -0.07276 142 6PX -0.18654 0.03094 0.07753 0.03982 -0.07683 143 6PY 0.07890 0.33774 -0.01409 -0.08729 -0.13462 144 6PZ 0.07725 -0.19126 -0.05326 0.00455 0.08808 145 7D 0 -0.14339 0.13999 0.19198 0.11009 0.01844 146 7D+1 0.06398 0.00511 -0.08997 -0.07322 -0.06549 147 7D-1 -0.00749 0.01790 -0.00197 0.01914 0.01262 148 7D+2 0.10658 0.18622 -0.09980 0.03859 0.18729 149 7D-2 -0.02891 -0.05349 0.06208 -0.01791 -0.05790 150 8D 0 0.20454 -0.19984 -0.27774 -0.15743 -0.01633 151 8D+1 -0.08940 -0.01266 0.13098 0.11612 0.11613 152 8D-1 0.01209 -0.02615 0.00960 -0.03128 -0.02274 153 8D+2 -0.15325 -0.26019 0.14103 -0.05667 -0.27871 154 8D-2 0.03802 0.07423 -0.09921 0.02620 0.08337 155 8 Cu 1S 0.00619 0.02238 -0.00007 0.00077 -0.00578 156 2S 0.00420 0.04025 -0.00036 0.00728 -0.01286 157 3S -0.32621 -0.07864 -0.00648 0.15514 -0.34342 158 4PX 0.00912 0.00289 0.00036 -0.00896 -0.00041 159 4PY 0.00057 -0.00601 -0.00588 0.00153 0.00349 160 4PZ 0.00531 -0.00502 -0.00538 -0.00242 0.00171 161 5PX -0.09746 -0.03128 0.00038 0.02840 -0.06958 162 5PY -0.04443 0.01589 -0.03900 0.04887 -0.10382 163 5PZ 0.01384 0.05466 -0.03356 -0.04728 -0.12462 164 6PX 0.05650 0.26019 -0.00560 0.01519 -0.19489 165 6PY -0.03294 -0.62465 0.07296 0.01992 0.30730 166 6PZ 0.10802 0.00484 0.06208 0.03971 0.01162 167 7D 0 -0.13583 0.14436 0.20224 0.11499 0.04831 168 7D+1 0.05461 -0.02309 -0.03679 -0.04757 -0.02024 169 7D-1 -0.01817 0.01327 0.01465 0.05195 0.00993 170 7D+2 0.06983 0.14567 0.12710 -0.21508 0.01279 171 7D-2 -0.03444 -0.04566 -0.03603 0.04281 -0.01003 172 8D 0 0.19201 -0.20661 -0.29596 -0.16657 -0.06637 173 8D+1 -0.07811 0.03734 0.04870 0.06383 0.02336 174 8D-1 0.02505 -0.02070 -0.02123 -0.08864 -0.01550 175 8D+2 -0.09576 -0.21081 -0.18553 0.31374 -0.01882 176 8D-2 0.05123 0.06777 0.04700 -0.05944 0.01267 177 9 C 1S 0.00318 0.01706 -0.00001 -0.00542 -0.01569 178 2S -0.08230 -0.06640 0.00078 0.12135 0.27292 179 3S 0.08269 0.64425 -0.00261 -0.24733 -0.71706 180 4PX 0.01591 0.00102 0.00031 -0.00335 0.00068 181 4PY -0.02180 -0.01942 0.00070 0.01298 0.02242 182 4PZ 0.00600 -0.00999 0.00008 -0.00024 0.01065 183 5PX 0.21913 -0.01047 0.00404 -0.18853 0.16269 184 5PY 0.02449 -0.02888 0.00036 -0.04838 -0.14431 185 5PZ -0.17824 -0.04105 -0.00122 0.17974 0.03079 186 10 O 1S 0.00005 0.01393 -0.00004 -0.00216 -0.00324 187 2S -0.00398 -0.03685 0.00001 0.01741 0.01256 188 3S -0.00585 -0.14831 0.00096 0.01053 0.05745 189 4PX 0.20035 0.01290 0.00142 -0.11494 0.13866 190 4PY -0.00642 0.33291 -0.00001 -0.04715 -0.16834 191 4PZ -0.16716 0.00463 -0.00015 0.14252 0.02240 192 5PX -0.34774 -0.03028 -0.00340 0.22251 -0.23735 193 5PY 0.00560 -0.65427 0.00091 0.09156 0.32432 194 5PZ 0.28333 -0.02744 0.00123 -0.25107 -0.02623 156 157 158 159 160 V V V V V EIGENVALUES -- 0.85007 0.85142 0.85532 0.86771 0.87549 1 1 Cu 1S 0.01055 -0.12901 -0.00004 0.11455 0.03455 2 2S 0.01434 -0.17832 -0.00063 0.19207 0.05366 3 3S -0.28577 3.22832 -0.02797 -1.38656 -0.61685 4 4PX -0.00210 0.00708 0.01052 -0.00812 -0.01385 5 4PY -0.00008 0.00154 -0.00201 0.01070 0.00049 6 4PZ 0.00020 0.00969 -0.00721 -0.01184 0.00477 7 5PX -0.11830 -0.41196 -0.03563 0.34300 0.29070 8 5PY 0.06754 -0.40687 0.01331 0.06928 0.00068 9 5PZ 0.13975 -0.44937 0.02468 0.37360 0.01664 10 6PX -0.32043 -0.17474 -0.07101 0.13232 -0.02026 11 6PY 0.09348 -0.46323 0.02105 -0.01350 -0.02554 12 6PZ 0.24228 -0.06848 0.04633 0.17623 0.15123 13 7D 0 0.06448 -0.01404 0.01109 -0.09278 -0.00927 14 7D+1 -0.01301 0.01057 0.02417 -0.10955 0.05091 15 7D-1 0.10183 0.26666 0.17426 0.03192 0.04911 16 7D+2 -0.09625 0.04064 -0.09431 -0.03711 -0.00389 17 7D-2 -0.15565 0.15762 -0.24363 0.02179 -0.09581 18 8D 0 -0.11657 0.02111 -0.01031 0.17302 0.01651 19 8D+1 0.02202 -0.01534 -0.04829 0.19801 -0.09551 20 8D-1 -0.19245 -0.48009 -0.31544 -0.07835 -0.09084 21 8D+2 0.17873 -0.08086 0.16593 0.06400 0.00594 22 8D-2 0.29217 -0.27856 0.44420 -0.05475 0.17132 23 2 Cu 1S -0.06032 0.01373 -0.00362 0.00064 0.00278 24 2S -0.07472 0.01190 -0.00490 -0.01609 0.00290 25 3S 2.13258 -0.64628 0.10338 -0.08819 -0.09327 26 4PX 0.01496 -0.00631 0.00024 -0.01127 0.00242 27 4PY 0.00873 0.00609 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-0.36029 0.02590 2.03661 -0.37642 48 4PX -0.01332 0.00748 -0.00029 0.00078 -0.00179 49 4PY 0.00179 0.01152 0.00010 0.00342 0.00507 50 4PZ 0.00805 0.00901 0.00007 0.00360 0.00439 51 5PX -0.05635 -0.02565 -0.00587 0.11594 0.00569 52 5PY -0.00835 0.08458 -0.00219 -0.40000 -0.08359 53 5PZ 0.05359 -0.02530 0.00929 0.16300 -0.17072 54 6PX -0.17921 0.01972 -0.01009 0.06293 -0.01027 55 6PY 0.00943 0.13901 -0.00038 -0.32329 -0.03368 56 6PZ 0.11820 0.04200 0.00958 0.07198 -0.11742 57 7D 0 -0.06249 -0.03970 -0.00314 0.07707 0.02635 58 7D+1 0.02778 0.02262 0.00160 0.08715 -0.03565 59 7D-1 -0.02403 0.01074 -0.00197 -0.18114 0.03726 60 7D+2 0.04881 -0.05577 0.00259 -0.02907 0.02749 61 7D-2 0.00703 0.03327 0.00118 -0.11274 0.01093 62 8D 0 0.11893 0.07744 0.00603 -0.14311 -0.05082 63 8D+1 -0.05409 -0.03533 -0.00307 -0.15719 0.06452 64 8D-1 0.03966 -0.01637 0.00343 0.32613 -0.06814 65 8D+2 -0.08998 0.10645 -0.00480 0.04848 -0.05178 66 8D-2 -0.00602 -0.05865 -0.00188 0.20403 -0.02112 67 4 Cu 1S 0.05698 0.02990 0.00417 -0.03417 -0.05060 68 2S 0.07014 0.03424 0.00586 -0.06947 -0.07468 69 3S -2.03027 -1.12039 -0.12032 0.70670 1.16870 70 4PX 0.00323 0.01303 -0.01456 -0.00126 -0.00096 71 4PY -0.01246 0.00064 -0.01147 0.00341 0.00410 72 4PZ -0.01144 -0.00493 -0.00277 -0.01169 0.00303 73 5PX -0.09380 -0.45659 0.10619 0.18521 0.23374 74 5PY 0.51794 0.01312 0.11035 -0.14312 -0.09630 75 5PZ 0.19582 0.01431 0.03115 0.22681 -0.13655 76 6PX -0.05667 -0.08017 -0.06296 0.16295 -0.01295 77 6PY 0.24368 0.13547 -0.03130 -0.00619 -0.17127 78 6PZ 0.00774 -0.06891 -0.00162 0.09894 -0.08205 79 7D 0 -0.06095 -0.02348 0.02289 0.03492 -0.06612 80 7D+1 -0.11722 0.04253 0.08597 -0.03134 -0.25014 81 7D-1 0.07660 0.12224 0.07090 0.03452 -0.08850 82 7D+2 -0.01791 0.06241 -0.03531 -0.08357 0.07295 83 7D-2 0.04992 -0.01604 -0.00028 -0.15509 0.02769 84 8D 0 0.11754 0.04811 -0.04208 -0.06942 0.12476 85 8D+1 0.21340 -0.07728 -0.15887 0.05673 0.45712 86 8D-1 -0.14424 -0.22190 -0.12992 -0.06286 0.16262 87 8D+2 0.04063 -0.12407 0.05615 0.15853 -0.12093 88 8D-2 -0.09124 0.03392 0.00325 0.29179 -0.05412 89 5 Cu 1S -0.00821 0.02745 -0.00325 0.07327 0.01469 90 2S -0.01443 0.04451 -0.00559 0.19364 0.00826 91 3S 0.19159 -0.71289 0.08814 -1.44986 -0.78919 92 4PX -0.02636 0.01011 -0.00063 -0.00447 -0.00198 93 4PY 0.00151 0.02701 -0.00036 0.00392 0.00251 94 4PZ 0.01864 0.01173 0.00114 -0.00840 -0.00188 95 5PX 0.61835 -0.23596 0.02933 -0.33481 -0.01637 96 5PY -0.06338 -0.51175 -0.00794 0.80677 0.10055 97 5PZ -0.39508 -0.34325 -0.01487 -0.57729 0.06866 98 6PX 0.53003 -0.29523 0.01720 0.13408 0.04083 99 6PY -0.05166 -0.75820 0.00560 -0.16691 0.03763 100 6PZ -0.34583 -0.35922 -0.01752 0.24256 0.08989 101 7D 0 -0.06419 -0.04044 -0.00306 0.02853 0.03281 102 7D+1 0.02884 0.00943 0.00023 -0.00550 -0.00358 103 7D-1 -0.00034 -0.00916 0.00094 0.05424 -0.02302 104 7D+2 0.03975 -0.06037 0.00183 0.04390 -0.00078 105 7D-2 -0.01666 0.01820 -0.00012 0.02624 -0.04435 106 8D 0 0.12998 0.07740 0.00678 -0.08869 -0.07468 107 8D+1 -0.05596 -0.02717 0.00051 -0.04660 -0.00158 108 8D-1 0.00036 0.02828 -0.00353 -0.00339 0.05860 109 8D+2 -0.08286 0.12371 -0.00445 -0.05851 0.00252 110 8D-2 0.02820 -0.03241 -0.00105 0.00489 0.09092 111 6 Cu 1S 0.11959 0.07418 0.00468 0.02720 -0.03685 112 2S 0.16829 0.10677 0.00560 0.07906 -0.04039 113 3S -2.85819 -1.63256 -0.15659 1.03315 1.32333 114 4PX -0.00742 -0.00242 -0.01065 0.00556 0.01426 115 4PY 0.00942 0.00670 -0.00699 0.00181 0.00437 116 4PZ 0.00032 -0.00045 -0.00124 -0.01569 -0.00378 117 5PX 0.29895 0.32531 0.03926 -0.16086 -0.32874 118 5PY -0.51835 -0.22300 -0.00772 -0.04737 0.07672 119 5PZ -0.31759 -0.11922 -0.01796 0.17097 0.13955 120 6PX 0.00951 0.41614 0.06165 -0.11741 -0.01394 121 6PY -0.33299 0.15827 0.02878 0.10430 0.17938 122 6PZ -0.27702 -0.10922 -0.00942 -0.00289 0.09373 123 7D 0 0.07979 -0.01048 -0.05942 0.07577 -0.04116 124 7D+1 0.22779 -0.02190 -0.22451 -0.03609 -0.09562 125 7D-1 -0.13195 -0.24432 -0.18496 0.04783 -0.05427 126 7D+2 -0.09334 0.06827 0.06600 0.01520 -0.01515 127 7D-2 0.02806 0.00373 0.01713 0.12643 -0.01982 128 8D 0 -0.15202 0.01852 0.10792 -0.13459 0.07289 129 8D+1 -0.41290 0.05096 0.40978 0.07334 0.17174 130 8D-1 0.22985 0.44590 0.33532 -0.10399 0.10048 131 8D+2 0.17051 -0.12467 -0.10801 -0.02661 0.02783 132 8D-2 -0.04586 -0.00448 -0.03474 -0.23314 0.03631 133 7 Cu 1S 0.00593 -0.05887 0.00038 0.07854 0.03737 134 2S 0.00720 -0.06842 0.00053 0.10452 0.05343 135 3S -0.20439 2.21632 -0.01214 -1.84385 -0.90804 136 4PX -0.00965 -0.00972 0.01490 0.00359 0.00153 137 4PY 0.00289 -0.01352 -0.00250 0.01574 -0.00178 138 4PZ 0.00799 -0.00930 -0.01015 0.00081 0.00517 139 5PX 0.35513 0.34371 -0.10363 -0.23374 -0.24215 140 5PY -0.09404 0.23541 0.01414 -0.42340 -0.00987 141 5PZ -0.29516 0.36995 0.06947 -0.16119 -0.10232 142 6PX 0.13422 0.15434 0.07022 -0.19655 -0.03267 143 6PY -0.03883 -0.03146 -0.01451 -0.28033 -0.02673 144 6PZ -0.10690 0.19571 -0.04535 -0.10009 -0.16248 145 7D 0 0.08221 0.02725 -0.00568 0.01341 0.01154 146 7D+1 -0.04855 0.02691 -0.00938 0.09073 0.01409 147 7D-1 -0.03532 -0.14435 -0.06622 -0.08442 0.08540 148 7D+2 -0.01873 -0.04789 0.03562 -0.03275 -0.05823 149 7D-2 0.09114 -0.07902 0.09283 -0.01635 -0.24254 150 8D 0 -0.15996 -0.04723 0.00273 -0.02539 -0.01103 151 8D+1 0.09253 -0.04784 0.02077 -0.17700 -0.03194 152 8D-1 0.06001 0.26699 0.12010 0.15383 -0.15482 153 8D+2 0.04109 0.09381 -0.06070 0.06370 0.10021 154 8D-2 -0.16396 0.14534 -0.17083 0.02504 0.44285 155 8 Cu 1S -0.12878 0.05049 -0.00557 0.05416 0.00761 156 2S -0.18244 0.07386 -0.00819 0.11417 0.01947 157 3S 2.98342 -1.03794 0.11414 0.28487 0.16055 158 4PX -0.00519 0.00014 -0.00046 -0.01235 -0.00073 159 4PY -0.00787 0.00431 0.00886 0.00922 -0.00624 160 4PZ 0.00855 -0.00194 0.00915 -0.00255 -0.00642 161 5PX 0.52287 -0.16004 0.01939 0.06456 0.04856 162 5PY 0.39032 -0.03806 -0.00087 -0.24557 -0.01985 163 5PZ -0.28361 0.24221 -0.03450 -0.02187 0.01450 164 6PX 0.32064 -0.14390 0.00919 0.02887 0.08050 165 6PY 0.27137 0.32644 -0.04094 -0.02256 -0.22394 166 6PZ -0.01789 0.31917 -0.05536 -0.05237 -0.12381 167 7D 0 -0.06333 0.05904 0.05327 -0.07956 0.01697 168 7D+1 -0.24341 -0.05618 0.19819 0.04955 0.07117 169 7D-1 0.09200 -0.05281 0.01385 0.12464 -0.02157 170 7D+2 0.11270 -0.04525 0.02436 0.04525 -0.00762 171 7D-2 0.07944 -0.22103 0.22408 -0.01878 0.10654 172 8D 0 0.11180 -0.10236 -0.10723 0.15336 -0.02517 173 8D+1 0.44255 0.11062 -0.35757 -0.08256 -0.13199 174 8D-1 -0.16900 0.09740 -0.02605 -0.23587 0.04103 175 8D+2 -0.19485 0.07970 -0.05008 -0.08736 0.01701 176 8D-2 -0.13692 0.40766 -0.40419 0.01880 -0.19837 177 9 C 1S -0.00050 0.00206 -0.00038 0.03001 0.00081 178 2S 0.03957 -0.17548 0.02273 -1.05161 -0.13060 179 3S -0.07241 0.17860 -0.04226 2.11432 0.35665 180 4PX 0.01258 -0.00670 0.00094 0.01893 -0.00950 181 4PY 0.00086 0.01199 0.00047 -0.12327 -0.00569 182 4PZ -0.00576 -0.00798 0.00043 0.03017 -0.03206 183 5PX -0.11352 -0.00474 -0.00684 -0.18984 -0.02528 184 5PY 0.00954 0.15169 -0.00386 0.31080 0.03469 185 5PZ 0.09223 0.02120 0.01457 -0.38578 -0.01298 186 10 O 1S -0.00057 -0.00296 0.00005 -0.00099 -0.00036 187 2S 0.00453 -0.00589 0.00009 0.01604 0.01022 188 3S 0.01097 0.05205 0.00442 -0.25234 -0.05114 189 4PX -0.00812 -0.04040 -0.00705 0.05466 0.00663 190 4PY 0.00070 -0.05432 0.00080 0.02623 0.01167 191 4PZ 0.01832 -0.01049 0.00659 0.07718 0.02479 192 5PX 0.02993 0.07902 0.01252 -0.08116 -0.01008 193 5PY 0.00059 0.13956 -0.00114 -0.12580 -0.05042 194 5PZ -0.04105 0.03827 -0.01202 -0.10822 -0.04391 161 162 163 164 165 V V V V V EIGENVALUES -- 0.87574 0.87731 0.88421 0.88435 0.88643 1 1 Cu 1S 0.10828 0.05632 0.02063 -0.06746 -0.04473 2 2S 0.16668 0.07824 0.02365 -0.10258 -0.12138 3 3S -1.98554 -1.33462 -0.80246 1.64926 -1.15335 4 4PX -0.00653 0.00166 0.00680 -0.00058 -0.00012 5 4PY -0.00510 -0.00555 -0.00888 0.01486 -0.01737 6 4PZ -0.01034 -0.00892 -0.00121 -0.00904 0.00431 7 5PX 0.42185 -0.12128 0.06930 -0.15351 0.03888 8 5PY 0.10174 0.18423 0.13171 -0.23517 0.31751 9 5PZ 0.39280 0.47471 0.06717 -0.15904 -0.03012 10 6PX 0.30306 -0.11286 0.10263 -0.10183 0.10669 11 6PY -0.12258 0.07587 0.11068 -0.25506 0.22739 12 6PZ 0.21598 0.28395 0.00436 -0.07749 -0.02908 13 7D 0 0.02993 0.08911 -0.05486 0.11816 -0.00426 14 7D+1 0.08398 -0.01797 -0.09604 0.27289 0.00390 15 7D-1 -0.05422 0.00194 0.00439 -0.03882 -0.09654 16 7D+2 0.05629 -0.05038 0.00281 -0.01036 -0.03224 17 7D-2 0.01346 -0.02941 -0.01286 0.00378 -0.04013 18 8D 0 -0.05170 -0.17586 0.10240 -0.20789 0.00779 19 8D+1 -0.16331 0.03476 0.17630 -0.50393 -0.00205 20 8D-1 0.09312 -0.01302 -0.00428 0.07265 0.18451 21 8D+2 -0.10775 0.09925 -0.01456 0.03213 0.05779 22 8D-2 -0.03191 0.05420 0.02298 -0.01326 0.08079 23 2 Cu 1S -0.02410 -0.15799 -0.00416 0.00465 0.00563 24 2S -0.03850 -0.22717 -0.01469 -0.01002 0.02289 25 3S 0.48442 3.76722 -0.20129 -0.55059 0.05803 26 4PX 0.00789 0.00619 0.00311 0.00608 -0.00490 27 4PY -0.00635 0.01150 -0.01582 -0.00491 0.00503 28 4PZ 0.00085 -0.01106 0.00065 0.02057 -0.00540 29 5PX -0.20861 -0.59671 -0.00968 -0.00549 0.06608 30 5PY 0.29789 -0.45095 0.21728 0.03967 -0.10229 31 5PZ 0.18470 0.41249 0.04733 -0.32105 0.10126 32 6PX -0.08611 -0.30320 0.04439 0.05940 0.01128 33 6PY 0.23241 -0.35309 -0.02817 -0.00566 -0.12233 34 6PZ 0.15177 0.23725 0.06534 -0.03019 0.05292 35 7D 0 -0.07369 -0.09488 -0.03898 0.04177 -0.01091 36 7D+1 0.02839 -0.15400 -0.07055 -0.04587 0.04250 37 7D-1 0.02515 0.15019 -0.00581 -0.02936 0.04945 38 7D+2 -0.06615 0.15212 -0.00452 -0.00287 0.04163 39 7D-2 0.04403 0.14524 0.04756 0.04140 0.08764 40 8D 0 0.14034 0.16680 0.07589 -0.07437 0.01935 41 8D+1 -0.05889 0.28386 0.12781 0.08515 -0.08164 42 8D-1 -0.04218 -0.27549 0.01026 0.05795 -0.10102 43 8D+2 0.12965 -0.26853 0.00306 -0.00198 -0.07894 44 8D-2 -0.09126 -0.26525 -0.08712 -0.07515 -0.15946 45 3 Cu 1S 0.07683 0.01279 -0.01826 0.02082 -0.07326 46 2S 0.13652 0.02339 -0.03467 0.03876 -0.14031 47 3S -1.05146 -0.14430 0.17055 -0.22072 0.60255 48 4PX -0.00064 0.02244 -0.00145 -0.00592 0.00464 49 4PY 0.01496 0.00404 0.00392 -0.00689 0.00481 50 4PZ 0.01046 -0.00906 0.00618 -0.00488 0.00950 51 5PX -0.09349 -0.54993 -0.03604 0.00841 -0.02140 52 5PY -0.25453 -0.09665 -0.05147 0.07854 -0.16471 53 5PZ -0.43552 0.17195 -0.00371 0.02876 -0.07210 54 6PX -0.08340 -0.29113 0.12562 0.10952 0.08375 55 6PY -0.10497 -0.03500 -0.08242 0.14271 0.03730 56 6PZ -0.31053 0.08808 -0.08280 0.00195 0.21337 57 7D 0 0.05988 -0.08430 0.12351 -0.11900 -0.00185 58 7D+1 -0.09407 0.02565 0.03470 -0.31736 -0.05719 59 7D-1 0.09979 0.01064 -0.17199 -0.17063 -0.10140 60 7D+2 0.09891 0.10858 0.07883 -0.03310 -0.02661 61 7D-2 0.02949 -0.04119 0.30517 0.01892 -0.13638 62 8D 0 -0.11589 0.15601 -0.21084 0.21671 0.00017 63 8D+1 0.16902 -0.05182 -0.07182 0.58580 0.10282 64 8D-1 -0.18337 -0.02397 0.31936 0.31579 0.18774 65 8D+2 -0.18606 -0.20210 -0.14908 0.04387 0.04755 66 8D-2 -0.05595 0.08100 -0.56380 -0.02846 0.25099 67 4 Cu 1S -0.12244 0.08897 -0.00186 0.00711 0.00208 68 2S -0.18117 0.12685 0.01951 0.00153 0.02434 69 3S 2.82119 -2.14154 0.62330 -0.34456 0.19406 70 4PX -0.00928 0.00153 -0.00776 0.01469 -0.00276 71 4PY 0.00428 -0.01251 0.01724 0.00349 0.00528 72 4PZ 0.00747 0.00285 -0.01518 0.00674 -0.00611 73 5PX 0.47541 -0.03895 0.13846 -0.27693 0.06680 74 5PY -0.28445 0.55977 -0.24825 -0.04856 -0.11395 75 5PZ -0.36504 0.16830 0.12157 -0.06459 0.05882 76 6PX 0.35905 0.04655 0.03867 -0.06909 0.07730 77 6PY -0.10491 0.41663 -0.01666 0.02602 -0.15041 78 6PZ -0.15012 0.09581 -0.05323 -0.02693 0.15077 79 7D 0 0.00693 0.02074 0.07220 -0.00825 0.01956 80 7D+1 0.01446 0.17797 0.03816 0.05360 -0.02590 81 7D-1 0.26693 -0.08758 -0.01023 -0.01152 0.16395 82 7D+2 -0.06967 -0.14939 0.01033 0.01875 0.02817 83 7D-2 0.04146 0.00849 0.06847 -0.04230 0.07828 84 8D 0 -0.00458 -0.04474 -0.12406 0.01287 -0.03478 85 8D+1 -0.03598 -0.32857 -0.07554 -0.09688 0.04555 86 8D-1 -0.48809 0.15276 0.02028 0.02151 -0.30403 87 8D+2 0.13034 0.28300 -0.01976 -0.03590 -0.05599 88 8D-2 -0.07406 -0.01455 -0.13062 0.08108 -0.15268 89 5 Cu 1S 0.04354 0.01161 -0.01371 0.01538 -0.07591 90 2S 0.02674 0.01336 -0.00898 0.00930 -0.07557 91 3S -2.31085 -0.52629 0.76602 -0.84550 3.67413 92 4PX -0.00507 0.00358 -0.00268 -0.00598 0.00635 93 4PY 0.00737 0.00162 0.00280 -0.00544 -0.00156 94 4PZ -0.00596 -0.00493 0.00653 -0.00408 0.01153 95 5PX 0.00970 0.29250 -0.02383 -0.11320 0.19026 96 5PY 0.31057 0.11525 -0.02835 -0.00520 -0.42706 97 5PZ 0.15891 -0.11590 0.15090 -0.11102 0.36915 98 6PX 0.14681 0.18626 -0.20936 -0.15304 -0.20386 99 6PY 0.12486 0.11280 0.16334 -0.29620 0.23609 100 6PZ 0.26423 0.04710 0.13842 -0.03343 -0.27446 101 7D 0 0.07923 -0.05662 -0.04744 0.03713 -0.06873 102 7D+1 -0.01069 -0.00832 -0.04607 0.12165 -0.17864 103 7D-1 -0.08349 -0.10697 0.04930 0.02540 0.08327 104 7D+2 0.01827 0.10450 -0.00225 -0.00351 0.02935 105 7D-2 -0.11690 0.04239 -0.08122 0.01610 -0.03875 106 8D 0 -0.18348 0.11863 0.07743 -0.07186 0.15871 107 8D+1 -0.00760 -0.00543 0.10620 -0.24559 0.39603 108 8D-1 0.20221 0.21006 -0.11997 -0.02895 -0.26369 109 8D+2 -0.03424 -0.21348 0.00130 0.03435 -0.08674 110 8D-2 0.24539 -0.06017 0.14903 -0.02497 0.01476 111 6 Cu 1S -0.08654 0.08216 -0.07304 0.02654 -0.03143 112 2S -0.08902 0.11965 -0.13449 0.05203 -0.09132 113 3S 3.33726 -1.78976 0.88467 -0.15229 -1.12310 114 4PX 0.00932 0.00178 -0.00155 0.00589 0.00001 115 4PY -0.00812 0.01054 0.00793 0.00314 -0.00067 116 4PZ -0.01402 0.00811 -0.00870 0.00136 0.01117 117 5PX -0.56790 -0.03416 -0.12569 0.07199 0.02431 118 5PY 0.36298 -0.55912 0.10998 -0.03031 0.00030 119 5PZ 0.40680 -0.18824 0.06457 0.02912 -0.27814 120 6PX -0.41577 -0.02753 -0.08593 0.10814 -0.02483 121 6PY 0.13857 -0.43642 0.04159 0.05080 -0.07733 122 6PZ 0.21993 0.06777 0.12230 0.02624 -0.29125 123 7D 0 -0.04016 -0.00501 -0.02126 -0.00584 0.04159 124 7D+1 0.01806 0.01414 0.02840 0.00252 -0.00411 125 7D-1 0.05550 0.00455 -0.07407 0.00425 0.05226 126 7D+2 -0.08571 -0.08533 -0.08714 0.02799 0.04763 127 7D-2 -0.09193 0.04191 -0.23717 0.01507 0.15859 128 8D 0 0.06799 0.01335 0.02363 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-0.50628 4.47527 -0.05757 -0.22375 92 4PX -0.00218 0.00274 0.01061 0.02026 -0.00708 93 4PY -0.00198 -0.00354 -0.01916 0.00041 -0.02298 94 4PZ 0.00220 0.00502 0.01947 -0.01166 -0.01408 95 5PX -0.07660 -0.19144 -0.55561 -0.00098 -0.12111 96 5PY 0.08765 0.66282 0.84407 -0.00491 0.46119 97 5PZ -0.03747 -0.37804 -1.04231 0.01073 -0.20260 98 6PX -0.32724 0.07493 -0.14809 -0.07587 0.01931 99 6PY 0.00382 -0.11648 -0.11696 0.05696 -0.15975 100 6PZ 0.21695 0.20449 -0.20034 0.08438 0.10779 101 7D 0 -0.08102 -0.12370 0.01270 -0.12011 -0.10453 102 7D+1 0.15694 -0.21272 0.04228 0.04578 0.06612 103 7D-1 0.20135 -0.11534 0.02353 -0.05433 -0.09670 104 7D+2 -0.01182 -0.07574 -0.00003 0.12239 -0.17161 105 7D-2 -0.27457 -0.15184 0.04765 0.02179 -0.00612 106 8D 0 0.15219 0.22010 -0.02061 0.26019 0.21196 107 8D+1 -0.30954 0.39678 -0.08768 -0.10290 -0.15434 108 8D-1 -0.39063 0.28295 -0.04227 0.10835 0.24036 109 8D+2 0.02908 0.15314 0.00914 -0.26129 0.37334 110 8D-2 0.54487 0.33714 -0.09557 -0.03508 0.03503 111 6 Cu 1S 0.04646 0.04669 0.05197 0.03490 0.07063 112 2S 0.07638 0.10522 0.01997 -0.02675 0.08215 113 3S -0.81092 0.01647 -2.16130 -1.82049 -1.40694 114 4PX 0.00472 -0.01194 -0.01177 -0.02081 -0.00567 115 4PY 0.01437 -0.00359 0.01909 0.01338 0.01476 116 4PZ -0.00994 -0.02059 0.01092 0.01060 0.00355 117 5PX -0.01596 0.14256 0.37454 0.28860 0.47675 118 5PY -0.32523 -0.02440 -0.31221 -0.60550 -0.31530 119 5PZ 0.06044 0.18430 -0.65375 -0.22592 -0.06743 120 6PX 0.23331 -0.02366 0.12057 0.10662 0.19814 121 6PY -0.13521 0.00446 0.04631 -0.30816 -0.05760 122 6PZ 0.10719 -0.10367 -0.44612 0.12633 -0.06298 123 7D 0 -0.03893 0.01639 0.16036 -0.10766 -0.06712 124 7D+1 -0.03380 -0.00403 -0.04330 -0.16263 0.06406 125 7D-1 0.02190 -0.01491 0.00604 0.04469 0.17911 126 7D+2 -0.00810 -0.00506 -0.02340 -0.08505 0.10670 127 7D-2 0.05601 0.00565 -0.16478 -0.01455 -0.04457 128 8D 0 0.06638 -0.04029 -0.32417 0.21662 0.13464 129 8D+1 0.06932 0.01757 0.09960 0.32902 -0.11930 130 8D-1 -0.04861 0.01680 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0 -0.00095 -0.15821 0.16150 -0.24971 -0.00923 151 8D+1 0.13045 -0.51504 -0.05429 0.13589 0.02487 152 8D-1 -0.06360 -0.15024 0.14796 0.06825 0.17348 153 8D+2 0.04825 0.05314 0.36250 0.04021 0.11843 154 8D-2 0.07150 -0.15804 -0.04575 -0.25335 0.03600 155 8 Cu 1S -0.04624 0.04295 0.04861 -0.04293 0.06573 156 2S -0.06622 0.09405 0.01808 0.03423 0.10821 157 3S 1.14927 0.04359 -2.10516 2.33637 -0.79752 158 4PX 0.00695 -0.01061 0.01573 -0.02414 0.00384 159 4PY -0.01351 -0.00621 0.01466 -0.01129 0.00880 160 4PZ 0.00720 -0.01849 -0.00873 0.01809 -0.00079 161 5PX 0.03021 0.05048 -0.75566 0.56246 -0.17450 162 5PY 0.28932 0.02619 -0.11671 0.50742 -0.00241 163 5PZ -0.20070 0.19114 0.14092 -0.43229 0.33297 164 6PX 0.02676 -0.06931 -0.46807 0.04993 -0.11800 165 6PY 0.19809 0.02160 0.18217 0.25279 0.08534 166 6PZ -0.28207 -0.08796 -0.06195 -0.24897 0.11762 167 7D 0 0.00149 -0.01505 -0.04404 0.06959 0.15840 168 7D+1 0.02304 0.00337 0.03797 0.16410 0.00885 169 7D-1 -0.09442 -0.02474 -0.15017 -0.00506 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0.04410 -0.05201 0.03900 0.08279 190 4PY -0.00305 -0.11868 -0.02552 0.00666 -0.10898 191 4PZ 0.00986 0.11070 -0.08843 -0.03130 0.13033 192 5PX -0.13650 -0.05664 0.11358 -0.11161 -0.12258 193 5PY -0.00048 0.13626 0.09467 -0.01353 0.15419 194 5PZ 0.02150 -0.15858 0.19328 0.07413 -0.18662 171 172 173 174 175 V V V V V EIGENVALUES -- 1.00049 1.11654 1.11969 1.12809 1.14361 1 1 Cu 1S 0.13585 0.02265 0.02384 -0.12150 0.01399 2 2S 0.20067 -0.02274 0.05039 -0.17171 0.04019 3 3S -2.66676 -1.33087 -0.31474 3.12276 -0.12368 4 4PX -0.00912 -0.01242 -0.00197 0.01968 0.00302 5 4PY -0.02305 -0.01003 -0.00135 0.01882 -0.00455 6 4PZ -0.00733 -0.01535 -0.00135 0.02434 -0.00033 7 5PX 0.37041 0.24659 -0.22803 -0.57658 0.02095 8 5PY 0.66469 0.47962 0.04352 -0.31832 0.08469 9 5PZ 0.33966 0.31108 0.23973 -0.65721 -0.05914 10 6PX 0.23673 0.02638 -0.06933 -0.28407 -0.00215 11 6PY 0.31353 0.17425 0.01364 -0.12669 0.04788 12 6PZ 0.24448 0.02032 0.12377 -0.33459 0.01573 13 7D 0 -0.04022 -0.03868 0.00583 -0.04884 -0.06935 14 7D+1 -0.03119 -0.08489 0.06583 -0.17782 -0.00010 15 7D-1 0.11167 0.08647 0.11797 -0.07447 0.17213 16 7D+2 0.01285 0.01977 -0.05797 0.00482 0.00344 17 7D-2 0.05422 0.00836 -0.13211 -0.10205 -0.07753 18 8D 0 0.08822 0.09243 -0.02675 0.10872 0.16983 19 8D+1 0.06017 0.18789 -0.14098 0.39950 -0.00626 20 8D-1 -0.24300 -0.20239 -0.26625 0.16452 -0.38121 21 8D+2 -0.02079 -0.03225 0.13736 -0.00556 -0.01471 22 8D-2 -0.12404 -0.02901 0.29913 0.22750 0.17107 23 2 Cu 1S 0.03463 0.07995 -0.16246 0.06447 -0.01553 24 2S 0.05499 0.17090 -0.27620 0.09527 -0.05487 25 3S -0.23874 -0.57668 3.15218 -1.41012 -0.25145 26 4PX -0.00726 -0.00399 0.02666 -0.01263 -0.00588 27 4PY 0.01199 -0.00101 0.01466 -0.00787 -0.00194 28 4PZ -0.00770 0.00129 -0.01573 0.00736 0.00171 29 5PX 0.43016 0.33775 -0.62849 0.33528 0.07595 30 5PY -0.21938 -0.13005 -0.50860 -0.07929 0.08557 31 5PZ 0.32864 0.18519 0.32475 -0.43084 -0.07679 32 6PX 0.24187 0.28568 -0.36007 0.18505 0.05483 33 6PY -0.04460 -0.02506 -0.30355 -0.13263 -0.02138 34 6PZ 0.21343 0.09259 0.08505 -0.25815 0.05441 35 7D 0 -0.08829 -0.06193 0.03487 -0.04424 0.01672 36 7D+1 0.06664 -0.10450 0.08295 -0.16971 -0.05883 37 7D-1 0.15196 0.07571 0.11846 -0.03341 0.19358 38 7D+2 0.05143 0.09165 -0.07827 0.02090 -0.03913 39 7D-2 -0.09124 0.11329 -0.16039 -0.07086 0.07459 40 8D 0 0.19506 0.15124 -0.08289 0.08183 -0.04587 41 8D+1 -0.13808 0.22447 -0.18283 0.38709 0.13552 42 8D-1 -0.30960 -0.16746 -0.26385 0.07463 -0.43275 43 8D+2 -0.12396 -0.22430 0.16530 -0.05710 0.10104 44 8D-2 0.18215 -0.24680 0.36143 0.16557 -0.16946 45 3 Cu 1S -0.12979 -0.19215 0.03145 -0.02505 0.00405 46 2S -0.13437 -0.31469 0.04717 -0.03765 -0.00012 47 3S 3.78490 3.66683 -0.61313 0.60093 0.04714 48 4PX -0.01019 -0.01525 0.00019 -0.00219 -0.00412 49 4PY 0.01406 0.02500 -0.00415 0.00512 -0.00010 50 4PZ -0.01862 -0.02776 0.00592 -0.00431 0.00062 51 5PX 0.33155 0.31254 -0.33581 0.18874 0.03981 52 5PY -0.67534 -0.65823 0.11842 0.18868 -0.01281 53 5PZ 0.61611 0.69141 0.03510 0.32797 -0.00552 54 6PX 0.14478 0.12672 -0.33671 0.11937 0.06264 55 6PY -0.35689 -0.36108 0.06542 0.21477 0.03130 56 6PZ 0.27948 0.35382 0.10363 0.22046 -0.05013 57 7D 0 0.05052 -0.05707 0.01160 -0.05507 -0.04414 58 7D+1 0.03535 -0.10873 0.05539 -0.15333 -0.06679 59 7D-1 -0.12105 0.23827 0.05824 -0.01279 -0.13251 60 7D+2 -0.00416 0.06249 -0.05236 -0.00414 0.09378 61 7D-2 -0.08609 0.11091 -0.12451 -0.07237 0.09889 62 8D 0 -0.10643 0.12598 -0.00773 0.14014 0.10372 63 8D+1 -0.07151 0.23664 -0.13208 0.34403 0.14527 64 8D-1 0.24361 -0.52406 -0.13100 0.03103 0.29278 65 8D+2 0.00327 -0.14134 0.10364 0.02979 -0.21766 66 8D-2 0.17498 -0.24175 0.28327 0.15644 -0.21748 67 4 Cu 1S 0.02810 0.11371 0.09940 0.10885 -0.02788 68 2S 0.05586 0.22626 0.15226 0.16680 -0.06787 69 3S 0.02274 -1.29071 -2.36202 -2.35646 0.23301 70 4PX -0.00314 0.00705 0.01599 0.01490 0.00252 71 4PY 0.01218 -0.00740 -0.01843 -0.01856 0.00005 72 4PZ -0.00989 -0.00647 -0.01136 -0.01274 0.00369 73 5PX 0.14423 -0.05338 -0.23114 -0.62997 -0.00903 74 5PY -0.23039 0.09867 0.66775 0.30042 -0.00348 75 5PZ 0.51234 0.46931 0.17859 0.25661 -0.02959 76 6PX 0.14758 -0.01973 0.00681 -0.35453 -0.01721 77 6PY -0.04277 0.13012 0.36846 0.08361 -0.07202 78 6PZ 0.29033 0.34581 0.12847 0.15579 -0.02519 79 7D 0 0.11448 -0.01612 -0.00508 -0.05993 -0.01091 80 7D+1 -0.04526 -0.11298 0.03947 -0.16599 -0.09715 81 7D-1 0.00189 0.19447 0.08642 0.00258 -0.15836 82 7D+2 0.02546 0.00291 -0.06522 0.01989 -0.03635 83 7D-2 0.15393 -0.05085 -0.13671 -0.08791 0.00329 84 8D 0 -0.25256 0.01348 0.02332 0.13831 0.02139 85 8D+1 0.10407 0.25960 -0.09221 0.36967 0.21847 86 8D-1 -0.01508 -0.43638 -0.19262 -0.00165 0.35071 87 8D+2 -0.04918 -0.00207 0.16121 -0.06152 0.09044 88 8D-2 -0.31178 0.11181 0.29937 0.20338 -0.01233 89 5 Cu 1S -0.07101 0.01192 -0.01171 -0.00893 -0.02015 90 2S -0.12554 0.09187 -0.03179 -0.01393 -0.00051 91 3S 3.84858 2.16763 -0.34431 0.20645 0.53966 92 4PX 0.00278 0.00977 0.00215 -0.00129 -0.00215 93 4PY 0.01080 -0.01455 0.00077 -0.01208 -0.00165 94 4PZ 0.00432 0.01698 -0.00374 -0.00114 0.00376 95 5PX -0.45171 -0.35329 0.39369 -0.17223 -0.10797 96 5PY 0.67961 0.77282 -0.10669 -0.01499 0.12987 97 5PZ -0.85984 -0.78905 -0.06899 -0.35379 -0.14625 98 6PX -0.13175 -0.01083 0.03876 -0.04153 -0.03590 99 6PY -0.05723 -0.04810 0.02793 -0.21283 0.01597 100 6PZ -0.16406 0.00403 -0.00258 -0.04616 -0.03375 101 7D 0 0.10656 0.00876 -0.03227 -0.08824 0.02703 102 7D+1 0.11985 0.03034 0.04648 -0.14303 0.01770 103 7D-1 -0.21283 0.02113 0.11757 -0.04260 0.17460 104 7D+2 -0.01196 0.00069 -0.02542 -0.04320 -0.05746 105 7D-2 -0.12602 -0.01431 -0.13281 -0.06217 -0.03941 106 8D 0 -0.22800 -0.02491 0.10509 0.22385 -0.07037 107 8D+1 -0.26334 -0.08498 -0.12107 0.32166 -0.03890 108 8D-1 0.46382 -0.02403 -0.26928 0.11236 -0.39355 109 8D+2 0.03190 -0.00103 0.03441 0.13031 0.14392 110 8D-2 0.27320 0.04856 0.31274 0.14096 0.08998 111 6 Cu 1S 0.12467 0.00429 0.11674 0.10139 0.00543 112 2S 0.23219 -0.05006 0.18693 0.15208 0.02647 113 3S -1.75825 -0.95186 -2.38661 -2.22124 0.02811 114 4PX -0.00338 -0.01040 -0.01628 -0.01610 0.00381 115 4PY -0.00349 0.01206 0.01887 0.01942 -0.00115 116 4PZ 0.01996 0.00648 0.01305 0.00991 0.00469 117 5PX 0.10966 0.18368 0.24677 0.64843 -0.01624 118 5PY -0.09445 -0.26453 -0.63215 -0.33020 0.08458 119 5PZ -0.59935 -0.40070 -0.25217 -0.22010 -0.08136 120 6PX 0.12491 -0.01805 0.17293 0.30016 -0.01612 121 6PY -0.09162 0.03510 -0.38083 -0.10468 0.00950 122 6PZ -0.38299 -0.20070 0.01557 -0.10320 -0.06097 123 7D 0 0.03955 -0.00387 0.00013 -0.04792 0.00086 124 7D+1 -0.07404 0.00808 0.01168 -0.16033 0.06047 125 7D-1 0.01749 0.08227 0.15219 0.00540 0.18290 126 7D+2 -0.00873 0.03473 -0.05078 0.01794 0.05232 127 7D-2 0.05659 0.10174 -0.16264 -0.10972 0.03431 128 8D 0 -0.08300 -0.00168 0.00051 0.10530 -0.00113 129 8D+1 0.15998 -0.00736 -0.02943 0.36400 -0.13526 130 8D-1 -0.04772 -0.19480 -0.34004 -0.01196 -0.40615 131 8D+2 0.01949 -0.07567 0.12393 -0.05706 -0.13151 132 8D-2 -0.11547 -0.22453 0.35910 0.25067 -0.07175 133 7 Cu 1S 0.05220 0.12965 0.00352 -0.14831 -0.02210 134 2S 0.03612 0.25328 -0.00281 -0.22756 -0.06134 135 3S -1.25182 -1.64337 -0.29990 3.26323 0.06070 136 4PX 0.00085 0.00856 0.00311 -0.01954 0.00377 137 4PY 0.01842 0.00915 0.00132 -0.01948 -0.00208 138 4PZ -0.00291 0.00979 0.00246 -0.02342 0.00119 139 5PX -0.13134 -0.11356 0.23316 0.58404 -0.04710 140 5PY -0.69121 -0.50935 -0.02156 0.32814 0.00672 141 5PZ 0.00438 -0.12458 -0.31680 0.65619 -0.02941 142 6PX -0.04310 -0.07162 0.30014 0.31542 -0.04404 143 6PY -0.33596 -0.37512 -0.04084 0.14016 0.01796 144 6PZ 0.02457 -0.10802 -0.25511 0.32071 0.06629 145 7D 0 -0.12019 -0.01196 0.02906 -0.04512 0.05885 146 7D+1 -0.17089 0.05860 0.02347 -0.14120 -0.02567 147 7D-1 0.03561 0.20320 0.07427 -0.05245 -0.14110 148 7D+2 -0.05131 -0.00414 -0.04674 -0.00628 0.01464 149 7D-2 0.01449 0.12862 -0.12903 -0.09944 0.12664 150 8D 0 0.25327 0.03497 -0.08859 0.10593 -0.13913 151 8D+1 0.34377 -0.12875 -0.04341 0.31686 0.06269 152 8D-1 -0.08121 -0.45280 -0.16992 0.11550 0.31198 153 8D+2 0.11768 0.02930 0.11186 0.02814 -0.02691 154 8D-2 -0.04152 -0.29255 0.29008 0.21699 -0.28270 155 8 Cu 1S 0.11989 -0.03038 -0.13405 0.06095 0.04530 156 2S 0.21258 -0.10234 -0.18591 0.09272 0.09799 157 3S -1.91849 -0.22494 3.19698 -1.27747 -0.52641 158 4PX 0.01922 0.00520 -0.03065 0.01064 0.00215 159 4PY -0.00613 0.00433 -0.01725 0.00832 0.00223 160 4PZ 0.00360 -0.00491 0.01820 -0.00848 -0.00294 161 5PX -0.63280 -0.33598 0.72307 -0.29718 -0.14417 162 5PY -0.03142 -0.01092 0.55769 0.05164 -0.00892 163 5PZ -0.07188 -0.02468 -0.40344 0.45504 -0.00917 164 6PX -0.45168 -0.13452 0.22366 -0.15033 -0.04465 165 6PY 0.01738 0.16047 0.32052 0.09033 -0.04132 166 6PZ -0.01431 -0.16672 -0.27118 0.18723 0.04040 167 7D 0 -0.08856 -0.00227 0.01889 -0.03138 -0.03507 168 7D+1 -0.02578 0.02976 0.06774 -0.15940 0.01551 169 7D-1 0.05704 0.14921 0.07766 -0.02297 -0.18163 170 7D+2 0.02173 -0.00933 -0.07396 0.02929 0.06711 171 7D-2 -0.03100 -0.01546 -0.16346 -0.04770 -0.02251 172 8D 0 0.19042 0.01525 -0.04658 0.05730 0.09180 173 8D+1 0.05830 -0.06332 -0.14967 0.36704 -0.04025 174 8D-1 -0.12034 -0.33407 -0.17282 0.04985 0.40351 175 8D+2 -0.05244 0.00510 0.16228 -0.07824 -0.16915 176 8D-2 0.05429 0.02980 0.36843 0.11429 0.05301 177 9 C 1S -0.02569 -0.00245 0.00190 -0.00307 0.00795 178 2S 0.17092 -0.11221 -0.00258 -0.18317 -0.07080 179 3S 0.07743 0.40760 -0.01322 0.24230 0.07191 180 4PX -0.06749 -0.00501 0.00194 0.00908 0.03902 181 4PY 0.12682 0.00416 -0.01346 0.00490 -0.04942 182 4PZ -0.12470 -0.00758 0.01052 0.01623 0.04487 183 5PX -0.14373 -0.08776 0.11221 -0.10091 -0.02989 184 5PY 0.32120 0.16956 -0.04078 -0.06971 0.04954 185 5PZ -0.25731 -0.21226 -0.01944 -0.13362 -0.05164 186 10 O 1S -0.00662 -0.00310 -0.00099 0.01243 -0.00331 187 2S 0.05653 0.03329 0.01926 -0.13895 0.03897 188 3S 0.01976 -0.05600 -0.03735 0.06903 -0.04898 189 4PX -0.04591 -0.00203 0.00833 0.00413 -0.01847 190 4PY -0.01085 -0.00603 0.00019 -0.07345 0.00641 191 4PZ -0.06851 -0.00696 0.01601 0.04112 -0.00252 192 5PX 0.12871 0.01309 -0.04976 0.01334 0.02801 193 5PY 0.03060 0.00470 -0.01232 0.15609 -0.01813 194 5PZ 0.21252 0.04294 -0.02427 -0.05019 0.00509 176 177 178 179 180 V V V V V EIGENVALUES -- 1.14457 1.14643 1.19930 1.19965 1.21284 1 1 Cu 1S -0.00228 0.08059 0.01043 0.01690 0.02877 2 2S -0.00428 0.18395 0.11545 0.19196 0.11577 3 3S 0.25475 -0.98886 0.62361 1.06381 0.50210 4 4PX 0.00224 -0.00405 0.02275 0.00490 0.01057 5 4PY 0.00584 -0.01147 0.00832 0.01949 -0.00670 6 4PZ -0.00134 -0.00149 -0.00092 0.02155 0.01675 7 5PX -0.02870 0.07098 -0.68680 0.01318 -0.27764 8 5PY -0.05747 0.40057 -0.23987 -0.59476 0.35749 9 5PZ -0.04567 -0.02198 0.18001 -0.50624 -0.48182 10 6PX -0.02975 0.10280 0.04218 -0.13584 -0.02506 11 6PY -0.07190 0.12678 -0.11725 -0.15616 -0.13527 12 6PZ 0.00068 0.08056 -0.09882 -0.03529 0.00593 13 7D 0 -0.00278 -0.02796 0.19189 -0.06066 -0.10081 14 7D+1 0.11291 0.08496 -0.06915 0.05199 -0.02640 15 7D-1 -0.08478 0.10097 0.02497 -0.01832 -0.06553 16 7D+2 -0.08636 -0.07770 -0.05980 0.11689 -0.17290 17 7D-2 -0.12460 0.16885 0.00041 -0.03087 0.01033 18 8D 0 0.01951 0.07820 -0.50152 0.15013 0.26104 19 8D+1 -0.25297 -0.18797 0.17560 -0.14248 0.05498 20 8D-1 0.19012 -0.23266 -0.06359 0.03987 0.15239 21 8D+2 0.19690 0.20195 0.14792 -0.31011 0.45108 22 8D-2 0.27470 -0.39184 -0.00763 0.08165 -0.04223 23 2 Cu 1S 0.02004 -0.05877 0.02293 0.00093 0.03429 24 2S 0.04158 -0.17401 0.25200 -0.00373 0.01251 25 3S -0.22990 -0.00436 1.37925 -0.06553 -0.66875 26 4PX -0.00145 -0.00275 0.03006 -0.00156 0.00261 27 4PY -0.00260 -0.00699 0.01429 0.01135 -0.01315 28 4PZ -0.00185 0.00686 -0.01397 0.01127 0.01489 29 5PX 0.04542 0.10437 -0.75936 0.05083 -0.17913 30 5PY -0.01180 0.13742 -0.27090 -0.49988 0.40679 31 5PZ -0.03058 -0.09540 0.24182 -0.47056 -0.47441 32 6PX 0.02159 0.02567 -0.25425 0.00856 0.14742 33 6PY 0.07382 -0.05911 -0.11165 0.06999 0.08914 34 6PZ 0.01335 0.09445 0.14331 0.05907 -0.02583 35 7D 0 0.08972 0.04364 0.03458 0.19315 0.08928 36 7D+1 0.10714 0.03385 -0.02793 -0.02993 -0.08190 37 7D-1 -0.01825 0.06320 0.00185 0.01567 -0.00188 38 7D+2 0.06858 -0.06006 -0.05136 0.11971 -0.14884 39 7D-2 0.12595 0.00787 0.02058 -0.02671 0.06422 40 8D 0 -0.21142 -0.10064 -0.08977 -0.50364 -0.23599 41 8D+1 -0.23414 -0.07391 0.08356 0.07969 0.20872 42 8D-1 0.04109 -0.14693 0.00448 -0.04072 -0.00106 43 8D+2 -0.16307 0.14074 0.13240 -0.31219 0.39403 44 8D-2 -0.27541 -0.01944 -0.06398 0.07241 -0.16293 45 3 Cu 1S -0.00456 0.00073 -0.00025 -0.00094 -0.06808 46 2S -0.00311 -0.01551 0.00478 0.00325 -0.32915 47 3S 0.05310 0.44528 0.05472 0.07471 -0.62398 48 4PX -0.00021 -0.00116 0.01833 -0.00123 0.01127 49 4PY 0.00319 0.00482 0.00617 0.01542 -0.01892 50 4PZ 0.00242 -0.00447 -0.00566 0.01291 0.02086 51 5PX 0.03192 0.05360 -0.71860 0.04685 -0.23794 52 5PY 0.02030 -0.11595 -0.22268 -0.57745 0.40574 53 5PZ 0.02200 0.08146 0.21346 -0.50910 -0.43472 54 6PX 0.01630 -0.02969 -0.00773 0.00175 -0.05863 55 6PY -0.04464 0.02221 -0.00976 -0.01427 0.08892 56 6PZ -0.01919 -0.04522 0.00371 -0.00456 -0.11207 57 7D 0 -0.00845 0.01499 -0.10922 0.21142 -0.00817 58 7D+1 0.12898 0.04154 0.08106 -0.04487 -0.01647 59 7D-1 0.00710 0.04919 -0.00869 0.01683 0.02447 60 7D+2 -0.01761 -0.02512 0.19979 0.11854 0.01165 61 7D-2 0.14414 0.00513 -0.06785 -0.03598 0.01117 62 8D 0 0.03168 -0.03396 0.28367 -0.54807 0.02347 63 8D+1 -0.28753 -0.08782 -0.20968 0.11725 0.04672 64 8D-1 -0.01358 -0.11497 0.02413 -0.04326 -0.07142 65 8D+2 0.04984 0.05744 -0.51850 -0.30684 -0.03234 66 8D-2 -0.32231 -0.01603 0.17512 0.09477 -0.03335 67 4 Cu 1S 0.02111 -0.07166 -0.01017 0.02167 0.03446 68 2S 0.04737 -0.19492 -0.12107 0.22200 0.00975 69 3S -0.12424 0.23597 -0.69932 1.16396 -0.70286 70 4PX -0.00125 0.00359 0.02090 -0.01079 0.01017 71 4PY -0.00176 -0.00647 -0.00277 0.02404 -0.01473 72 4PZ 0.00187 0.00103 -0.00870 0.01819 0.00966 73 5PX -0.02646 -0.06582 -0.68473 0.09683 -0.29248 74 5PY -0.02043 0.10751 -0.13038 -0.59364 0.43091 75 5PZ 0.01729 0.01347 0.22732 -0.52220 -0.39514 76 6PX -0.01270 0.10459 -0.02074 0.19473 -0.05675 77 6PY 0.06204 -0.09338 0.14454 -0.13728 0.12804 78 6PZ -0.02780 0.07338 0.08806 -0.13696 0.10796 79 7D 0 0.10438 -0.06419 0.04833 -0.05512 -0.19338 80 7D+1 0.10125 0.08447 0.03641 0.04231 0.05102 81 7D-1 -0.03330 0.05675 0.00943 0.00236 -0.00495 82 7D+2 -0.02966 0.04369 0.18659 0.10108 -0.00298 83 7D-2 -0.13870 0.11258 -0.06110 -0.03809 -0.01968 84 8D 0 -0.24439 0.15420 -0.12882 0.14992 0.50581 85 8D+1 -0.22073 -0.19279 -0.09553 -0.10508 -0.13850 86 8D-1 0.07364 -0.12635 -0.01966 -0.01055 0.01725 87 8D+2 0.05662 -0.10290 -0.48882 -0.26136 0.00590 88 8D-2 0.31324 -0.25569 0.15263 0.11126 0.04245 89 5 Cu 1S 0.00818 -0.04297 -0.00007 0.00105 0.05969 90 2S -0.00514 0.05088 -0.00209 0.00104 0.27502 91 3S -0.28655 1.83863 0.03326 0.01547 1.26153 92 4PX -0.00154 0.00472 0.01600 -0.00089 0.01446 93 4PY 0.00079 -0.00204 0.00468 0.01206 -0.02610 94 4PZ 0.00071 0.00688 -0.00465 0.01123 0.02739 95 5PX 0.03694 -0.30456 -0.78316 0.02017 -0.28061 96 5PY -0.02126 0.52343 -0.21818 -0.57865 0.47028 97 5PZ 0.05792 -0.55068 0.19739 -0.58828 -0.52207 98 6PX 0.00779 -0.07227 -0.19423 -0.00816 -0.13236 99 6PY -0.04509 0.07588 -0.10451 -0.20961 0.08230 100 6PZ 0.01788 -0.10359 0.03316 -0.14751 -0.23003 101 7D 0 -0.00029 -0.05341 0.10149 -0.18970 0.03923 102 7D+1 -0.12882 -0.14977 -0.05460 0.06466 0.08996 103 7D-1 -0.04959 0.16583 0.04497 -0.01374 -0.16604 104 7D+2 -0.00489 0.10607 -0.19911 -0.10695 -0.06162 105 7D-2 -0.15292 0.12064 0.03622 0.07006 -0.08661 106 8D 0 -0.00815 0.11395 -0.27403 0.51540 -0.09666 107 8D+1 0.29791 0.33077 0.15256 -0.17017 -0.22319 108 8D-1 0.11268 -0.35809 -0.11212 0.03899 0.41163 109 8D+2 0.00608 -0.24138 0.53733 0.29237 0.15488 110 8D-2 0.35122 -0.26330 -0.10466 -0.18059 0.21369 111 6 Cu 1S -0.01883 0.06906 0.00839 -0.01257 0.02143 112 2S -0.04590 0.17592 0.10291 -0.18853 0.09122 113 3S 0.09336 -0.57044 0.50756 -1.13070 0.34654 114 4PX -0.00183 -0.00160 0.02208 -0.00746 0.00966 115 4PY -0.00171 -0.00272 0.00223 0.02320 -0.01454 116 4PZ 0.00129 0.00976 -0.00674 0.01806 0.00947 117 5PX 0.04106 -0.02718 -0.66345 0.06209 -0.23745 118 5PY -0.01736 0.09428 -0.21743 -0.54876 0.40306 119 5PZ 0.05838 -0.35016 0.21138 -0.57200 -0.42475 120 6PX 0.02268 0.04270 0.04938 0.16156 -0.00773 121 6PY 0.05244 -0.04562 0.13803 -0.04083 0.07187 122 6PZ -0.02467 -0.12016 0.06077 -0.14632 0.04180 123 7D 0 -0.10672 0.04210 -0.04660 0.06340 0.20550 124 7D+1 -0.10589 -0.17454 -0.01458 -0.04549 -0.02722 125 7D-1 0.00946 0.09835 0.00897 0.02077 -0.03712 126 7D+2 0.03866 -0.00515 -0.20324 -0.10450 0.00206 127 7D-2 0.13085 -0.04845 0.05721 0.04126 0.02338 128 8D 0 0.25443 -0.11838 0.12819 -0.17564 -0.53390 129 8D+1 0.23021 0.40275 0.04251 0.11892 0.08466 130 8D-1 -0.01839 -0.22921 -0.02035 -0.04801 0.07994 131 8D+2 -0.07768 0.01594 0.52649 0.26828 -0.00374 132 8D-2 -0.29310 0.10633 -0.14499 -0.11514 -0.04651 133 7 Cu 1S -0.00576 -0.05802 -0.01588 -0.02558 0.02728 134 2S 0.00606 -0.17887 -0.13569 -0.22476 -0.00319 135 3S 0.26742 -0.21282 -0.63678 -1.07433 -0.55800 136 4PX -0.00169 0.00640 0.02011 0.00863 0.00880 137 4PY 0.00107 0.00263 0.00957 0.02007 -0.00875 138 4PZ -0.00523 0.00960 0.00278 0.02212 0.01482 139 5PX 0.06283 -0.16564 -0.65833 -0.03636 -0.24859 140 5PY 0.03280 -0.07417 -0.24236 -0.57893 0.36278 141 5PZ 0.08787 -0.18971 0.12562 -0.53037 -0.44499 142 6PX 0.00163 0.04552 -0.03091 -0.15453 -0.07575 143 6PY -0.02094 -0.06806 -0.10811 -0.16119 -0.13242 144 6PZ 0.06799 0.07313 -0.11183 -0.12140 -0.06961 145 7D 0 0.00429 -0.01262 -0.18012 0.05918 0.10101 146 7D+1 -0.12181 -0.12047 0.06704 -0.05277 0.01604 147 7D-1 0.04582 0.07210 -0.00888 -0.00046 0.01790 148 7D+2 0.08094 0.10862 0.04794 -0.10428 0.16319 149 7D-2 0.10617 -0.04637 -0.02968 0.03860 -0.04355 150 8D 0 -0.01882 0.02482 0.47230 -0.14957 -0.26256 151 8D+1 0.27289 0.27140 -0.16882 0.14705 -0.03420 152 8D-1 -0.10223 -0.16111 0.02883 0.00719 -0.04223 153 8D+2 -0.18305 -0.25822 -0.12371 0.27586 -0.42811 154 8D-2 -0.23397 0.10782 0.07803 -0.09454 0.11863 155 8 Cu 1S -0.00274 0.06783 -0.01696 0.00181 0.02196 156 2S -0.01491 0.16656 -0.21944 0.00479 0.09014 157 3S -0.04987 -0.76750 -1.25429 -0.04982 0.34579 158 4PX -0.00020 0.01209 0.02777 -0.00031 0.00228 159 4PY -0.00137 -0.00355 0.01175 0.01546 -0.01318 160 4PZ -0.00450 0.00284 -0.01146 0.01380 0.01435 161 5PX 0.01827 -0.34021 -0.76685 0.01100 -0.22165 162 5PY -0.03919 0.09116 -0.18918 -0.54020 0.40302 163 5PZ 0.07285 -0.14252 0.17212 -0.47761 -0.43234 164 6PX 0.00203 -0.17497 -0.21429 -0.02256 0.05905 165 6PY 0.03747 -0.02290 -0.03260 0.12926 0.06177 166 6PZ 0.03941 -0.00383 0.07097 0.09352 0.00764 167 7D 0 -0.07848 -0.10120 -0.04404 -0.19738 -0.07551 168 7D+1 -0.11936 -0.11910 0.02241 0.04916 0.10920 169 7D-1 -0.00513 0.06088 0.00875 -0.01402 -0.01322 170 7D+2 -0.06665 0.13093 0.06593 -0.11765 0.13347 171 7D-2 -0.13491 0.09883 -0.02020 0.05639 -0.09860 172 8D 0 0.18586 0.24040 0.11745 0.51288 0.20363 173 8D+1 0.26341 0.26202 -0.06901 -0.12328 -0.26967 174 8D-1 0.01273 -0.13733 -0.02801 0.03677 0.03956 175 8D+2 0.16052 -0.31086 -0.17691 0.30604 -0.36010 176 8D-2 0.29507 -0.22105 0.06139 -0.14051 0.24148 177 9 C 1S -0.00526 0.02274 -0.00039 -0.00145 -0.02256 178 2S -0.00629 -0.25411 -0.01384 -0.02769 0.24521 179 3S 0.03140 0.23295 0.00317 0.02510 -0.09732 180 4PX -0.01122 0.07771 -0.03076 0.00223 -0.07436 181 4PY 0.01022 -0.15990 -0.01247 -0.03478 0.15257 182 4PZ -0.03279 0.15517 0.01115 -0.02167 -0.13969 183 5PX -0.02168 -0.12535 0.07612 -0.01663 0.02054 184 5PY -0.05408 0.20986 0.01743 0.06388 -0.07436 185 5PZ 0.00279 -0.22271 -0.03287 0.04077 0.05832 186 10 O 1S 0.00516 -0.00083 -0.00030 0.00196 -0.00111 187 2S -0.05138 -0.00571 0.00897 -0.01061 0.02102 188 3S 0.02613 0.01056 -0.01841 -0.00233 -0.01455 189 4PX -0.00847 -0.03289 0.00047 0.00230 0.00108 190 4PY -0.02793 0.01061 -0.02056 -0.04135 -0.02549 191 4PZ 0.02157 -0.06532 0.00098 0.00684 0.01728 192 5PX 0.01877 0.06684 0.00517 0.00649 0.00878 193 5PY 0.04120 -0.02636 0.03007 0.04561 0.07262 194 5PZ -0.03591 0.12324 0.00578 0.00321 -0.01485 181 182 183 184 185 V V V V V EIGENVALUES -- 1.35535 1.35586 1.35669 1.41036 1.41133 1 1 Cu 1S -0.00229 0.02014 0.05252 -0.00289 0.01812 2 2S -0.00495 0.04562 0.11857 -0.00759 0.04378 3 3S 0.02105 -0.10115 -0.25222 0.01196 -0.06105 4 4PX 0.01837 -0.00708 0.01051 -0.02157 -0.00107 5 4PY -0.00202 -0.00568 -0.01804 0.00818 -0.01481 6 4PZ -0.01350 0.01144 0.00861 0.01078 0.01485 7 5PX -0.66194 0.15773 -0.31966 0.91111 0.03359 8 5PY 0.06845 0.26852 0.76015 -0.40061 0.83511 9 5PZ 0.48522 -0.34090 -0.34564 -0.43464 -0.69824 10 6PX 0.60196 -0.24787 0.28710 -1.31907 -0.12101 11 6PY -0.06988 -0.18754 -0.59756 0.57934 -1.19248 12 6PZ -0.44103 0.34075 0.20908 0.66295 0.92019 13 7D 0 0.18939 -0.11777 -0.07687 -0.11758 -0.15262 14 7D+1 -0.08321 0.03123 -0.01640 0.07376 -0.02621 15 7D-1 0.01466 -0.01379 -0.00519 -0.06083 0.01200 16 7D+2 -0.08692 -0.04251 -0.21987 0.14151 -0.11020 17 7D-2 0.03106 0.01957 0.06707 0.00996 0.07164 18 8D 0 -0.55280 0.33918 0.22719 0.35345 0.45833 19 8D+1 0.24376 -0.09244 0.04064 -0.21938 0.06520 20 8D-1 -0.04013 0.03653 0.01895 0.17176 -0.03181 21 8D+2 0.25194 0.13133 0.64626 -0.42361 0.34304 22 8D-2 -0.09472 -0.05295 -0.20032 -0.01731 -0.21237 23 2 Cu 1S -0.00173 -0.03653 -0.00346 0.02361 -0.00395 24 2S -0.00416 -0.08668 -0.00879 0.05726 -0.01078 25 3S 0.00376 0.10855 -0.02133 0.01108 -0.04461 26 4PX 0.00095 0.01494 0.00197 0.01724 -0.00459 27 4PY -0.02021 -0.01464 0.00742 -0.00598 0.02340 28 4PZ -0.01785 0.01481 0.01150 0.01700 0.01726 29 5PX -0.03203 -0.51403 -0.07002 -0.74736 0.19768 30 5PY 0.66936 0.45498 -0.15537 0.30831 -0.91622 31 5PZ 0.59320 -0.48394 -0.29067 -0.74043 -0.63072 32 6PX 0.03118 0.54184 0.07306 1.03949 -0.27871 33 6PY -0.61470 -0.40507 0.11510 -0.53049 1.39170 34 6PZ -0.54772 0.44143 0.22162 1.17408 0.89255 35 7D 0 -0.20002 0.10507 0.08168 0.13053 0.12389 36 7D+1 0.03515 -0.07699 -0.03519 -0.06419 -0.07164 37 7D-1 -0.01524 0.02198 0.00514 -0.02929 0.01498 38 7D+2 -0.12554 -0.19404 0.01086 -0.14212 0.12526 39 7D-2 0.03617 0.06523 -0.01424 0.01444 -0.09059 40 8D 0 0.58240 -0.30430 -0.23249 -0.39267 -0.37366 41 8D+1 -0.09684 0.22520 0.09557 0.19621 0.19856 42 8D-1 0.04423 -0.07233 -0.01671 0.07270 -0.04285 43 8D+2 0.36508 0.56201 -0.02925 0.42929 -0.37783 44 8D-2 -0.09938 -0.18945 0.03432 -0.05300 0.25781 45 3 Cu 1S -0.00010 -0.00103 -0.00324 0.00055 -0.00470 46 2S -0.00039 -0.00283 -0.00968 0.00167 -0.01297 47 3S -0.00109 -0.00010 -0.01056 0.00208 -0.00675 48 4PX 0.00064 0.02056 0.00262 0.02562 -0.00547 49 4PY -0.00117 0.00350 0.01642 0.00234 -0.02237 50 4PZ -0.00135 -0.00740 0.01469 -0.01155 -0.01654 51 5PX -0.02338 -0.73782 -0.09174 -1.06584 0.23121 52 5PY 0.04191 -0.12686 -0.59681 -0.09550 0.91877 53 5PZ 0.04935 0.26731 -0.52350 0.47909 0.69450 54 6PX 0.02065 0.69854 0.07803 1.58087 -0.35532 55 6PY -0.03796 0.12233 0.58174 0.13798 -1.34435 56 6PZ -0.04629 -0.25751 0.48760 -0.70675 -1.05094 57 7D 0 -0.01803 -0.12760 0.16684 -0.12962 -0.16593 58 7D+1 0.00665 0.06358 -0.05390 0.09719 -0.03334 59 7D-1 -0.00230 -0.03409 0.00877 0.03021 -0.02429 60 7D+2 -0.00303 0.17314 0.13307 0.12022 -0.14231 61 7D-2 0.00391 -0.03388 -0.06594 -0.08919 0.00539 62 8D 0 0.05286 0.37413 -0.48930 0.39041 0.49299 63 8D+1 -0.01956 -0.18592 0.15892 -0.28496 0.08398 64 8D-1 0.00671 0.10066 -0.02581 -0.07744 0.06871 65 8D+2 0.00885 -0.50797 -0.39053 -0.36673 0.42656 66 8D-2 -0.01147 0.09861 0.19406 0.25428 -0.02861 67 4 Cu 1S 0.00415 0.02336 -0.02851 -0.01731 -0.01850 68 2S 0.00958 0.05510 -0.06919 -0.04167 -0.04635 69 3S -0.01840 -0.08714 0.04168 0.00424 -0.05298 70 4PX 0.01985 0.00540 0.01425 -0.01904 0.01483 71 4PY 0.01610 0.01405 -0.00381 -0.00631 0.01774 72 4PZ 0.00123 -0.01173 0.01896 -0.01842 -0.01355 73 5PX -0.66946 -0.11229 -0.39380 0.75477 -0.53399 74 5PY -0.53850 -0.39330 0.15003 0.19422 -0.73885 75 5PZ -0.04226 0.40603 -0.62730 0.79482 0.61719 76 6PX 0.62027 0.08201 0.30098 -1.16385 0.70698 77 6PY 0.49725 0.32483 -0.12270 -0.22016 1.19734 78 6PZ 0.03586 -0.41693 0.62190 -1.15855 -0.90954 79 7D 0 0.02909 0.14096 -0.18677 0.13089 0.11911 80 7D+1 0.04400 -0.03974 0.06988 -0.04324 -0.06999 81 7D-1 0.00398 0.00110 -0.01831 0.06785 0.00405 82 7D+2 0.21509 0.07082 0.07255 -0.12886 0.15046 83 7D-2 -0.07240 -0.02931 -0.01734 0.05635 -0.02383 84 8D 0 -0.08596 -0.41094 0.54154 -0.39614 -0.36823 85 8D+1 -0.13334 0.11022 -0.20483 0.13879 0.19679 86 8D-1 -0.01534 -0.00457 0.04569 -0.18718 -0.01406 87 8D+2 -0.62340 -0.19772 -0.20793 0.38547 -0.44406 88 8D-2 0.21130 0.08767 0.04323 -0.16230 0.07846 89 5 Cu 1S -0.00079 -0.00508 -0.01804 0.00280 -0.02128 90 2S -0.00184 -0.01132 -0.04044 0.00611 -0.04701 91 3S -0.00315 -0.01219 -0.00163 0.00336 0.01712 92 4PX -0.00101 -0.02672 -0.00274 0.02595 -0.00547 93 4PY 0.00150 -0.00525 -0.02363 0.00241 -0.02407 94 4PZ 0.00196 0.01005 -0.01746 -0.01176 -0.01667 95 5PX 0.03861 0.98359 0.12313 -1.07405 0.25280 96 5PY -0.05644 0.17063 0.79411 -0.09104 0.92490 97 5PZ -0.07135 -0.35875 0.68692 0.47956 0.74115 98 6PX -0.01853 -0.57510 -0.06029 1.32335 -0.29442 99 6PY 0.03536 -0.10048 -0.45592 0.11000 -1.11208 100 6PZ 0.04154 0.21543 -0.38692 -0.59586 -0.87592 101 7D 0 -0.01876 -0.12880 0.15951 0.09955 0.11895 102 7D+1 0.00698 0.06035 -0.05954 -0.06661 0.00689 103 7D-1 -0.00266 -0.04013 0.00577 -0.00952 0.01260 104 7D+2 -0.00279 0.17309 0.12620 -0.09544 0.10585 105 7D-2 0.00427 -0.02862 -0.07180 0.05369 -0.01923 106 8D 0 0.05712 0.39157 -0.48690 -0.31630 -0.37521 107 8D+1 -0.02149 -0.18320 0.18192 0.20645 -0.01142 108 8D-1 0.00817 0.12238 -0.01824 0.02113 -0.03719 109 8D+2 0.00854 -0.52852 -0.38687 0.30699 -0.33677 110 8D-2 -0.01313 0.08664 0.21886 -0.16109 0.06941 111 6 Cu 1S 0.00461 0.03080 -0.04462 -0.00537 -0.01252 112 2S 0.01006 0.06882 -0.09637 -0.01409 -0.02638 113 3S -0.03159 -0.17327 0.29792 0.03992 0.12175 114 4PX -0.01828 -0.00303 -0.01095 -0.01798 0.01115 115 4PY -0.01484 -0.01157 0.00358 -0.00442 0.01734 116 4PZ -0.00098 0.01148 -0.01864 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0.00783 -0.00288 156 2S -0.00423 -0.11101 -0.01435 0.01967 -0.00444 157 3S 0.01981 0.32212 0.09277 -0.07650 0.06943 158 4PX -0.00105 -0.01509 -0.00299 0.01276 -0.00488 159 4PY 0.01835 0.01339 -0.00516 -0.00633 0.02101 160 4PZ 0.01620 -0.01407 -0.00870 0.01614 0.01378 161 5PX 0.04030 0.63752 0.10238 -0.68539 0.21218 162 5PY -0.64472 -0.48018 0.09442 0.33998 -0.89728 163 5PZ -0.56690 0.53525 0.21728 -0.76342 -0.57195 164 6PX -0.03000 -0.48070 -0.05844 0.98519 -0.27543 165 6PY 0.59679 0.38791 -0.16746 -0.43948 1.31922 166 6PZ 0.52921 -0.40895 -0.27746 1.05607 0.84646 167 7D 0 -0.19603 0.11629 0.07132 -0.12846 -0.11522 168 7D+1 0.03689 -0.08103 -0.02838 0.06488 0.06778 169 7D-1 -0.01520 0.01596 0.00531 0.04618 -0.02239 170 7D+2 -0.12470 -0.20744 0.00160 0.13560 -0.12687 171 7D-2 0.03872 0.06655 -0.00852 -0.01561 0.08920 172 8D 0 0.57275 -0.34173 -0.20358 0.38823 0.35085 173 8D+1 -0.10327 0.23891 0.07687 -0.19647 -0.19249 174 8D-1 0.04417 -0.05500 -0.01668 -0.12226 0.06359 175 8D+2 0.36417 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187 188 189 190 V V V V V EIGENVALUES -- 1.65117 1.79461 1.83640 1.87077 2.15077 1 1 Cu 1S -0.41664 0.12735 -0.10861 -0.84484 -0.31189 2 2S -0.84201 0.25395 -0.26959 -1.64665 -0.55898 3 3S 1.62686 -0.48563 0.01171 3.42791 -0.58651 4 4PX 0.00176 -0.02369 -0.01364 0.00792 0.00780 5 4PY -0.00090 0.00395 0.00766 0.00161 0.00973 6 4PZ 0.00360 0.01477 -0.01898 0.01800 0.00866 7 5PX 0.07550 0.28520 0.25543 -0.07196 0.11997 8 5PY 0.07028 -0.09942 0.10313 0.43458 -0.21439 9 5PZ 0.11243 -0.19960 0.28859 -0.30193 0.20558 10 6PX -0.13869 -0.35980 -0.10663 -0.27461 -0.01483 11 6PY -0.27238 0.12217 0.53508 -0.58019 -0.19062 12 6PZ 0.05079 0.30578 -0.30869 -0.16653 -0.01071 13 7D 0 -0.00824 -0.06099 0.04064 -0.04952 0.00957 14 7D+1 0.01371 0.02195 0.04005 -0.02589 0.01641 15 7D-1 0.00753 -0.04908 -0.02914 0.00092 -0.01012 16 7D+2 -0.01045 0.05998 0.03626 -0.04031 -0.00006 17 7D-2 0.00826 0.04750 -0.02150 0.02557 -0.00436 18 8D 0 0.02602 0.17269 -0.11435 0.16031 -0.03721 19 8D+1 -0.03882 -0.06185 -0.11769 0.07923 -0.05880 20 8D-1 -0.02536 0.14671 0.08982 -0.00091 0.02944 21 8D+2 0.03456 -0.17715 -0.09754 0.14092 -0.00845 22 8D-2 -0.02773 -0.14431 0.06205 -0.08352 0.01403 23 2 Cu 1S 0.05161 -0.70438 0.56032 -0.03752 -0.68722 24 2S 0.12178 -1.39706 1.09544 -0.09375 -1.22323 25 3S -0.09822 2.95167 -1.49842 -0.90147 1.25618 26 4PX 0.00276 0.00995 0.00500 -0.01620 0.03122 27 4PY -0.00435 -0.00779 -0.02070 -0.00698 0.01451 28 4PZ -0.01018 -0.00613 0.00186 -0.01467 -0.01556 29 5PX -0.07741 0.04283 -0.15704 0.24509 0.02188 30 5PY -0.00588 0.15430 0.07285 0.21383 -0.23512 31 5PZ 0.13749 -0.02119 0.15548 -0.00825 0.20985 32 6PX -0.04955 -0.23670 0.60709 -0.28737 -0.22530 33 6PY -0.03440 -0.45475 -0.47928 0.03122 -0.40473 34 6PZ 0.03025 0.04504 -0.09572 -0.66599 0.29422 35 7D 0 -0.02615 -0.00990 -0.00167 -0.05730 0.00109 36 7D+1 0.02454 0.01928 0.02612 0.03289 -0.00700 37 7D-1 0.00472 -0.01367 -0.02210 0.01588 0.00224 38 7D+2 -0.01089 -0.03145 -0.06306 0.02741 -0.00454 39 7D-2 0.02379 0.02335 0.03420 0.03556 0.00521 40 8D 0 0.06958 0.02763 0.00497 0.16252 0.00294 41 8D+1 -0.06862 -0.05990 -0.08104 -0.09377 0.02590 42 8D-1 -0.01371 0.04034 0.06604 -0.04827 -0.00515 43 8D+2 0.02744 0.08756 0.18010 -0.07766 0.00061 44 8D-2 -0.06756 -0.06582 -0.09932 -0.11044 -0.01978 45 3 Cu 1S -0.01201 -0.04220 -0.68095 0.66767 -1.18186 46 2S -0.01895 -0.08300 -1.33000 1.29358 -2.10559 47 3S 0.06774 0.19369 3.12388 -2.86971 3.13345 48 4PX 0.00361 -0.02446 0.00285 0.00984 -0.02439 49 4PY 0.01036 0.00153 0.02011 0.00670 0.04264 50 4PZ 0.00505 0.01341 0.00128 0.01838 -0.04647 51 5PX -0.08902 0.30685 -0.04912 -0.03142 0.18969 52 5PY -0.20097 -0.01753 -0.11661 -0.11009 -0.36026 53 5PZ -0.09643 -0.17932 -0.08663 -0.07095 0.34023 54 6PX 0.05493 -0.69922 0.33918 0.06478 0.31327 55 6PY 0.15486 0.01491 0.24476 0.62060 -0.53043 56 6PZ 0.08031 0.41087 0.49640 0.11011 0.57305 57 7D 0 0.03317 0.06586 0.03800 0.04382 -0.00045 58 7D+1 0.02520 -0.04557 0.02419 0.02268 -0.00096 59 7D-1 0.01283 -0.02943 0.01363 0.01019 0.00488 60 7D+2 0.03303 -0.03307 0.04236 0.04107 0.00204 61 7D-2 0.00409 0.06032 0.00140 0.00292 0.00345 62 8D 0 -0.09530 -0.19317 -0.11099 -0.12835 -0.00247 63 8D+1 -0.07232 0.13377 -0.07031 -0.06739 -0.00246 64 8D-1 -0.03662 0.08645 -0.04164 -0.02938 -0.00588 65 8D+2 -0.09607 0.09665 -0.12351 -0.11939 -0.00423 66 8D-2 -0.01093 -0.17728 -0.00566 -0.00898 -0.00579 67 4 Cu 1S 0.12614 0.63029 0.60235 0.14190 -0.73666 68 2S 0.27017 1.25176 1.18246 0.25494 -1.31048 69 3S -0.45232 -2.57142 -1.63266 -1.67608 1.46737 70 4PX -0.00969 0.01507 -0.00428 -0.00565 -0.02303 71 4PY -0.00169 0.00732 -0.01749 -0.00825 0.02580 72 4PZ -0.00210 -0.00407 0.00887 -0.02123 0.02190 73 5PX 0.13360 -0.05286 0.22516 -0.05824 0.16180 74 5PY -0.05955 -0.19440 -0.02014 0.24284 -0.26652 75 5PZ -0.01048 -0.03800 -0.11283 0.20143 0.11138 76 6PX -0.02580 0.16168 -0.34337 -0.50961 0.27691 77 6PY -0.02505 0.51903 -0.25133 0.21029 -0.50147 78 6PZ -0.05439 0.19075 0.61088 -0.47004 -0.04279 79 7D 0 0.00934 0.00221 -0.03400 0.04653 -0.00897 80 7D+1 0.00736 -0.02525 0.04339 -0.01515 -0.00072 81 7D-1 0.01876 -0.01656 -0.00533 0.04810 0.00343 82 7D+2 -0.02947 0.05648 -0.05140 -0.03123 -0.00046 83 7D-2 0.01275 -0.00756 -0.00157 0.01761 -0.00003 84 8D 0 -0.02698 -0.00234 0.09402 -0.12865 0.02023 85 8D+1 -0.02233 0.07629 -0.12852 0.04177 0.01145 86 8D-1 -0.05431 0.04819 0.01534 -0.14565 -0.01900 87 8D+2 0.07808 -0.16147 0.15046 0.09004 0.00094 88 8D-2 -0.03485 0.02152 0.00589 -0.04999 0.00625 89 5 Cu 1S -0.05050 -0.03081 -0.28971 0.23216 -0.04499 90 2S -0.07801 -0.06351 -0.61618 0.47399 -0.14232 91 3S -0.36736 0.13028 2.45900 -1.79832 -1.65401 92 4PX -0.00173 0.03758 -0.02024 -0.00178 -0.00427 93 4PY -0.02386 -0.00218 -0.00241 -0.04591 0.00633 94 4PZ 0.00298 -0.02227 -0.03374 -0.00400 -0.00798 95 5PX 0.02076 -0.73222 0.26396 0.22824 0.15778 96 5PY 0.12175 0.04456 0.44597 0.75527 -0.25811 97 5PZ -0.09273 0.42247 0.39844 0.44032 0.27318 98 6PX -0.13812 0.45786 -0.05553 -0.19275 -0.06273 99 6PY -1.17996 -0.04337 -0.21091 0.21152 0.31557 100 6PZ -0.40391 -0.23800 0.08433 -0.30284 -0.14986 101 7D 0 0.06931 0.08696 0.02860 0.05060 0.00587 102 7D+1 0.05234 -0.05272 -0.00653 0.01935 0.01188 103 7D-1 0.01973 -0.01728 0.03354 -0.02519 -0.02804 104 7D+2 0.04820 -0.05232 0.05916 0.04103 -0.00766 105 7D-2 0.00130 0.05461 0.00525 -0.02626 -0.01655 106 8D 0 -0.22718 -0.27061 -0.08293 -0.15602 -0.01884 107 8D+1 -0.14683 0.16173 0.01943 -0.05961 -0.04422 108 8D-1 -0.08788 0.04867 -0.08980 0.09178 0.10279 109 8D+2 -0.18623 0.16388 -0.17039 -0.12059 0.03151 110 8D-2 -0.01973 -0.16247 -0.00641 0.09307 0.05984 111 6 Cu 1S 0.20368 0.72671 0.65706 0.02875 -0.18879 112 2S 0.41971 1.45177 1.26734 0.11000 -0.34042 113 3S -0.76728 -2.62501 -2.77398 0.40681 -1.03181 114 4PX 0.00804 -0.01603 -0.00095 0.02421 0.00401 115 4PY 0.00704 -0.00745 0.02513 -0.00804 -0.00399 116 4PZ -0.00222 0.00114 -0.00069 0.00632 -0.00524 117 5PX -0.21296 0.07259 0.02461 -0.35174 0.13934 118 5PY -0.06882 0.20040 -0.28474 0.20043 -0.26194 119 5PZ 0.02933 0.28134 0.24507 0.07509 0.18785 120 6PX 0.24389 0.00222 0.36646 0.29371 -0.00159 121 6PY 0.42538 -0.48983 -0.02313 -0.08683 -0.15520 122 6PZ -0.25640 -0.11124 -0.52569 0.54121 0.24658 123 7D 0 0.00340 -0.02126 -0.04677 0.03909 -0.00379 124 7D+1 0.02424 -0.02353 0.04637 -0.00164 0.00524 125 7D-1 0.02133 -0.02455 -0.00478 0.05091 -0.00739 126 7D+2 -0.03910 0.05637 -0.05619 -0.02734 -0.00671 127 7D-2 0.01539 -0.00399 -0.01942 0.04278 -0.01759 128 8D 0 -0.00601 0.07959 0.14788 -0.10975 0.02287 129 8D+1 -0.07045 0.06735 -0.14460 -0.00016 -0.01810 130 8D-1 -0.05710 0.07552 0.01278 -0.15681 0.02220 131 8D+2 0.11311 -0.16168 0.16226 0.07783 0.02371 132 8D-2 -0.04393 0.01063 0.06002 -0.12536 0.06144 133 7 Cu 1S -0.24796 0.12232 -0.26796 -0.88353 -0.64161 134 2S -0.52868 0.24121 -0.50760 -1.72203 -1.14512 135 3S 0.54374 -0.49519 2.20980 2.91583 1.08320 136 4PX 0.00520 0.02209 -0.00167 -0.00622 -0.01760 137 4PY -0.00025 -0.00311 -0.02310 0.00277 -0.02094 138 4PZ 0.00646 -0.01337 0.00077 -0.01491 -0.02055 139 5PX -0.16544 -0.20547 0.10596 -0.11547 0.14195 140 5PY -0.09913 0.04553 0.21542 -0.06209 -0.15142 141 5PZ -0.20944 0.15398 0.12378 -0.10648 0.22058 142 6PX -0.02158 0.56788 0.34147 0.26233 0.31646 143 6PY -0.16819 -0.17238 -0.35233 0.65494 0.06516 144 6PZ 0.14770 -0.44489 0.45219 0.03267 0.40776 145 7D 0 0.00881 -0.06440 0.03539 -0.02747 0.00355 146 7D+1 0.01469 0.02467 0.01797 -0.00478 0.00036 147 7D-1 -0.00510 -0.04044 -0.02967 0.00819 0.00721 148 7D+2 0.00802 0.05427 0.04482 -0.01846 0.00782 149 7D-2 0.00052 0.03614 -0.03162 0.02083 0.00147 150 8D 0 -0.02637 0.18232 -0.09921 0.07846 -0.00613 151 8D+1 -0.04240 -0.06941 -0.05220 0.01476 -0.00507 152 8D-1 0.01506 0.11934 0.09090 -0.02436 -0.02985 153 8D+2 -0.02213 -0.15661 -0.12268 0.05110 -0.01493 154 8D-2 -0.00128 -0.10924 0.09213 -0.06102 -0.01340 155 8 Cu 1S 0.15866 -0.79435 0.56435 -0.14956 -0.23282 156 2S 0.32138 -1.59025 1.08689 -0.24553 -0.41709 157 3S -0.38704 2.88235 -2.53609 0.98566 -0.86241 158 4PX -0.00297 -0.00629 0.00439 -0.00509 -0.00929 159 4PY 0.01016 0.00860 0.02457 -0.00028 -0.00374 160 4PZ 0.00607 0.00688 -0.00381 0.02824 0.00377 161 5PX 0.09020 -0.29940 0.11220 0.12585 0.09689 162 5PY -0.13796 -0.14790 -0.32617 0.07701 -0.24331 163 5PZ -0.16483 -0.06617 0.13972 -0.37425 0.21631 164 6PX -0.07571 0.18653 -0.64019 0.41070 0.21174 165 6PY 0.50005 0.44914 0.22228 0.00695 -0.19353 166 6PZ 0.28345 -0.17719 0.05192 0.41073 0.07397 167 7D 0 -0.02918 -0.01944 0.00616 -0.05369 0.00543 168 7D+1 0.03218 0.02902 0.02068 0.04904 0.00020 169 7D-1 0.00115 -0.01754 -0.03715 0.03907 -0.01998 170 7D+2 -0.01964 -0.00946 -0.06777 0.02018 -0.00485 171 7D-2 0.03180 0.02439 0.04501 0.03583 0.00243 172 8D 0 0.08416 0.06359 -0.02854 0.15403 -0.02059 173 8D+1 -0.09109 -0.09305 -0.06013 -0.14697 0.00580 174 8D-1 -0.00267 0.05166 0.10998 -0.11793 0.06782 175 8D+2 0.05818 0.01100 0.20494 -0.06282 0.02289 176 8D-2 -0.08898 -0.06754 -0.13806 -0.11220 -0.01461 177 9 C 1S -0.00726 -0.00009 0.00458 -0.00434 -0.00317 178 2S -0.13851 -0.01169 -0.00875 -0.01614 -0.10663 179 3S -1.52970 -0.01346 0.37065 0.92630 0.45541 180 4PX 0.03363 -0.06016 0.04242 -0.02525 -0.02011 181 4PY 0.40438 0.00871 -0.12523 -0.04485 -0.02036 182 4PZ 0.07034 0.04093 0.06945 -0.05363 -0.04133 183 5PX -0.01057 0.26299 -0.18678 0.02236 0.00316 184 5PY 1.16020 0.00802 -0.41750 -0.92226 -0.13601 185 5PZ 0.10486 -0.16333 -0.34307 0.01291 0.01063 186 10 O 1S 0.07939 0.00072 -0.02343 -0.02551 -0.00199 187 2S -1.79379 -0.01964 0.57902 0.68985 0.09926 188 3S 3.27293 0.03161 -1.11610 -1.44777 -0.26546 189 4PX -0.02448 0.02796 -0.00571 0.03764 0.00213 190 4PY -0.04592 -0.00230 -0.00062 0.00607 0.01582 191 4PZ -0.03303 -0.00875 -0.00522 0.07636 0.00891 192 5PX 0.10827 -0.09608 0.02064 -0.12834 -0.00941 193 5PY 1.01503 0.02288 -0.24645 -0.33542 -0.14454 194 5PZ 0.21078 0.04186 0.00922 -0.27145 -0.03536 191 192 193 194 V V V V EIGENVALUES -- 2.16152 2.18625 2.69395 4.22719 1 1 Cu 1S 0.03151 -0.98773 -0.80958 -0.40926 2 2S 0.05440 -1.73529 -1.61311 -0.64295 3 3S -0.21674 4.19567 -3.05454 -0.65081 4 4PX -0.00631 0.03556 -0.02272 0.01088 5 4PY -0.00049 0.03214 -0.01693 0.03379 6 4PZ 0.00160 0.04446 -0.02858 0.00690 7 5PX -0.33985 -0.41527 1.05992 0.07828 8 5PY 0.07154 -0.47945 1.13767 0.42230 9 5PZ 0.28645 -0.47080 1.25083 0.01676 10 6PX -0.18557 -0.24497 0.05484 -0.23371 11 6PY 0.06501 -0.69578 0.00914 0.92744 12 6PZ 0.14796 -0.16690 0.09096 -0.80308 13 7D 0 -0.00772 -0.00424 0.00370 0.00713 14 7D+1 0.00671 -0.00782 0.04048 0.00044 15 7D-1 0.00621 -0.02092 0.05529 0.02168 16 7D+2 0.00246 -0.00760 -0.00267 0.01792 17 7D-2 -0.01135 -0.01262 0.04544 0.00900 18 8D 0 0.00718 0.00847 -0.00905 -0.01269 19 8D+1 -0.01390 0.01829 -0.14725 -0.00867 20 8D-1 -0.02298 0.06239 -0.20650 -0.11180 21 8D+2 0.00186 0.02027 0.01493 -0.04965 22 8D-2 0.03633 0.03779 -0.17099 -0.06218 23 2 Cu 1S -0.90954 -0.47695 0.62161 0.02830 24 2S -1.59797 -0.83677 1.26090 -0.00537 25 3S 3.87940 2.06138 3.13777 -1.03957 26 4PX 0.04527 0.02354 0.03255 -0.00806 27 4PY 0.02881 0.01156 0.01706 -0.00995 28 4PZ -0.02694 -0.01810 -0.01754 0.00846 29 5PX -0.65863 -0.35191 -1.37998 0.14252 30 5PY -0.05273 -0.43070 -0.73144 0.43677 31 5PZ 0.42903 -0.17898 0.72692 -0.38427 32 6PX -0.62080 -0.34864 -0.17045 0.20162 33 6PY -0.13597 -0.20940 -0.04781 -0.48553 34 6PZ 0.29755 -0.03497 0.08961 -0.06080 35 7D 0 0.00897 -0.00451 0.01246 0.00550 36 7D+1 0.02053 -0.00376 0.03167 -0.01537 37 7D-1 -0.00136 -0.00225 0.00438 -0.03669 38 7D+2 -0.00770 -0.00779 -0.02067 -0.00851 39 7D-2 -0.00295 -0.01814 -0.03042 0.01546 40 8D 0 -0.02188 -0.00283 -0.04646 -0.02454 41 8D+1 -0.06193 0.02264 -0.11214 0.06473 42 8D-1 0.00825 0.00800 -0.01027 0.15656 43 8D+2 0.03365 0.01928 0.07506 0.04075 44 8D-2 -0.00082 0.06007 0.10810 -0.06536 45 3 Cu 1S -0.05452 0.07486 -0.60813 0.27080 46 2S -0.09856 0.13668 -1.25853 0.43420 47 3S 0.15556 -0.10629 -3.63300 -0.45454 48 4PX -0.00419 -0.00002 0.01728 0.00821 49 4PY 0.00220 -0.00332 -0.02974 -0.01444 50 4PZ 0.00055 0.00120 0.03275 0.01548 51 5PX -0.44688 -0.26365 -0.67809 -0.04989 52 5PY 0.08117 -0.43017 1.17842 0.05204 53 5PZ 0.33188 -0.25018 -1.28659 -0.08959 54 6PX -0.42630 -0.26245 -0.09161 -0.04281 55 6PY 0.07138 -0.36086 0.13407 0.36022 56 6PZ 0.34291 -0.26334 -0.17333 -0.06868 57 7D 0 0.00205 0.00798 0.01333 0.00222 58 7D+1 0.00079 0.02222 0.02696 0.00512 59 7D-1 0.01404 0.01086 -0.04637 -0.00715 60 7D+2 -0.00832 0.00018 -0.01383 -0.00251 61 7D-2 -0.01969 0.00969 -0.02441 -0.00384 62 8D 0 0.01413 -0.03796 -0.04652 -0.00699 63 8D+1 -0.01238 -0.07471 -0.09415 -0.01561 64 8D-1 -0.04504 -0.03773 0.16219 0.01941 65 8D+2 0.01723 -0.02076 0.04845 0.00665 66 8D-2 0.07011 -0.02621 0.08541 0.01057 67 4 Cu 1S 0.91151 -0.41937 0.62103 0.04003 68 2S 1.60541 -0.73446 1.26044 0.01399 69 3S -3.83341 1.82427 3.13001 -0.93965 70 4PX 0.03253 -0.01974 -0.02300 0.00848 71 4PY -0.04162 0.01706 0.02680 -0.01293 72 4PZ -0.02575 0.01150 0.02060 -0.00250 73 5PX -0.55409 -0.17771 0.95822 -0.30923 74 5PY 0.25131 -0.45454 -1.13369 0.47918 75 5PZ 0.45564 -0.29539 -0.87584 -0.09167 76 6PX -0.44727 0.01966 0.12068 -0.08123 77 6PY 0.28923 -0.24932 -0.09709 -0.37956 78 6PZ 0.46896 -0.27886 -0.12435 0.34315 79 7D 0 -0.00564 -0.00175 0.00779 -0.01705 80 7D+1 -0.01997 -0.00921 0.02716 0.00092 81 7D-1 0.00839 -0.01795 -0.03458 -0.00418 82 7D+2 0.00257 -0.00071 0.00144 -0.01370 83 7D-2 -0.00362 0.00511 0.02308 -0.03743 84 8D 0 0.00762 0.01185 -0.02612 0.07495 85 8D+1 0.06333 0.02884 -0.09825 -0.00610 86 8D-1 -0.02262 0.05875 0.12561 0.02033 87 8D+2 -0.01956 -0.01624 -0.00389 0.05888 88 8D-2 0.00832 -0.00752 -0.07734 0.15860 89 5 Cu 1S 0.02198 0.01467 0.45322 -2.27703 90 2S 0.03871 0.02504 0.95950 -3.90812 91 3S -0.03262 0.31592 3.82845 7.46734 92 4PX -0.00262 -0.00424 0.02447 0.03599 93 4PY 0.00294 -0.00826 -0.04780 -0.03452 94 4PZ -0.00038 -0.00512 0.04647 0.06704 95 5PX -0.51073 -0.23019 -0.90408 -1.69188 96 5PY 0.07137 -0.30890 1.67599 2.48193 97 5PZ 0.39277 -0.19386 -1.72125 -3.09590 98 6PX -0.64603 -0.47113 -0.11179 0.05485 99 6PY 0.16185 -0.75687 0.12843 0.45157 100 6PZ 0.47086 -0.43771 -0.21710 0.46769 101 7D 0 0.00092 -0.01035 0.00201 0.01431 102 7D+1 -0.00361 -0.03243 0.00408 0.03609 103 7D-1 -0.01621 -0.01362 -0.01128 -0.07244 104 7D+2 0.00812 0.00206 -0.00392 -0.02149 105 7D-2 0.02566 -0.01339 -0.00713 -0.03318 106 8D 0 -0.02307 0.04993 -0.01416 -0.08157 107 8D+1 0.02173 0.11129 -0.02800 -0.22201 108 8D-1 0.05280 0.04999 0.06402 0.42948 109 8D+2 -0.01587 0.01895 0.02047 0.14964 110 8D-2 -0.09028 0.03998 0.03813 0.20544 111 6 Cu 1S -0.82537 0.51947 -0.76045 -0.47378 112 2S -1.44373 0.91645 -1.52209 -0.78184 113 3S 3.39117 -2.09036 -3.20557 -0.60409 114 4PX 0.03050 -0.02125 -0.02435 0.00947 115 4PY -0.04127 0.02008 0.03085 -0.01276 116 4PZ -0.02415 0.01495 0.01463 -0.02517 117 5PX -0.52109 -0.13755 1.11937 0.15803 118 5PY 0.25512 -0.45161 -1.33714 0.05130 119 5PZ 0.44459 -0.30068 -0.97486 -0.69419 120 6PX -0.34015 0.04811 0.08913 -0.44737 121 6PY 0.12572 -0.19178 -0.04772 0.06639 122 6PZ 0.49466 -0.37964 -0.08779 -0.36268 123 7D 0 0.00685 -0.00025 -0.01209 -0.00100 124 7D+1 0.01574 0.00720 -0.04239 -0.01741 125 7D-1 -0.01215 0.01823 0.05493 0.01340 126 7D+2 0.00301 0.00337 -0.00582 0.00416 127 7D-2 0.00272 -0.00472 -0.04598 -0.00081 128 8D 0 -0.01120 -0.00414 0.03913 -0.02141 129 8D+1 -0.04888 -0.02352 0.15967 0.09879 130 8D-1 0.03449 -0.05960 -0.20548 -0.08402 131 8D+2 0.00191 0.00540 0.02035 -0.01977 132 8D-2 -0.00463 0.00596 0.16749 0.01298 133 7 Cu 1S -0.03745 1.00666 0.61452 0.09502 134 2S -0.06350 1.76000 1.24761 0.11009 135 3S 0.18449 -4.08310 3.18925 -1.14405 136 4PX -0.00467 0.03730 -0.02171 0.01107 137 4PY -0.00136 0.03452 -0.02298 0.00456 138 4PZ -0.00005 0.04558 -0.02587 0.01405 139 5PX -0.38500 -0.41159 0.91857 -0.34745 140 5PY 0.08581 -0.57817 0.97988 0.00852 141 5PZ 0.31984 -0.42599 1.08426 -0.43774 142 6PX -0.18652 -0.34412 0.10684 0.16841 143 6PY 0.05570 -0.59242 0.09651 0.06312 144 6PZ 0.16277 -0.34977 0.13748 0.02584 145 7D 0 0.00098 -0.00186 -0.00161 0.01858 146 7D+1 -0.00385 0.00377 -0.02021 0.03574 147 7D-1 -0.01391 0.01731 -0.03670 0.00185 148 7D+2 0.00668 0.00150 -0.00131 0.00814 149 7D-2 0.01833 0.01331 -0.02791 0.00276 150 8D 0 0.01437 0.01364 0.00296 -0.07971 151 8D+1 0.00483 -0.00478 0.06760 -0.15220 152 8D-1 0.04822 -0.04964 0.13291 -0.00524 153 8D+2 -0.03170 0.00340 0.00439 -0.03643 154 8D-2 -0.05950 -0.04078 0.10058 -0.00973 155 8 Cu 1S 0.80434 0.55581 -0.77372 -0.40689 156 2S 1.40286 0.97808 -1.54621 -0.66515 157 3S -3.47926 -2.27474 -3.15215 -1.07793 158 4PX 0.04229 0.02769 0.02810 -0.02528 159 4PY 0.02841 0.01389 0.02161 -0.00507 160 4PZ -0.02505 -0.01839 -0.02132 -0.00115 161 5PX -0.64143 -0.37967 -1.57242 -0.71937 162 5PY -0.06048 -0.42449 -0.86922 0.15814 163 5PZ 0.39685 -0.14913 0.86200 -0.05982 164 6PX -0.57146 -0.44889 -0.10298 -0.42752 165 6PY -0.01292 -0.09521 -0.01283 0.12146 166 6PZ 0.16787 -0.06357 0.06576 -0.79033 167 7D 0 -0.00969 0.00544 -0.01989 -0.00616 168 7D+1 -0.01650 0.00168 -0.05030 -0.01774 169 7D-1 -0.00023 0.00391 -0.01617 0.00776 170 7D+2 0.00234 0.00780 0.03397 0.01000 171 7D-2 0.00818 0.01822 0.05191 0.00727 172 8D 0 0.02407 -0.00272 0.07716 0.04661 173 8D+1 0.04805 -0.01582 0.18463 0.08181 174 8D-1 -0.00375 -0.01447 0.05678 -0.03471 175 8D+2 -0.01637 -0.01924 -0.13112 -0.08002 176 8D-2 -0.01591 -0.05998 -0.19075 -0.04238 177 9 C 1S 0.00039 -0.00118 -0.01009 -0.04138 178 2S 0.00724 -0.01554 -0.12370 -0.81022 179 3S -0.00034 0.15421 0.78360 3.17034 180 4PX -0.00042 0.00288 -0.02888 -0.03907 181 4PY -0.00754 -0.01395 0.04963 -0.10165 182 4PZ 0.00027 0.00255 -0.05514 -0.07543 183 5PX 0.05757 -0.03049 -0.10172 -0.95923 184 5PY -0.02942 -0.24934 0.09804 1.31598 185 5PZ -0.04081 -0.02356 -0.18724 -1.85706 186 10 O 1S -0.00082 -0.00938 -0.00010 -0.00030 187 2S 0.02415 0.26382 0.01417 0.13161 188 3S -0.04657 -0.53129 -0.09766 -0.46007 189 4PX 0.00580 -0.01270 0.01239 -0.07493 190 4PY 0.00263 -0.03894 -0.01217 0.01089 191 4PZ -0.01615 0.01051 0.02672 -0.14100 192 5PX -0.01846 0.03696 -0.03052 0.35261 193 5PY -0.01952 0.01145 0.01618 -0.40147 194 5PZ 0.03729 -0.02805 -0.06996 0.66310 DENSITY MATRIX. 1 2 3 4 5 1 1 Cu 1S 2.01038 2 2S 0.02021 0.33625 3 3S 0.01831 0.19627 0.30107 4 4PX 0.00416 0.01671 -0.07275 1.99168 5 4PY 0.00440 0.01649 -0.07160 -0.00074 1.99145 6 4PZ 0.00496 0.02023 -0.08782 -0.00106 -0.00076 7 5PX -0.00372 -0.01958 -0.04255 0.04624 0.00827 8 5PY -0.00372 -0.01763 -0.04464 0.00955 0.04514 9 5PZ -0.00443 -0.02358 -0.04978 0.01048 0.00998 10 6PX -0.00169 0.00972 -0.00275 -0.02590 0.01290 11 6PY -0.00236 0.00399 -0.01036 0.01527 -0.02239 12 6PZ -0.00202 0.01419 -0.00121 0.01772 0.01468 13 7D 0 0.00073 0.00039 0.01827 -0.00102 -0.00011 14 7D+1 0.00119 0.00983 0.01566 -0.00092 0.00167 15 7D-1 -0.00002 -0.00155 -0.05797 0.00130 -0.00258 16 7D+2 0.00028 -0.00747 -0.00157 -0.00099 -0.00205 17 7D-2 0.00006 0.00354 -0.03979 -0.00339 -0.00012 18 8D 0 0.00031 -0.00092 0.00555 0.00026 0.00022 19 8D+1 0.00058 0.00108 0.00444 -0.00185 0.00028 20 8D-1 0.00013 -0.00099 -0.02016 0.00002 -0.00228 21 8D+2 0.00013 -0.00280 -0.00112 -0.00133 -0.00008 22 8D-2 0.00013 0.00072 -0.01365 -0.00253 -0.00108 23 2 Cu 1S -0.00162 -0.00273 -0.00434 0.00028 0.00093 24 2S -0.00243 0.14808 0.05719 -0.00500 0.00254 25 3S -0.00467 0.00609 -0.05451 0.01341 0.02742 26 4PX 0.00152 0.00299 0.03582 0.00065 -0.00077 27 4PY 0.00026 -0.00224 0.01521 -0.00129 0.00136 28 4PZ -0.00333 -0.02845 -0.05737 -0.00157 -0.00098 29 5PX 0.00028 0.01643 0.01315 -0.00690 0.00058 30 5PY -0.00027 0.01991 0.00511 0.00411 -0.00888 31 5PZ -0.00367 0.05438 -0.00265 0.00660 0.01036 32 6PX 0.00015 0.00383 -0.00757 0.01307 -0.00486 33 6PY -0.00022 0.00341 -0.00610 0.00025 0.01043 34 6PZ -0.00139 -0.01669 -0.03495 0.01278 0.00574 35 7D 0 0.00120 0.06075 0.22406 -0.01171 0.00397 36 7D+1 -0.00040 0.00278 -0.09418 -0.01132 0.00019 37 7D-1 0.00102 0.02589 0.06009 -0.00114 -0.01429 38 7D+2 0.00035 0.00601 0.00002 -0.00141 0.00536 39 7D-2 0.00045 0.01573 -0.03650 -0.00107 0.00060 40 8D 0 0.00017 0.02068 0.07397 -0.00236 0.00193 41 8D+1 0.00004 0.00162 -0.03029 -0.00579 -0.00027 42 8D-1 0.00047 0.00973 0.02221 -0.00026 -0.00611 43 8D+2 0.00017 0.00167 -0.00032 -0.00026 0.00195 44 8D-2 0.00019 0.00388 -0.01311 -0.00052 0.00034 45 3 Cu 1S 0.00062 -0.00216 -0.00812 -0.00112 -0.00048 46 2S -0.00200 -0.01937 -0.04435 0.00562 -0.01333 47 3S -0.00694 -0.02889 -0.07572 -0.00708 -0.00827 48 4PX 0.00092 -0.01075 0.00399 0.00082 -0.00031 49 4PY -0.00056 -0.01179 -0.00876 -0.00009 0.00038 50 4PZ 0.00147 -0.01300 0.00782 -0.00182 0.00000 51 5PX -0.00075 0.02687 0.00383 -0.00184 0.00063 52 5PY 0.00203 0.03442 0.02494 -0.00082 -0.00205 53 5PZ -0.00157 0.03131 -0.00033 0.00341 0.00032 54 6PX 0.00048 0.00177 0.01069 0.00648 -0.00243 55 6PY 0.00151 -0.00558 0.00847 -0.00158 -0.00338 56 6PZ 0.00040 0.00415 0.01364 -0.01031 0.00060 57 7D 0 -0.00293 -0.02576 -0.07580 0.00342 -0.00037 58 7D+1 -0.00372 0.00324 -0.07578 0.00316 -0.00175 59 7D-1 -0.00001 0.00496 0.01464 0.00118 -0.00108 60 7D+2 -0.00213 -0.04187 -0.06525 0.00012 0.00076 61 7D-2 0.00029 0.01883 0.02457 -0.00271 -0.00055 62 8D 0 -0.00120 -0.00797 -0.02443 0.00154 -0.00015 63 8D+1 -0.00159 0.00119 -0.02411 0.00241 -0.00072 64 8D-1 0.00011 0.00179 0.00592 0.00016 -0.00065 65 8D+2 -0.00079 -0.01303 -0.02085 0.00017 0.00012 66 8D-2 0.00016 0.00604 0.00875 -0.00086 -0.00037 67 4 Cu 1S -0.00161 -0.00271 -0.00431 0.00365 0.00035 68 2S -0.00231 0.15012 0.05863 0.02571 -0.00296 69 3S -0.00458 0.00709 -0.05406 0.06159 0.01930 70 4PX -0.00348 -0.02733 -0.06068 0.00296 -0.00118 71 4PY 0.00112 0.00302 0.03195 0.00097 0.00094 72 4PZ 0.00012 -0.00741 0.00920 0.00105 -0.00142 73 5PX -0.00354 0.04822 -0.00597 0.01121 0.00694 74 5PY 0.00037 0.01460 0.00855 -0.00669 -0.00866 75 5PZ -0.00107 0.03200 0.01014 0.00197 0.00460 76 6PX -0.00135 -0.01842 -0.03325 0.00074 0.01015 77 6PY 0.00005 0.00618 -0.00245 -0.01246 0.01019 78 6PZ -0.00024 -0.00288 -0.01845 -0.01713 0.00163 79 7D 0 -0.00056 -0.01869 -0.11893 -0.01179 0.00539 80 7D+1 0.00039 0.03876 0.05189 0.01226 -0.00260 81 7D-1 0.00081 0.01878 -0.02430 -0.00148 -0.00319 82 7D+2 0.00137 0.04941 0.21589 0.02559 -0.00563 83 7D-2 0.00022 0.00108 -0.02008 -0.00881 -0.01322 84 8D 0 -0.00001 -0.00595 -0.03900 -0.00160 0.00098 85 8D+1 0.00011 0.01335 0.01738 0.00304 -0.00060 86 8D-1 0.00039 0.00532 -0.00817 -0.00057 -0.00143 87 8D+2 0.00031 0.01724 0.07208 0.00446 -0.00081 88 8D-2 0.00026 0.00182 -0.00404 -0.00147 -0.00627 89 5 Cu 1S -0.00238 -0.00152 -0.00498 0.00099 0.00358 90 2S -0.00332 0.13623 0.09312 0.00387 0.02490 91 3S -0.00691 -0.02125 -0.10496 0.03459 0.06885 92 4PX -0.00011 -0.00448 -0.00223 0.00187 0.00103 93 4PY -0.00442 -0.03369 -0.04298 -0.00074 0.00322 94 4PZ 0.00092 0.00296 0.00797 -0.00082 0.00143 95 5PX -0.00165 0.02153 0.00697 -0.01100 0.00236 96 5PY -0.00295 0.06531 -0.02837 0.01474 0.00922 97 5PZ -0.00171 0.00939 0.01330 0.00223 -0.00302 98 6PX -0.00094 -0.01062 -0.01793 0.01216 -0.01039 99 6PY -0.00197 -0.02065 -0.03574 0.00612 0.00487 100 6PZ -0.00064 -0.01616 -0.02020 -0.00226 -0.01431 101 7D 0 0.00069 -0.00735 -0.06656 0.00123 -0.01610 102 7D+1 0.00077 0.02968 0.07584 -0.00164 0.00110 103 7D-1 0.00037 0.01812 -0.01772 0.00102 0.00452 104 7D+2 0.00029 -0.03301 -0.17466 -0.01085 -0.02284 105 7D-2 0.00039 0.03025 0.05376 -0.00986 0.01368 106 8D 0 0.00018 -0.00395 -0.02198 0.00058 -0.00211 107 8D+1 0.00009 0.00797 0.02495 -0.00073 0.00067 108 8D-1 0.00058 0.00635 -0.00483 0.00044 0.00050 109 8D+2 0.00029 -0.01113 -0.05674 -0.00365 -0.00274 110 8D-2 0.00035 0.00992 0.01816 -0.00397 0.00228 111 6 Cu 1S 0.00042 -0.00203 -0.00575 -0.00048 -0.00101 112 2S -0.00197 -0.00738 -0.00032 -0.01251 0.01248 113 3S -0.00576 -0.00613 -0.01259 -0.00457 -0.01606 114 4PX -0.00053 -0.01217 -0.00572 0.00047 0.00036 115 4PY 0.00180 -0.00839 0.01461 0.00021 -0.00011 116 4PZ 0.00092 -0.01288 0.01498 -0.00033 -0.00174 117 5PX 0.00229 0.03541 0.01841 -0.00222 -0.00123 118 5PY -0.00136 0.02417 0.00039 0.00006 -0.00212 119 5PZ -0.00071 0.03615 0.01763 0.00154 0.00121 120 6PX 0.00123 -0.00074 0.01441 -0.00395 0.00374 121 6PY 0.00027 0.01185 0.01808 0.00123 -0.00120 122 6PZ 0.00073 0.00290 0.01484 -0.00317 -0.00971 123 7D 0 -0.00143 -0.02007 -0.04737 0.00079 0.00146 124 7D+1 0.00038 0.02005 -0.03689 -0.00036 0.00069 125 7D-1 -0.00573 -0.00963 -0.17389 -0.00187 0.00477 126 7D+2 0.00295 0.04092 0.08519 -0.00065 -0.00305 127 7D-2 -0.00001 -0.00920 0.00235 -0.00059 -0.00184 128 8D 0 -0.00049 -0.00612 -0.01516 0.00018 0.00025 129 8D+1 0.00032 0.00625 -0.01352 -0.00022 0.00018 130 8D-1 -0.00219 -0.00290 -0.05757 -0.00086 0.00296 131 8D+2 0.00103 0.01256 0.02798 -0.00023 -0.00129 132 8D-2 0.00010 -0.00259 0.00194 -0.00023 -0.00073 133 7 Cu 1S 0.00100 -0.00170 0.00917 -0.00035 -0.00040 134 2S -0.00138 -0.14546 -0.04849 0.00030 -0.00031 135 3S 0.01036 -0.07713 0.04044 -0.00712 -0.00524 136 4PX 0.00036 -0.00103 0.00439 0.00135 -0.00080 137 4PY 0.00032 0.00023 0.01006 -0.00062 0.00145 138 4PZ 0.00042 -0.00176 0.00358 -0.00092 -0.00098 139 5PX 0.00183 0.00930 0.01844 -0.00577 0.00034 140 5PY 0.00168 0.00647 0.00746 -0.00026 -0.00578 141 5PZ 0.00231 0.01217 0.02507 -0.00031 0.00053 142 6PX 0.00038 0.00443 0.00052 0.00017 0.00114 143 6PY 0.00065 0.00298 0.00269 0.00033 0.00028 144 6PZ 0.00026 0.00766 0.00124 0.00216 0.00174 145 7D 0 -0.00031 -0.00612 -0.00071 -0.00335 -0.00168 146 7D+1 -0.00117 -0.01897 -0.01344 0.00233 -0.00042 147 7D-1 -0.00071 -0.01851 -0.05035 -0.00083 0.00096 148 7D+2 0.00010 -0.00295 -0.00981 0.00305 -0.00400 149 7D-2 -0.00068 -0.01418 -0.03396 0.00001 0.00176 150 8D 0 -0.00006 -0.00179 0.00042 -0.00119 -0.00055 151 8D+1 -0.00026 -0.00540 -0.00312 0.00057 -0.00021 152 8D-1 -0.00003 -0.00542 -0.01738 -0.00054 0.00023 153 8D+2 0.00008 -0.00098 -0.00337 0.00098 -0.00131 154 8D-2 -0.00008 -0.00409 -0.01156 -0.00007 0.00048 155 8 Cu 1S 0.00044 -0.00199 -0.00567 -0.00170 -0.00079 156 2S -0.00185 -0.00675 0.00031 0.01365 0.00776 157 3S -0.00578 -0.00057 -0.00832 -0.01565 -0.01409 158 4PX 0.00147 -0.00931 0.01993 -0.00050 -0.00172 159 4PY 0.00147 -0.00899 0.01047 -0.00168 0.00064 160 4PZ -0.00044 -0.01444 -0.00213 -0.00004 -0.00024 161 5PX -0.00175 0.02717 0.01092 -0.00297 0.00197 162 5PY -0.00063 0.02640 0.00249 0.00068 -0.00294 163 5PZ 0.00207 0.04190 0.02334 -0.00112 -0.00036 164 6PX 0.00026 0.00909 0.01580 -0.00274 -0.00977 165 6PY 0.00038 0.00744 0.01522 -0.00852 0.00254 166 6PZ 0.00120 0.00065 0.01698 0.00213 -0.00064 167 7D 0 0.00329 0.04969 0.06971 -0.00325 -0.00169 168 7D+1 -0.00101 -0.00957 -0.06733 -0.00036 0.00152 169 7D-1 -0.00103 0.00419 -0.02730 0.00185 -0.00157 170 7D+2 -0.00176 0.00002 -0.04880 0.00130 0.00134 171 7D-2 -0.00526 -0.00767 -0.17018 0.00447 0.00423 172 8D 0 0.00124 0.01523 0.02169 -0.00121 -0.00081 173 8D+1 -0.00017 -0.00268 -0.02246 -0.00010 0.00028 174 8D-1 -0.00036 0.00148 -0.00812 0.00083 -0.00024 175 8D+2 -0.00075 -0.00004 -0.01585 0.00097 0.00058 176 8D-2 -0.00198 -0.00240 -0.05707 0.00248 0.00250 177 9 C 1S -0.00042 0.01229 -0.02218 0.00044 0.00073 178 2S 0.00150 -0.02707 0.04118 -0.00113 -0.00001 179 3S 0.00376 -0.05834 -0.00398 -0.00028 -0.01411 180 4PX -0.00031 -0.00817 -0.03894 -0.00212 -0.00318 181 4PY -0.00211 -0.02388 -0.01948 -0.00124 0.00029 182 4PZ -0.00113 -0.03142 -0.05827 0.00110 -0.00634 183 5PX -0.00034 -0.00355 -0.00636 -0.00030 -0.00180 184 5PY 0.00096 -0.00498 0.00613 -0.00064 -0.00029 185 5PZ -0.00082 -0.01162 -0.01031 -0.00195 -0.00314 186 10 O 1S -0.00047 -0.00359 -0.01054 -0.00009 0.00014 187 2S 0.00089 0.00766 0.01964 0.00044 -0.00102 188 3S -0.00117 0.01568 0.00917 -0.00048 0.00206 189 4PX -0.00009 0.01238 -0.01442 0.00229 0.00458 190 4PY 0.00387 0.01755 0.05076 0.00069 -0.00296 191 4PZ -0.00043 0.03766 0.01026 -0.00048 0.00833 192 5PX 0.00009 0.00535 -0.00427 0.00082 0.00317 193 5PY 0.00050 0.00961 0.01197 0.00045 -0.00023 194 5PZ -0.00014 0.01885 0.00843 -0.00028 0.00648 6 7 8 9 10 6 4PZ 1.99116 7 5PX 0.01082 0.04182 8 5PY 0.01175 -0.00147 0.03900 9 5PZ 0.05018 -0.00188 -0.00097 0.04076 10 6PX 0.01841 0.00615 0.00251 -0.00256 0.01631 11 6PY 0.01726 -0.00087 0.00417 0.00083 -0.00702 12 6PZ -0.01837 -0.00149 0.00330 0.00331 -0.00116 13 7D 0 -0.00048 -0.05214 -0.03826 0.07769 -0.04866 14 7D+1 -0.00295 0.04591 -0.00891 0.01101 0.04240 15 7D-1 -0.00165 -0.00604 0.03945 0.03525 -0.01760 16 7D+2 0.00087 0.06142 -0.07415 0.00755 0.06668 17 7D-2 0.00129 0.02497 0.04593 -0.00756 0.04963 18 8D 0 -0.00154 -0.01708 -0.01245 0.02485 -0.01584 19 8D+1 -0.00238 0.01432 -0.00264 0.00265 0.01395 20 8D-1 -0.00217 -0.00188 0.01244 0.01123 -0.00598 21 8D+2 0.00045 0.01983 -0.02438 0.00263 0.02209 22 8D-2 -0.00008 0.00770 0.01485 -0.00249 0.01685 23 2 Cu 1S 0.00384 -0.00115 -0.00065 0.00331 0.00023 24 2S 0.02549 0.02197 0.00287 -0.04900 0.00487 25 3S 0.06520 0.00685 0.01070 0.00786 -0.00798 26 4PX 0.00065 -0.00482 0.00192 -0.01422 0.01159 27 4PY 0.00078 0.00438 -0.00848 -0.00533 -0.00127 28 4PZ 0.00289 -0.00007 0.00299 0.01100 0.02248 29 5PX -0.00645 0.00830 -0.00664 0.00252 0.00210 30 5PY -0.00078 -0.00826 0.01140 0.00193 0.00537 31 5PZ 0.01296 -0.00552 -0.00300 0.01976 -0.00457 32 6PX -0.01448 0.00067 0.00246 -0.00089 -0.00459 33 6PY -0.01235 0.00321 0.00041 0.00135 0.00509 34 6PZ -0.00068 0.00244 0.00523 0.01278 -0.00140 35 7D 0 0.02862 0.03558 -0.03358 -0.13407 0.00815 36 7D+1 -0.01211 0.06899 -0.00005 0.06076 -0.00503 37 7D-1 0.00517 0.00035 0.06255 -0.02920 -0.00263 38 7D+2 0.00072 0.00594 -0.02082 0.00133 -0.02554 39 7D-2 -0.00093 0.01305 0.00198 0.00842 0.01336 40 8D 0 0.00501 0.01195 -0.01104 -0.04409 0.00245 41 8D+1 -0.00238 0.02284 -0.00002 0.01991 -0.00179 42 8D-1 0.00162 0.00009 0.02025 -0.01007 -0.00028 43 8D+2 -0.00019 0.00170 -0.00669 0.00047 -0.00817 44 8D-2 -0.00052 0.00433 0.00070 0.00306 0.00456 45 3 Cu 1S -0.00151 0.00161 0.00204 0.00182 0.00018 46 2S 0.01157 -0.01552 0.03698 -0.03235 0.00491 47 3S -0.00818 0.00541 0.02150 0.00217 -0.00161 48 4PX -0.00175 -0.00201 0.00142 0.00317 0.00565 49 4PY 0.00031 -0.00042 -0.00202 -0.00127 -0.00171 50 4PZ -0.00057 0.00368 0.00144 0.00047 -0.00968 51 5PX 0.00299 0.01442 -0.00047 -0.00619 0.00217 52 5PY -0.00171 -0.00381 0.00622 -0.00233 0.00273 53 5PZ 0.00082 -0.00544 0.00259 0.01040 0.00034 54 6PX -0.01011 -0.00096 -0.00176 -0.00078 -0.00101 55 6PY 0.00206 -0.00279 0.00294 -0.00473 -0.00069 56 6PZ -0.00144 -0.00065 -0.00299 0.00021 -0.00181 57 7D 0 0.00297 0.00824 -0.00433 -0.01223 0.01546 58 7D+1 0.00537 -0.01138 0.00353 -0.00476 0.00082 59 7D-1 -0.00183 -0.00069 -0.00392 0.00480 0.00198 60 7D+2 0.00300 -0.00563 -0.00592 0.00356 -0.01471 61 7D-2 0.00094 0.00734 -0.00166 -0.00329 -0.00468 62 8D 0 0.00201 0.00251 -0.00146 -0.00408 0.00515 63 8D+1 0.00362 -0.00402 0.00102 -0.00211 0.00047 64 8D-1 -0.00076 -0.00036 -0.00100 0.00100 0.00077 65 8D+2 0.00096 -0.00187 -0.00183 0.00115 -0.00491 66 8D-2 0.00039 0.00194 -0.00035 -0.00131 -0.00184 67 4 Cu 1S 0.00155 0.00325 -0.00143 0.00029 0.00108 68 2S 0.00463 -0.05174 0.01593 0.00159 0.01177 69 3S 0.03221 0.00761 0.01043 0.00766 0.03072 70 4PX -0.00075 0.01159 -0.00145 0.00734 -0.00421 71 4PY -0.00079 -0.01219 -0.00542 0.00030 -0.00750 72 4PZ 0.00097 -0.00469 0.00406 -0.00837 -0.01301 73 5PX 0.01246 0.01978 -0.00306 -0.00256 0.01240 74 5PY 0.00116 0.00333 0.00823 -0.00644 -0.00428 75 5PZ -0.00536 0.00410 -0.00845 0.01116 -0.00130 76 6PX 0.00610 0.01224 0.00420 0.00533 0.00425 77 6PY -0.00559 -0.00124 0.00145 0.00167 0.00206 78 6PZ 0.01165 0.00436 0.00384 0.00168 0.00417 79 7D 0 -0.00987 0.05722 -0.01604 0.05916 0.01284 80 7D+1 -0.01112 -0.05743 0.00488 0.05664 -0.00774 81 7D-1 0.00028 0.00896 0.02070 0.00412 0.00361 82 7D+2 0.00424 -0.11698 0.01010 -0.03911 -0.01162 83 7D-2 -0.00018 0.03443 0.06131 0.00176 -0.01190 84 8D 0 -0.00383 0.01887 -0.00518 0.01927 0.00403 85 8D+1 -0.00484 -0.01897 0.00166 0.01894 -0.00272 86 8D-1 0.00011 0.00306 0.00674 0.00130 0.00073 87 8D+2 0.00165 -0.03870 0.00330 -0.01293 -0.00385 88 8D-2 0.00003 0.01078 0.01992 0.00049 -0.00480 89 5 Cu 1S 0.00049 0.00070 0.00279 0.00029 -0.00049 90 2S -0.00042 -0.00088 -0.05568 0.01220 -0.00950 91 3S 0.03298 0.01175 0.04023 0.00570 0.00471 92 4PX -0.00130 -0.00950 -0.00140 0.00411 0.01072 93 4PY -0.00125 0.00435 0.01061 0.00061 0.00645 94 4PZ 0.00095 0.00258 -0.00766 -0.00612 -0.00290 95 5PX 0.00526 0.01359 0.00531 -0.01236 -0.00032 96 5PY 0.01534 0.00093 0.02174 0.00063 0.00481 97 5PZ -0.01087 -0.01068 0.00852 0.00167 0.00284 98 6PX 0.00158 -0.00176 -0.00184 0.00556 -0.01627 99 6PY 0.01033 0.00308 0.00079 0.00534 -0.00589 100 6PZ 0.01290 0.00382 -0.00126 0.00141 0.00299 101 7D 0 -0.00275 0.00166 0.05389 0.02422 0.01237 102 7D+1 -0.00134 0.00457 -0.02072 0.00818 0.01189 103 7D-1 -0.01382 -0.00560 -0.01142 0.05765 0.02798 104 7D+2 0.00109 0.05633 0.09030 0.01268 -0.00046 105 7D-2 -0.00040 0.04128 -0.05272 -0.00544 -0.03111 106 8D 0 -0.00168 0.00057 0.01771 0.00727 0.00385 107 8D+1 -0.00082 0.00108 -0.00612 0.00188 0.00393 108 8D-1 -0.00494 -0.00134 -0.00350 0.01858 0.00914 109 8D+2 -0.00043 0.01801 0.02933 0.00426 -0.00036 110 8D-2 0.00040 0.01296 -0.01683 -0.00147 -0.01054 111 6 Cu 1S -0.00178 0.00216 0.00079 0.00127 0.00137 112 2S 0.00713 0.03508 -0.03615 -0.02044 -0.00519 113 3S -0.01463 0.01677 -0.01962 0.00152 0.00846 114 4PX -0.00020 -0.00221 -0.00153 0.00021 -0.00395 115 4PY -0.00177 0.00066 -0.00295 0.00090 0.00130 116 4PZ 0.00009 0.00109 0.00116 -0.00255 -0.00332 117 5PX -0.00034 0.00766 0.00175 -0.00315 0.00257 118 5PY 0.00078 0.00315 0.01045 -0.00533 0.00443 119 5PZ -0.00324 -0.00160 -0.01192 0.01168 -0.00071 120 6PX -0.00146 0.00225 -0.00223 -0.00362 0.00577 121 6PY -0.00900 -0.00215 0.00034 -0.00045 0.00309 122 6PZ 0.00073 -0.00281 -0.00284 -0.00208 0.00165 123 7D 0 0.00022 -0.00116 0.01016 0.00005 -0.00289 124 7D+1 -0.00191 -0.00153 0.00812 0.01086 -0.01838 125 7D-1 0.00387 0.00746 0.01916 0.01026 0.00066 126 7D+2 -0.00195 0.00423 0.00712 -0.00706 0.00237 127 7D-2 0.00103 -0.00549 -0.00139 -0.00131 -0.00655 128 8D 0 0.00028 -0.00022 0.00294 -0.00003 -0.00107 129 8D+1 -0.00060 -0.00010 0.00284 0.00356 -0.00618 130 8D-1 0.00209 0.00237 0.00604 0.00338 -0.00015 131 8D+2 -0.00066 0.00125 0.00209 -0.00223 0.00056 132 8D-2 0.00014 -0.00163 -0.00097 -0.00062 -0.00238 133 7 Cu 1S -0.00040 -0.00194 -0.00135 -0.00251 -0.00036 134 2S 0.00062 -0.01134 -0.00857 -0.01487 -0.01254 135 3S -0.00896 -0.01259 -0.00031 -0.01886 -0.00259 136 4PX -0.00086 -0.00550 0.00084 -0.00039 -0.00372 137 4PY -0.00075 -0.00048 -0.00595 -0.00050 0.00117 138 4PZ 0.00100 0.00000 0.00132 -0.00582 0.00399 139 5PX -0.00049 0.01143 -0.00626 -0.00813 0.00031 140 5PY -0.00029 -0.00623 0.01356 -0.00810 0.00249 141 5PZ -0.00606 -0.00812 -0.00768 0.00825 -0.00108 142 6PX 0.00203 0.00080 0.00168 -0.00013 0.00221 143 6PY -0.00004 -0.00075 0.00087 -0.00072 -0.00033 144 6PZ 0.00144 0.00058 0.00097 0.00059 0.00041 145 7D 0 0.00420 0.01154 0.00561 -0.01441 0.00193 146 7D+1 -0.00023 -0.00316 0.00389 0.00821 0.00116 147 7D-1 0.00055 0.00891 0.01101 0.00900 -0.00687 148 7D+2 0.00009 -0.00962 0.01645 -0.00283 0.00200 149 7D-2 -0.00060 0.01068 0.00237 0.00747 0.00428 150 8D 0 0.00128 0.00362 0.00177 -0.00460 0.00073 151 8D+1 -0.00034 -0.00104 0.00128 0.00250 0.00064 152 8D-1 -0.00006 0.00304 0.00377 0.00305 -0.00238 153 8D+2 -0.00009 -0.00299 0.00525 -0.00081 0.00070 154 8D-2 -0.00045 0.00346 0.00097 0.00250 0.00178 155 8 Cu 1S -0.00095 0.00066 0.00108 0.00229 -0.00135 156 2S -0.01066 -0.03896 -0.02289 0.03023 -0.01485 157 3S -0.00738 -0.00901 -0.01642 0.01976 -0.02724 158 4PX -0.00019 -0.00244 0.00146 0.00066 -0.00441 159 4PY -0.00038 0.00040 -0.00369 0.00103 -0.00825 160 4PZ 0.00034 -0.00034 -0.00066 -0.00179 0.00116 161 5PX 0.00067 0.00849 -0.01142 0.00246 -0.00148 162 5PY 0.00028 -0.00588 0.01438 -0.00028 0.00117 163 5PZ -0.00190 -0.00099 -0.00321 0.00705 0.00166 164 6PX -0.00019 -0.00055 -0.00444 -0.00252 -0.00390 165 6PY -0.00248 0.00075 0.00208 -0.00298 0.00150 166 6PZ -0.00470 -0.00546 -0.00337 0.00065 -0.00491 167 7D 0 -0.00139 0.00075 0.00544 0.00213 0.00595 168 7D+1 -0.00017 0.01157 0.00586 -0.00224 0.00650 169 7D-1 -0.00059 0.00135 0.00721 -0.00146 0.01109 170 7D+2 -0.00002 -0.00009 0.01744 0.00219 -0.01308 171 7D-2 -0.00110 0.01389 0.01274 0.00844 0.01533 172 8D 0 -0.00045 0.00038 0.00197 0.00076 0.00197 173 8D+1 -0.00011 0.00351 0.00188 -0.00031 0.00192 174 8D-1 -0.00031 0.00019 0.00185 -0.00042 0.00394 175 8D+2 0.00001 -0.00001 0.00532 0.00067 -0.00420 176 8D-2 -0.00048 0.00462 0.00434 0.00275 0.00574 177 9 C 1S 0.00046 0.00094 0.00655 -0.00038 0.00455 178 2S -0.00160 -0.00347 -0.01254 -0.00126 -0.01061 179 3S 0.00311 0.00021 -0.00203 -0.00065 -0.00348 180 4PX 0.00226 0.00717 0.01692 -0.00693 -0.01822 181 4PY -0.00177 0.00150 0.01038 -0.00393 0.01041 182 4PZ 0.00050 -0.00261 0.02921 -0.00540 0.01199 183 5PX -0.00130 0.00132 0.00531 -0.00394 -0.00140 184 5PY 0.00001 0.00143 -0.00093 0.00275 -0.00063 185 5PZ -0.00114 -0.00329 0.00951 -0.00471 0.00275 186 10 O 1S -0.00011 -0.00002 0.00122 -0.00043 -0.00383 187 2S 0.00063 0.00020 -0.00126 0.00056 0.00820 188 3S -0.00095 0.00075 0.00584 -0.00018 0.01327 189 4PX -0.00201 -0.00440 -0.00682 0.00452 -0.04640 190 4PY 0.00134 -0.00276 -0.01878 0.00645 -0.01919 191 4PZ 0.00000 0.00253 -0.01671 0.00009 0.00529 192 5PX -0.00118 -0.00286 -0.00445 0.00339 -0.02058 193 5PY 0.00035 -0.00113 -0.00260 0.00099 -0.00450 194 5PZ -0.00061 0.00258 -0.01013 0.00100 0.00192 11 12 13 14 15 11 6PY 0.02191 12 6PZ -0.01043 0.01858 13 7D 0 -0.03622 0.07441 1.49217 14 7D+1 -0.01650 0.01779 0.00990 1.50479 15 7D-1 0.03444 0.05078 0.00137 -0.00165 1.50937 16 7D+2 -0.06864 0.00290 -0.00246 0.00258 -0.00261 17 7D-2 0.03476 -0.01987 -0.00575 0.00188 0.00228 18 8D 0 -0.01193 0.02448 0.49225 0.00320 0.00029 19 8D+1 -0.00549 0.00610 0.00309 0.49801 -0.00017 20 8D-1 0.01151 0.01709 0.00017 -0.00068 0.49857 21 8D+2 -0.02248 0.00094 -0.00074 -0.00019 0.00023 22 8D-2 0.01140 -0.00674 -0.00096 0.00039 0.00010 23 2 Cu 1S -0.00013 0.00129 0.00135 0.00000 0.00119 24 2S -0.00969 0.01742 0.05948 -0.03901 -0.00436 25 3S -0.01326 0.03354 0.23182 -0.05548 0.09278 26 4PX -0.00687 -0.00761 0.00868 0.01066 0.00098 27 4PY 0.01739 -0.01112 -0.00528 0.00234 0.01281 28 4PZ 0.01222 -0.00333 -0.02956 0.01202 -0.00440 29 5PX 0.00386 -0.00637 -0.06363 -0.05145 -0.00571 30 5PY -0.00073 -0.00025 0.01094 -0.00536 -0.07971 31 5PZ 0.00212 0.01060 0.13311 -0.05577 0.02550 32 6PX 0.00565 -0.00008 -0.01258 -0.00664 0.00843 33 6PY -0.01283 0.00721 -0.00283 0.01578 -0.01719 34 6PZ -0.00477 0.00600 -0.01175 -0.00063 0.00821 35 7D 0 0.00053 -0.01259 -0.03451 0.02678 -0.00875 36 7D+1 0.00364 -0.00091 0.02411 0.03522 0.00602 37 7D-1 0.00043 -0.01577 -0.01093 0.00663 0.04090 38 7D+2 0.03967 -0.00694 -0.00570 -0.01008 -0.00159 39 7D-2 -0.01701 0.01310 0.00312 0.00560 -0.00952 40 8D 0 0.00030 -0.00405 -0.00981 0.00397 -0.00057 41 8D+1 0.00126 -0.00084 0.00238 -0.00120 0.00140 42 8D-1 -0.00047 -0.00576 -0.00176 0.00159 -0.00016 43 8D+2 0.01306 -0.00224 -0.00088 -0.00093 0.00028 44 8D-2 -0.00534 0.00414 0.00085 0.00029 0.00006 45 3 Cu 1S 0.00140 -0.00012 -0.00304 -0.00367 0.00098 46 2S -0.00596 0.00566 -0.02124 0.00021 0.00074 47 3S 0.01840 -0.00799 -0.08046 -0.06360 0.04565 48 4PX -0.00253 -0.00958 -0.00373 -0.00317 0.00185 49 4PY -0.00380 0.00181 0.00004 -0.00099 0.00112 50 4PZ -0.00004 -0.00144 -0.00317 -0.00601 -0.00071 51 5PX 0.00255 0.00067 -0.00850 0.01356 -0.00210 52 5PY -0.00143 0.00385 0.00136 -0.00136 -0.00857 53 5PZ 0.00584 0.00039 0.01204 0.01077 0.01185 54 6PX 0.00307 -0.00282 -0.02088 0.00445 0.00398 55 6PY 0.00380 -0.00239 0.00363 0.00141 -0.00074 56 6PZ 0.00371 -0.00318 0.01157 -0.01570 -0.00299 57 7D 0 -0.00248 -0.00776 0.00976 -0.01726 -0.00341 58 7D+1 0.00523 0.01214 -0.01455 -0.00729 0.00243 59 7D-1 -0.00385 -0.00871 0.00764 -0.00043 0.00624 60 7D+2 -0.00017 0.00187 -0.01704 -0.00020 0.00252 61 7D-2 -0.00054 0.00293 -0.00230 0.00537 0.00873 62 8D 0 -0.00079 -0.00242 0.00683 -0.00275 -0.00120 63 8D+1 0.00153 0.00427 -0.00225 0.00519 -0.00009 64 8D-1 -0.00162 -0.00301 0.00227 -0.00135 0.00028 65 8D+2 -0.00003 0.00067 -0.00604 0.00095 0.00035 66 8D-2 -0.00040 0.00117 0.00001 0.00142 0.00262 67 4 Cu 1S -0.00029 0.00073 -0.00056 0.00086 0.00099 68 2S -0.00690 0.00947 -0.03482 0.00880 0.01468 69 3S -0.01806 0.00532 -0.10489 0.08602 -0.00435 70 4PX 0.02118 0.01098 0.01474 -0.01285 0.00263 71 4PY 0.01435 -0.00845 0.00217 0.00046 0.00136 72 4PZ 0.00096 0.01570 0.00401 0.01107 -0.00195 73 5PX -0.00315 0.00140 -0.06391 0.05971 -0.01297 74 5PY 0.00128 0.00429 -0.00113 -0.00582 -0.00379 75 5PZ 0.00498 -0.00173 -0.01547 -0.06478 0.01541 76 6PX -0.01073 0.00659 0.00665 -0.00410 -0.00831 77 6PY -0.01030 0.00777 0.01827 0.00448 -0.00643 78 6PZ 0.00395 -0.00581 -0.01450 -0.01346 -0.00982 79 7D 0 0.02760 -0.03045 -0.00822 0.01638 -0.00212 80 7D+1 -0.00927 0.01168 0.02530 0.03244 -0.00689 81 7D-1 -0.00140 0.00219 -0.00151 -0.00438 -0.01053 82 7D+2 0.02350 -0.02021 0.01084 -0.01848 0.00433 83 7D-2 -0.00572 -0.00356 -0.00667 0.01009 0.00766 84 8D 0 0.00915 -0.01009 -0.00254 -0.00011 -0.00028 85 8D+1 -0.00284 0.00340 0.00335 -0.00159 0.00008 86 8D-1 -0.00036 0.00106 -0.00047 0.00064 -0.00006 87 8D+2 0.00754 -0.00646 0.00393 -0.00261 0.00061 88 8D-2 -0.00221 -0.00095 -0.00305 0.00228 -0.00057 89 5 Cu 1S 0.00353 -0.00231 0.00021 0.00024 -0.00058 90 2S 0.01024 -0.01453 -0.02427 0.01705 -0.01484 91 3S 0.02277 0.00425 -0.13487 0.00732 0.08589 92 4PX -0.00582 0.00022 0.00840 -0.00230 -0.00110 93 4PY -0.00963 0.01632 0.01795 -0.00059 -0.00190 94 4PZ -0.00387 0.00848 -0.00247 0.00428 0.01350 95 5PX -0.00483 0.00469 -0.03611 0.00578 0.00300 96 5PY 0.01996 0.00196 -0.08799 0.00872 0.02913 97 5PZ -0.01161 0.00211 0.02615 -0.04045 -0.11178 98 6PX 0.01323 -0.00223 -0.00065 -0.00364 0.02998 99 6PY 0.02348 -0.01983 0.00263 -0.02626 -0.02398 100 6PZ 0.00699 -0.01365 -0.00625 -0.01563 -0.03929 101 7D 0 -0.00567 0.00807 -0.01814 0.00104 0.00032 102 7D+1 -0.03717 0.02408 0.00004 -0.01015 0.01083 103 7D-1 -0.01013 -0.01012 0.01228 0.00693 0.04039 104 7D+2 0.00663 0.01777 -0.01517 0.00438 -0.00026 105 7D-2 0.00239 0.02115 0.00189 0.00284 0.00048 106 8D 0 -0.00228 0.00281 -0.00323 0.00026 -0.00142 107 8D+1 -0.01276 0.00785 0.00047 -0.00055 -0.00213 108 8D-1 -0.00332 -0.00364 0.00185 -0.00070 0.00192 109 8D+2 0.00199 0.00579 -0.00493 0.00044 0.00024 110 8D-2 0.00066 0.00707 -0.00040 0.00104 0.00154 111 6 Cu 1S -0.00028 -0.00095 -0.00110 0.00033 -0.00567 112 2S -0.00377 -0.01306 -0.02337 0.01253 -0.01060 113 3S -0.00780 -0.02375 -0.02465 0.00389 -0.17249 114 4PX 0.00338 -0.00147 0.00051 0.00052 -0.00153 115 4PY -0.00004 -0.00936 -0.00106 0.00134 -0.00441 116 4PZ -0.00890 -0.00153 -0.00133 -0.00198 -0.00390 117 5PX 0.00198 0.00286 -0.00473 0.00594 0.00803 118 5PY -0.00406 0.00256 -0.00448 -0.00162 -0.01208 119 5PZ 0.00090 -0.00129 0.01516 -0.00073 -0.01801 120 6PX -0.00581 0.00104 -0.00005 0.00629 0.00062 121 6PY -0.00826 0.00455 -0.01416 0.01150 -0.01088 122 6PZ 0.00258 -0.00590 0.02565 -0.01616 -0.02182 123 7D 0 0.02338 -0.02030 0.01378 -0.00948 -0.00266 124 7D+1 0.01868 0.00469 0.00417 0.00381 0.00284 125 7D-1 0.02744 0.00439 -0.00257 0.00103 -0.01129 126 7D+2 0.01062 -0.00724 0.01011 -0.00118 0.00952 127 7D-2 -0.01453 0.01175 -0.00395 0.00998 -0.00077 128 8D 0 0.00798 -0.00704 0.00654 -0.00432 -0.00151 129 8D+1 0.00681 0.00127 0.00062 0.00112 0.00240 130 8D-1 0.00905 0.00211 0.00026 0.00091 0.00015 131 8D+2 0.00347 -0.00242 0.00438 -0.00065 0.00202 132 8D-2 -0.00488 0.00381 -0.00122 0.00339 -0.00103 133 7 Cu 1S -0.00046 -0.00038 0.00000 -0.00019 0.00010 134 2S -0.00444 -0.01584 -0.00611 -0.01721 -0.01512 135 3S -0.00384 -0.00281 -0.00065 0.00042 -0.00610 136 4PX 0.00279 0.00330 0.00293 -0.00231 0.00150 137 4PY -0.00264 0.00106 0.00210 0.00096 -0.00172 138 4PZ 0.00265 -0.00175 -0.00458 -0.00018 -0.00012 139 5PX -0.00202 0.00069 -0.01150 0.00512 -0.00917 140 5PY -0.00126 0.00278 -0.00839 -0.00761 -0.00320 141 5PZ -0.00096 -0.00026 0.01683 -0.00472 -0.00817 142 6PX -0.00077 0.00072 0.01590 -0.00843 -0.00199 143 6PY 0.00195 -0.00125 0.00683 0.00142 -0.00343 144 6PZ -0.00056 0.00264 -0.01857 0.00913 0.00710 145 7D 0 -0.00448 0.00275 -0.00712 0.00360 0.00028 146 7D+1 -0.00953 0.00646 0.00427 -0.00608 -0.00377 147 7D-1 0.01560 -0.00545 0.00052 -0.00381 -0.00297 148 7D+2 0.00611 -0.00457 -0.00033 0.00147 -0.00223 149 7D-2 0.00668 -0.00858 -0.00561 -0.00079 -0.00139 150 8D 0 -0.00172 0.00107 -0.00117 0.00110 -0.00040 151 8D+1 -0.00384 0.00274 0.00149 -0.00228 -0.00315 152 8D-1 0.00552 -0.00167 -0.00010 -0.00257 -0.00096 153 8D+2 0.00220 -0.00168 -0.00015 0.00080 -0.00094 154 8D-2 0.00224 -0.00290 -0.00233 -0.00132 -0.00135 155 8 Cu 1S 0.00020 0.00093 0.00334 -0.00096 -0.00103 156 2S 0.00199 -0.00979 0.04584 -0.01844 -0.00179 157 3S 0.00002 -0.00065 0.08701 -0.01620 0.00389 158 4PX -0.00908 -0.00087 0.00221 -0.00265 0.00053 159 4PY 0.00369 -0.00292 0.00292 0.00026 -0.00262 160 4PZ -0.00135 -0.00456 -0.00054 0.00028 0.00022 161 5PX -0.00161 -0.00011 0.00003 0.00756 -0.00192 162 5PY -0.00236 0.00554 0.00139 -0.00174 0.00859 163 5PZ 0.00318 0.00116 0.00446 0.00433 0.00262 164 6PX 0.00384 -0.00291 -0.00455 0.00377 0.00421 165 6PY -0.01067 0.00915 0.00094 0.00585 -0.00045 166 6PZ -0.00044 0.00423 -0.00064 0.00948 0.01800 167 7D 0 0.00990 -0.00836 -0.00609 0.00675 0.00531 168 7D+1 0.01638 -0.02133 -0.00024 0.00535 0.00768 169 7D-1 -0.00406 0.00119 0.00249 0.00718 0.00034 170 7D+2 0.03697 -0.00976 0.00016 -0.00336 0.00369 171 7D-2 0.01994 -0.00375 0.01061 -0.00477 -0.00304 172 8D 0 0.00355 -0.00296 -0.00188 0.00204 0.00227 173 8D+1 0.00609 -0.00748 -0.00119 0.00185 0.00378 174 8D-1 -0.00159 0.00016 0.00066 0.00283 -0.00104 175 8D+2 0.01216 -0.00339 0.00003 -0.00082 0.00071 176 8D-2 0.00649 -0.00119 0.00335 -0.00140 -0.00027 177 9 C 1S -0.00255 0.01094 -0.00131 0.00131 -0.00638 178 2S 0.01201 -0.02692 0.00316 -0.00640 0.00872 179 3S 0.00321 -0.01598 -0.00080 0.00493 0.06573 180 4PX 0.01401 0.00710 -0.01583 0.00176 0.01692 181 4PY -0.03760 0.02169 0.00414 -0.00320 0.00893 182 4PZ -0.00517 0.00084 -0.00705 -0.00789 0.02439 183 5PX -0.00070 0.00251 0.00451 -0.00582 -0.00918 184 5PY 0.00097 -0.00173 0.00213 0.01413 0.01347 185 5PZ -0.00506 0.00286 0.00053 -0.00578 0.00920 186 10 O 1S 0.01867 -0.01833 0.00067 -0.00025 0.00092 187 2S -0.03840 0.03827 -0.00217 -0.00071 -0.00218 188 3S -0.04884 0.04917 -0.00107 0.00636 -0.00633 189 4PX 0.03573 -0.00064 0.01498 -0.00219 -0.01559 190 4PY 0.05993 -0.04959 -0.00521 0.00065 -0.00409 191 4PZ 0.01136 -0.02555 0.00272 0.00888 -0.02109 192 5PX 0.01522 -0.00058 0.00781 0.00011 -0.00682 193 5PY 0.01709 -0.01312 -0.00427 0.00088 -0.00272 194 5PZ 0.00359 -0.01089 0.00355 0.00608 -0.01411 16 17 18 19 20 16 7D+2 1.49017 17 7D-2 0.00857 1.50302 18 8D 0 -0.00067 -0.00051 0.16249 19 8D+1 -0.00031 0.00061 0.00112 0.16518 20 8D-1 0.00002 0.00016 -0.00001 -0.00011 0.16498 21 8D+2 0.49218 0.00292 -0.00021 -0.00048 0.00039 22 8D-2 0.00289 0.49685 0.00016 0.00014 -0.00018 23 2 Cu 1S 0.00018 0.00073 0.00013 0.00005 0.00050 24 2S 0.01403 0.01852 0.01982 -0.01361 -0.00093 25 3S -0.00104 -0.02270 0.07607 -0.01876 0.03160 26 4PX -0.00583 0.00102 0.00360 0.00475 0.00040 27 4PY 0.00292 -0.00489 -0.00067 0.00053 0.00561 28 4PZ -0.00148 0.00161 -0.00503 0.00307 -0.00050 29 5PX 0.02582 0.00134 -0.02089 -0.01727 -0.00201 30 5PY -0.01067 0.03105 0.00366 -0.00177 -0.02659 31 5PZ 0.01056 -0.01046 0.04377 -0.01861 0.00845 32 6PX -0.01710 -0.00773 -0.00407 -0.00182 0.00291 33 6PY 0.01333 -0.00705 -0.00098 0.00534 -0.00558 34 6PZ -0.00925 -0.01668 -0.00421 -0.00015 0.00253 35 7D 0 0.00015 0.00001 -0.01041 0.00354 -0.00028 36 7D+1 -0.00677 0.00005 0.00197 -0.00112 0.00173 37 7D-1 -0.01148 -0.00915 -0.00228 0.00176 0.00002 38 7D+2 -0.00414 -0.00321 -0.00098 -0.00106 0.00080 39 7D-2 -0.00020 -0.01085 0.00117 0.00086 0.00026 40 8D 0 0.00133 -0.00043 -0.00292 -0.00050 0.00070 41 8D+1 0.00036 -0.00105 -0.00127 -0.00480 0.00038 42 8D-1 -0.00347 0.00114 -0.00014 0.00038 -0.00466 43 8D+2 0.00020 -0.00009 0.00002 0.00049 0.00051 44 8D-2 0.00105 -0.00035 0.00033 -0.00025 0.00119 45 3 Cu 1S -0.00201 0.00096 -0.00124 -0.00162 0.00021 46 2S -0.03385 0.01206 -0.00655 0.00069 0.00089 47 3S -0.06987 0.04952 -0.02600 -0.02023 0.01498 48 4PX -0.00170 -0.00207 -0.00163 -0.00243 0.00068 49 4PY 0.00098 0.00092 0.00009 -0.00004 0.00075 50 4PZ -0.00210 0.00194 -0.00203 -0.00387 -0.00015 51 5PX 0.00808 0.00906 -0.00260 0.00471 -0.00083 52 5PY -0.00552 -0.00631 0.00034 -0.00066 -0.00320 53 5PZ -0.00630 0.00409 0.00402 0.00403 0.00360 54 6PX 0.00931 -0.01341 -0.00697 0.00131 0.00144 55 6PY -0.00316 0.00323 0.00129 0.00047 -0.00011 56 6PZ -0.00272 0.00684 0.00372 -0.00549 -0.00106 57 7D 0 -0.01206 0.00844 0.00672 -0.00296 -0.00130 58 7D+1 -0.00170 -0.00167 -0.00199 0.00515 -0.00045 59 7D-1 0.00062 0.01073 0.00214 -0.00155 0.00067 60 7D+2 0.00040 -0.00618 -0.00648 0.00049 0.00006 61 7D-2 0.00374 -0.00101 -0.00067 0.00177 0.00276 62 8D 0 -0.00484 0.00312 0.00345 0.00009 -0.00047 63 8D+1 0.00020 -0.00023 0.00028 0.00448 -0.00052 64 8D-1 0.00047 0.00291 0.00062 -0.00094 -0.00046 65 8D+2 0.00068 -0.00275 -0.00230 0.00046 -0.00013 66 8D-2 0.00061 -0.00167 0.00003 0.00051 0.00083 67 4 Cu 1S 0.00123 0.00042 -0.00016 0.00019 0.00052 68 2S 0.05027 -0.03767 -0.01245 0.00252 0.00457 69 3S 0.21713 0.01129 -0.03479 0.02767 -0.00112 70 4PX -0.02396 0.00825 0.00263 -0.00263 0.00095 71 4PY 0.00732 0.01224 0.00075 0.00035 0.00051 72 4PZ -0.00987 0.00304 0.00085 0.00567 -0.00096 73 5PX 0.11431 -0.03854 -0.02100 0.01950 -0.00430 74 5PY -0.05729 -0.07146 -0.00033 -0.00189 -0.00129 75 5PZ 0.03235 -0.00710 -0.00543 -0.02157 0.00487 76 6PX -0.00236 0.00679 0.00235 -0.00157 -0.00292 77 6PY -0.00577 -0.01096 0.00597 0.00170 -0.00221 78 6PZ -0.00988 0.02278 -0.00446 -0.00433 -0.00340 79 7D 0 0.01160 0.00019 -0.00254 -0.00037 -0.00028 80 7D+1 -0.01490 0.00849 0.00315 -0.00170 0.00085 81 7D-1 0.00354 0.01185 -0.00032 0.00103 -0.00039 82 7D+2 -0.02642 0.02024 0.00365 -0.00328 0.00081 83 7D-2 0.01369 0.03961 -0.00262 0.00209 -0.00020 84 8D 0 0.00392 -0.00038 -0.00079 -0.00201 0.00006 85 8D+1 -0.00169 0.00170 -0.00069 -0.00481 0.00110 86 8D-1 0.00010 0.00008 -0.00008 0.00106 0.00105 87 8D+2 -0.00776 0.00247 0.00133 0.00011 -0.00002 88 8D-2 -0.00061 0.00071 -0.00118 0.00032 -0.00111 89 5 Cu 1S -0.00002 -0.00037 -0.00001 0.00005 -0.00044 90 2S -0.05632 0.01163 -0.00871 0.00424 -0.00523 91 3S -0.19525 0.13210 -0.04344 0.00320 0.02746 92 4PX 0.00831 0.01266 0.00212 -0.00074 -0.00010 93 4PY 0.03010 -0.01511 0.00381 0.00024 0.00006 94 4PZ 0.00189 -0.00186 -0.00155 0.00175 0.00612 95 5PX -0.03454 -0.10626 -0.01185 0.00144 0.00156 96 5PY -0.14395 0.09484 -0.02914 0.00281 0.01033 97 5PZ 0.01437 -0.00597 0.00817 -0.01378 -0.03689 98 6PX -0.02276 -0.06880 -0.00055 -0.00111 0.01066 99 6PY 0.01815 -0.00458 0.00071 -0.00908 -0.00759 100 6PZ 0.00960 0.03591 -0.00184 -0.00537 -0.01303 101 7D 0 -0.01861 0.00620 -0.00516 0.00049 -0.00136 102 7D+1 0.00060 0.00269 -0.00013 -0.00039 0.00034 103 7D-1 0.00880 -0.00212 0.00352 -0.00015 0.00194 104 7D+2 -0.02462 0.02462 -0.00620 0.00080 -0.00005 105 7D-2 0.03426 0.02766 0.00023 0.00141 0.00026 106 8D 0 -0.00539 0.00075 -0.00077 0.00018 -0.00091 107 8D+1 -0.00078 -0.00076 0.00013 0.00084 -0.00179 108 8D-1 0.00086 0.00197 0.00044 -0.00108 -0.00320 109 8D+2 -0.00717 0.00270 -0.00201 -0.00007 0.00005 110 8D-2 0.00411 -0.00168 -0.00027 0.00049 0.00056 111 6 Cu 1S 0.00321 -0.00018 -0.00037 0.00004 -0.00215 112 2S 0.03813 -0.01510 -0.00722 0.00359 -0.00337 113 3S 0.09888 0.04080 -0.00837 0.00004 -0.05722 114 4PX -0.00103 0.00054 0.00025 0.00021 -0.00070 115 4PY 0.00189 -0.00173 -0.00017 0.00025 -0.00235 116 4PZ 0.00312 0.00132 -0.00063 -0.00068 -0.00258 117 5PX 0.00118 0.00149 -0.00151 0.00181 0.00251 118 5PY 0.00337 0.01200 -0.00146 -0.00075 -0.00397 119 5PZ 0.00761 0.00474 0.00455 -0.00078 -0.00570 120 6PX 0.00226 0.01740 0.00023 0.00225 -0.00012 121 6PY -0.01244 0.00277 -0.00466 0.00387 -0.00406 122 6PZ 0.01811 0.02155 0.00843 -0.00555 -0.00734 123 7D 0 0.01360 0.00438 0.00619 -0.00389 -0.00158 124 7D+1 -0.00031 0.00781 0.00076 0.00090 0.00258 125 7D-1 0.01080 -0.00218 0.00022 0.00105 0.00025 126 7D+2 -0.00159 0.00297 0.00454 0.00005 0.00200 127 7D-2 -0.00756 0.00452 -0.00205 0.00343 -0.00098 128 8D 0 0.00538 0.00174 0.00270 -0.00173 -0.00072 129 8D+1 -0.00064 0.00394 -0.00003 0.00019 0.00143 130 8D-1 0.00333 -0.00244 0.00043 0.00057 0.00157 131 8D+2 0.00024 0.00026 0.00185 -0.00005 0.00027 132 8D-2 -0.00331 0.00125 -0.00065 0.00118 -0.00062 133 7 Cu 1S 0.00018 -0.00005 0.00010 0.00021 0.00036 134 2S -0.00241 -0.01232 -0.00148 -0.00452 -0.00419 135 3S -0.00303 -0.00411 0.00072 0.00183 -0.00173 136 4PX -0.00341 -0.00029 0.00107 -0.00055 0.00085 137 4PY 0.00387 -0.00204 0.00077 0.00053 -0.00048 138 4PZ -0.00021 0.00150 -0.00138 0.00017 0.00032 139 5PX 0.01160 -0.00801 -0.00353 0.00177 -0.00297 140 5PY -0.01567 0.00190 -0.00271 -0.00242 -0.00076 141 5PZ 0.00221 -0.00868 0.00543 -0.00124 -0.00275 142 6PX -0.01122 0.01656 0.00536 -0.00279 -0.00089 143 6PY 0.01578 -0.00979 0.00221 0.00037 -0.00098 144 6PZ -0.00449 -0.00313 -0.00613 0.00316 0.00241 145 7D 0 0.00068 -0.00488 -0.00138 0.00128 -0.00030 146 7D+1 0.00216 -0.00177 0.00133 -0.00219 -0.00321 147 7D-1 -0.00313 -0.00097 0.00003 -0.00260 -0.00124 148 7D+2 -0.00670 0.00317 0.00001 0.00084 -0.00078 149 7D-2 0.00334 -0.00455 -0.00204 -0.00146 -0.00150 150 8D 0 0.00020 -0.00231 -0.00005 0.00042 -0.00029 151 8D+1 0.00111 -0.00209 0.00049 -0.00073 -0.00172 152 8D-1 -0.00126 -0.00114 -0.00008 -0.00129 -0.00031 153 8D+2 -0.00129 0.00116 -0.00001 0.00038 -0.00032 154 8D-2 0.00120 -0.00133 -0.00082 -0.00083 -0.00078 155 8 Cu 1S -0.00143 -0.00531 0.00119 -0.00042 -0.00056 156 2S -0.00211 -0.00695 0.01400 -0.00595 -0.00080 157 3S -0.04795 -0.17850 0.02733 -0.00595 0.00196 158 4PX -0.00079 -0.00480 0.00094 -0.00098 -0.00030 159 4PY -0.00124 -0.00261 0.00102 0.00008 -0.00102 160 4PZ -0.00100 -0.00232 -0.00009 0.00016 -0.00004 161 5PX 0.00455 -0.02660 -0.00032 0.00195 -0.00037 162 5PY -0.01050 -0.00755 0.00029 -0.00064 0.00264 163 5PZ 0.00187 0.00166 0.00128 0.00109 0.00049 164 6PX 0.01210 -0.03597 -0.00173 0.00109 0.00177 165 6PY -0.02735 0.00426 0.00048 0.00214 -0.00049 166 6PZ 0.00514 -0.01923 -0.00034 0.00343 0.00619 167 7D 0 0.00473 0.00799 -0.00145 0.00241 0.00300 168 7D+1 0.00433 -0.00712 -0.00042 0.00115 0.00366 169 7D-1 -0.00732 0.00204 0.00098 0.00281 -0.00051 170 7D+2 0.01773 -0.01270 0.00040 -0.00033 0.00027 171 7D-2 -0.00426 -0.00858 0.00335 -0.00149 -0.00001 172 8D 0 0.00123 0.00261 -0.00043 0.00071 0.00118 173 8D+1 0.00148 -0.00247 -0.00054 0.00033 0.00166 174 8D-1 -0.00176 0.00142 0.00028 0.00109 -0.00065 175 8D+2 0.00880 -0.00486 0.00013 -0.00002 -0.00007 176 8D-2 -0.00011 0.00144 0.00107 -0.00046 0.00026 177 9 C 1S -0.00544 -0.00221 -0.00023 0.00045 -0.00156 178 2S 0.01313 -0.00011 0.00051 -0.00199 0.00234 179 3S 0.01877 0.04240 0.00005 0.00234 0.02198 180 4PX -0.00464 0.00561 -0.00497 0.00069 0.00542 181 4PY 0.01266 0.00091 0.00268 -0.00018 0.00406 182 4PZ -0.00650 0.02272 -0.00213 -0.00210 0.00811 183 5PX 0.01021 0.01411 0.00157 -0.00188 -0.00337 184 5PY -0.00029 0.00433 0.00068 0.00488 0.00381 185 5PZ 0.00768 -0.01444 0.00019 -0.00174 0.00298 186 10 O 1S 0.00180 -0.00014 0.00044 0.00001 0.00029 187 2S -0.00456 0.00117 -0.00116 -0.00041 -0.00056 188 3S -0.00851 -0.00421 -0.00041 0.00221 -0.00193 189 4PX 0.00313 -0.00144 0.00478 -0.00069 -0.00405 190 4PY -0.01173 0.00294 -0.00336 -0.00076 -0.00341 191 4PZ 0.00179 -0.02134 0.00023 0.00286 -0.00561 192 5PX 0.00174 -0.00462 0.00251 0.00005 -0.00168 193 5PY -0.00956 0.00107 -0.00178 0.00005 -0.00155 194 5PZ 0.00234 -0.01213 0.00092 0.00198 -0.00402 21 22 23 24 25 21 8D+2 0.16265 22 8D-2 0.00107 0.16450 23 2 Cu 1S -0.00001 0.00041 2.01026 24 2S 0.00397 0.00585 0.01947 0.30585 25 3S -0.00031 -0.00770 0.01810 0.13478 0.23828 26 4PX -0.00222 0.00024 0.00638 0.02233 -0.09817 27 4PY 0.00108 -0.00204 0.00394 0.01355 -0.06128 28 4PZ -0.00075 0.00066 -0.00407 -0.01417 0.06277 29 5PX 0.00831 0.00035 -0.00575 -0.01841 -0.05494 30 5PY -0.00335 0.01031 -0.00321 -0.00836 -0.02550 31 5PZ 0.00347 -0.00361 0.00331 0.00897 0.02706 32 6PX -0.00559 -0.00268 -0.00323 0.01186 -0.00271 33 6PY 0.00412 -0.00236 -0.00151 0.01407 0.00286 34 6PZ -0.00300 -0.00573 0.00150 -0.01029 -0.00055 35 7D 0 0.00106 0.00010 -0.00040 -0.00390 -0.00260 36 7D+1 0.00041 -0.00056 -0.00168 -0.00573 -0.00795 37 7D-1 -0.00327 0.00119 -0.00111 -0.00484 -0.05298 38 7D+2 -0.00006 -0.00064 0.00068 0.00612 0.00949 39 7D-2 0.00075 -0.00051 0.00159 0.00602 0.01028 40 8D 0 0.00077 -0.00012 -0.00022 -0.00102 -0.00074 41 8D+1 0.00102 -0.00054 -0.00080 0.00006 -0.00236 42 8D-1 -0.00098 0.00183 -0.00053 -0.00005 -0.01862 43 8D+2 0.00051 0.00013 0.00040 0.00141 0.00311 44 8D-2 0.00065 0.00093 0.00077 0.00007 0.00315 45 3 Cu 1S -0.00079 0.00023 -0.00182 -0.00264 -0.00333 46 2S -0.01068 0.00433 -0.00273 0.14155 0.05146 47 3S -0.02272 0.01627 -0.00598 0.03434 -0.02072 48 4PX -0.00063 -0.00067 -0.00330 -0.02523 -0.04917 49 4PY 0.00044 0.00054 0.00136 0.00325 0.03136 50 4PZ -0.00065 0.00038 -0.00155 -0.00439 -0.03537 51 5PX 0.00242 0.00283 -0.00406 0.04940 -0.00982 52 5PY -0.00192 -0.00230 0.00041 0.00892 0.00751 53 5PZ -0.00218 0.00136 -0.00057 -0.00717 -0.00740 54 6PX 0.00310 -0.00458 -0.00171 -0.01945 -0.04030 55 6PY -0.00085 0.00112 0.00013 0.00068 -0.00414 56 6PZ -0.00085 0.00230 -0.00015 -0.00072 0.00461 57 7D 0 -0.00485 0.00260 -0.00050 -0.03680 -0.10865 58 7D+1 0.00031 -0.00036 0.00038 0.00068 0.09354 59 7D-1 -0.00033 0.00330 -0.00114 -0.02085 -0.03963 60 7D+2 0.00059 -0.00269 0.00102 0.06555 0.19481 61 7D-2 0.00055 -0.00140 -0.00034 0.00312 -0.07879 62 8D 0 -0.00191 0.00097 -0.00006 -0.01267 -0.03598 63 8D+1 0.00030 0.00000 -0.00003 -0.00006 0.02966 64 8D-1 -0.00003 0.00089 -0.00043 -0.00549 -0.01370 65 8D+2 0.00038 -0.00116 0.00016 0.02232 0.06458 66 8D-2 -0.00007 -0.00100 0.00003 0.00134 -0.02480 67 4 Cu 1S 0.00012 0.00030 0.00063 -0.00211 -0.00544 68 2S 0.01686 -0.01196 -0.00209 -0.00340 -0.03806 69 3S 0.07187 0.00453 -0.00547 -0.03889 -0.04579 70 4PX -0.00417 0.00230 0.00142 -0.01364 0.01400 71 4PY 0.00330 0.00508 -0.00073 -0.01058 -0.01093 72 4PZ -0.00200 0.00094 -0.00098 0.00810 -0.00594 73 5PX 0.03771 -0.01269 -0.00081 0.03235 -0.00163 74 5PY -0.01890 -0.02391 0.00200 0.03408 0.02520 75 5PZ 0.01071 -0.00238 0.00077 -0.02026 -0.00505 76 6PX -0.00100 0.00217 0.00072 0.00496 0.02052 77 6PY -0.00198 -0.00336 0.00126 0.00449 0.01574 78 6PZ -0.00328 0.00764 -0.00016 0.00179 -0.00389 79 7D 0 0.00404 0.00003 -0.00048 -0.02307 -0.01986 80 7D+1 -0.00219 0.00191 0.00348 -0.00561 0.08727 81 7D-1 0.00016 0.00068 -0.00011 -0.00443 0.02481 82 7D+2 -0.00802 0.00284 -0.00376 -0.03880 -0.10799 83 7D-2 -0.00090 0.00061 0.00052 0.01799 0.00484 84 8D 0 0.00136 -0.00016 -0.00015 -0.00692 -0.00630 85 8D+1 0.00037 0.00026 0.00142 -0.00176 0.02878 86 8D-1 -0.00031 -0.00109 -0.00014 -0.00140 0.00908 87 8D+2 -0.00235 -0.00050 -0.00142 -0.01218 -0.03529 88 8D-2 -0.00207 -0.00401 0.00021 0.00562 0.00104 89 5 Cu 1S -0.00021 -0.00023 0.00077 -0.00166 -0.00675 90 2S -0.01883 0.00353 -0.00199 0.00122 -0.06797 91 3S -0.06359 0.04261 -0.00708 -0.03463 -0.03631 92 4PX 0.00184 0.00621 0.00031 -0.01800 -0.00243 93 4PY 0.00640 -0.00346 0.00086 -0.01109 -0.00108 94 4PZ -0.00028 -0.00014 -0.00096 0.01117 -0.00166 95 5PX -0.01175 -0.03534 0.00154 0.06164 0.02853 96 5PY -0.04721 0.03180 -0.00317 0.00839 -0.00994 97 5PZ 0.00497 -0.00161 0.00348 -0.00945 0.01580 98 6PX -0.00752 -0.02332 0.00018 -0.02400 -0.00253 99 6PY 0.00610 -0.00110 -0.00013 -0.00862 -0.00180 100 6PZ 0.00344 0.01247 0.00009 -0.00120 -0.00696 101 7D 0 -0.00741 0.00291 -0.00103 -0.01220 -0.03162 102 7D+1 -0.00187 0.00066 0.00154 0.00702 0.02109 103 7D-1 0.00191 0.00016 0.00182 -0.01804 0.03312 104 7D+2 -0.00960 0.00366 0.00155 0.02872 0.07206 105 7D-2 0.00665 -0.00111 -0.00164 -0.00473 -0.02003 106 8D 0 -0.00221 0.00046 -0.00045 -0.00358 -0.00946 107 8D+1 -0.00092 -0.00029 0.00081 0.00308 0.00721 108 8D-1 -0.00003 0.00092 0.00085 -0.00665 0.00830 109 8D+2 -0.00283 -0.00059 0.00068 0.00840 0.02311 110 8D-2 -0.00019 -0.00401 -0.00082 -0.00251 -0.00635 111 6 Cu 1S 0.00113 -0.00023 -0.00164 -0.00256 -0.00487 112 2S 0.01173 -0.00486 -0.00278 0.14556 0.00182 113 3S 0.03210 0.01469 -0.00424 0.05113 -0.05657 114 4PX -0.00029 0.00030 0.00043 -0.00438 0.01609 115 4PY 0.00089 -0.00054 -0.00389 -0.02584 -0.06673 116 4PZ 0.00107 0.00041 -0.00066 -0.00088 -0.02270 117 5PX 0.00022 0.00005 -0.00111 0.02177 0.00738 118 5PY 0.00101 0.00393 -0.00326 0.04991 -0.00700 119 5PZ 0.00237 0.00163 0.00084 -0.00727 -0.00980 120 6PX 0.00070 0.00593 0.00020 0.00379 -0.01069 121 6PY -0.00416 0.00081 -0.00126 -0.01061 -0.02808 122 6PZ 0.00603 0.00771 0.00027 0.00449 0.00999 123 7D 0 0.00536 0.00091 -0.00091 -0.04245 -0.12019 124 7D+1 0.00058 0.00390 -0.00073 -0.01953 0.01767 125 7D-1 0.00341 -0.00227 0.00094 -0.01250 0.06258 126 7D+2 0.00042 0.00079 -0.00113 -0.04476 -0.20800 127 7D-2 -0.00329 0.00145 -0.00015 0.03515 0.04448 128 8D 0 0.00208 0.00042 -0.00011 -0.01369 -0.03974 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0.00128 -0.00275 0.00110 154 8D-2 -0.00069 0.00468 -0.00030 -0.00156 0.00086 155 8 Cu 1S 0.00155 -0.00052 -0.00029 0.00020 0.00023 156 2S 0.00864 -0.00676 -0.00629 0.00396 0.00436 157 3S 0.01947 -0.00474 -0.00529 -0.00405 0.01292 158 4PX -0.00064 0.00183 0.00178 -0.00200 0.00186 159 4PY 0.00049 0.00019 0.00032 -0.00144 0.00222 160 4PZ -0.00619 -0.00024 -0.00166 0.00054 0.00466 161 5PX 0.00897 -0.00098 0.00066 -0.00172 -0.00141 162 5PY 0.00485 -0.00034 0.00058 -0.00092 -0.00618 163 5PZ 0.01444 0.00056 -0.00077 0.00027 -0.01964 164 6PX 0.00264 0.00051 -0.00227 -0.00499 0.00195 165 6PY -0.00183 -0.00009 0.00714 0.00786 -0.00316 166 6PZ 0.00164 -0.00001 -0.00031 -0.00018 -0.00038 167 7D 0 0.02141 -0.00789 -0.01250 -0.02651 -0.01049 168 7D+1 -0.00220 0.00202 -0.00440 -0.00382 -0.00141 169 7D-1 -0.00242 0.00262 -0.00129 -0.00245 -0.00325 170 7D+2 -0.00684 0.01607 -0.02712 -0.00104 -0.00272 171 7D-2 -0.00512 -0.00060 -0.00552 -0.00567 -0.00206 172 8D 0 0.00678 -0.00257 -0.00429 -0.00887 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0.00094 0.00096 168 7D+1 -0.00213 0.02713 -0.00233 0.00161 0.00223 169 7D-1 -0.00879 -0.03531 0.00206 -0.00227 0.00289 170 7D+2 0.00230 -0.04040 -0.00055 0.00108 -0.00021 171 7D-2 0.00352 -0.02483 0.00170 0.00281 0.00160 172 8D 0 -0.00013 0.00911 -0.00091 -0.00040 -0.00034 173 8D+1 0.00056 0.01010 -0.00212 0.00025 0.00267 174 8D-1 -0.00119 -0.01136 0.00047 -0.00163 0.00182 175 8D+2 0.00101 -0.01318 0.00134 -0.00002 -0.00053 176 8D-2 -0.00006 -0.00920 0.00183 0.00285 0.00022 177 9 C 1S 0.01241 -0.03107 -0.00131 -0.00008 -0.00003 178 2S -0.02959 0.06482 0.00188 0.00066 -0.00049 179 3S -0.04942 0.02615 0.01292 -0.00397 0.00446 180 4PX -0.04293 -0.00415 0.00209 -0.00048 0.00141 181 4PY -0.02194 -0.01470 0.00180 0.00070 -0.00055 182 4PZ -0.02567 -0.03231 0.00692 -0.00347 0.00256 183 5PX -0.01628 -0.00627 0.00126 -0.00121 0.00109 184 5PY -0.00811 -0.00059 -0.00011 -0.00019 0.00325 185 5PZ -0.01126 -0.00903 0.00561 0.00040 0.00054 186 10 O 1S -0.00058 0.00625 0.00003 0.00019 0.00005 187 2S 0.00164 -0.01558 -0.00072 -0.00035 -0.00064 188 3S 0.00234 -0.03620 0.00052 -0.00063 0.00119 189 4PX 0.05129 0.05188 -0.00045 -0.00090 0.00039 190 4PY 0.00361 0.05439 -0.00056 -0.00082 -0.00004 191 4PZ 0.04094 0.06423 -0.00775 0.00306 -0.00137 192 5PX 0.02960 0.02511 -0.00175 0.00101 -0.00052 193 5PY 0.00046 0.00864 -0.00057 -0.00063 0.00044 194 5PZ 0.02182 0.03249 -0.00743 0.00256 -0.00082 161 162 163 164 165 161 5PX 0.03903 162 5PY -0.00201 0.04274 163 5PZ 0.00166 0.00123 0.04296 164 6PX 0.00743 -0.00185 0.00222 0.01467 165 6PY -0.00236 0.00583 0.00019 -0.01179 0.02909 166 6PZ 0.00041 0.00116 0.00628 0.00542 -0.00011 167 7D 0 0.04476 0.03440 0.07400 0.04058 0.02375 168 7D+1 0.01185 -0.00481 -0.06158 0.00863 -0.01655 169 7D-1 -0.00813 0.02048 -0.01559 -0.01375 0.02256 170 7D+2 -0.07811 0.06699 -0.00711 -0.06892 0.05920 171 7D-2 -0.01175 -0.06049 -0.00531 -0.00809 -0.08345 172 8D 0 0.01448 0.01115 0.02396 0.01334 0.00759 173 8D+1 0.00345 -0.00156 -0.01961 0.00321 -0.00590 174 8D-1 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0.01023 -0.01082 186 10 O 1S -0.00438 -0.00058 -0.00047 -0.00002 -0.00057 187 2S 0.00882 0.00339 0.00341 -0.00046 0.00144 188 3S 0.00806 -0.00526 -0.00518 0.00120 0.00122 189 4PX 0.03020 -0.00503 0.01544 -0.01335 0.01297 190 4PY 0.01500 0.00244 0.00464 -0.00043 0.00407 191 4PZ -0.02016 0.00371 0.01039 -0.01598 -0.01872 192 5PX 0.01345 -0.00396 0.00820 -0.01041 0.00582 193 5PY 0.00426 -0.00052 0.00080 0.00050 0.00011 194 5PZ -0.00958 -0.00054 0.00841 -0.01138 -0.00959 171 172 173 174 175 171 7D-2 1.50739 172 8D 0 -0.00047 0.16217 173 8D+1 0.00035 0.00070 0.16462 174 8D-1 -0.00060 -0.00029 0.00012 0.16553 175 8D+2 0.00131 0.00008 -0.00034 0.00003 0.16186 176 8D-2 0.49767 0.00010 0.00002 -0.00008 0.00062 177 9 C 1S -0.00372 0.00010 0.00115 -0.00094 0.00048 178 2S 0.00364 0.00035 -0.00203 0.00297 -0.00236 179 3S 0.04699 -0.00537 -0.01384 0.00418 0.00919 180 4PX 0.00617 0.00066 -0.00323 0.00239 -0.00402 181 4PY 0.00567 0.00057 -0.00413 0.00175 -0.00340 182 4PZ 0.01073 -0.00486 -0.00305 0.00448 0.00893 183 5PX -0.00420 0.00010 0.00147 0.00377 -0.00086 184 5PY -0.01272 -0.00751 -0.00696 -0.00033 0.00367 185 5PZ -0.00833 -0.00099 -0.00433 0.00329 -0.00369 186 10 O 1S -0.00012 -0.00035 -0.00023 -0.00012 -0.00034 187 2S 0.00137 0.00140 0.00128 0.00007 0.00080 188 3S -0.00878 -0.00169 -0.00239 0.00072 0.00057 189 4PX -0.01336 -0.00198 0.00536 -0.00416 0.00449 190 4PY 0.00144 0.00129 0.00334 -0.00008 0.00172 191 4PZ -0.01596 -0.00011 0.00329 -0.00499 -0.00443 192 5PX -0.01030 -0.00145 0.00288 -0.00335 0.00203 193 5PY -0.00262 -0.00009 0.00061 0.00019 0.00004 194 5PZ -0.01517 -0.00081 0.00264 -0.00360 -0.00236 176 177 178 179 180 176 8D-2 0.16459 177 9 C 1S -0.00078 2.09637 178 2S 0.00087 -0.20917 0.53635 179 3S 0.01540 -0.23434 0.48616 0.55152 180 4PX 0.00160 -0.00430 0.01204 0.02611 0.31401 181 4PY 0.00158 -0.05192 0.08393 0.30306 0.01368 182 4PZ 0.00231 -0.01064 0.02726 0.06294 0.03000 183 5PX -0.00130 -0.00038 0.00712 0.00987 0.07025 184 5PY -0.00440 -0.03211 0.06965 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0.00000 29 5PX -0.00001 -0.00134 -0.00103 -0.00012 0.00000 30 5PY 0.00000 0.00066 0.00016 0.00000 -0.00018 31 5PZ -0.00049 0.02355 -0.00110 0.00009 -0.00006 32 6PX 0.00000 -0.00033 0.00088 0.00022 0.00000 33 6PY 0.00000 0.00012 -0.00029 0.00000 0.00018 34 6PZ -0.00016 -0.00760 -0.02153 0.00005 -0.00001 35 7D 0 0.00000 0.00064 0.00069 0.00000 0.00000 36 7D+1 0.00000 -0.00001 0.00010 0.00000 0.00000 37 7D-1 0.00000 0.00004 0.00002 0.00000 0.00000 38 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 39 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 40 8D 0 0.00000 0.00267 0.00332 -0.00002 -0.00001 41 8D+1 0.00000 -0.00007 0.00045 -0.00002 0.00000 42 8D-1 0.00000 0.00017 0.00014 0.00000 -0.00003 43 8D+2 0.00000 0.00001 0.00000 0.00000 0.00000 44 8D-2 0.00000 -0.00001 0.00002 0.00000 0.00000 45 3 Cu 1S 0.00000 -0.00001 -0.00028 0.00000 0.00000 46 2S -0.00001 -0.00146 -0.00883 -0.00001 0.00000 47 3S -0.00024 -0.00575 -0.03022 0.00005 -0.00001 48 4PX 0.00000 -0.00002 0.00003 0.00000 0.00000 49 4PY 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-0.03389 -0.00131 0.00005 70 4PX 0.00000 -0.00073 -0.00129 0.00000 0.00000 71 4PY 0.00000 -0.00001 -0.00009 0.00000 0.00000 72 4PZ 0.00000 -0.00004 0.00004 0.00000 0.00000 73 5PX -0.00047 0.02077 -0.00247 -0.00059 0.00007 74 5PY -0.00001 -0.00081 -0.00045 -0.00006 -0.00016 75 5PZ -0.00003 0.00260 0.00079 -0.00003 0.00001 76 6PX -0.00016 -0.00834 -0.02038 0.00000 0.00002 77 6PY 0.00000 -0.00036 0.00019 -0.00003 0.00018 78 6PZ -0.00001 -0.00025 -0.00213 0.00006 0.00000 79 7D 0 0.00000 0.00009 0.00017 0.00000 0.00000 80 7D+1 0.00000 0.00013 0.00005 0.00000 0.00000 81 7D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 82 7D+2 0.00000 0.00045 0.00057 0.00000 0.00000 83 7D-2 0.00000 0.00000 0.00001 0.00000 0.00000 84 8D 0 0.00000 0.00037 0.00084 -0.00002 0.00000 85 8D+1 0.00000 0.00057 0.00026 -0.00003 0.00000 86 8D-1 0.00000 -0.00003 0.00002 0.00000 0.00000 87 8D+2 0.00001 0.00192 0.00278 -0.00011 0.00000 88 8D-2 0.00000 -0.00005 0.00004 -0.00001 -0.00003 89 5 Cu 1S 0.00000 -0.00006 -0.00042 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-0.00001 -0.00009 -0.00010 190 4PY 0.00003 -0.00001 0.00001 0.00080 0.00031 191 4PZ -0.00007 -0.00003 0.00000 0.00001 0.00009 192 5PX -0.00002 -0.00012 -0.00005 -0.00018 -0.00022 193 5PY 0.00001 -0.00005 0.00002 0.00112 0.00037 194 5PZ -0.00035 -0.00014 0.00000 0.00008 0.00031 166 167 168 169 170 166 6PZ 0.01706 167 7D 0 0.00000 1.48888 168 7D+1 0.00000 0.00000 1.50720 169 7D-1 0.00000 0.00000 0.00000 1.50761 170 7D+2 0.00000 0.00000 0.00000 0.00000 1.48838 171 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 172 8D 0 0.00000 0.14630 0.00000 0.00000 0.00000 173 8D+1 0.00000 0.00000 0.14822 0.00000 0.00000 174 8D-1 0.00000 0.00000 0.00000 0.14859 0.00000 175 8D+2 0.00000 0.00000 0.00000 0.00000 0.14614 176 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 177 9 C 1S 0.00006 0.00000 0.00000 0.00000 0.00000 178 2S -0.00067 0.00000 0.00000 0.00000 0.00000 179 3S -0.00240 0.00000 -0.00001 0.00000 0.00000 180 4PX -0.00027 0.00000 0.00000 0.00000 0.00000 181 4PY -0.00027 0.00000 0.00000 0.00000 0.00000 182 4PZ -0.00024 0.00000 0.00000 0.00000 0.00000 183 5PX -0.00002 0.00000 -0.00001 0.00001 0.00000 184 5PY 0.00000 0.00000 -0.00002 0.00000 0.00001 185 5PZ -0.00009 0.00000 0.00001 0.00000 0.00001 186 10 O 1S -0.00002 0.00000 0.00000 0.00000 0.00000 187 2S 0.00026 0.00000 0.00000 0.00000 0.00000 188 3S 0.00053 0.00000 0.00000 0.00000 0.00000 189 4PX -0.00025 0.00000 0.00000 0.00000 0.00000 190 4PY 0.00011 0.00000 0.00000 0.00000 0.00000 191 4PZ -0.00011 0.00000 0.00000 0.00000 0.00000 192 5PX -0.00060 0.00000 0.00000 0.00000 0.00000 193 5PY 0.00017 0.00000 0.00000 0.00000 0.00000 194 5PZ -0.00034 0.00000 0.00000 0.00000 0.00000 171 172 173 174 175 171 7D-2 1.50739 172 8D 0 0.00000 0.16217 173 8D+1 0.00000 0.00000 0.16462 174 8D-1 0.00000 0.00000 0.00000 0.16553 175 8D+2 0.00000 0.00000 0.00000 0.00000 0.16186 176 8D-2 0.14821 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 -0.00001 0.00001 -0.00010 -0.00001 0.00004 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 -0.00001 0.00000 -0.00005 0.00007 0.00001 184 5PY 0.00000 0.00002 -0.00013 0.00000 0.00007 185 5PZ -0.00001 -0.00001 0.00004 0.00002 0.00005 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 0.16459 177 9 C 1S 0.00000 2.09637 178 2S 0.00000 -0.05246 0.53635 179 3S -0.00009 -0.04222 0.38749 0.55152 180 4PX 0.00000 0.00000 0.00000 0.00000 0.31401 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 -0.00004 0.00000 0.00000 0.00000 0.03785 184 5PY 0.00002 0.00000 0.00000 0.00000 0.00000 185 5PZ -0.00006 0.00000 0.00000 0.00000 0.00000 186 10 O 1S 0.00000 0.00000 0.00003 0.00209 -0.00001 187 2S 0.00000 -0.00005 -0.00169 -0.02527 0.00010 188 3S 0.00000 0.00227 -0.04176 -0.08086 0.00008 189 4PX 0.00000 -0.00001 0.00020 -0.00009 0.05394 190 4PY 0.00000 -0.00244 0.04885 -0.00451 0.00110 191 4PZ 0.00000 -0.00007 0.00146 -0.00060 0.00010 192 5PX -0.00001 -0.00002 0.00017 -0.00012 0.06106 193 5PY 0.00000 -0.00111 0.01323 -0.01783 0.00045 194 5PZ -0.00001 -0.00011 0.00106 -0.00087 0.00008 181 182 183 184 185 181 4PY 0.59841 182 4PZ 0.00000 0.35919 183 5PX 0.00000 0.00000 0.01892 184 5PY -0.00659 0.00000 0.00000 0.01641 185 5PZ 0.00000 0.04747 0.00000 0.00000 0.02743 186 10 O 1S -0.00295 -0.00006 0.00000 0.00088 0.00003 187 2S 0.03840 0.00080 -0.00004 -0.00622 -0.00023 188 3S 0.01714 0.00046 -0.00008 0.00092 -0.00035 189 4PX 0.00105 0.00009 0.01390 0.00014 0.00002 190 4PY 0.15641 0.00878 0.00012 -0.00143 0.00061 191 4PZ 0.00845 0.04479 0.00002 0.00065 0.01125 192 5PX 0.00037 0.00008 0.01897 0.00016 0.00003 193 5PY 0.03060 0.00362 0.00009 0.00094 0.00052 194 5PZ 0.00321 0.05019 0.00003 0.00082 0.01346 186 187 188 189 190 186 10 O 1S 2.11959 187 2S -0.07113 0.60300 188 3S -0.04869 0.44660 0.57220 189 4PX 0.00000 0.00000 0.00000 0.82492 190 4PY 0.00000 0.00000 0.00000 0.00000 0.82275 191 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 192 5PX 0.00000 0.00000 0.00000 0.17898 0.00000 193 5PY 0.00000 0.00000 0.00000 0.00000 0.10703 194 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 192 193 194 191 4PZ 0.84609 192 5PX 0.00000 0.15296 193 5PY 0.00000 0.00000 0.06044 194 5PZ 0.18285 0.00000 0.00000 0.15752 Gross orbital populations: 1 1 1 Cu 1S 2.00502 2 2S 0.65266 3 3S 0.32728 4 4PX 1.99444 5 4PY 1.99438 6 4PZ 1.99426 7 5PX 0.09936 8 5PY 0.09188 9 5PZ 0.09044 10 6PX 0.00349 11 6PY 0.00115 12 6PZ -0.00512 13 7D 0 1.64258 14 7D+1 1.65512 15 7D-1 1.65964 16 7D+2 1.64078 17 7D-2 1.65327 18 8D 0 0.32226 19 8D+1 0.32362 20 8D-1 0.32238 21 8D+2 0.32299 22 8D-2 0.32304 23 2 Cu 1S 2.00498 24 2S 0.61094 25 3S 0.15693 26 4PX 1.99411 27 4PY 1.99455 28 4PZ 1.99455 29 5PX 0.08877 30 5PY 0.10970 31 5PZ 0.11318 32 6PX -0.00468 33 6PY -0.00855 34 6PZ -0.00608 35 7D 0 1.64046 36 7D+1 1.65799 37 7D-1 1.65437 38 7D+2 1.64505 39 7D-2 1.65800 40 8D 0 0.32274 41 8D+1 0.32305 42 8D-1 0.32393 43 8D+2 0.32211 44 8D-2 0.32318 45 3 Cu 1S 2.00486 46 2S 0.65801 47 3S 0.21075 48 4PX 1.99464 49 4PY 1.99432 50 4PZ 1.99424 51 5PX 0.10827 52 5PY 0.09396 53 5PZ 0.09312 54 6PX -0.01157 55 6PY 0.00210 56 6PZ 0.00069 57 7D 0 1.64342 58 7D+1 1.65486 59 7D-1 1.65763 60 7D+2 1.63693 61 7D-2 1.65473 62 8D 0 0.32135 63 8D+1 0.32289 64 8D-1 0.32323 65 8D+2 0.32265 66 8D-2 0.32316 67 4 Cu 1S 2.00497 68 2S 0.61396 69 3S 0.15680 70 4PX 1.99438 71 4PY 1.99422 72 4PZ 1.99460 73 5PX 0.10015 74 5PY 0.08980 75 5PZ 0.11959 76 6PX -0.00405 77 6PY -0.00445 78 6PZ -0.00626 79 7D 0 1.64260 80 7D+1 1.65367 81 7D-1 1.65883 82 7D+2 1.64629 83 7D-2 1.65403 84 8D 0 0.32259 85 8D+1 0.32372 86 8D-1 0.32335 87 8D+2 0.32166 88 8D-2 0.32373 89 5 Cu 1S 2.00115 90 2S 0.64414 91 3S -0.16931 92 4PX 1.99493 93 4PY 1.99447 94 4PZ 1.99485 95 5PX 0.18869 96 5PY 0.18498 97 5PZ 0.20609 98 6PX -0.02132 99 6PY 0.03010 100 6PZ 0.00650 101 7D 0 1.65109 102 7D+1 1.65570 103 7D-1 1.61201 104 7D+2 1.64609 105 7D-2 1.64358 106 8D 0 0.31083 107 8D+1 0.30946 108 8D-1 0.31293 109 8D+2 0.31252 110 8D-2 0.31279 111 6 Cu 1S 2.00504 112 2S 0.64760 113 3S 0.32090 114 4PX 1.99440 115 4PY 1.99424 116 4PZ 1.99447 117 5PX 0.09921 118 5PY 0.09117 119 5PZ 0.10087 120 6PX 0.00497 121 6PY -0.00436 122 6PZ -0.00440 123 7D 0 1.63690 124 7D+1 1.65415 125 7D-1 1.65877 126 7D+2 1.64503 127 7D-2 1.65642 128 8D 0 0.32318 129 8D+1 0.32254 130 8D-1 0.32209 131 8D+2 0.32179 132 8D-2 0.32336 133 7 Cu 1S 2.00496 134 2S 0.61609 135 3S 0.15598 136 4PX 1.99442 137 4PY 1.99451 138 4PZ 1.99426 139 5PX 0.10144 140 5PY 0.11220 141 5PZ 0.09492 142 6PX -0.00356 143 6PY 0.00098 144 6PZ -0.00427 145 7D 0 1.64540 146 7D+1 1.65330 147 7D-1 1.65885 148 7D+2 1.64307 149 7D-2 1.65445 150 8D 0 0.32167 151 8D+1 0.32355 152 8D-1 0.32337 153 8D+2 0.32251 154 8D-2 0.32377 155 8 Cu 1S 2.00504 156 2S 0.65035 157 3S 0.32715 158 4PX 1.99402 159 4PY 1.99454 160 4PZ 1.99453 161 5PX 0.08464 162 5PY 0.10379 163 5PZ 0.10436 164 6PX 0.01394 165 6PY -0.00991 166 6PZ -0.00317 167 7D 0 1.63921 168 7D+1 1.65748 169 7D-1 1.65785 170 7D+2 1.63875 171 7D-2 1.65761 172 8D 0 0.32266 173 8D+1 0.32250 174 8D-1 0.32337 175 8D+2 0.32223 176 8D-2 0.32245 177 9 C 1S 1.99857 178 2S 0.91600 179 3S 0.81046 180 4PX 0.48884 181 4PY 0.87065 182 4PZ 0.55070 183 5PX 0.10612 184 5PY 0.00475 185 5PZ 0.13039 186 10 O 1S 1.99926 187 2S 0.99014 188 3S 0.88475 189 4PX 1.07414 190 4PY 1.12943 191 4PZ 1.09579 192 5PX 0.41193 193 5PY 0.18541 194 5PZ 0.40417 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cu 18.931244 0.041088 -0.015978 0.040201 -0.005674 0.045749 2 Cu 0.041088 18.761393 0.069688 0.003535 -0.027426 0.042567 3 Cu -0.015978 0.069688 18.769582 0.069650 0.054195 -0.010629 4 Cu 0.040201 0.003535 0.069650 18.764986 -0.026121 0.026140 5 Cu -0.005674 -0.027426 0.054195 -0.026121 18.748325 -0.039178 6 Cu 0.045749 0.042567 -0.010629 0.026140 -0.039178 18.923435 7 Cu 0.024422 0.000373 0.078005 0.000056 -0.016119 0.046212 8 Cu 0.049576 0.027386 -0.009463 0.044825 -0.046659 0.071240 9 C -0.001965 0.001212 -0.000763 0.001477 0.147040 0.025792 10 O 0.006258 -0.000528 -0.000055 -0.000577 0.033903 -0.022987 7 8 9 10 1 Cu 0.024422 0.049576 -0.001965 0.006258 2 Cu 0.000373 0.027386 0.001212 -0.000528 3 Cu 0.078005 -0.009463 -0.000763 -0.000055 4 Cu 0.000056 0.044825 0.001477 -0.000577 5 Cu -0.016119 -0.046659 0.147040 0.033903 6 Cu 0.046212 0.071240 0.025792 -0.022987 7 Cu 18.755274 0.044298 -0.001845 0.001217 8 Cu 0.044298 18.942300 0.018340 -0.018466 9 C -0.001845 0.018340 5.261687 0.425499 10 O 0.001217 -0.018466 0.425499 7.750748 Mulliken atomic charges: 1 1 Cu -0.114921 2 Cu 0.080712 3 Cu -0.004233 4 Cu 0.075828 5 Cu 0.177714 6 Cu -0.108341 7 Cu 0.068105 8 Cu -0.123378 9 C 0.123526 10 O -0.175013 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.114921 2 Cu 0.080712 3 Cu -0.004233 4 Cu 0.075828 5 Cu 0.177714 6 Cu -0.108341 7 Cu 0.068105 8 Cu -0.123378 9 C 0.123526 10 O -0.175013 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 4071.1200 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3795 Y= 1.4967 Z= -0.7309 Tot= 1.7083 Quadrupole moment (field-independent basis, Debye-Ang): XX= -112.2917 YY= -122.9639 ZZ= -115.9094 XY= 3.3459 XZ= -2.6919 YZ= 6.2574 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7633 YY= -5.9089 ZZ= 1.1456 XY= 3.3459 XZ= -2.6919 YZ= 6.2574 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.5172 YYY= 250.9211 ZZZ= -20.4662 XYY= -16.7597 XXY= 66.9020 XXZ= -6.4117 XZZ= -4.9771 YZZ= 74.8885 YYZ= -31.6147 XYZ= 6.4767 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1344.4230 YYYY= -2344.6938 ZZZZ= -1662.9881 XXXY= 146.9729 XXXZ= -126.4252 YYYX= 191.3251 YYYZ= 386.7003 ZZZX= -107.3200 ZZZY= 272.1172 XXYY= -557.3972 XXZZ= -481.4847 YYZZ= -647.2321 XXYZ= 93.1833 YYXZ= -72.4685 ZZXY= 63.9357 N-N= 1.971615496972D+03 E-N=-8.054887882093D+03 KE= 1.132973182143D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.24239 29.12778 2 O -10.34401 15.97485 3 O -4.33018 2.68746 4 O -4.29225 2.68696 5 O -4.29217 2.68700 6 O -4.29145 2.68644 7 O -4.29125 2.68739 8 O -4.29102 2.68731 9 O -4.29011 2.68704 10 O -4.28585 2.68722 11 O -2.84109 5.08143 12 O -2.83561 5.08775 13 O -2.83391 5.08720 14 O -2.80026 5.08197 15 O -2.80017 5.08640 16 O -2.80014 5.08588 17 O -2.80007 5.08344 18 O -2.79966 5.08111 19 O -2.79946 5.08375 20 O -2.79930 5.08382 21 O -2.79924 5.08192 22 O -2.79903 5.08291 23 O -2.79889 5.08757 24 O -2.79871 5.09053 25 O -2.79868 5.09297 26 O -2.79823 5.08611 27 O -2.79813 5.09442 28 O -2.79785 5.08805 29 O -2.79776 5.08790 30 O -2.79761 5.08981 31 O -2.79676 5.08557 32 O -2.79382 5.09043 33 O -2.79366 5.09076 34 O -2.79209 5.08525 35 O -1.10061 2.74259 36 O -0.57139 2.42154 37 O -0.44395 2.12362 38 O -0.42696 2.01292 39 O -0.40574 2.19005 40 O -0.32101 2.80983 41 O -0.31832 7.96870 42 O -0.31783 7.79163 43 O -0.31248 8.91411 44 O -0.31173 8.80755 45 O -0.30704 7.78020 46 O -0.29447 8.36902 47 O -0.29435 8.38451 48 O -0.29236 7.72940 49 O -0.29190 8.61078 50 O -0.29184 8.60185 51 O -0.29159 8.83405 52 O -0.28860 7.94848 53 O -0.28777 8.51834 54 O -0.28769 8.51308 55 O -0.28417 8.42167 56 O -0.28326 8.23421 57 O -0.28316 8.24977 58 O -0.28199 8.94673 59 O -0.28145 9.00270 60 O -0.27505 9.05146 61 O -0.27484 8.89065 62 O -0.27453 8.89579 63 O -0.27363 9.18408 64 O -0.27140 9.21753 65 O -0.27101 9.21547 66 O -0.26992 9.28580 67 O -0.26991 9.27109 68 O -0.26870 9.32229 69 O -0.26846 9.32180 70 O -0.26138 9.49497 71 O -0.26130 9.45037 72 O -0.26073 9.50042 73 O -0.25861 9.43948 74 O -0.25846 9.47459 75 O -0.25617 9.57206 76 O -0.25542 9.63019 77 O -0.25537 9.63313 78 O -0.25278 9.55516 79 O -0.24840 9.66255 80 O -0.24831 9.65830 81 O -0.20472 2.42436 82 O -0.20379 2.41626 83 O -0.19080 2.31505 84 V -0.10909 1.80951 85 V -0.10196 1.27083 86 V -0.09721 1.00105 87 V -0.08676 1.46540 88 V -0.06915 0.95744 89 V -0.05819 0.43329 90 V -0.05029 0.78340 91 V -0.04091 0.85859 92 V -0.00995 0.63859 93 V -0.00513 0.44177 94 V -0.00492 0.45502 95 V 0.00708 0.48065 96 V 0.01337 0.50076 97 V 0.01759 0.51230 98 V 0.01972 0.42883 99 V 0.03449 0.30683 100 V 0.03480 0.30709 101 V 0.03612 0.39471 102 V 0.03650 0.45703 103 V 0.03848 0.47118 104 V 0.04445 0.35244 105 V 0.05056 0.53822 106 V 0.05911 0.34488 107 V 0.06066 0.34715 108 V 0.06689 0.32612 109 V 0.06968 0.33545 110 V 0.07066 0.31442 111 V 0.07404 0.33851 112 V 0.07884 0.37818 113 V 0.07920 0.34274 114 V 0.07922 0.42988 115 V 0.08297 0.24164 116 V 0.08341 0.28323 117 V 0.09057 0.41617 118 V 0.09352 0.44463 119 V 0.09419 0.46435 120 V 0.11014 0.20074 121 V 0.11073 0.31774 122 V 0.11413 0.66530 123 V 0.13000 0.69354 124 V 0.13071 0.71349 125 V 0.18712 1.26143 126 V 0.19101 1.14258 127 V 0.19850 1.36644 128 V 0.20006 1.31560 129 V 0.20381 1.16048 130 V 0.20549 1.06200 131 V 0.21020 1.11936 132 V 0.25189 1.42610 133 V 0.27311 0.66996 134 V 0.27412 1.10462 135 V 0.28610 1.27762 136 V 0.32826 1.53245 137 V 0.33188 1.47550 138 V 0.33340 1.46149 139 V 0.38004 1.55675 140 V 0.40212 1.49670 141 V 0.48241 3.03890 142 V 0.60039 4.41072 143 V 0.60256 4.36292 144 V 0.63087 4.30597 145 V 0.63974 4.27412 146 V 0.64265 4.43395 147 V 0.66240 3.51771 148 V 0.69739 3.16760 149 V 0.70277 3.14047 150 V 0.72675 3.31348 151 V 0.73336 4.50746 152 V 0.73928 4.38806 153 V 0.77115 4.69519 154 V 0.77697 4.54403 155 V 0.78001 4.46658 156 V 0.85007 4.17742 157 V 0.85142 4.18713 158 V 0.85532 4.39283 159 V 0.86771 3.61733 160 V 0.87549 4.35419 161 V 0.87574 3.99908 162 V 0.87731 4.07169 163 V 0.88421 4.34322 164 V 0.88435 4.32379 165 V 0.88643 3.65115 166 V 0.91469 4.29846 167 V 0.93895 4.14603 168 V 0.95142 4.24380 169 V 0.97675 4.33450 170 V 0.99058 4.21299 171 V 1.00049 4.13659 172 V 1.11654 4.33336 173 V 1.11969 4.34434 174 V 1.12809 4.31908 175 V 1.14361 4.58563 176 V 1.14457 4.59028 177 V 1.14643 4.53791 178 V 1.19930 4.50982 179 V 1.19965 4.51166 180 V 1.21284 4.56566 181 V 1.35535 4.73790 182 V 1.35586 4.71573 183 V 1.35669 4.71538 184 V 1.41036 4.83785 185 V 1.41133 4.83700 186 V 1.65117 3.72795 187 V 1.79461 1.73408 188 V 1.83640 1.76558 189 V 1.87077 1.82303 190 V 2.15077 0.82257 191 V 2.16152 0.83557 192 V 2.18625 0.91021 193 V 2.69395 1.83923 194 V 4.22719 1.67292 Total kinetic energy from orbitals= 1.132973182143D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Apr 9 12:50:52 2008, MaxMem= 1258291200 cpu: 2.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2727 LenP2D= 11180. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 12:50:59 2008, MaxMem= 1258291200 cpu: 24.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 12:50:59 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Apr 9 12:51:36 2008, MaxMem= 1258291200 cpu: 95.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.49292116D-01 5.88843216D-01-2.87552366D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.007632872 -0.003242451 -0.010267972 2 29 -0.012535316 -0.007995246 0.008521463 3 29 0.004070880 -0.008454482 0.007807211 4 29 0.010182585 -0.011837467 -0.006823158 5 29 -0.002526250 0.009414135 -0.004403203 6 29 -0.007931109 0.010069481 0.004461339 7 29 0.009018036 0.008803883 0.010711265 8 29 0.008870183 0.006975353 -0.007118642 9 6 -0.011208444 -0.128367028 -0.027719027 10 8 0.009692306 0.124633822 0.024830723 ------------------------------------------------------------------- Cartesian Forces: Max 0.128367028 RMS 0.034289737 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Cu -0.007633( 1) -0.003242( 11) -0.010268( 21) 2 Cu -0.012535( 2) -0.007995( 12) 0.008521( 22) 3 Cu 0.004071( 3) -0.008454( 13) 0.007807( 23) 4 Cu 0.010183( 4) -0.011837( 14) -0.006823( 24) 5 Cu -0.002526( 5) 0.009414( 15) -0.004403( 25) 6 Cu -0.007931( 6) 0.010069( 16) 0.004461( 26) 7 Cu 0.009018( 7) 0.008804( 17) 0.010711( 27) 8 Cu 0.008870( 8) 0.006975( 18) -0.007119( 28) 9 C -0.011208( 9) -0.128367( 19) -0.027719( 29) 10 O 0.009692( 10) 0.124634( 20) 0.024831( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.128367028 RMS 0.034289737 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.135056D+00 2 0.115467D-01 0.129757D+00 3 0.166893D-01 0.147703D-01 0.142201D+00 4 -0.318576D-01 -0.771913D-03 -0.498498D-02 0.142696D+00 5 0.414924D-02 -0.301915D-01 -0.119071D-01 0.107317D-01 0.126375D+00 6 0.202872D-01 0.537576D-02 -0.744103D-01 -0.109871D-01 -0.349865D-02 7 0.371984D-02 0.117955D-02 -0.100911D-01 -0.746711D-01 0.172109D-01 8 -0.125063D-02 0.574280D-02 -0.638719D-03 -0.306399D-02 -0.311002D-01 9 -0.947913D-02 0.290191D-02 -0.409912D-02 0.213191D-02 -0.307502D-03 10 -0.736485D-01 0.161519D-01 0.207271D-02 -0.349091D-02 0.324679D-02 11 -0.548118D-02 -0.302036D-01 -0.155918D-02 0.174048D-03 0.539933D-02 12 -0.189911D-01 0.550628D-02 -0.326072D-01 0.965241D-02 -0.254398D-02 13 -0.417665D-01 -0.158487D-01 -0.529839D-02 -0.101596D-02 -0.333310D-02 14 -0.555322D-02 -0.778987D-01 0.240579D-02 -0.306797D-02 0.746381D-03 15 -0.777983D-02 -0.124056D-01 -0.437921D-01 0.299628D-02 0.985845D-02 16 0.715440D-02 -0.562974D-03 -0.233698D-02 -0.314129D-01 -0.195740D-01 17 0.282051D-02 -0.254968D-03 -0.991472D-02 0.641077D-02 -0.750364D-01 18 0.840740D-03 -0.109763D-01 0.118483D-02 0.150718D-03 0.804742D-02 19 0.982695D-04 -0.117601D-02 -0.148657D-02 -0.289905D-02 -0.102831D-01 20 -0.130709D-02 0.493620D-03 -0.169579D-02 -0.975988D-02 0.338496D-02 21 -0.145356D-02 -0.150482D-02 -0.416954D-03 0.305382D-03 -0.618435D-03 22 -0.234978D-02 -0.966991D-02 0.531019D-03 -0.947086D-03 -0.149488D-02 23 -0.104609D-01 0.389852D-02 -0.166986D-03 -0.165430D-02 0.573403D-03 24 -0.329954D-02 -0.288252D-02 0.653552D-02 0.171504D-02 0.763281D-03 25 0.203537D-02 -0.579328D-03 0.597471D-02 0.359874D-02 -0.653595D-03 26 0.550170D-02 -0.133693D-02 0.873029D-02 0.100150D-02 -0.150795D-03 27 0.397648D-02 -0.921591D-03 0.486152D-02 -0.979687D-03 0.206474D-03 28 0.155848D-02 -0.269366D-03 -0.106969D-02 0.000000D+00 0.000000D+00 29 0.347995D-04 -0.601470D-05 -0.238853D-04 0.000000D+00 0.000000D+00 30 -0.790469D-03 0.136623D-03 0.542552D-03 0.000000D+00 0.000000D+00 6 7 8 9 10 6 0.126306D+00 7 -0.196390D-01 0.126450D+00 8 -0.855475D-03 -0.625336D-02 0.133733D+00 9 -0.314319D-01 0.681190D-02 -0.118502D-01 0.135764D+00 10 0.990521D-02 -0.321986D-01 0.510583D-03 0.625158D-05 0.131686D+00 11 -0.478641D-03 -0.309469D-02 -0.294772D-01 0.895851D-02 -0.993304D-02 12 0.412932D-02 0.175794D-01 -0.147803D-01 -0.755274D-01 -0.978579D-02 13 0.328099D-02 0.746401D-03 0.100475D-02 -0.109449D-02 0.225031D-02 14 0.986561D-02 0.100475D-02 -0.423924D-03 0.190401D-02 0.102700D-01 15 -0.493525D-03 -0.109449D-02 0.190401D-02 -0.750105D-03 0.104288D-02 16 -0.250372D-02 0.322516D-02 0.964292D-02 0.517653D-03 -0.445474D-04 17 -0.866610D-02 0.101685D-01 -0.335865D-02 0.315267D-03 0.162284D-02 18 -0.300101D-01 -0.204424D-02 0.377601D-02 0.549701D-02 0.108685D-02 19 -0.268502D-02 -0.318564D-01 0.831981D-03 -0.262987D-03 0.605095D-02 20 -0.275268D-02 -0.158377D-01 -0.761438D-01 -0.119131D-01 -0.206101D-03 21 0.555183D-02 0.393469D-02 0.123736D-01 -0.292030D-01 -0.196902D-02 22 0.154385D-02 0.458519D-02 -0.142226D-02 0.136890D-02 -0.309602D-01 23 0.758972D-03 -0.437802D-02 0.102741D-02 0.999109D-02 -0.213568D-01 24 0.548618D-03 0.454275D-02 0.100710D-01 -0.249076D-03 -0.189025D-02 25 0.797516D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.355815D-03 26 0.251208D-03 0.000000D+00 0.000000D+00 0.000000D+00 -0.306192D-03 27 -0.190242D-03 0.000000D+00 0.000000D+00 0.000000D+00 -0.468848D-03 28 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 29 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 30 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 12 13 14 15 11 0.133847D+00 12 0.117835D-01 0.129844D+00 13 0.103172D-01 0.813065D-03 0.228027D+00 14 -0.401580D-02 0.749897D-03 -0.155387D-01 0.258077D+00 15 0.439468D-03 0.100239D-02 0.228547D-01 -0.287875D-01 0.259880D+00 16 0.159449D-02 0.122503D-02 -0.436505D-01 0.831495D-02 0.610486D-02 17 -0.553935D-03 -0.154232D-02 0.576731D-02 -0.444688D-01 0.536819D-03 18 -0.135566D-02 0.773418D-03 0.165447D-01 -0.141696D-01 -0.764392D-01 19 0.241330D-02 0.493537D-03 0.284677D-02 -0.172676D-02 -0.100035D-01 20 -0.728090D-03 -0.109212D-01 -0.150877D-02 0.972927D-03 0.778289D-04 21 -0.100015D-01 0.714881D-03 -0.100584D-01 -0.239781D-03 -0.458282D-02 22 0.402180D-02 0.916846D-03 -0.819581D-01 -0.645037D-02 0.569305D-02 23 -0.743289D-01 0.974778D-02 0.639273D-02 -0.407110D-01 0.487882D-02 24 -0.784895D-02 -0.311702D-01 -0.722826D-02 0.477383D-02 -0.416498D-01 25 -0.118849D-04 -0.190339D-02 -0.718340D-01 0.337139D-02 -0.250675D-01 26 0.611886D-04 0.200030D-02 0.138201D-01 -0.890131D-01 0.259283D-01 27 0.624427D-04 0.284069D-02 -0.246075D-01 0.532768D-02 -0.107326D+00 28 0.000000D+00 0.000000D+00 0.635488D-02 0.937589D-02 0.525356D-02 29 0.000000D+00 0.000000D+00 -0.107286D-02 -0.326448D-02 -0.243063D-02 30 0.000000D+00 0.000000D+00 0.479357D-02 0.181700D-01 0.141505D-01 16 17 18 19 20 16 0.136536D+00 17 -0.180181D-01 0.143276D+00 18 -0.104830D-01 0.130126D-01 0.127203D+00 19 -0.737254D-01 -0.430117D-02 -0.171972D-01 0.130676D+00 20 0.180692D-01 -0.319124D-01 0.567927D-02 0.101435D-01 0.132091D+00 21 0.307495D-02 -0.140613D-02 -0.308215D-01 0.885332D-02 0.124507D-01 22 -0.295329D-02 -0.803972D-04 0.958421D-02 -0.314818D-01 -0.137468D-02 23 0.386380D-02 0.641365D-02 -0.269508D-02 0.367758D-02 -0.311928D-01 24 0.100289D-01 -0.647690D-04 0.462390D-02 0.220556D-01 0.722917D-02 25 0.639453D-02 -0.326257D-02 0.174855D-02 0.290498D-03 0.178146D-02 26 -0.329623D-02 0.592124D-02 -0.131349D-02 0.420676D-03 0.303480D-02 27 -0.640034D-02 0.715735D-02 -0.212849D-02 0.232883D-03 0.184586D-02 28 -0.152332D-02 -0.112768D-02 -0.231350D-03 0.000000D+00 0.000000D+00 29 -0.340144D-04 -0.251801D-04 -0.516584D-05 0.000000D+00 0.000000D+00 30 0.772635D-03 0.571965D-03 0.117342D-03 0.000000D+00 0.000000D+00 21 22 23 24 25 21 0.132610D+00 22 -0.257756D-02 0.143703D+00 23 -0.109169D-01 0.158305D-01 0.131361D+00 24 -0.737847D-01 -0.164013D-01 -0.100473D-01 0.131951D+00 25 -0.109781D-03 0.239766D-02 0.668832D-02 -0.108240D-01 0.837958D-01 26 -0.136716D-03 0.640964D-03 0.292776D-02 -0.202275D-02 0.276172D-01 27 -0.675735D-04 -0.676847D-03 -0.841763D-03 0.385494D-02 0.519114D-01 28 0.000000D+00 -0.351625D-04 0.139705D-02 0.130104D-02 -0.270345D-01 29 0.000000D+00 0.000000D+00 0.311948D-04 0.290511D-04 -0.349510D-01 30 0.000000D+00 0.178345D-04 -0.708588D-03 -0.659894D-03 -0.225276D-01 26 27 28 29 30 26 0.788527D+00 27 0.866069D-01 0.164244D+00 28 -0.453997D-01 -0.229876D-01 0.206796D-01 29 -0.709971D+00 -0.994433D-01 0.360238D-01 0.713236D+00 30 -0.120044D+00 -0.660889D-01 0.177341D-01 0.101874D+00 0.519384D-01 Force constants in internal coordinates: 1 2 3 4 5 1 0.135056D+00 2 -0.318576D-01 0.142696D+00 3 0.371984D-02 -0.746711D-01 0.126450D+00 4 -0.736485D-01 -0.349091D-02 -0.321986D-01 0.131686D+00 5 -0.417665D-01 -0.101596D-02 0.746401D-03 0.225031D-02 0.228027D+00 6 0.715440D-02 -0.314129D-01 0.322516D-02 -0.445474D-04 -0.436505D-01 7 0.982695D-04 -0.289905D-02 -0.318564D-01 0.605095D-02 0.284677D-02 8 -0.234978D-02 -0.947086D-03 0.458519D-02 -0.309602D-01 -0.819581D-01 9 0.203537D-02 0.359874D-02 0.000000D+00 0.355815D-03 -0.718340D-01 10 0.155848D-02 0.000000D+00 0.000000D+00 0.000000D+00 0.635488D-02 11 0.115467D-01 -0.771913D-03 0.117955D-02 0.161519D-01 -0.158487D-01 12 0.414924D-02 0.107317D-01 0.172109D-01 0.324679D-02 -0.333310D-02 13 -0.125063D-02 -0.306399D-02 -0.625336D-02 0.510583D-03 0.100475D-02 14 -0.548118D-02 0.174048D-03 -0.309469D-02 -0.993304D-02 0.103172D-01 15 -0.555322D-02 -0.306797D-02 0.100475D-02 0.102700D-01 -0.155387D-01 16 0.282051D-02 0.641077D-02 0.101685D-01 0.162284D-02 0.576731D-02 17 -0.130709D-02 -0.975988D-02 -0.158377D-01 -0.206101D-03 -0.150877D-02 18 -0.104609D-01 -0.165430D-02 -0.437802D-02 -0.213568D-01 0.639273D-02 19 0.550170D-02 0.100150D-02 0.000000D+00 -0.306192D-03 0.138201D-01 20 0.347995D-04 0.000000D+00 0.000000D+00 0.000000D+00 -0.107286D-02 21 0.166893D-01 -0.498498D-02 -0.100911D-01 0.207271D-02 -0.529839D-02 22 0.202872D-01 -0.109871D-01 -0.196390D-01 0.990521D-02 0.328099D-02 23 -0.947913D-02 0.213191D-02 0.681190D-02 0.625158D-05 -0.109449D-02 24 -0.189911D-01 0.965241D-02 0.175794D-01 -0.978579D-02 0.813065D-03 25 -0.777983D-02 0.299628D-02 -0.109449D-02 0.104288D-02 0.228547D-01 26 0.840740D-03 0.150718D-03 -0.204424D-02 0.108685D-02 0.165447D-01 27 -0.145356D-02 0.305382D-03 0.393469D-02 -0.196902D-02 -0.100584D-01 28 -0.329954D-02 0.171504D-02 0.454275D-02 -0.189025D-02 -0.722826D-02 29 0.397648D-02 -0.979687D-03 0.000000D+00 -0.468848D-03 -0.246075D-01 30 -0.790469D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.479357D-02 6 7 8 9 10 6 0.136536D+00 7 -0.737254D-01 0.130676D+00 8 -0.295329D-02 -0.314818D-01 0.143703D+00 9 0.639453D-02 0.290498D-03 0.239766D-02 0.837958D-01 10 -0.152332D-02 0.000000D+00 -0.351625D-04 -0.270345D-01 0.206796D-01 11 -0.562974D-03 -0.117601D-02 -0.966991D-02 -0.579328D-03 -0.269366D-03 12 -0.195740D-01 -0.102831D-01 -0.149488D-02 -0.653595D-03 0.000000D+00 13 0.964292D-02 0.831981D-03 -0.142226D-02 0.000000D+00 0.000000D+00 14 0.159449D-02 0.241330D-02 0.402180D-02 -0.118849D-04 0.000000D+00 15 0.831495D-02 -0.172676D-02 -0.645037D-02 0.337139D-02 0.937589D-02 16 -0.180181D-01 -0.430117D-02 -0.803972D-04 -0.326257D-02 -0.112768D-02 17 0.180692D-01 0.101435D-01 -0.137468D-02 0.178146D-02 0.000000D+00 18 0.386380D-02 0.367758D-02 0.158305D-01 0.668832D-02 0.139705D-02 19 -0.329623D-02 0.420676D-03 0.640964D-03 0.276172D-01 -0.453997D-01 20 -0.340144D-04 0.000000D+00 0.000000D+00 -0.349510D-01 0.360238D-01 21 -0.233698D-02 -0.148657D-02 0.531019D-03 0.597471D-02 -0.106969D-02 22 -0.250372D-02 -0.268502D-02 0.154385D-02 0.797516D-03 0.000000D+00 23 0.517653D-03 -0.262987D-03 0.136890D-02 0.000000D+00 0.000000D+00 24 0.122503D-02 0.493537D-03 0.916846D-03 -0.190339D-02 0.000000D+00 25 0.610486D-02 -0.100035D-01 0.569305D-02 -0.250675D-01 0.525356D-02 26 -0.104830D-01 -0.171972D-01 0.958421D-02 0.174855D-02 -0.231350D-03 27 0.307495D-02 0.885332D-02 -0.257756D-02 -0.109781D-03 0.000000D+00 28 0.100289D-01 0.220556D-01 -0.164013D-01 -0.108240D-01 0.130104D-02 29 -0.640034D-02 0.232883D-03 -0.676847D-03 0.519114D-01 -0.229876D-01 30 0.772635D-03 0.000000D+00 0.178345D-04 -0.225276D-01 0.177341D-01 11 12 13 14 15 11 0.129757D+00 12 -0.301915D-01 0.126375D+00 13 0.574280D-02 -0.311002D-01 0.133733D+00 14 -0.302036D-01 0.539933D-02 -0.294772D-01 0.133847D+00 15 -0.778987D-01 0.746381D-03 -0.423924D-03 -0.401580D-02 0.258077D+00 16 -0.254968D-03 -0.750364D-01 -0.335865D-02 -0.553935D-03 -0.444688D-01 17 0.493620D-03 0.338496D-02 -0.761438D-01 -0.728090D-03 0.972927D-03 18 0.389852D-02 0.573403D-03 0.102741D-02 -0.743289D-01 -0.407110D-01 19 -0.133693D-02 -0.150795D-03 0.000000D+00 0.611886D-04 -0.890131D-01 20 -0.601470D-05 0.000000D+00 0.000000D+00 0.000000D+00 -0.326448D-02 21 0.147703D-01 -0.119071D-01 -0.638719D-03 -0.155918D-02 0.240579D-02 22 0.537576D-02 -0.349865D-02 -0.855475D-03 -0.478641D-03 0.986561D-02 23 0.290191D-02 -0.307502D-03 -0.118502D-01 0.895851D-02 0.190401D-02 24 0.550628D-02 -0.254398D-02 -0.147803D-01 0.117835D-01 0.749897D-03 25 -0.124056D-01 0.985845D-02 0.190401D-02 0.439468D-03 -0.287875D-01 26 -0.109763D-01 0.804742D-02 0.377601D-02 -0.135566D-02 -0.141696D-01 27 -0.150482D-02 -0.618435D-03 0.123736D-01 -0.100015D-01 -0.239781D-03 28 -0.288252D-02 0.763281D-03 0.100710D-01 -0.784895D-02 0.477383D-02 29 -0.921591D-03 0.206474D-03 0.000000D+00 0.624427D-04 0.532768D-02 30 0.136623D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.181700D-01 16 17 18 19 20 16 0.143276D+00 17 -0.319124D-01 0.132091D+00 18 0.641365D-02 -0.311928D-01 0.131361D+00 19 0.592124D-02 0.303480D-02 0.292776D-02 0.788527D+00 20 -0.251801D-04 0.000000D+00 0.311948D-04 -0.709971D+00 0.713236D+00 21 -0.991472D-02 -0.169579D-02 -0.166986D-03 0.873029D-02 -0.238853D-04 22 -0.866610D-02 -0.275268D-02 0.758972D-03 0.251208D-03 0.000000D+00 23 0.315267D-03 -0.119131D-01 0.999109D-02 0.000000D+00 0.000000D+00 24 -0.154232D-02 -0.109212D-01 0.974778D-02 0.200030D-02 0.000000D+00 25 0.536819D-03 0.778289D-04 0.487882D-02 0.259283D-01 -0.243063D-02 26 0.130126D-01 0.567927D-02 -0.269508D-02 -0.131349D-02 -0.516584D-05 27 -0.140613D-02 0.124507D-01 -0.109169D-01 -0.136716D-03 0.000000D+00 28 -0.647690D-04 0.722917D-02 -0.100473D-01 -0.202275D-02 0.290511D-04 29 0.715735D-02 0.184586D-02 -0.841763D-03 0.866069D-01 -0.994433D-01 30 0.571965D-03 0.000000D+00 -0.708588D-03 -0.120044D+00 0.101874D+00 21 22 23 24 25 21 0.142201D+00 22 -0.744103D-01 0.126306D+00 23 -0.409912D-02 -0.314319D-01 0.135764D+00 24 -0.326072D-01 0.412932D-02 -0.755274D-01 0.129844D+00 25 -0.437921D-01 -0.493525D-03 -0.750105D-03 0.100239D-02 0.259880D+00 26 0.118483D-02 -0.300101D-01 0.549701D-02 0.773418D-03 -0.764392D-01 27 -0.416954D-03 0.555183D-02 -0.292030D-01 0.714881D-03 -0.458282D-02 28 0.653552D-02 0.548618D-03 -0.249076D-03 -0.311702D-01 -0.416498D-01 29 0.486152D-02 -0.190242D-03 0.000000D+00 0.284069D-02 -0.107326D+00 30 0.542552D-03 0.000000D+00 0.000000D+00 0.000000D+00 0.141505D-01 26 27 28 29 30 26 0.127203D+00 27 -0.308215D-01 0.132610D+00 28 0.462390D-02 -0.737847D-01 0.131951D+00 29 -0.212849D-02 -0.675735D-04 0.385494D-02 0.164244D+00 30 0.117342D-03 0.000000D+00 -0.659894D-03 -0.660889D-01 0.519384D-01 Leave Link 716 at Wed Apr 9 12:51:37 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.01393 0.01932 0.03770 0.05528 0.08903 Eigenvalues --- 0.09797 0.09878 0.10816 0.11347 0.13993 Eigenvalues --- 0.15895 0.16196 0.17391 0.20062 0.20123 Eigenvalues --- 0.20349 0.20362 0.23765 0.24064 0.25319 Eigenvalues --- 0.32140 0.33138 0.39864 1.49836 RFO step: Lambda=-3.11721933D-02. Linear search not attempted -- first point. TrRot= 0.001073 -0.001542 0.001965 -1.362434 0.000117 1.362414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.11479 -0.00763 0.00000 -0.03494 -0.03377 2.08102 Y1 1.72166 -0.00324 0.00000 -0.03542 -0.03727 1.68439 Z1 2.43211 -0.01027 0.00000 -0.04401 -0.04191 2.39021 X2 3.01236 -0.01254 0.00000 -0.06632 -0.06527 2.94708 Y2 1.35592 -0.00800 0.00000 -0.04265 -0.04399 1.31193 Z2 -2.32670 0.00852 0.00000 0.04785 0.04989 -2.27681 X3 -1.69572 0.00407 0.00000 0.02447 0.02551 -1.67022 Y3 2.05369 -0.00845 0.00000 -0.04391 -0.04506 2.00862 Z3 -3.20319 0.00781 0.00000 0.04795 0.05018 -3.15301 X4 -2.62009 0.01018 0.00000 0.05715 0.05830 -2.56179 Y4 2.32942 -0.01184 0.00000 -0.06601 -0.06767 2.26176 Z4 1.53924 -0.00682 0.00000 -0.03244 -0.03015 1.50909 X5 1.20136 -0.00253 0.00000 -0.02140 -0.02033 1.18103 Y5 -2.98615 0.00941 0.00000 0.01390 0.01207 -2.97408 Z5 2.28680 -0.00440 0.00000 -0.04228 -0.04068 2.24612 X6 2.24469 -0.00793 0.00000 -0.04472 -0.04377 2.20092 Y6 -3.43930 0.01007 0.00000 0.05076 0.04944 -3.38985 Z6 -2.37422 0.00446 0.00000 0.02308 0.02460 -2.34962 X7 -2.49301 0.00902 0.00000 0.04572 0.04666 -2.44634 Y7 -2.71955 0.00880 0.00000 0.05123 0.05010 -2.66946 Z7 -3.16281 0.01071 0.00000 0.05305 0.05477 -3.10804 X8 -3.51267 0.00887 0.00000 0.05083 0.05189 -3.46078 Y8 -2.44420 0.00698 0.00000 0.03041 0.02876 -2.41544 Z8 1.57745 -0.00712 0.00000 -0.03815 -0.03638 1.54107 X9 2.60500 -0.01121 0.00000 -0.03503 -0.03394 2.57106 Y9 -5.42795 -0.12837 0.00000 -0.04738 -0.04954 -5.47749 Z9 4.94672 -0.02772 0.00000 -0.07049 -0.06922 4.87750 X10 2.47479 0.00969 0.00000 0.01370 0.01473 2.48952 Y10 -7.81606 0.12463 0.00000 0.10528 0.10315 -7.71291 Z10 4.58485 0.02483 0.00000 0.03786 0.03888 4.62374 Item Value Threshold Converged? Maximum Force 0.128367 0.000450 NO RMS Force 0.034290 0.000300 NO Maximum Displacement 0.103154 0.001800 NO RMS Displacement 0.047446 0.001200 NO Predicted change in Energy=-1.663977D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 12:51:37 2008, MaxMem= 1258291200 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 1.101227 0.891340 1.264843 2 29 0 1.559528 0.694244 -1.204834 3 29 0 -0.883840 1.062918 -1.668501 4 29 0 -1.355641 1.196870 0.798574 5 29 0 0.624974 -1.573816 1.188596 6 29 0 1.164676 -1.793834 -1.243366 7 29 0 -1.294549 -1.412616 -1.644706 8 29 0 -1.831367 -1.278195 0.815501 9 6 0 1.360546 -2.898562 2.581062 10 8 0 1.317397 -4.081495 2.446776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.519562 0.000000 3 Cu 3.546045 2.514151 0.000000 4 Cu 2.519316 3.572742 2.515352 0.000000 5 Cu 2.511896 3.427243 4.170358 3.428068 0.000000 6 Cu 3.674955 2.519509 3.540931 4.412009 2.500825 7 Cu 4.417401 3.574647 2.509485 3.575299 3.426099 8 Cu 3.675446 4.412532 3.542441 2.520426 2.502040 9 C 4.020328 5.223109 6.228112 5.227570 2.057907 10 O 5.115934 6.016691 6.945929 6.141891 2.889796 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.520752 0.000000 8 Cu 3.671661 2.521679 0.000000 9 C 3.985604 5.207176 3.991378 0.000000 10 O 4.344406 5.539441 4.520427 1.191312 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): 0.3050477 0.2400157 0.2394466 Leave Link 202 at Wed Apr 9 12:51:37 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2005.2762854994 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 12:51:38 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2728 LenP2D= 11282. 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= 618 NPtTot= 106390 NUsed= 110757 NTot= 110789 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 12:51:42 2008, MaxMem= 1258291200 cpu: 10.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 12:51:42 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -1460.32270722682 Leave Link 401 at Wed Apr 9 12:51:45 2008, MaxMem= 1258291200 cpu: 8.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 110756 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252031879. IEnd= 1081915 IEndB= 1081915 NGot=1258291200 MDV=1012632292 LenX=1012632292 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1682.68010425139 DIIS: error= 6.67D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.68010425139 IErMin= 1 ErrMin= 6.67D-03 ErrMax= 6.67D-03 EMaxC= 1.00D-01 BMatC= 5.28D-03 BMatP= 5.28D-03 IDIUse=3 WtCom= 9.33D-01 WtEn= 6.67D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.095 Goal= None Shift= 0.000 GapD= 0.095 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.04D-03 MaxDP=2.84D-02 OVMax= 3.36D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.68368196459 Delta-E= -0.003577713198 Rises=F Damp=T DIIS: error= 3.22D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.68368196459 IErMin= 2 ErrMin= 3.22D-03 ErrMax= 3.22D-03 EMaxC= 1.00D-01 BMatC= 1.32D-03 BMatP= 5.28D-03 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.22D-02 Coeff-Com: -0.172D+00 0.117D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.166D+00 0.117D+01 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=6.31D-04 MaxDP=2.01D-02 DE=-3.58D-03 OVMax= 2.82D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.68448882841 Delta-E= -0.000806863819 Rises=F Damp=F DIIS: error= 6.47D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.68448882841 IErMin= 2 ErrMin= 3.22D-03 ErrMax= 6.47D-03 EMaxC= 1.00D-01 BMatC= 4.48D-03 BMatP= 1.32D-03 IDIUse=3 WtCom= 1.11D-01 WtEn= 8.89D-01 Coeff-Com: -0.490D+00 0.106D+01 0.433D+00 Coeff-En: 0.000D+00 0.401D+00 0.599D+00 Coeff: -0.542D-01 0.473D+00 0.581D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=6.56D-04 MaxDP=3.63D-02 DE=-8.07D-04 OVMax= 3.82D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.68137831932 Delta-E= 0.003110509088 Rises=F Damp=F DIIS: error= 7.80D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1682.68448882841 IErMin= 2 ErrMin= 3.22D-03 ErrMax= 7.80D-03 EMaxC= 1.00D-01 BMatC= 8.49D-03 BMatP= 1.32D-03 IDIUse=3 WtCom= 1.02D-01 WtEn= 8.98D-01 Coeff-Com: -0.189D+00 0.397D+00 0.524D+00 0.267D+00 Coeff-En: 0.000D+00 0.000D+00 0.604D+00 0.396D+00 Coeff: -0.192D-01 0.404D-01 0.596D+00 0.383D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=3.69D-04 MaxDP=1.79D-02 DE= 3.11D-03 OVMax= 1.70D-02 Cycle 5 Pass 1 IDiag 1: E= -1682.68778139337 Delta-E= -0.006403074047 Rises=F Damp=F DIIS: error= 1.79D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.68778139337 IErMin= 5 ErrMin= 1.79D-03 ErrMax= 1.79D-03 EMaxC= 1.00D-01 BMatC= 3.53D-04 BMatP= 1.32D-03 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.79D-02 Coeff-Com: 0.448D-01-0.100D+00 0.424D+00 0.301D+00 0.330D+00 Coeff-En: 0.000D+00 0.000D+00 0.535D-01 0.000D+00 0.947D+00 Coeff: 0.440D-01-0.982D-01 0.418D+00 0.296D+00 0.341D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=9.08D-05 MaxDP=3.50D-03 DE=-6.40D-03 OVMax= 4.43D-03 Cycle 6 Pass 1 IDiag 1: E= -1682.68804134307 Delta-E= -0.000259949705 Rises=F Damp=F DIIS: error= 1.60D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.68804134307 IErMin= 6 ErrMin= 1.60D-04 ErrMax= 1.60D-04 EMaxC= 1.00D-01 BMatC= 5.37D-06 BMatP= 3.53D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 Coeff-Com: 0.471D-01-0.103D+00 0.169D+00 0.130D+00 0.210D+00 0.546D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.470D-01-0.103D+00 0.169D+00 0.130D+00 0.210D+00 0.547D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.21D-05 MaxDP=4.24D-04 DE=-2.60D-04 OVMax= 1.24D-03 Cycle 7 Pass 1 IDiag 1: E= -1682.68804595071 Delta-E= -0.000004607637 Rises=F Damp=F DIIS: error= 6.35D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.68804595071 IErMin= 7 ErrMin= 6.35D-05 ErrMax= 6.35D-05 EMaxC= 1.00D-01 BMatC= 1.17D-06 BMatP= 5.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.301D-01-0.638D-01 0.675D-01 0.558D-01 0.112D+00 0.392D+00 Coeff-Com: 0.406D+00 Coeff: 0.301D-01-0.638D-01 0.675D-01 0.558D-01 0.112D+00 0.392D+00 Coeff: 0.406D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=9.83D-06 MaxDP=2.15D-04 DE=-4.61D-06 OVMax= 9.60D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.68804708380 Delta-E= -0.000001133095 Rises=F Damp=F DIIS: error= 2.66D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.68804708380 IErMin= 8 ErrMin= 2.66D-05 ErrMax= 2.66D-05 EMaxC= 1.00D-01 BMatC= 2.19D-07 BMatP= 1.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-01-0.238D-01 0.144D-01 0.135D-01 0.412D-01 0.183D+00 Coeff-Com: 0.313D+00 0.447D+00 Coeff: 0.116D-01-0.238D-01 0.144D-01 0.135D-01 0.412D-01 0.183D+00 Coeff: 0.313D+00 0.447D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=3.43D-06 MaxDP=9.29D-05 DE=-1.13D-06 OVMax= 1.59D-04 Cycle 9 Pass 1 IDiag 1: E= -1682.68804726043 Delta-E= -0.000000176622 Rises=F Damp=F DIIS: error= 1.15D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.68804726043 IErMin= 9 ErrMin= 1.15D-05 ErrMax= 1.15D-05 EMaxC= 1.00D-01 BMatC= 3.08D-08 BMatP= 2.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-02-0.292D-02-0.298D-02-0.127D-02 0.538D-02 0.402D-01 Coeff-Com: 0.148D+00 0.322D+00 0.490D+00 Coeff: 0.153D-02-0.292D-02-0.298D-02-0.127D-02 0.538D-02 0.402D-01 Coeff: 0.148D+00 0.322D+00 0.490D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=2.99D-05 DE=-1.77D-07 OVMax= 6.53D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.68804728840 Delta-E= -0.000000027969 Rises=F Damp=F DIIS: error= 2.61D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.68804728840 IErMin=10 ErrMin= 2.61D-06 ErrMax= 2.61D-06 EMaxC= 1.00D-01 BMatC= 2.76D-09 BMatP= 3.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.681D-03 0.146D-02-0.350D-02-0.231D-02-0.203D-02 0.447D-02 Coeff-Com: 0.579D-01 0.159D+00 0.298D+00 0.488D+00 Coeff: -0.681D-03 0.146D-02-0.350D-02-0.231D-02-0.203D-02 0.447D-02 Coeff: 0.579D-01 0.159D+00 0.298D+00 0.488D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=6.22D-07 MaxDP=9.84D-06 DE=-2.80D-08 OVMax= 4.13D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.68804729232 Delta-E= -0.000000003924 Rises=F Damp=F DIIS: error= 1.15D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.68804729232 IErMin=11 ErrMin= 1.15D-06 ErrMax= 1.15D-06 EMaxC= 1.00D-01 BMatC= 5.36D-10 BMatP= 2.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.612D-03 0.127D-02-0.176D-02-0.125D-02-0.239D-02-0.399D-02 Coeff-Com: 0.977D-02 0.406D-01 0.834D-01 0.338D+00 0.537D+00 Coeff: -0.612D-03 0.127D-02-0.176D-02-0.125D-02-0.239D-02-0.399D-02 Coeff: 0.977D-02 0.406D-01 0.834D-01 0.338D+00 0.537D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=3.06D-07 MaxDP=6.12D-06 DE=-3.92D-09 OVMax= 3.08D-05 Cycle 12 Pass 1 IDiag 1: E= -1682.68804729283 Delta-E= -0.000000000512 Rises=F Damp=F DIIS: error= 9.60D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.68804729283 IErMin=12 ErrMin= 9.60D-07 ErrMax= 9.60D-07 EMaxC= 1.00D-01 BMatC= 3.05D-10 BMatP= 5.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-03 0.410D-03-0.315D-03-0.275D-03-0.116D-02-0.463D-02 Coeff-Com: -0.921D-02-0.201D-01-0.273D-01 0.101D+00 0.457D+00 0.504D+00 Coeff: -0.197D-03 0.410D-03-0.315D-03-0.275D-03-0.116D-02-0.463D-02 Coeff: -0.921D-02-0.201D-01-0.273D-01 0.101D+00 0.457D+00 0.504D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.70D-07 MaxDP=4.02D-06 DE=-5.12D-10 OVMax= 1.07D-05 Cycle 13 Pass 1 IDiag 1: E= -1682.68804729320 Delta-E= -0.000000000363 Rises=F Damp=F DIIS: error= 4.85D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.68804729320 IErMin=13 ErrMin= 4.85D-07 ErrMax= 4.85D-07 EMaxC= 1.00D-01 BMatC= 3.29D-11 BMatP= 3.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-03 0.302D-03-0.697D-04-0.115D-03-0.710D-03-0.338D-02 Coeff-Com: -0.778D-02-0.187D-01-0.239D-01 0.420D-01 0.277D+00 0.342D+00 Coeff-Com: 0.393D+00 Coeff: -0.149D-03 0.302D-03-0.697D-04-0.115D-03-0.710D-03-0.338D-02 Coeff: -0.778D-02-0.187D-01-0.239D-01 0.420D-01 0.277D+00 0.342D+00 Coeff: 0.393D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=6.35D-08 MaxDP=1.42D-06 DE=-3.63D-10 OVMax= 6.31D-06 Cycle 14 Pass 1 IDiag 1: E= -1682.68804729327 Delta-E= -0.000000000070 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.68804729327 IErMin=14 ErrMin= 1.29D-07 ErrMax= 1.29D-07 EMaxC= 1.00D-01 BMatC= 2.30D-12 BMatP= 3.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.294D-05-0.745D-05 0.454D-04 0.207D-04-0.188D-04-0.217D-03 Coeff-Com: -0.136D-02-0.311D-02-0.491D-02-0.638D-02 0.203D-01 0.331D-01 Coeff-Com: 0.193D+00 0.770D+00 Coeff: 0.294D-05-0.745D-05 0.454D-04 0.207D-04-0.188D-04-0.217D-03 Coeff: -0.136D-02-0.311D-02-0.491D-02-0.638D-02 0.203D-01 0.331D-01 Coeff: 0.193D+00 0.770D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=2.01D-08 MaxDP=6.62D-07 DE=-7.00D-11 OVMax= 2.52D-06 Cycle 15 Pass 1 IDiag 1: E= -1682.68804729326 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 3.59D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1682.68804729327 IErMin=15 ErrMin= 3.59D-08 ErrMax= 3.59D-08 EMaxC= 1.00D-01 BMatC= 1.25D-13 BMatP= 2.30D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.445D-05-0.100D-04 0.255D-04 0.136D-04 0.166D-04-0.670D-05 Coeff-Com: -0.403D-03-0.900D-03-0.163D-02-0.425D-02-0.339D-02 0.437D-02 Coeff-Com: 0.746D-01 0.373D+00 0.558D+00 Coeff: 0.445D-05-0.100D-04 0.255D-04 0.136D-04 0.166D-04-0.670D-05 Coeff: -0.403D-03-0.900D-03-0.163D-02-0.425D-02-0.339D-02 0.437D-02 Coeff: 0.746D-01 0.373D+00 0.558D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=4.87D-09 MaxDP=1.53D-07 DE= 1.36D-12 OVMax= 4.94D-07 SCF Done: E(RB+HF-LYP) = -1682.68804729 A.U. after 15 cycles Convg = 0.4869D-08 -V/T = 2.4851 S**2 = 0.0000 KE= 1.133036590701D+03 PE=-8.122140810843D+03 EE= 3.301139887350D+03 Leave Link 502 at Wed Apr 9 12:52:36 2008, MaxMem= 1258291200 cpu: 134.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2728 LenP2D= 11282. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 12:52:46 2008, MaxMem= 1258291200 cpu: 24.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 12:52:46 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Apr 9 12:53:24 2008, MaxMem= 1258291200 cpu: 97.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-5.25254047D-03 2.30863704D-01-1.47908329D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.005887240 -0.002180655 -0.008001130 2 29 -0.010464303 -0.006617496 0.007072041 3 29 0.002680379 -0.005975395 0.005138824 4 29 0.008495468 -0.009882000 -0.005731314 5 29 -0.001567185 0.009470103 -0.002723908 6 29 -0.006091793 0.007752764 0.003287949 7 29 0.007421795 0.007368590 0.008837478 8 29 0.006611062 0.005413330 -0.005560687 9 6 -0.005714176 -0.028417302 -0.012421897 10 8 0.004515993 0.023068061 0.010102645 ------------------------------------------------------------------- Cartesian Forces: Max 0.028417302 RMS 0.009533798 Leave Link 716 at Wed Apr 9 12:53:24 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 Trust test= 1.36D+00 RLast= 2.60D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01393 0.01880 0.03516 0.05531 0.06026 Eigenvalues --- 0.09234 0.09797 0.09885 0.10817 0.11470 Eigenvalues --- 0.15269 0.15895 0.17205 0.20062 0.20123 Eigenvalues --- 0.20323 0.20362 0.23767 0.24068 0.25284 Eigenvalues --- 0.32137 0.33210 0.39832 1.44005 RFO step: Lambda=-5.67160201D-03. Quartic linear search produced a step of 0.43051. TrRot= -0.000619 0.003706 -0.001195 -1.661008 -0.000326 1.661232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.08102 -0.00589 -0.01454 -0.03985 -0.05531 2.02570 Y1 1.68439 -0.00218 -0.01605 -0.01161 -0.02274 1.66165 Z1 2.39021 -0.00800 -0.01804 -0.05408 -0.07391 2.31630 X2 2.94708 -0.01046 -0.02810 -0.08205 -0.11111 2.83597 Y2 1.31193 -0.00662 -0.01894 -0.03467 -0.04998 1.26195 Z2 -2.27681 0.00707 0.02148 0.04244 0.06224 -2.21457 X3 -1.67022 0.00268 0.01098 0.01310 0.02293 -1.64728 Y3 2.00862 -0.00598 -0.01940 -0.03491 -0.05198 1.95665 Z3 -3.15301 0.00514 0.02160 0.02668 0.04651 -3.10650 X4 -2.56179 0.00850 0.02510 0.05761 0.08165 -2.48014 Y4 2.26176 -0.00988 -0.02913 -0.05983 -0.08534 2.17641 Z4 1.50909 -0.00573 -0.01298 -0.05191 -0.06671 1.44237 X5 1.18103 -0.00157 -0.00875 -0.01849 -0.02714 1.15389 Y5 -2.97408 0.00947 0.00520 0.03859 0.04847 -2.92561 Z5 2.24612 -0.00272 -0.01751 -0.03732 -0.05511 2.19102 X6 2.20092 -0.00609 -0.01884 -0.04484 -0.06363 2.13729 Y6 -3.38985 0.00775 0.02128 0.06288 0.08760 -3.30226 Z6 -2.34962 0.00329 0.01059 0.02818 0.03859 -2.31103 X7 -2.44634 0.00742 0.02009 0.05037 0.07033 -2.37601 Y7 -2.66946 0.00737 0.02157 0.06192 0.08567 -2.58378 Z7 -3.10804 0.00884 0.02358 0.05834 0.08163 -3.02641 X8 -3.46078 0.00661 0.02234 0.05278 0.07508 -3.38571 Y8 -2.41544 0.00541 0.01238 0.04360 0.05941 -2.35603 Z8 1.54107 -0.00556 -0.01566 -0.03887 -0.05486 1.48622 X9 2.57106 -0.00571 -0.01461 -0.03027 -0.04412 2.52694 Y9 -5.47749 -0.02842 -0.02133 -0.03105 -0.04654 -5.52403 Z9 4.87750 -0.01242 -0.02980 -0.05942 -0.08869 4.78881 X10 2.48952 0.00452 0.00634 0.04373 0.05133 2.54085 Y10 -7.71291 0.02307 0.04441 -0.07478 -0.02456 -7.73747 Z10 4.62374 0.01010 0.01674 0.09233 0.11032 4.73405 Item Value Threshold Converged? Maximum Force 0.028417 0.000450 NO RMS Force 0.009534 0.000300 NO Maximum Displacement 0.111114 0.001800 NO RMS Displacement 0.065674 0.001200 NO Predicted change in Energy=-9.453203D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 12:53:24 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 1.071956 0.879306 1.225731 2 29 0 1.500729 0.667795 -1.171901 3 29 0 -0.871704 1.035413 -1.643890 4 29 0 -1.312436 1.151708 0.763272 5 29 0 0.610610 -1.548168 1.159436 6 29 0 1.131007 -1.747480 -1.222946 7 29 0 -1.257330 -1.367280 -1.601509 8 29 0 -1.791639 -1.246755 0.786471 9 6 0 1.337196 -2.923192 2.534130 10 8 0 1.344562 -4.094490 2.505153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.444836 0.000000 3 Cu 3.469425 2.446703 0.000000 4 Cu 2.444053 3.448617 2.449938 0.000000 5 Cu 2.471814 3.337354 4.090328 3.338320 0.000000 6 Cu 3.591589 2.443942 3.454351 4.280276 2.446688 7 Cu 4.297209 3.454415 2.433811 3.455507 3.338374 8 Cu 3.593502 4.282570 3.458501 2.445976 2.449643 9 C 4.030044 5.163003 6.164872 5.173133 2.075669 10 O 5.142945 6.018677 6.960051 6.133219 2.972103 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.447859 0.000000 8 Cu 3.581947 2.449993 0.000000 9 C 3.942136 5.124055 3.956559 0.000000 10 O 4.410532 5.574244 4.571566 1.171679 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): 0.3231778 0.2487274 0.2477831 Leave Link 202 at Wed Apr 9 12:53:25 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2051.9821025115 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 12:53:25 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2727 LenP2D= 11345. 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= 618 NPtTot= 106390 NUsed= 110757 NTot= 110789 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 12:53:29 2008, MaxMem= 1258291200 cpu: 10.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 12:53:29 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -1484.85952745056 Leave Link 401 at Wed Apr 9 12:53:32 2008, MaxMem= 1258291200 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. 110756 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252031879. IEnd= 1081915 IEndB= 1081915 NGot=1258291200 MDV=1012632292 LenX=1012632292 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1682.68811453530 DIIS: error= 6.50D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.68811453530 IErMin= 1 ErrMin= 6.50D-03 ErrMax= 6.50D-03 EMaxC= 1.00D-01 BMatC= 4.89D-03 BMatP= 4.89D-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= 0.105 Goal= None Shift= 0.000 GapD= 0.105 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.38D-03 MaxDP=4.28D-02 OVMax= 3.84D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.69664978923 Delta-E= -0.008535253929 Rises=F Damp=F DIIS: error= 2.95D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.69664978923 IErMin= 2 ErrMin= 2.95D-03 ErrMax= 2.95D-03 EMaxC= 1.00D-01 BMatC= 1.77D-03 BMatP= 4.89D-03 IDIUse=3 WtCom= 9.70D-01 WtEn= 2.95D-02 Coeff-Com: 0.288D+00 0.712D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.280D+00 0.720D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=5.14D-04 MaxDP=9.18D-03 DE=-8.54D-03 OVMax= 1.06D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.69621288392 Delta-E= 0.000436905307 Rises=F Damp=F DIIS: error= 3.69D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.69664978923 IErMin= 2 ErrMin= 2.95D-03 ErrMax= 3.69D-03 EMaxC= 1.00D-01 BMatC= 2.68D-03 BMatP= 1.77D-03 IDIUse=3 WtCom= 1.41D-01 WtEn= 8.59D-01 Coeff-Com: -0.316D-01 0.566D+00 0.466D+00 Coeff-En: 0.000D+00 0.556D+00 0.444D+00 Coeff: -0.446D-02 0.557D+00 0.447D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=3.05D-04 MaxDP=4.77D-03 DE= 4.37D-04 OVMax= 6.65D-03 Cycle 4 Pass 1 IDiag 1: E= -1682.69786779866 Delta-E= -0.001654914741 Rises=F Damp=F DIIS: error= 7.69D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.69786779866 IErMin= 4 ErrMin= 7.69D-04 ErrMax= 7.69D-04 EMaxC= 1.00D-01 BMatC= 1.06D-04 BMatP= 1.77D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.69D-03 Coeff-Com: -0.250D-01 0.293D+00 0.290D+00 0.442D+00 Coeff-En: 0.000D+00 0.000D+00 0.955D-02 0.990D+00 Coeff: -0.248D-01 0.291D+00 0.287D+00 0.447D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=1.33D-04 MaxDP=2.54D-03 DE=-1.65D-03 OVMax= 9.19D-03 Cycle 5 Pass 1 IDiag 1: E= -1682.69801129690 Delta-E= -0.000143498237 Rises=F Damp=F DIIS: error= 2.01D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.69801129690 IErMin= 5 ErrMin= 2.01D-04 ErrMax= 2.01D-04 EMaxC= 1.00D-01 BMatC= 1.22D-05 BMatP= 1.06D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.01D-03 Coeff-Com: -0.130D-01 0.122D+00 0.132D+00 0.286D+00 0.473D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.481D-01 0.952D+00 Coeff: -0.130D-01 0.122D+00 0.132D+00 0.286D+00 0.474D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=3.62D-05 MaxDP=8.86D-04 DE=-1.43D-04 OVMax= 3.06D-03 Cycle 6 Pass 1 IDiag 1: E= -1682.69802215640 Delta-E= -0.000010859501 Rises=F Damp=F DIIS: error= 9.94D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.69802215640 IErMin= 6 ErrMin= 9.94D-05 ErrMax= 9.94D-05 EMaxC= 1.00D-01 BMatC= 5.34D-06 BMatP= 1.22D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.378D-02 0.201D-01 0.296D-01 0.117D+00 0.396D+00 0.441D+00 Coeff: -0.378D-02 0.201D-01 0.296D-01 0.117D+00 0.396D+00 0.441D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.82D-05 MaxDP=3.44D-04 DE=-1.09D-05 OVMax= 8.54D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.69802728471 Delta-E= -0.000005128304 Rises=F Damp=F DIIS: error= 3.58D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.69802728471 IErMin= 7 ErrMin= 3.58D-05 ErrMax= 3.58D-05 EMaxC= 1.00D-01 BMatC= 5.00D-07 BMatP= 5.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.355D-03-0.624D-02-0.683D-04 0.426D-01 0.214D+00 0.297D+00 Coeff-Com: 0.453D+00 Coeff: -0.355D-03-0.624D-02-0.683D-04 0.426D-01 0.214D+00 0.297D+00 Coeff: 0.453D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=6.14D-06 MaxDP=1.95D-04 DE=-5.13D-06 OVMax= 5.40D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.69802773634 Delta-E= -0.000000451631 Rises=F Damp=F DIIS: error= 2.02D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.69802773634 IErMin= 8 ErrMin= 2.02D-05 ErrMax= 2.02D-05 EMaxC= 1.00D-01 BMatC= 7.60D-08 BMatP= 5.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.302D-03-0.693D-02-0.452D-02 0.111D-01 0.694D-01 0.130D+00 Coeff-Com: 0.310D+00 0.490D+00 Coeff: 0.302D-03-0.693D-02-0.452D-02 0.111D-01 0.694D-01 0.130D+00 Coeff: 0.310D+00 0.490D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=2.02D-06 MaxDP=5.57D-05 DE=-4.52D-07 OVMax= 9.34D-05 Cycle 9 Pass 1 IDiag 1: E= -1682.69802779061 Delta-E= -0.000000054278 Rises=F Damp=F DIIS: error= 8.69D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.69802779061 IErMin= 9 ErrMin= 8.69D-06 ErrMax= 8.69D-06 EMaxC= 1.00D-01 BMatC= 2.11D-08 BMatP= 7.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.326D-03-0.415D-02-0.363D-02-0.371D-03 0.959D-03 0.300D-01 Coeff-Com: 0.139D+00 0.395D+00 0.443D+00 Coeff: 0.326D-03-0.415D-02-0.363D-02-0.371D-03 0.959D-03 0.300D-01 Coeff: 0.139D+00 0.395D+00 0.443D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=2.47D-05 DE=-5.43D-08 OVMax= 1.01D-04 Cycle 10 Pass 1 IDiag 1: E= -1682.69802781720 Delta-E= -0.000000026581 Rises=F Damp=F DIIS: error= 3.37D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.69802781720 IErMin=10 ErrMin= 3.37D-06 ErrMax= 3.37D-06 EMaxC= 1.00D-01 BMatC= 2.28D-09 BMatP= 2.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-03-0.143D-02-0.159D-02-0.309D-02-0.134D-01-0.771D-02 Coeff-Com: 0.384D-01 0.163D+00 0.298D+00 0.527D+00 Coeff: 0.147D-03-0.143D-02-0.159D-02-0.309D-02-0.134D-01-0.771D-02 Coeff: 0.384D-01 0.163D+00 0.298D+00 0.527D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=5.23D-07 MaxDP=9.63D-06 DE=-2.66D-08 OVMax= 3.32D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.69802782050 Delta-E= -0.000000003301 Rises=F Damp=F DIIS: error= 1.41D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.69802782050 IErMin=11 ErrMin= 1.41D-06 ErrMax= 1.41D-06 EMaxC= 1.00D-01 BMatC= 8.42D-10 BMatP= 2.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.741D-04-0.551D-03-0.709D-03-0.222D-02-0.102D-01-0.106D-01 Coeff-Com: 0.825D-02 0.721D-01 0.171D+00 0.412D+00 0.361D+00 Coeff: 0.741D-04-0.551D-03-0.709D-03-0.222D-02-0.102D-01-0.106D-01 Coeff: 0.825D-02 0.721D-01 0.171D+00 0.412D+00 0.361D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=2.15D-07 MaxDP=4.86D-06 DE=-3.30D-09 OVMax= 1.41D-05 Cycle 12 Pass 1 IDiag 1: E= -1682.69802782122 Delta-E= -0.000000000719 Rises=F Damp=F DIIS: error= 3.89D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.69802782122 IErMin=12 ErrMin= 3.89D-07 ErrMax= 3.89D-07 EMaxC= 1.00D-01 BMatC= 5.25D-11 BMatP= 8.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.521D-06 0.114D-03 0.680D-04-0.369D-03-0.188D-02-0.336D-02 Coeff-Com: -0.679D-02-0.963D-03 0.158D-01 0.115D+00 0.200D+00 0.682D+00 Coeff: -0.521D-06 0.114D-03 0.680D-04-0.369D-03-0.188D-02-0.336D-02 Coeff: -0.679D-02-0.963D-03 0.158D-01 0.115D+00 0.200D+00 0.682D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=9.82D-08 MaxDP=1.55D-06 DE=-7.19D-10 OVMax= 8.41D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.69802782127 Delta-E= -0.000000000050 Rises=F Damp=F DIIS: error= 3.34D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.69802782127 IErMin=13 ErrMin= 3.34D-07 ErrMax= 3.34D-07 EMaxC= 1.00D-01 BMatC= 2.10D-11 BMatP= 5.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.587D-05 0.126D-03 0.991D-04-0.126D-03-0.768D-03-0.177D-02 Coeff-Com: -0.573D-02-0.488D-02 0.587D-03 0.523D-01 0.113D+00 0.504D+00 Coeff-Com: 0.344D+00 Coeff: -0.587D-05 0.126D-03 0.991D-04-0.126D-03-0.768D-03-0.177D-02 Coeff: -0.573D-02-0.488D-02 0.587D-03 0.523D-01 0.113D+00 0.504D+00 Coeff: 0.344D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=4.20D-08 MaxDP=9.57D-07 DE=-4.96D-11 OVMax= 3.38D-06 Cycle 14 Pass 1 IDiag 1: E= -1682.69802782130 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 8.99D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.69802782130 IErMin=14 ErrMin= 8.99D-08 ErrMax= 8.99D-08 EMaxC= 1.00D-01 BMatC= 2.13D-12 BMatP= 2.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.367D-05 0.387D-04 0.420D-04 0.526D-04 0.232D-03 0.965D-04 Coeff-Com: -0.980D-03-0.363D-02-0.713D-02-0.130D-01-0.684D-03 0.603D-01 Coeff-Com: 0.244D+00 0.721D+00 Coeff: -0.367D-05 0.387D-04 0.420D-04 0.526D-04 0.232D-03 0.965D-04 Coeff: -0.980D-03-0.363D-02-0.713D-02-0.130D-01-0.684D-03 0.603D-01 Coeff: 0.244D+00 0.721D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.63D-08 MaxDP=4.48D-07 DE=-3.41D-11 OVMax= 1.83D-06 Cycle 15 Pass 1 IDiag 1: E= -1682.69802782130 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 5.32D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.69802782130 IErMin=15 ErrMin= 5.32D-08 ErrMax= 5.32D-08 EMaxC= 1.00D-01 BMatC= 1.87D-13 BMatP= 2.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-05 0.153D-04 0.181D-04 0.358D-04 0.150D-03 0.148D-03 Coeff-Com: -0.235D-03-0.169D-02-0.433D-02-0.103D-01-0.577D-02 0.164D-02 Coeff-Com: 0.129D+00 0.380D+00 0.511D+00 Coeff: -0.174D-05 0.153D-04 0.181D-04 0.358D-04 0.150D-03 0.148D-03 Coeff: -0.235D-03-0.169D-02-0.433D-02-0.103D-01-0.577D-02 0.164D-02 Coeff: 0.129D+00 0.380D+00 0.511D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=5.90D-09 MaxDP=1.38D-07 DE=-9.09D-13 OVMax= 5.53D-07 SCF Done: E(RB+HF-LYP) = -1682.69802782 A.U. after 15 cycles Convg = 0.5902D-08 -V/T = 2.4854 S**2 = 0.0000 KE= 1.132821065346D+03 PE=-8.214887993579D+03 EE= 3.347386797900D+03 Leave Link 502 at Wed Apr 9 12:54:25 2008, MaxMem= 1258291200 cpu: 134.6 (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= 2727 LenP2D= 11345. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 12:54:35 2008, MaxMem= 1258291200 cpu: 24.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 12:54:35 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Apr 9 12:55:13 2008, MaxMem= 1258291200 cpu: 100.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 4.62168446D-02 1.18255714D-01 8.66823334D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.002070117 -0.000054899 -0.002953694 2 29 -0.005770819 -0.003576973 0.003980858 3 29 0.000036087 -0.000933333 0.000160418 4 29 0.004810437 -0.005550885 -0.003226244 5 29 0.001371035 0.004180169 0.002631108 6 29 -0.002090892 0.002613650 0.000766574 7 29 0.003842929 0.003864151 0.004674674 8 29 0.001904196 0.001903915 -0.002138976 9 6 -0.004883651 0.003524509 -0.009535657 10 8 0.002850796 -0.005970303 0.005640939 ------------------------------------------------------------------- Cartesian Forces: Max 0.009535657 RMS 0.003849045 Leave Link 716 at Wed Apr 9 12:55:13 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 Trust test= 1.06D+00 RLast= 3.60D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01402 0.01826 0.03839 0.05331 0.05534 Eigenvalues --- 0.09154 0.09798 0.09887 0.10817 0.11434 Eigenvalues --- 0.15305 0.15893 0.17334 0.20061 0.20124 Eigenvalues --- 0.20329 0.20360 0.23771 0.24054 0.25291 Eigenvalues --- 0.32133 0.33215 0.39834 1.43993 RFO step: Lambda=-2.81385145D-03. Quartic linear search produced a step of 0.74678. TrRot= -0.000824 0.002745 -0.001634 -1.443000 0.000457 1.442894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.02570 -0.00207 -0.04131 0.00024 -0.04159 1.98411 Y1 1.66165 -0.00005 -0.01698 -0.00436 -0.01983 1.64182 Z1 2.31630 -0.00295 -0.05520 -0.00206 -0.05826 2.25803 X2 2.83597 -0.00577 -0.08298 -0.03207 -0.11587 2.72009 Y2 1.26195 -0.00358 -0.03733 -0.00397 -0.03786 1.22409 Z2 -2.21457 0.00398 0.04648 0.01229 0.05752 -2.15705 X3 -1.64728 0.00004 0.01713 -0.01291 0.00342 -1.64386 Y3 1.95665 -0.00093 -0.03882 0.02897 -0.00553 1.95112 Z3 -3.10650 0.00016 0.03473 -0.01930 0.01477 -3.09173 X4 -2.48014 0.00481 0.06097 0.02236 0.08281 -2.39733 Y4 2.17641 -0.00555 -0.06373 -0.02065 -0.08201 2.09441 Z4 1.44237 -0.00323 -0.04982 -0.01837 -0.06874 1.37363 X5 1.15389 0.00137 -0.02027 0.00018 -0.02110 1.13279 Y5 -2.92561 0.00418 0.03619 -0.00499 0.03286 -2.89275 Z5 2.19102 0.00263 -0.04115 -0.00781 -0.05197 2.13905 X6 2.13729 -0.00209 -0.04752 -0.01013 -0.05894 2.07835 Y6 -3.30226 0.00261 0.06541 0.01005 0.07903 -3.22323 Z6 -2.31103 0.00077 0.02882 -0.01042 0.01518 -2.29585 X7 -2.37601 0.00384 0.05252 0.00713 0.05840 -2.31761 Y7 -2.58378 0.00386 0.06398 0.03676 0.10507 -2.47871 Z7 -3.02641 0.00467 0.06096 0.00287 0.06121 -2.96520 X8 -3.38571 0.00190 0.05607 0.00234 0.05742 -3.32829 Y8 -2.35603 0.00190 0.04437 0.00248 0.04930 -2.30673 Z8 1.48622 -0.00214 -0.04097 -0.01319 -0.05664 1.42957 X9 2.52694 -0.00488 -0.03295 -0.01979 -0.05389 2.47305 Y9 -5.52403 0.00352 -0.03476 -0.00197 -0.03637 -5.56040 Z9 4.78881 -0.00954 -0.06623 -0.04386 -0.11439 4.67443 X10 2.54085 0.00285 0.03834 0.05236 0.08934 2.63019 Y10 -7.73747 -0.00597 -0.01834 -0.06655 -0.08466 -7.82213 Z10 4.73405 0.00564 0.08238 0.12426 0.20131 4.93537 Item Value Threshold Converged? Maximum Force 0.009536 0.000450 NO RMS Force 0.003849 0.000300 NO Maximum Displacement 0.201312 0.001800 NO RMS Displacement 0.072238 0.001200 NO Predicted change in Energy=-3.638377D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 12:55:14 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 1.049947 0.868814 1.194899 2 29 0 1.439412 0.647760 -1.141461 3 29 0 -0.869894 1.032486 -1.636071 4 29 0 -1.268613 1.108312 0.726896 5 29 0 0.599446 -1.530778 1.131935 6 29 0 1.099817 -1.705661 -1.214912 7 29 0 -1.226427 -1.311679 -1.569119 8 29 0 -1.761255 -1.220669 0.756497 9 6 0 1.308682 -2.942438 2.473599 10 8 0 1.391837 -4.139291 2.611683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.378892 0.000000 3 Cu 3.424467 2.392812 0.000000 4 Cu 2.377417 3.322088 2.397570 0.000000 5 Cu 2.442326 3.258818 4.048597 3.258604 0.000000 6 Cu 3.526698 2.378931 3.399204 4.159150 2.405961 7 Cu 4.192401 3.336014 2.372068 3.336138 3.267646 8 Cu 3.530013 4.163837 3.405233 2.380699 2.410401 9 C 4.028356 5.096594 6.118464 5.109012 2.072646 10 O 5.215868 6.083108 7.064427 6.178006 3.101915 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.385811 0.000000 8 Cu 3.508191 2.388056 0.000000 9 C 3.895941 5.042789 3.916305 0.000000 10 O 4.544300 5.685930 4.679964 1.207659 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): 0.3410811 0.2547237 0.2531350 Leave Link 202 at Wed Apr 9 12:55:14 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2090.7878984991 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 12:55:14 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2723 LenP2D= 11445. 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= 612 NPtTot= 106390 NUsed= 110715 NTot= 110747 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 12:55:19 2008, MaxMem= 1258291200 cpu: 10.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 12:55:19 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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= -1506.06505180302 Leave Link 401 at Wed Apr 9 12:55:22 2008, MaxMem= 1258291200 cpu: 8.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 900 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 110714 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252031837. IEnd= 1081873 IEndB= 1081873 NGot=1258291200 MDV=1012632334 LenX=1012632334 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1682.67844149464 DIIS: error= 6.31D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.67844149464 IErMin= 1 ErrMin= 6.31D-03 ErrMax= 6.31D-03 EMaxC= 1.00D-01 BMatC= 9.36D-03 BMatP= 9.36D-03 IDIUse=3 WtCom= 9.37D-01 WtEn= 6.31D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.109 Goal= None Shift= 0.000 GapD= 0.109 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.75D-03 MaxDP=6.80D-02 OVMax= 5.67D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.69712982708 Delta-E= -0.018688332440 Rises=F Damp=F DIIS: error= 3.79D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.69712982708 IErMin= 2 ErrMin= 3.79D-03 ErrMax= 3.79D-03 EMaxC= 1.00D-01 BMatC= 2.81D-03 BMatP= 9.36D-03 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.79D-02 Coeff-Com: 0.252D+00 0.748D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.243D+00 0.757D+00 Gap= 0.086 Goal= None Shift= 0.000 RMSDP=6.87D-04 MaxDP=2.90D-02 DE=-1.87D-02 OVMax= 2.61D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.69390002490 Delta-E= 0.003229802178 Rises=F Damp=F DIIS: error= 6.88D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.69712982708 IErMin= 2 ErrMin= 3.79D-03 ErrMax= 6.88D-03 EMaxC= 1.00D-01 BMatC= 7.33D-03 BMatP= 2.81D-03 IDIUse=3 WtCom= 1.08D-01 WtEn= 8.92D-01 Coeff-Com: -0.280D-01 0.637D+00 0.391D+00 Coeff-En: 0.000D+00 0.659D+00 0.341D+00 Coeff: -0.301D-02 0.656D+00 0.347D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=3.89D-04 MaxDP=1.77D-02 DE= 3.23D-03 OVMax= 1.89D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.69916949983 Delta-E= -0.005269474933 Rises=F Damp=F DIIS: error= 1.43D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.69916949983 IErMin= 4 ErrMin= 1.43D-03 ErrMax= 1.43D-03 EMaxC= 1.00D-01 BMatC= 4.94D-04 BMatP= 2.81D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.43D-02 Coeff-Com: -0.387D-01 0.408D+00 0.247D+00 0.383D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.382D-01 0.403D+00 0.243D+00 0.392D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.46D-04 MaxDP=3.24D-03 DE=-5.27D-03 OVMax= 9.76D-03 Cycle 5 Pass 1 IDiag 1: E= -1682.69953008024 Delta-E= -0.000360580408 Rises=F Damp=F DIIS: error= 3.93D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.69953008024 IErMin= 5 ErrMin= 3.93D-04 ErrMax= 3.93D-04 EMaxC= 1.00D-01 BMatC= 5.52D-05 BMatP= 4.94D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.93D-03 Coeff-Com: -0.186D-01 0.175D+00 0.110D+00 0.273D+00 0.461D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.861D-01 0.914D+00 Coeff: -0.185D-01 0.174D+00 0.109D+00 0.272D+00 0.463D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=7.59D-05 MaxDP=1.53D-03 DE=-3.61D-04 OVMax= 3.21D-03 Cycle 6 Pass 1 IDiag 1: E= -1682.69957035030 Delta-E= -0.000040270060 Rises=F Damp=F DIIS: error= 1.97D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.69957035030 IErMin= 6 ErrMin= 1.97D-04 ErrMax= 1.97D-04 EMaxC= 1.00D-01 BMatC= 1.21D-05 BMatP= 5.52D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.97D-03 Coeff-Com: -0.404D-02 0.259D-01 0.218D-01 0.955D-01 0.366D+00 0.495D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.239D+00 0.761D+00 Coeff: -0.404D-02 0.259D-01 0.218D-01 0.954D-01 0.366D+00 0.495D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=2.64D-05 MaxDP=7.21D-04 DE=-4.03D-05 OVMax= 8.61D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.69958226736 Delta-E= -0.000011917064 Rises=F Damp=F DIIS: error= 7.03D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.69958226736 IErMin= 7 ErrMin= 7.03D-05 ErrMax= 7.03D-05 EMaxC= 1.00D-01 BMatC= 1.53D-06 BMatP= 1.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.598D-04-0.721D-02 0.200D-03 0.274D-01 0.211D+00 0.338D+00 Coeff-Com: 0.431D+00 Coeff: -0.598D-04-0.721D-02 0.200D-03 0.274D-01 0.211D+00 0.338D+00 Coeff: 0.431D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=2.24D-04 DE=-1.19D-05 OVMax= 5.07D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.69958398427 Delta-E= -0.000001716905 Rises=F Damp=F DIIS: error= 1.78D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.69958398427 IErMin= 8 ErrMin= 1.78D-05 ErrMax= 1.78D-05 EMaxC= 1.00D-01 BMatC= 7.58D-08 BMatP= 1.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-03-0.596D-02-0.271D-02 0.473D-02 0.553D-01 0.973D-01 Coeff-Com: 0.211D+00 0.640D+00 Coeff: 0.269D-03-0.596D-02-0.271D-02 0.473D-02 0.553D-01 0.973D-01 Coeff: 0.211D+00 0.640D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=4.37D-06 MaxDP=8.60D-05 DE=-1.72D-06 OVMax= 4.77D-04 Cycle 9 Pass 1 IDiag 1: E= -1682.69958398716 Delta-E= -0.000000002896 Rises=F Damp=F DIIS: error= 2.18D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.69958398716 IErMin= 8 ErrMin= 1.78D-05 ErrMax= 2.18D-05 EMaxC= 1.00D-01 BMatC= 5.40D-08 BMatP= 7.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.395D-03-0.419D-02-0.330D-02-0.310D-02-0.785D-02 0.689D-03 Coeff-Com: 0.550D-01 0.508D+00 0.454D+00 Coeff: 0.395D-03-0.419D-02-0.330D-02-0.310D-02-0.785D-02 0.689D-03 Coeff: 0.550D-01 0.508D+00 0.454D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.47D-06 MaxDP=5.17D-05 DE=-2.90D-09 OVMax= 2.02D-04 Cycle 10 Pass 1 IDiag 1: E= -1682.69958409737 Delta-E= -0.000000110204 Rises=F Damp=F DIIS: error= 3.39D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.69958409737 IErMin=10 ErrMin= 3.39D-06 ErrMax= 3.39D-06 EMaxC= 1.00D-01 BMatC= 3.08D-09 BMatP= 5.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-03-0.217D-02-0.184D-02-0.211D-02-0.855D-02-0.751D-02 Coeff-Com: 0.217D-01 0.269D+00 0.273D+00 0.458D+00 Coeff: 0.224D-03-0.217D-02-0.184D-02-0.211D-02-0.855D-02-0.751D-02 Coeff: 0.217D-01 0.269D+00 0.273D+00 0.458D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=6.87D-07 MaxDP=1.70D-05 DE=-1.10D-07 OVMax= 5.96D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.69958410077 Delta-E= -0.000000003401 Rises=F Damp=F DIIS: error= 2.00D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.69958410077 IErMin=11 ErrMin= 2.00D-06 ErrMax= 2.00D-06 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 3.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.443D-04-0.258D-03-0.380D-03-0.657D-03-0.545D-02-0.875D-02 Coeff-Com: -0.509D-02 0.505D-01 0.801D-01 0.421D+00 0.469D+00 Coeff: 0.443D-04-0.258D-03-0.380D-03-0.657D-03-0.545D-02-0.875D-02 Coeff: -0.509D-02 0.505D-01 0.801D-01 0.421D+00 0.469D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.92D-07 MaxDP=5.54D-06 DE=-3.40D-09 OVMax= 1.64D-05 Cycle 12 Pass 1 IDiag 1: E= -1682.69958410241 Delta-E= -0.000000001640 Rises=F Damp=F DIIS: error= 4.40D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.69958410241 IErMin=12 ErrMin= 4.40D-07 ErrMax= 4.40D-07 EMaxC= 1.00D-01 BMatC= 5.84D-11 BMatP= 1.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-05 0.953D-04 0.228D-04-0.774D-04-0.149D-02-0.320D-02 Coeff-Com: -0.492D-02-0.325D-02 0.290D-02 0.170D+00 0.196D+00 0.644D+00 Coeff: -0.207D-05 0.953D-04 0.228D-04-0.774D-04-0.149D-02-0.320D-02 Coeff: -0.492D-02-0.325D-02 0.290D-02 0.170D+00 0.196D+00 0.644D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=1.52D-06 DE=-1.64D-09 OVMax= 6.84D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.69958410250 Delta-E= -0.000000000088 Rises=F Damp=F DIIS: error= 2.56D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.69958410250 IErMin=13 ErrMin= 2.56D-07 ErrMax= 2.56D-07 EMaxC= 1.00D-01 BMatC= 2.80D-11 BMatP= 5.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-04 0.121D-03 0.962D-04 0.739D-04-0.207D-04-0.601D-03 Coeff-Com: -0.255D-02-0.118D-01-0.148D-01 0.310D-01 0.383D-01 0.470D+00 Coeff-Com: 0.491D+00 Coeff: -0.104D-04 0.121D-03 0.962D-04 0.739D-04-0.207D-04-0.601D-03 Coeff: -0.255D-02-0.118D-01-0.148D-01 0.310D-01 0.383D-01 0.470D+00 Coeff: 0.491D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.58D-08 MaxDP=6.73D-07 DE=-8.82D-11 OVMax= 2.45D-06 Cycle 14 Pass 1 IDiag 1: E= -1682.69958410251 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.69958410251 IErMin=14 ErrMin= 1.33D-07 ErrMax= 1.33D-07 EMaxC= 1.00D-01 BMatC= 3.76D-12 BMatP= 2.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.596D-05 0.613D-04 0.558D-04 0.537D-04 0.167D-03 0.318D-04 Coeff-Com: -0.920D-03-0.724D-02-0.876D-02-0.247D-02 0.237D-02 0.196D+00 Coeff-Com: 0.328D+00 0.493D+00 Coeff: -0.596D-05 0.613D-04 0.558D-04 0.537D-04 0.167D-03 0.318D-04 Coeff: -0.920D-03-0.724D-02-0.876D-02-0.247D-02 0.237D-02 0.196D+00 Coeff: 0.328D+00 0.493D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.59D-08 MaxDP=5.66D-07 DE=-1.23D-11 OVMax= 2.36D-06 Cycle 15 Pass 1 IDiag 1: E= -1682.69958410252 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.69958410252 IErMin=15 ErrMin= 1.01D-07 ErrMax= 1.01D-07 EMaxC= 1.00D-01 BMatC= 1.07D-12 BMatP= 3.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-05 0.180D-04 0.189D-04 0.223D-04 0.117D-03 0.147D-03 Coeff-Com: -0.812D-04-0.254D-02-0.291D-02-0.992D-02-0.723D-02 0.405D-01 Coeff-Com: 0.919D-01 0.384D+00 0.506D+00 Coeff: -0.201D-05 0.180D-04 0.189D-04 0.223D-04 0.117D-03 0.147D-03 Coeff: -0.812D-04-0.254D-02-0.291D-02-0.992D-02-0.723D-02 0.405D-01 Coeff: 0.919D-01 0.384D+00 0.506D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=2.68D-07 DE=-6.82D-12 OVMax= 9.89D-07 Cycle 16 Pass 1 IDiag 1: E= -1682.69958410251 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.25D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -1682.69958410252 IErMin=16 ErrMin= 1.25D-08 ErrMax= 1.25D-08 EMaxC= 1.00D-01 BMatC= 2.61D-14 BMatP= 1.07D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-06 0.903D-06 0.131D-05 0.350D-05 0.218D-04 0.542D-04 Coeff-Com: 0.631D-04-0.133D-03-0.774D-04-0.331D-02-0.309D-02-0.594D-02 Coeff-Com: 0.337D-02 0.974D-01 0.213D+00 0.699D+00 Coeff: -0.210D-06 0.903D-06 0.131D-05 0.350D-05 0.218D-04 0.542D-04 Coeff: 0.631D-04-0.133D-03-0.774D-04-0.331D-02-0.309D-02-0.594D-02 Coeff: 0.337D-02 0.974D-01 0.213D+00 0.699D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=2.57D-09 MaxDP=5.39D-08 DE= 1.36D-12 OVMax= 1.58D-07 SCF Done: E(RB+HF-LYP) = -1682.69958410 A.U. after 16 cycles Convg = 0.2569D-08 -V/T = 2.4859 S**2 = 0.0000 KE= 1.132447430916D+03 PE=-8.291572002893D+03 EE= 3.385637089375D+03 Leave Link 502 at Wed Apr 9 12:56:14 2008, MaxMem= 1258291200 cpu: 153.7 (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= 2723 LenP2D= 11445. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 12:56:25 2008, MaxMem= 1258291200 cpu: 24.9 (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 12:56:26 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Apr 9 12:57:04 2008, MaxMem= 1258291200 cpu: 101.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 2.62338780D-02 1.83167431D-01 5.02293371D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.002841770 0.002109651 0.003579886 2 29 -0.000760631 -0.000015852 0.000226096 3 29 -0.003041670 0.005166783 -0.005707405 4 29 0.000467264 -0.000541331 -0.000754602 5 29 0.004327766 -0.002216336 0.008034936 6 29 0.002722113 -0.003789842 -0.001919042 7 29 -0.000179015 0.000024158 -0.000053322 8 29 -0.003409972 -0.002638624 0.002229530 9 6 -0.000130083 -0.056797755 -0.001496929 10 8 -0.002837542 0.058699148 -0.004139148 ------------------------------------------------------------------- Cartesian Forces: Max 0.058699148 RMS 0.015200707 Leave Link 716 at Wed Apr 9 12:57:04 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 4 Trust test= 4.28D-01 RLast= 3.96D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01410 0.02535 0.03984 0.05531 0.06787 Eigenvalues --- 0.09256 0.09798 0.10003 0.10816 0.11696 Eigenvalues --- 0.15305 0.15889 0.17357 0.20061 0.20124 Eigenvalues --- 0.20295 0.20355 0.23775 0.24052 0.25307 Eigenvalues --- 0.32126 0.33245 0.39757 1.44786 RFO step: Lambda=-3.59570292D-03. Quartic linear search produced a step of -0.35109. TrRot= 0.000979 0.000293 0.001530 1.487039 0.001105 -1.486333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.98411 0.00284 0.01460 -0.00633 0.00829 1.99240 Y1 1.64182 0.00211 0.00696 0.00978 0.02094 1.66276 Z1 2.25803 0.00358 0.02046 -0.01084 0.00913 2.26717 X2 2.72009 -0.00076 0.04068 -0.06431 -0.02371 2.69638 Y2 1.22409 -0.00002 0.01329 -0.02116 -0.00805 1.21604 Z2 -2.15705 0.00023 -0.02020 0.02462 0.00437 -2.15268 X3 -1.64386 -0.00304 -0.00120 -0.01683 -0.01871 -1.66258 Y3 1.95112 0.00517 0.00194 -0.00830 -0.01068 1.94044 Z3 -3.09173 -0.00571 -0.00519 -0.02647 -0.03211 -3.12384 X4 -2.39733 0.00047 -0.02907 0.03967 0.01023 -2.38710 Y4 2.09441 -0.00054 0.02879 -0.04125 -0.01237 2.08204 Z4 1.37363 -0.00075 0.02413 -0.04833 -0.02474 1.34890 X5 1.13279 0.00433 0.00741 0.01612 0.02674 1.15953 Y5 -2.89275 -0.00222 -0.01154 0.01769 0.00967 -2.88308 Z5 2.13905 0.00803 0.01825 0.02581 0.04865 2.18770 X6 2.07835 0.00272 0.02069 -0.00735 0.01639 2.09474 Y6 -3.22323 -0.00379 -0.02775 0.01859 -0.00988 -3.23311 Z6 -2.29585 -0.00192 -0.00533 0.03721 0.03678 -2.25907 X7 -2.31761 -0.00018 -0.02050 0.03817 0.02013 -2.29748 Y7 -2.47871 0.00002 -0.03689 0.02663 -0.01483 -2.49354 Z7 -2.96520 -0.00005 -0.02149 0.04873 0.03173 -2.93348 X8 -3.32829 -0.00341 -0.02016 0.03721 0.01979 -3.30850 Y8 -2.30673 -0.00264 -0.01731 0.00944 -0.00830 -2.31503 Z8 1.42957 0.00223 0.01989 0.00367 0.02795 1.45752 X9 2.47305 -0.00013 0.01892 -0.02214 0.00214 2.47519 Y9 -5.56040 -0.05680 0.01277 -0.04475 -0.02479 -5.58519 Z9 4.67443 -0.00150 0.04016 -0.03503 0.01259 4.68701 X10 2.63019 -0.00284 -0.03137 -0.03682 -0.06129 2.56890 Y10 -7.82213 0.05870 0.02972 0.02115 0.05828 -7.76384 Z10 4.93537 -0.00414 -0.07068 -0.05351 -0.11434 4.82103 Item Value Threshold Converged? Maximum Force 0.058699 0.000450 NO RMS Force 0.015201 0.000300 NO Maximum Displacement 0.114340 0.001800 NO RMS Displacement 0.032850 0.001200 NO Predicted change in Energy=-3.719374D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 12:57:04 2008, MaxMem= 1258291200 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 1.054334 0.879893 1.199733 2 29 0 1.426865 0.643501 -1.139151 3 29 0 -0.879797 1.026836 -1.653065 4 29 0 -1.263201 1.101769 0.713805 5 29 0 0.613599 -1.525662 1.157680 6 29 0 1.108490 -1.710889 -1.195450 7 29 0 -1.215776 -1.319525 -1.552328 8 29 0 -1.750780 -1.225063 0.771285 9 6 0 1.309812 -2.955556 2.480259 10 8 0 1.359406 -4.108449 2.551177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.380134 0.000000 3 Cu 3.449770 2.394106 0.000000 4 Cu 2.378303 3.298470 2.398892 0.000000 5 Cu 2.445957 3.262223 4.079922 3.259263 0.000000 6 Cu 3.528737 2.376485 3.414357 4.145023 2.411731 7 Cu 4.191024 3.317791 2.372433 3.316666 3.276164 8 Cu 3.533139 4.151954 3.421569 2.378063 2.414529 9 C 4.051626 5.105589 6.143142 5.118851 2.068459 10 O 5.177164 6.016984 7.004344 6.115585 3.028011 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.383850 0.000000 8 Cu 3.504212 2.386280 0.000000 9 C 3.885944 5.031595 3.909274 0.000000 10 O 4.455162 5.590028 4.599477 1.156137 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): 0.3427951 0.2557376 0.2536140 Leave Link 202 at Wed Apr 9 12:57:05 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2093.2489739254 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 12:57:05 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2726 LenP2D= 11465. 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= 612 NPtTot= 106390 NUsed= 110715 NTot= 110747 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 12:57:09 2008, MaxMem= 1258291200 cpu: 10.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 12:57:09 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -1506.34104968016 Leave Link 401 at Wed Apr 9 12:57:12 2008, MaxMem= 1258291200 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. 110714 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252031837. IEnd= 1081873 IEndB= 1081873 NGot=1258291200 MDV=1012632334 LenX=1012632334 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1682.69636496202 DIIS: error= 4.29D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.69636496202 IErMin= 1 ErrMin= 4.29D-03 ErrMax= 4.29D-03 EMaxC= 1.00D-01 BMatC= 2.86D-03 BMatP= 2.86D-03 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.29D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.093 Goal= None Shift= 0.000 GapD= 0.093 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=7.17D-04 MaxDP=2.39D-02 OVMax= 2.52D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.69867578649 Delta-E= -0.002310824472 Rises=F Damp=T DIIS: error= 2.28D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.69867578649 IErMin= 2 ErrMin= 2.28D-03 ErrMax= 2.28D-03 EMaxC= 1.00D-01 BMatC= 7.07D-04 BMatP= 2.86D-03 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.28D-02 Coeff-Com: -0.401D+00 0.140D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.392D+00 0.139D+01 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.65D-04 MaxDP=1.36D-02 DE=-2.31D-03 OVMax= 1.69D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.69954702897 Delta-E= -0.000871242482 Rises=F Damp=F DIIS: error= 4.22D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1682.69954702897 IErMin= 2 ErrMin= 2.28D-03 ErrMax= 4.22D-03 EMaxC= 1.00D-01 BMatC= 2.24D-03 BMatP= 7.07D-04 IDIUse=3 WtCom= 1.33D-01 WtEn= 8.67D-01 Coeff-Com: -0.576D+00 0.120D+01 0.374D+00 Coeff-En: 0.000D+00 0.255D+00 0.745D+00 Coeff: -0.769D-01 0.381D+00 0.696D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=5.83D-04 MaxDP=3.00D-02 DE=-8.71D-04 OVMax= 2.97D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.69523108532 Delta-E= 0.004315943648 Rises=F Damp=F DIIS: error= 7.29D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1682.69954702897 IErMin= 2 ErrMin= 2.28D-03 ErrMax= 7.29D-03 EMaxC= 1.00D-01 BMatC= 7.93D-03 BMatP= 7.07D-04 IDIUse=3 WtCom= 1.05D-01 WtEn= 8.95D-01 Coeff-Com: -0.268D+00 0.515D+00 0.546D+00 0.208D+00 Coeff-En: 0.000D+00 0.000D+00 0.700D+00 0.300D+00 Coeff: -0.281D-01 0.539D-01 0.684D+00 0.290D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=3.29D-04 MaxDP=1.32D-02 DE= 4.32D-03 OVMax= 1.28D-02 Cycle 5 Pass 1 IDiag 1: E= -1682.70100988420 Delta-E= -0.005778798879 Rises=F Damp=F DIIS: error= 2.25D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.70100988420 IErMin= 5 ErrMin= 2.25D-03 ErrMax= 2.25D-03 EMaxC= 1.00D-01 BMatC= 3.96D-04 BMatP= 7.07D-04 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.25D-02 Coeff-Com: -0.140D-01 0.120D-02 0.492D+00 0.201D+00 0.320D+00 Coeff-En: 0.000D+00 0.000D+00 0.208D+00 0.000D+00 0.792D+00 Coeff: -0.137D-01 0.118D-02 0.486D+00 0.197D+00 0.330D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=7.96D-05 MaxDP=5.47D-03 DE=-5.78D-03 OVMax= 5.65D-03 Cycle 6 Pass 1 IDiag 1: E= -1682.70132855680 Delta-E= -0.000318672598 Rises=F Damp=F DIIS: error= 6.64D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.70132855680 IErMin= 6 ErrMin= 6.64D-05 ErrMax= 6.64D-05 EMaxC= 1.00D-01 BMatC= 2.66D-06 BMatP= 3.96D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.344D-01-0.766D-01 0.188D+00 0.724D-01 0.203D+00 0.578D+00 Coeff: 0.344D-01-0.766D-01 0.188D+00 0.724D-01 0.203D+00 0.578D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.38D-05 MaxDP=2.82D-04 DE=-3.19D-04 OVMax= 5.51D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.70133075765 Delta-E= -0.000002200847 Rises=F Damp=F DIIS: error= 3.71D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.70133075765 IErMin= 7 ErrMin= 3.71D-05 ErrMax= 3.71D-05 EMaxC= 1.00D-01 BMatC= 6.24D-07 BMatP= 2.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.284D-01-0.580D-01 0.608D-01 0.206D-01 0.105D+00 0.426D+00 Coeff-Com: 0.417D+00 Coeff: 0.284D-01-0.580D-01 0.608D-01 0.206D-01 0.105D+00 0.426D+00 Coeff: 0.417D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=4.70D-06 MaxDP=1.33D-04 DE=-2.20D-06 OVMax= 1.54D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.70133112827 Delta-E= -0.000000370626 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.70133112827 IErMin= 8 ErrMin= 1.10D-05 ErrMax= 1.10D-05 EMaxC= 1.00D-01 BMatC= 5.57D-08 BMatP= 6.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-01-0.218D-01 0.163D-01 0.442D-02 0.408D-01 0.195D+00 Coeff-Com: 0.265D+00 0.490D+00 Coeff: 0.108D-01-0.218D-01 0.163D-01 0.442D-02 0.408D-01 0.195D+00 Coeff: 0.265D+00 0.490D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=2.61D-06 MaxDP=4.95D-05 DE=-3.71D-07 OVMax= 2.16D-04 Cycle 9 Pass 1 IDiag 1: E= -1682.70133118204 Delta-E= -0.000000053764 Rises=F Damp=F DIIS: error= 9.37D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.70133118204 IErMin= 9 ErrMin= 9.37D-06 ErrMax= 9.37D-06 EMaxC= 1.00D-01 BMatC= 1.24D-08 BMatP= 5.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-02-0.354D-02-0.146D-02-0.996D-03 0.684D-02 0.563D-01 Coeff-Com: 0.836D-01 0.344D+00 0.513D+00 Coeff: 0.187D-02-0.354D-02-0.146D-02-0.996D-03 0.684D-02 0.563D-01 Coeff: 0.836D-01 0.344D+00 0.513D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.19D-06 MaxDP=2.92D-05 DE=-5.38D-08 OVMax= 8.50D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.70133120301 Delta-E= -0.000000020973 Rises=F Damp=F DIIS: error= 1.40D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.70133120301 IErMin=10 ErrMin= 1.40D-06 ErrMax= 1.40D-06 EMaxC= 1.00D-01 BMatC= 4.43D-10 BMatP= 1.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.330D-03-0.539D-03-0.207D-02-0.935D-03 0.993D-03 0.183D-01 Coeff-Com: 0.294D-01 0.139D+00 0.283D+00 0.533D+00 Coeff: 0.330D-03-0.539D-03-0.207D-02-0.935D-03 0.993D-03 0.183D-01 Coeff: 0.294D-01 0.139D+00 0.283D+00 0.533D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=3.29D-07 MaxDP=5.31D-06 DE=-2.10D-08 OVMax= 1.50D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.70133120370 Delta-E= -0.000000000689 Rises=F Damp=F DIIS: error= 6.03D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.70133120370 IErMin=11 ErrMin= 6.03D-07 ErrMax= 6.03D-07 EMaxC= 1.00D-01 BMatC= 1.32D-10 BMatP= 4.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-03 0.418D-03-0.129D-02-0.488D-03-0.714D-03 0.277D-02 Coeff-Com: 0.828D-02 0.459D-01 0.121D+00 0.366D+00 0.457D+00 Coeff: -0.188D-03 0.418D-03-0.129D-02-0.488D-03-0.714D-03 0.277D-02 Coeff: 0.828D-02 0.459D-01 0.121D+00 0.366D+00 0.457D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.28D-07 MaxDP=2.58D-06 DE=-6.89D-10 OVMax= 9.44D-06 Cycle 12 Pass 1 IDiag 1: E= -1682.70133120380 Delta-E= -0.000000000098 Rises=F Damp=F DIIS: error= 5.15D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.70133120380 IErMin=12 ErrMin= 5.15D-07 ErrMax= 5.15D-07 EMaxC= 1.00D-01 BMatC= 4.58D-11 BMatP= 1.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-03 0.290D-03-0.502D-03-0.139D-03-0.740D-03-0.151D-02 Coeff-Com: -0.556D-03-0.281D-03 0.222D-01 0.161D+00 0.372D+00 0.448D+00 Coeff: -0.138D-03 0.290D-03-0.502D-03-0.139D-03-0.740D-03-0.151D-02 Coeff: -0.556D-03-0.281D-03 0.222D-01 0.161D+00 0.372D+00 0.448D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=6.18D-08 MaxDP=1.01D-06 DE=-9.78D-11 OVMax= 4.25D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.70133120387 Delta-E= -0.000000000073 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.70133120387 IErMin=13 ErrMin= 1.59D-07 ErrMax= 1.59D-07 EMaxC= 1.00D-01 BMatC= 5.94D-12 BMatP= 4.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.686D-04 0.140D-03-0.164D-03-0.225D-04-0.450D-03-0.159D-02 Coeff-Com: -0.183D-02-0.830D-02-0.485D-02 0.617D-01 0.217D+00 0.317D+00 Coeff-Com: 0.421D+00 Coeff: -0.686D-04 0.140D-03-0.164D-03-0.225D-04-0.450D-03-0.159D-02 Coeff: -0.183D-02-0.830D-02-0.485D-02 0.617D-01 0.217D+00 0.317D+00 Coeff: 0.421D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=3.26D-07 DE=-7.32D-11 OVMax= 1.05D-06 Cycle 14 Pass 1 IDiag 1: E= -1682.70133120388 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 3.86D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.70133120388 IErMin=14 ErrMin= 3.86D-08 ErrMax= 3.86D-08 EMaxC= 1.00D-01 BMatC= 5.19D-13 BMatP= 5.94D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.218D-04 0.420D-04-0.420D-05 0.975D-05-0.131D-03-0.661D-03 Coeff-Com: -0.105D-02-0.435D-02-0.663D-02 0.156D-02 0.479D-01 0.903D-01 Coeff-Com: 0.256D+00 0.617D+00 Coeff: -0.218D-04 0.420D-04-0.420D-05 0.975D-05-0.131D-03-0.661D-03 Coeff: -0.105D-02-0.435D-02-0.663D-02 0.156D-02 0.479D-01 0.903D-01 Coeff: 0.256D+00 0.617D+00 Gap= 0.094 Goal= None Shift= 0.000 RMSDP=9.60D-09 MaxDP=1.46D-07 DE=-9.55D-12 OVMax= 7.36D-07 SCF Done: E(RB+HF-LYP) = -1682.70133120 A.U. after 14 cycles Convg = 0.9596D-08 -V/T = 2.4856 S**2 = 0.0000 KE= 1.132643854183D+03 PE=-8.296768319156D+03 EE= 3.388174159844D+03 Leave Link 502 at Wed Apr 9 12:58:03 2008, MaxMem= 1258291200 cpu: 130.3 (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= 2726 LenP2D= 11465. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 12:58:15 2008, MaxMem= 1258291200 cpu: 25.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 12:58:15 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Apr 9 12:58:53 2008, MaxMem= 1258291200 cpu: 102.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 9.62104393D-02 4.73592562D-03 1.81392845D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.002848669 0.001890758 0.003583504 2 29 -0.001181727 0.000127325 0.000453291 3 29 -0.003052056 0.005447505 -0.005773654 4 29 0.000788637 -0.000491551 -0.001122625 5 29 0.003623136 0.000032226 0.006646523 6 29 0.002846199 -0.004030975 -0.001602517 7 29 -0.000077244 0.000165705 0.000107886 8 29 -0.003331408 -0.002930082 0.002465659 9 6 -0.006087617 0.032383841 -0.011372508 10 8 0.003623410 -0.032594753 0.006614440 ------------------------------------------------------------------- Cartesian Forces: Max 0.032594753 RMS 0.009210561 Leave Link 716 at Wed Apr 9 12:58:54 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 4 5 Trust test= 4.70D-01 RLast= 1.80D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01210 0.01831 0.03908 0.05264 0.05555 Eigenvalues --- 0.09532 0.09801 0.10183 0.10812 0.11848 Eigenvalues --- 0.15708 0.15886 0.19221 0.19789 0.20060 Eigenvalues --- 0.20222 0.20353 0.23776 0.24108 0.25788 Eigenvalues --- 0.32122 0.33634 0.39607 1.54853 RFO step: Lambda=-2.81216098D-03. Quartic linear search produced a step of -0.30919. TrRot= 0.002022 0.002390 0.002822 -1.732099 -0.002378 1.734103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.99240 0.00285 -0.00256 0.02230 0.01920 2.01160 Y1 1.66276 0.00189 -0.00647 0.05222 0.05751 1.72027 Z1 2.26717 0.00358 -0.00282 0.01772 0.01292 2.28009 X2 2.69638 -0.00118 0.00733 -0.07767 -0.07162 2.62477 Y2 1.21604 0.00013 0.00249 0.01328 0.01838 1.23443 Z2 -2.15268 0.00045 -0.00135 0.01203 0.00960 -2.14308 X3 -1.66258 -0.00305 0.00579 -0.06234 -0.05967 -1.72224 Y3 1.94044 0.00545 0.00330 0.01120 0.00592 1.94636 Z3 -3.12384 -0.00577 0.00993 -0.08899 -0.08015 -3.20399 X4 -2.38710 0.00079 -0.00316 0.03730 0.03253 -2.35458 Y4 2.08204 -0.00049 0.00382 -0.02217 -0.01765 2.06439 Z4 1.34890 -0.00112 0.00765 -0.06524 -0.05871 1.29019 X5 1.15953 0.00362 -0.00827 0.03663 0.03696 1.19649 Y5 -2.88308 0.00003 -0.00299 0.02480 0.03178 -2.85131 Z5 2.18770 0.00665 -0.01504 0.03400 0.02803 2.21573 X6 2.09474 0.00285 -0.00507 0.03798 0.04055 2.13529 Y6 -3.23311 -0.00403 0.00305 0.00610 0.01063 -3.22248 Z6 -2.25907 -0.00160 -0.01137 0.05596 0.05416 -2.20492 X7 -2.29748 -0.00008 -0.00622 0.05031 0.05002 -2.24747 Y7 -2.49354 0.00017 0.00458 -0.00455 -0.00882 -2.50236 Z7 -2.93348 0.00011 -0.00981 0.07366 0.07340 -2.86008 X8 -3.30850 -0.00333 -0.00612 0.04647 0.04761 -3.26089 Y8 -2.31503 -0.00293 0.00257 -0.00817 -0.00622 -2.32125 Z8 1.45752 0.00247 -0.00864 0.05473 0.05562 1.51314 X9 2.47519 -0.00609 -0.00066 -0.06178 -0.04741 2.42777 Y9 -5.58519 0.03238 0.00766 -0.04350 -0.01789 -5.60308 Z9 4.68701 -0.01137 -0.00389 -0.12700 -0.11582 4.57119 X10 2.56890 0.00362 0.01895 -0.08672 -0.04816 2.52074 Y10 -7.76384 -0.03259 -0.01802 -0.07439 -0.07365 -7.83750 Z10 4.82103 0.00661 0.03535 -0.03467 0.02096 4.84198 Item Value Threshold Converged? Maximum Force 0.032595 0.000450 NO RMS Force 0.009211 0.000300 NO Maximum Displacement 0.115824 0.001800 NO RMS Displacement 0.048174 0.001200 NO Predicted change in Energy=-3.117061D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 12:58:54 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 1.064495 0.910327 1.206573 2 29 0 1.388968 0.653230 -1.134071 3 29 0 -0.911372 1.029969 -1.695478 4 29 0 -1.245989 1.092428 0.682738 5 29 0 0.633157 -1.508846 1.172513 6 29 0 1.129948 -1.705264 -1.166791 7 29 0 -1.189309 -1.324191 -1.513487 8 29 0 -1.725588 -1.228353 0.800717 9 6 0 1.284721 -2.965020 2.418968 10 8 0 1.333920 -4.147424 2.562266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.376972 0.000000 3 Cu 3.512872 2.397639 0.000000 4 Cu 2.376111 3.230586 2.402453 0.000000 5 Cu 2.457562 3.250561 4.129954 3.246181 0.000000 6 Cu 3.532486 2.372900 3.453693 4.110099 2.399526 7 Cu 4.179884 3.271339 2.377486 3.265986 3.251165 8 Cu 3.538819 4.121192 3.463230 2.372754 2.404285 9 C 4.066537 5.072148 6.140963 5.087423 2.024507 10 O 5.243219 6.059061 7.069309 6.135520 3.063426 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.375787 0.000000 8 Cu 3.500374 2.377461 0.000000 9 C 3.803762 4.927205 3.833629 0.000000 10 O 4.462244 5.563191 4.580898 1.192071 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): 0.3478596 0.2556104 0.2524473 Leave Link 202 at Wed Apr 9 12:58:54 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2096.3208065533 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 9 12:58:54 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2725 LenP2D= 11470. 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= 612 NPtTot= 106390 NUsed= 110715 NTot= 110747 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 12:59:00 2008, MaxMem= 1258291200 cpu: 11.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 12:59:00 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -1508.03639153224 Leave Link 401 at Wed Apr 9 12:59:03 2008, MaxMem= 1258291200 cpu: 8.2 (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. 110714 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252031837. IEnd= 1081873 IEndB= 1081873 NGot=1258291200 MDV=1012632334 LenX=1012632334 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1682.69887574310 DIIS: error= 3.36D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.69887574310 IErMin= 1 ErrMin= 3.36D-03 ErrMax= 3.36D-03 EMaxC= 1.00D-01 BMatC= 2.36D-03 BMatP= 2.36D-03 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.36D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.109 Goal= None Shift= 0.000 GapD= 0.109 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.15D-03 MaxDP=2.85D-02 OVMax= 2.24D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.70309644593 Delta-E= -0.004220702829 Rises=F Damp=F DIIS: error= 3.09D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.70309644593 IErMin= 2 ErrMin= 3.09D-03 ErrMax= 3.09D-03 EMaxC= 1.00D-01 BMatC= 8.64D-04 BMatP= 2.36D-03 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.09D-02 Coeff-Com: 0.306D+00 0.694D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.297D+00 0.703D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=2.71D-04 MaxDP=1.96D-02 DE=-4.22D-03 OVMax= 1.98D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.70218159435 Delta-E= 0.000914851581 Rises=F Damp=F DIIS: error= 5.00D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.70309644593 IErMin= 2 ErrMin= 3.09D-03 ErrMax= 5.00D-03 EMaxC= 1.00D-01 BMatC= 2.03D-03 BMatP= 8.64D-04 IDIUse=3 WtCom= 1.24D-01 WtEn= 8.76D-01 Coeff-Com: -0.220D-01 0.617D+00 0.405D+00 Coeff-En: 0.000D+00 0.649D+00 0.351D+00 Coeff: -0.272D-02 0.645D+00 0.358D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.67D-04 MaxDP=1.03D-02 DE= 9.15D-04 OVMax= 1.21D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.70376279797 Delta-E= -0.001581203616 Rises=F Damp=F DIIS: error= 5.42D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.70376279797 IErMin= 4 ErrMin= 5.42D-04 ErrMax= 5.42D-04 EMaxC= 1.00D-01 BMatC= 6.51D-05 BMatP= 8.64D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.42D-03 Coeff-Com: -0.239D-01 0.378D+00 0.214D+00 0.431D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.238D-01 0.376D+00 0.213D+00 0.434D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=5.66D-05 MaxDP=1.54D-03 DE=-1.58D-03 OVMax= 3.29D-03 Cycle 5 Pass 1 IDiag 1: E= -1682.70379684270 Delta-E= -0.000034044733 Rises=F Damp=F DIIS: error= 2.71D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.70379684270 IErMin= 5 ErrMin= 2.71D-04 ErrMax= 2.71D-04 EMaxC= 1.00D-01 BMatC= 2.15D-05 BMatP= 6.51D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.71D-03 Coeff-Com: -0.139D-01 0.128D+00 0.669D-01 0.365D+00 0.454D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.284D+00 0.716D+00 Coeff: -0.139D-01 0.127D+00 0.667D-01 0.365D+00 0.455D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=3.22D-05 MaxDP=7.31D-04 DE=-3.40D-05 OVMax= 1.22D-03 Cycle 6 Pass 1 IDiag 1: E= -1682.70381240313 Delta-E= -0.000015560432 Rises=F Damp=F DIIS: error= 6.93D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.70381240313 IErMin= 6 ErrMin= 6.93D-05 ErrMax= 6.93D-05 EMaxC= 1.00D-01 BMatC= 1.90D-06 BMatP= 2.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.357D-02 0.139D-01 0.725D-02 0.155D+00 0.311D+00 0.516D+00 Coeff: -0.357D-02 0.139D-01 0.725D-02 0.155D+00 0.311D+00 0.516D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=1.94D-04 DE=-1.56D-05 OVMax= 5.51D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.70381449086 Delta-E= -0.000002087723 Rises=F Damp=F DIIS: error= 2.75D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.70381449086 IErMin= 7 ErrMin= 2.75D-05 ErrMax= 2.75D-05 EMaxC= 1.00D-01 BMatC= 3.07D-07 BMatP= 1.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.401D-03-0.990D-02-0.619D-02 0.600D-01 0.160D+00 0.356D+00 Coeff-Com: 0.440D+00 Coeff: -0.401D-03-0.990D-02-0.619D-02 0.600D-01 0.160D+00 0.356D+00 Coeff: 0.440D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=4.36D-06 MaxDP=1.13D-04 DE=-2.09D-06 OVMax= 2.19D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.70381470270 Delta-E= -0.000000211849 Rises=F Damp=F DIIS: error= 9.63D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.70381470270 IErMin= 8 ErrMin= 9.63D-06 ErrMax= 9.63D-06 EMaxC= 1.00D-01 BMatC= 6.18D-08 BMatP= 3.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.480D-03-0.925D-02-0.681D-02 0.725D-02 0.292D-01 0.125D+00 Coeff-Com: 0.304D+00 0.550D+00 Coeff: 0.480D-03-0.925D-02-0.681D-02 0.725D-02 0.292D-01 0.125D+00 Coeff: 0.304D+00 0.550D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=2.67D-06 MaxDP=5.25D-05 DE=-2.12D-07 OVMax= 2.59D-04 Cycle 9 Pass 1 IDiag 1: E= -1682.70381475066 Delta-E= -0.000000047951 Rises=F Damp=F DIIS: error= 8.99D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.70381475066 IErMin= 9 ErrMin= 8.99D-06 ErrMax= 8.99D-06 EMaxC= 1.00D-01 BMatC= 1.78D-08 BMatP= 6.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.395D-03-0.401D-02-0.390D-02-0.534D-02-0.172D-01 0.107D-01 Coeff-Com: 0.105D+00 0.417D+00 0.498D+00 Coeff: 0.395D-03-0.401D-02-0.390D-02-0.534D-02-0.172D-01 0.107D-01 Coeff: 0.105D+00 0.417D+00 0.498D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=1.96D-05 DE=-4.80D-08 OVMax= 1.04D-04 Cycle 10 Pass 1 IDiag 1: E= -1682.70381477529 Delta-E= -0.000000024635 Rises=F Damp=F DIIS: error= 2.33D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.70381477529 IErMin=10 ErrMin= 2.33D-06 ErrMax= 2.33D-06 EMaxC= 1.00D-01 BMatC= 1.68D-09 BMatP= 1.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-03-0.171D-02-0.177D-02-0.369D-02-0.114D-01-0.353D-02 Coeff-Com: 0.314D-01 0.180D+00 0.327D+00 0.484D+00 Coeff: 0.206D-03-0.171D-02-0.177D-02-0.369D-02-0.114D-01-0.353D-02 Coeff: 0.314D-01 0.180D+00 0.327D+00 0.484D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=5.35D-07 MaxDP=8.70D-06 DE=-2.46D-08 OVMax= 2.82D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.70381477731 Delta-E= -0.000000002018 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.70381477731 IErMin=11 ErrMin= 1.53D-06 ErrMax= 1.53D-06 EMaxC= 1.00D-01 BMatC= 3.82D-10 BMatP= 1.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.412D-04-0.590D-04-0.254D-03-0.186D-02-0.603D-02-0.106D-01 Coeff-Com: -0.180D-02 0.404D-01 0.132D+00 0.341D+00 0.507D+00 Coeff: 0.412D-04-0.590D-04-0.254D-03-0.186D-02-0.603D-02-0.106D-01 Coeff: -0.180D-02 0.404D-01 0.132D+00 0.341D+00 0.507D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=2.47D-07 MaxDP=5.99D-06 DE=-2.02D-09 OVMax= 2.53D-05 Cycle 12 Pass 1 IDiag 1: E= -1682.70381477787 Delta-E= -0.000000000559 Rises=F Damp=F DIIS: error= 6.83D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.70381477787 IErMin=12 ErrMin= 6.83D-07 ErrMax= 6.83D-07 EMaxC= 1.00D-01 BMatC= 6.56D-11 BMatP= 3.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.781D-05 0.110D-03 0.291D-04-0.630D-03-0.215D-02-0.593D-02 Coeff-Com: -0.591D-02 0.325D-02 0.483D-01 0.178D+00 0.352D+00 0.433D+00 Coeff: 0.781D-05 0.110D-03 0.291D-04-0.630D-03-0.215D-02-0.593D-02 Coeff: -0.591D-02 0.325D-02 0.483D-01 0.178D+00 0.352D+00 0.433D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=9.12D-08 MaxDP=1.57D-06 DE=-5.59D-10 OVMax= 6.96D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.70381477799 Delta-E= -0.000000000119 Rises=F Damp=F DIIS: error= 2.32D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.70381477799 IErMin=13 ErrMin= 2.32D-07 ErrMax= 2.32D-07 EMaxC= 1.00D-01 BMatC= 1.99D-11 BMatP= 6.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.891D-05 0.141D-03 0.137D-03 0.149D-04 0.186D-04-0.235D-02 Coeff-Com: -0.490D-02-0.116D-01-0.255D-02 0.493D-01 0.168D+00 0.345D+00 Coeff-Com: 0.459D+00 Coeff: -0.891D-05 0.141D-03 0.137D-03 0.149D-04 0.186D-04-0.235D-02 Coeff: -0.490D-02-0.116D-01-0.255D-02 0.493D-01 0.168D+00 0.345D+00 Coeff: 0.459D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=3.95D-08 MaxDP=8.18D-07 DE=-1.19D-10 OVMax= 1.76D-06 Cycle 14 Pass 1 IDiag 1: E= -1682.70381477800 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 6.94D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.70381477800 IErMin=14 ErrMin= 6.94D-08 ErrMax= 6.94D-08 EMaxC= 1.00D-01 BMatC= 1.48D-12 BMatP= 1.99D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.619D-05 0.650D-04 0.718D-04 0.562D-04 0.220D-03-0.543D-03 Coeff-Com: -0.182D-02-0.562D-02-0.586D-02 0.206D-02 0.315D-01 0.115D+00 Coeff-Com: 0.260D+00 0.605D+00 Coeff: -0.619D-05 0.650D-04 0.718D-04 0.562D-04 0.220D-03-0.543D-03 Coeff: -0.182D-02-0.562D-02-0.586D-02 0.206D-02 0.315D-01 0.115D+00 Coeff: 0.260D+00 0.605D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=2.90D-07 DE=-1.09D-11 OVMax= 1.52D-06 Cycle 15 Pass 1 IDiag 1: E= -1682.70381477801 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 5.12D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.70381477801 IErMin=15 ErrMin= 5.12D-08 ErrMax= 5.12D-08 EMaxC= 1.00D-01 BMatC= 2.31D-13 BMatP= 1.48D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-05 0.198D-04 0.265D-04 0.419D-04 0.165D-03 0.963D-05 Coeff-Com: -0.481D-03-0.199D-02-0.394D-02-0.461D-02-0.273D-02 0.346D-01 Coeff-Com: 0.850D-01 0.349D+00 0.545D+00 Coeff: -0.251D-05 0.198D-04 0.265D-04 0.419D-04 0.165D-03 0.963D-05 Coeff: -0.481D-03-0.199D-02-0.394D-02-0.461D-02-0.273D-02 0.346D-01 Coeff: 0.850D-01 0.349D+00 0.545D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=6.36D-09 MaxDP=1.37D-07 DE=-6.82D-12 OVMax= 5.54D-07 SCF Done: E(RB+HF-LYP) = -1682.70381478 A.U. after 15 cycles Convg = 0.6360D-08 -V/T = 2.4859 S**2 = 0.0000 KE= 1.132446018627D+03 PE=-8.302564935489D+03 EE= 3.391094295531D+03 Leave Link 502 at Wed Apr 9 13:00:01 2008, MaxMem= 1258291200 cpu: 146.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2725 LenP2D= 11470. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 13:00:11 2008, MaxMem= 1258291200 cpu: 24.8 (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 13:00:11 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Apr 9 13:00:50 2008, MaxMem= 1258291200 cpu: 102.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 5.69893891D-02 1.22996729D-01 9.33639395D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.003452228 0.001447952 0.004645215 2 29 -0.002241260 0.000084802 0.000661981 3 29 -0.003562667 0.005695737 -0.006569691 4 29 0.001375789 -0.000664415 -0.002040456 5 29 0.003933744 0.000072664 0.006820221 6 29 0.004349597 -0.005011205 -0.002883787 7 29 0.000005152 0.001193993 -0.000018701 8 29 -0.005044253 -0.003486126 0.003605508 9 6 -0.002524691 -0.034480342 -0.003327734 10 8 0.000256362 0.035146939 -0.000892557 ------------------------------------------------------------------- Cartesian Forces: Max 0.035146939 RMS 0.009565094 Leave Link 716 at Wed Apr 9 13:00:50 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 4 5 6 Trust test= 7.97D-01 RLast= 2.64D-01 DXMaxT set to 7.92D-01 Eigenvalues --- 0.00146 0.01525 0.03404 0.05029 0.05561 Eigenvalues --- 0.09466 0.09804 0.10043 0.10800 0.11649 Eigenvalues --- 0.15705 0.15876 0.19057 0.19736 0.20059 Eigenvalues --- 0.20252 0.20344 0.23780 0.24105 0.25811 Eigenvalues --- 0.32122 0.33641 0.39517 1.57172 RFO step: Lambda=-1.10106299D-02. Quartic linear search produced a step of 0.02139. Maximum step size ( 0.792) exceeded in Quadratic search. -- Step size scaled by 0.972 TrRot= 0.003867 0.009175 0.003396 1.377524 0.005771 -1.372937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.01160 0.00345 0.00041 0.06136 0.05986 2.07147 Y1 1.72027 0.00145 0.00123 0.09541 0.12850 1.84877 Z1 2.28009 0.00465 0.00028 0.05553 0.04654 2.32663 X2 2.62477 -0.00224 -0.00153 -0.28184 -0.28759 2.33718 Y2 1.23443 0.00008 0.00039 0.01736 0.02579 1.26022 Z2 -2.14308 0.00066 0.00021 0.05270 0.04660 -2.09649 X3 -1.72224 -0.00356 -0.00128 -0.18673 -0.19724 -1.91949 Y3 1.94636 0.00570 0.00013 0.07194 0.05268 1.99904 Z3 -3.20399 -0.00657 -0.00171 -0.28112 -0.28864 -3.49263 X4 -2.35458 0.00138 0.00070 0.14965 0.14634 -2.20823 Y4 2.06439 -0.00066 -0.00038 -0.09084 -0.08623 1.97816 Z4 1.29019 -0.00204 -0.00126 -0.23447 -0.24101 1.04918 X5 1.19649 0.00393 0.00079 0.10110 0.12125 1.31774 Y5 -2.85131 0.00007 0.00068 0.03802 0.06718 -2.78413 Z5 2.21573 0.00682 0.00060 0.12864 0.14704 2.36277 X6 2.13529 0.00435 0.00087 0.09590 0.11302 2.24831 Y6 -3.22248 -0.00501 0.00023 0.01846 0.02644 -3.19604 Z6 -2.20492 -0.00288 0.00116 0.13169 0.15188 -2.05304 X7 -2.24747 0.00001 0.00107 0.14465 0.15782 -2.08964 Y7 -2.50236 0.00119 -0.00019 0.07010 0.05444 -2.44792 Z7 -2.86008 -0.00002 0.00157 0.19558 0.21673 -2.64334 X8 -3.26089 -0.00504 0.00102 0.10737 0.12483 -3.13606 Y8 -2.32125 -0.00349 -0.00013 -0.01311 -0.00912 -2.33037 Z8 1.51314 0.00361 0.00119 0.13430 0.15565 1.66878 X9 2.42777 -0.00252 -0.00101 -0.16624 -0.13186 2.29591 Y9 -5.60308 -0.03448 -0.00038 -0.22145 -0.17755 -5.78063 Z9 4.57119 -0.00333 -0.00248 -0.22668 -0.19544 4.37575 X10 2.52074 0.00026 -0.00103 -0.15109 -0.10644 2.41431 Y10 -7.83750 0.03515 -0.00158 -0.12775 -0.08214 -7.91963 Z10 4.84198 -0.00089 0.00045 -0.08550 -0.03935 4.80264 Item Value Threshold Converged? Maximum Force 0.035147 0.000450 NO RMS Force 0.009565 0.000300 NO Maximum Displacement 0.288637 0.001800 NO RMS Displacement 0.143594 0.001200 NO Predicted change in Energy=-8.592777D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 13:00:50 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 1.096174 0.978326 1.231199 2 29 0 1.236781 0.666878 -1.109413 3 29 0 -1.015749 1.057849 -1.848218 4 29 0 -1.168547 1.046798 0.555203 5 29 0 0.697320 -1.473296 1.250322 6 29 0 1.189755 -1.691271 -1.086422 7 29 0 -1.105791 -1.295382 -1.398797 8 29 0 -1.659531 -1.233178 0.883081 9 6 0 1.214942 -3.058976 2.315546 10 8 0 1.277596 -4.190890 2.541445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.365424 0.000000 3 Cu 3.734883 2.402620 0.000000 4 Cu 2.364449 2.949727 2.408299 0.000000 5 Cu 2.483928 3.231054 4.352270 3.211779 0.000000 6 Cu 3.536506 2.358730 3.605862 3.969073 2.397994 7 Cu 4.115249 3.069504 2.397453 3.050879 3.209470 8 Cu 3.550471 3.996106 3.622604 2.355178 2.397346 9 C 4.182072 5.060910 6.265873 5.063320 1.979146 10 O 5.335771 6.076869 7.216497 6.112458 3.064153 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.350285 0.000000 8 Cu 3.493884 2.348929 0.000000 9 C 3.666693 4.721485 3.694332 0.000000 10 O 4.406499 5.439670 4.486083 1.155934 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): 0.3690891 0.2544998 0.2478264 Leave Link 202 at Wed Apr 9 13:00:51 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2110.1200417600 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 13:00:51 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2726 LenP2D= 11526. 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= 614 NPtTot= 106390 NUsed= 110729 NTot= 110761 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 13:00:55 2008, MaxMem= 1258291200 cpu: 10.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 13:00:55 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -1514.31926835672 Leave Link 401 at Wed Apr 9 13:00:59 2008, MaxMem= 1258291200 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. 110728 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252031851. IEnd= 1081887 IEndB= 1081887 NGot=1258291200 MDV=1012632320 LenX=1012632320 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1682.69779631894 DIIS: error= 4.50D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.69779631894 IErMin= 1 ErrMin= 4.50D-03 ErrMax= 4.50D-03 EMaxC= 1.00D-01 BMatC= 6.66D-03 BMatP= 6.66D-03 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.50D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 GapD= 0.229 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.27D-03 MaxDP=7.86D-02 OVMax= 5.73D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.71194289424 Delta-E= -0.014146575292 Rises=F Damp=F DIIS: error= 1.95D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.71194289424 IErMin= 2 ErrMin= 1.95D-03 ErrMax= 1.95D-03 EMaxC= 1.00D-01 BMatC= 1.25D-03 BMatP= 6.66D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.95D-02 Coeff-Com: 0.172D+00 0.828D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.169D+00 0.831D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=5.21D-04 MaxDP=1.41D-02 DE=-1.41D-02 OVMax= 1.60D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.70956556606 Delta-E= 0.002377328175 Rises=F Damp=F DIIS: error= 3.89D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.71194289424 IErMin= 2 ErrMin= 1.95D-03 ErrMax= 3.89D-03 EMaxC= 1.00D-01 BMatC= 4.81D-03 BMatP= 1.25D-03 IDIUse=3 WtCom= 1.38D-01 WtEn= 8.62D-01 Coeff-Com: -0.153D-01 0.677D+00 0.338D+00 Coeff-En: 0.000D+00 0.716D+00 0.284D+00 Coeff: -0.212D-02 0.710D+00 0.292D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=3.29D-04 MaxDP=8.86D-03 DE= 2.38D-03 OVMax= 1.27D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.71302836199 Delta-E= -0.003462795926 Rises=F Damp=F DIIS: error= 6.77D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.71302836199 IErMin= 4 ErrMin= 6.77D-04 ErrMax= 6.77D-04 EMaxC= 1.00D-01 BMatC= 1.30D-04 BMatP= 1.25D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.77D-03 Coeff-Com: -0.223D-01 0.394D+00 0.180D+00 0.448D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.221D-01 0.391D+00 0.179D+00 0.452D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=1.21D-04 MaxDP=2.17D-03 DE=-3.46D-03 OVMax= 2.56D-03 Cycle 5 Pass 1 IDiag 1: E= -1682.71312935505 Delta-E= -0.000100993067 Rises=F Damp=F DIIS: error= 3.70D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.71312935505 IErMin= 5 ErrMin= 3.70D-04 ErrMax= 3.70D-04 EMaxC= 1.00D-01 BMatC= 3.52D-05 BMatP= 1.30D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.70D-03 Coeff-Com: -0.119D-01 0.130D+00 0.658D-01 0.327D+00 0.489D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.129D+00 0.871D+00 Coeff: -0.118D-01 0.129D+00 0.656D-01 0.326D+00 0.491D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=6.12D-05 MaxDP=7.15D-04 DE=-1.01D-04 OVMax= 2.67D-03 Cycle 6 Pass 1 IDiag 1: E= -1682.71315485598 Delta-E= -0.000025500927 Rises=F Damp=F DIIS: error= 1.35D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.71315485598 IErMin= 6 ErrMin= 1.35D-04 ErrMax= 1.35D-04 EMaxC= 1.00D-01 BMatC= 3.49D-06 BMatP= 3.52D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03 Coeff-Com: -0.128D-02-0.164D-01-0.188D-02 0.625D-01 0.291D+00 0.666D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.116D+00 0.884D+00 Coeff: -0.128D-02-0.164D-01-0.188D-02 0.624D-01 0.291D+00 0.666D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=3.03D-05 MaxDP=4.45D-04 DE=-2.55D-05 OVMax= 1.44D-03 Cycle 7 Pass 1 IDiag 1: E= -1682.71316018892 Delta-E= -0.000005332935 Rises=F Damp=F DIIS: error= 3.74D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.71316018892 IErMin= 7 ErrMin= 3.74D-05 ErrMax= 3.74D-05 EMaxC= 1.00D-01 BMatC= 6.67D-07 BMatP= 3.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.364D-03-0.232D-01-0.702D-02 0.146D-01 0.154D+00 0.429D+00 Coeff-Com: 0.432D+00 Coeff: 0.364D-03-0.232D-01-0.702D-02 0.146D-01 0.154D+00 0.429D+00 Coeff: 0.432D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=8.57D-06 MaxDP=1.80D-04 DE=-5.33D-06 OVMax= 5.83D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.71316077411 Delta-E= -0.000000585194 Rises=F Damp=F DIIS: error= 2.28D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.71316077411 IErMin= 8 ErrMin= 2.28D-05 ErrMax= 2.28D-05 EMaxC= 1.00D-01 BMatC= 1.99D-07 BMatP= 6.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.706D-03-0.135D-01-0.506D-02-0.102D-01 0.325D-01 0.145D+00 Coeff-Com: 0.354D+00 0.496D+00 Coeff: 0.706D-03-0.135D-01-0.506D-02-0.102D-01 0.325D-01 0.145D+00 Coeff: 0.354D+00 0.496D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=4.03D-06 MaxDP=6.64D-05 DE=-5.85D-07 OVMax= 2.14D-04 Cycle 9 Pass 1 IDiag 1: E= -1682.71316095233 Delta-E= -0.000000178225 Rises=F Damp=F DIIS: error= 7.82D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.71316095233 IErMin= 9 ErrMin= 7.82D-06 ErrMax= 7.82D-06 EMaxC= 1.00D-01 BMatC= 1.73D-08 BMatP= 1.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D-03-0.350D-02-0.198D-02-0.914D-02-0.118D-01 0.509D-02 Coeff-Com: 0.150D+00 0.304D+00 0.568D+00 Coeff: 0.282D-03-0.350D-02-0.198D-02-0.914D-02-0.118D-01 0.509D-02 Coeff: 0.150D+00 0.304D+00 0.568D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=3.91D-05 DE=-1.78D-07 OVMax= 1.12D-04 Cycle 10 Pass 1 IDiag 1: E= -1682.71316097076 Delta-E= -0.000000018430 Rises=F Damp=F DIIS: error= 4.69D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.71316097076 IErMin=10 ErrMin= 4.69D-06 ErrMax= 4.69D-06 EMaxC= 1.00D-01 BMatC= 4.31D-09 BMatP= 1.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.879D-04-0.527D-03-0.705D-03-0.435D-02-0.121D-01-0.132D-01 Coeff-Com: 0.496D-01 0.133D+00 0.408D+00 0.440D+00 Coeff: 0.879D-04-0.527D-03-0.705D-03-0.435D-02-0.121D-01-0.132D-01 Coeff: 0.496D-01 0.133D+00 0.408D+00 0.440D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=5.91D-07 MaxDP=1.17D-05 DE=-1.84D-08 OVMax= 3.19D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.71316097477 Delta-E= -0.000000004005 Rises=F Damp=F DIIS: error= 9.56D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.71316097477 IErMin=11 ErrMin= 9.56D-07 ErrMax= 9.56D-07 EMaxC= 1.00D-01 BMatC= 6.13D-10 BMatP= 4.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-04 0.192D-03-0.597D-04-0.102D-02-0.494D-02-0.676D-02 Coeff-Com: 0.396D-02 0.235D-01 0.164D+00 0.293D+00 0.529D+00 Coeff: 0.167D-04 0.192D-03-0.597D-04-0.102D-02-0.494D-02-0.676D-02 Coeff: 0.396D-02 0.235D-01 0.164D+00 0.293D+00 0.529D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=2.57D-07 MaxDP=4.07D-06 DE=-4.00D-09 OVMax= 1.73D-05 Cycle 12 Pass 1 IDiag 1: E= -1682.71316097527 Delta-E= -0.000000000496 Rises=F Damp=F DIIS: error= 8.88D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.71316097527 IErMin=12 ErrMin= 8.88D-07 ErrMax= 8.88D-07 EMaxC= 1.00D-01 BMatC= 1.96D-10 BMatP= 6.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.839D-05 0.296D-03 0.151D-03 0.102D-03-0.132D-02-0.291D-02 Coeff-Com: -0.703D-02-0.107D-01 0.451D-01 0.139D+00 0.390D+00 0.448D+00 Coeff: -0.839D-05 0.296D-03 0.151D-03 0.102D-03-0.132D-02-0.291D-02 Coeff: -0.703D-02-0.107D-01 0.451D-01 0.139D+00 0.390D+00 0.448D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=1.29D-07 MaxDP=1.71D-06 DE=-4.96D-10 OVMax= 6.23D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.71316097552 Delta-E= -0.000000000253 Rises=F Damp=F DIIS: error= 1.80D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.71316097552 IErMin=13 ErrMin= 1.80D-07 ErrMax= 1.80D-07 EMaxC= 1.00D-01 BMatC= 1.09D-11 BMatP= 1.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.746D-05 0.176D-03 0.101D-03 0.112D-03-0.467D-03-0.134D-02 Coeff-Com: -0.445D-02-0.784D-02 0.139D-01 0.584D-01 0.180D+00 0.273D+00 Coeff-Com: 0.488D+00 Coeff: -0.746D-05 0.176D-03 0.101D-03 0.112D-03-0.467D-03-0.134D-02 Coeff: -0.445D-02-0.784D-02 0.139D-01 0.584D-01 0.180D+00 0.273D+00 Coeff: 0.488D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=4.64D-08 MaxDP=6.94D-07 DE=-2.53D-10 OVMax= 3.90D-06 Cycle 14 Pass 1 IDiag 1: E= -1682.71316097552 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.84D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.71316097552 IErMin=13 ErrMin= 1.80D-07 ErrMax= 1.84D-07 EMaxC= 1.00D-01 BMatC= 4.44D-12 BMatP= 1.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-05 0.274D-04 0.211D-04 0.810D-04 0.119D-03 0.597D-04 Coeff-Com: -0.133D-02-0.269D-02-0.656D-02-0.206D-03 0.139D-01 0.557D-01 Coeff-Com: 0.392D+00 0.549D+00 Coeff: -0.241D-05 0.274D-04 0.211D-04 0.810D-04 0.119D-03 0.597D-04 Coeff: -0.133D-02-0.269D-02-0.656D-02-0.206D-03 0.139D-01 0.557D-01 Coeff: 0.392D+00 0.549D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=2.52D-08 MaxDP=5.93D-07 DE=-2.27D-12 OVMax= 2.18D-06 Cycle 15 Pass 1 IDiag 1: E= -1682.71316097553 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 1.94D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.71316097553 IErMin=15 ErrMin= 1.94D-08 ErrMax= 1.94D-08 EMaxC= 1.00D-01 BMatC= 1.70D-13 BMatP= 4.44D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.817D-06 0.422D-05 0.480D-05 0.333D-04 0.810D-04 0.979D-04 Coeff-Com: -0.353D-03-0.870D-03-0.402D-02-0.375D-02-0.317D-02 0.128D-01 Coeff-Com: 0.165D+00 0.286D+00 0.548D+00 Coeff: -0.817D-06 0.422D-05 0.480D-05 0.333D-04 0.810D-04 0.979D-04 Coeff: -0.353D-03-0.870D-03-0.402D-02-0.375D-02-0.317D-02 0.128D-01 Coeff: 0.165D+00 0.286D+00 0.548D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=6.24D-09 MaxDP=1.01D-07 DE=-1.00D-11 OVMax= 3.22D-07 SCF Done: E(RB+HF-LYP) = -1682.71316098 A.U. after 15 cycles Convg = 0.6245D-08 -V/T = 2.4859 S**2 = 0.0000 KE= 1.132437050461D+03 PE=-8.330067618858D+03 EE= 3.404797365661D+03 Leave Link 502 at Wed Apr 9 13:01:57 2008, MaxMem= 1258291200 cpu: 148.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2726 LenP2D= 11526. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 13:02:08 2008, MaxMem= 1258291200 cpu: 26.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 13:02:08 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Apr 9 13:02:48 2008, MaxMem= 1258291200 cpu: 104.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 1.17889345D-01-5.60721662D-02 2.02278814D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.005651111 0.000293286 0.008087040 2 29 -0.004940610 0.000348650 0.000432286 3 29 -0.004662936 0.006524514 -0.008086359 4 29 0.002220861 -0.000563391 -0.004701073 5 29 0.003060297 0.000513737 0.004550100 6 29 0.008747634 -0.008176221 -0.004331349 7 29 0.000140776 0.004104468 -0.000822427 8 29 -0.008947348 -0.005707339 0.007733580 9 6 -0.004084481 0.030636816 -0.010987609 10 8 0.002814697 -0.027974519 0.008125812 ------------------------------------------------------------------- Cartesian Forces: Max 0.030636816 RMS 0.009299078 Leave Link 716 at Wed Apr 9 13:02:48 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 7 Trust test= 1.09D+00 RLast= 7.86D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00146 0.01525 0.03393 0.05029 0.05551 Eigenvalues --- 0.09464 0.09809 0.10035 0.10751 0.11581 Eigenvalues --- 0.15648 0.15805 0.19054 0.19720 0.20040 Eigenvalues --- 0.20253 0.20269 0.23788 0.24107 0.25813 Eigenvalues --- 0.32109 0.33634 0.39519 1.57128 RFO step: Lambda=-2.40937119D-02. Quartic linear search produced a step of 1.12555. TrRot= 0.001028 -0.003235 0.003484 1.052584 -0.000355 -1.052398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.07147 0.00565 0.06738 0.04937 0.11697 2.18844 Y1 1.84877 0.00029 0.14463 -0.01172 0.12933 1.97810 Z1 2.32663 0.00809 0.05238 0.07747 0.13433 2.46096 X2 2.33718 -0.00494 -0.32370 -0.04031 -0.36287 1.97431 Y2 1.26022 0.00035 0.02903 0.00746 0.03425 1.29446 Z2 -2.09649 0.00043 0.05245 0.00859 0.06527 -2.03121 X3 -1.91949 -0.00466 -0.22201 -0.04868 -0.26936 -2.18885 Y3 1.99904 0.00652 0.05930 0.05334 0.11020 2.10924 Z3 -3.49263 -0.00809 -0.32487 -0.07640 -0.39752 -3.89015 X4 -2.20823 0.00222 0.16472 0.01552 0.18078 -2.02745 Y4 1.97816 -0.00056 -0.09705 -0.00795 -0.10885 1.86931 Z4 1.04918 -0.00470 -0.27126 -0.03294 -0.30050 0.74868 X5 1.31774 0.00306 0.13647 0.01688 0.15444 1.47219 Y5 -2.78413 0.00051 0.07561 0.00354 0.07542 -2.70871 Z5 2.36277 0.00455 0.16550 -0.00734 0.16106 2.52383 X6 2.24831 0.00875 0.12721 0.07968 0.20886 2.45717 Y6 -3.19604 -0.00818 0.02976 -0.05651 -0.02894 -3.22498 Z6 -2.05304 -0.00433 0.17094 -0.02211 0.15176 -1.90128 X7 -2.08964 0.00014 0.17764 0.00566 0.18519 -1.90445 Y7 -2.44792 0.00410 0.06128 0.02288 0.08130 -2.36662 Z7 -2.64334 -0.00082 0.24394 0.00109 0.24745 -2.39589 X8 -3.13606 -0.00895 0.14050 -0.05495 0.08669 -3.04936 Y8 -2.33037 -0.00571 -0.01026 -0.04799 -0.06265 -2.39302 Z8 1.66878 0.00773 0.17519 0.07699 0.25439 1.92317 X9 2.29591 -0.00408 -0.14842 0.00093 -0.14607 2.14983 Y9 -5.78063 0.03064 -0.19984 0.10206 -0.10186 -5.88249 Z9 4.37575 -0.01099 -0.21997 -0.12208 -0.34001 4.03574 X10 2.41431 0.00281 -0.11980 -0.03652 -0.15464 2.25967 Y10 -7.91963 -0.02797 -0.09245 -0.03144 -0.12819 -8.04783 Z10 4.80264 0.00813 -0.04429 0.06665 0.02376 4.82640 Item Value Threshold Converged? Maximum Force 0.030637 0.000450 NO RMS Force 0.009299 0.000300 NO Maximum Displacement 0.397522 0.001800 NO RMS Displacement 0.187315 0.001200 NO Predicted change in Energy=-8.782105D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 13:02:48 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 1.158074 1.046765 1.302286 2 29 0 1.044760 0.685000 -1.074871 3 29 0 -1.158290 1.116164 -2.058578 4 29 0 -1.072882 0.989198 0.396184 5 29 0 0.779047 -1.433388 1.335553 6 29 0 1.300278 -1.706584 -1.006116 7 29 0 -1.007791 -1.252360 -1.267852 8 29 0 -1.613654 -1.266332 1.017699 9 6 0 1.137643 -3.112880 2.135622 10 8 0 1.195765 -4.258727 2.554020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.407195 0.000000 3 Cu 4.082372 2.450921 0.000000 4 Cu 2.408630 2.596333 2.459527 0.000000 5 Cu 2.509168 3.219987 4.666221 3.190765 0.000000 6 Cu 3.595813 2.406178 3.888463 3.855590 2.414484 7 Cu 4.072168 2.829058 2.501560 2.792460 3.162797 8 Cu 3.621309 3.905600 3.917541 2.401277 2.419496 9 C 4.242347 4.973910 6.383372 4.973842 1.894569 10 O 5.451284 6.134500 7.463718 6.110951 3.104972 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.366857 0.000000 8 Cu 3.575004 2.364532 0.000000 9 C 3.445959 4.432613 3.497017 0.000000 10 O 4.381657 5.338596 4.382641 1.221229 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): 0.3851335 0.2471414 0.2373404 Leave Link 202 at Wed Apr 9 13:02:48 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2103.1570223841 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 13:02:49 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2728 LenP2D= 11490. 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= 614 NPtTot= 106390 NUsed= 110729 NTot= 110761 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 13:02:54 2008, MaxMem= 1258291200 cpu: 10.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 13:02:54 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -1510.28237082982 Leave Link 401 at Wed Apr 9 13:02:57 2008, MaxMem= 1258291200 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. 110728 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252031851. IEnd= 1081887 IEndB= 1081887 NGot=1258291200 MDV=1012632320 LenX=1012632320 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1682.68282918921 DIIS: error= 6.50D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.68282918921 IErMin= 1 ErrMin= 6.50D-03 ErrMax= 6.50D-03 EMaxC= 1.00D-01 BMatC= 1.88D-02 BMatP= 1.88D-02 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= 0.132 Goal= None Shift= 0.000 GapD= 0.132 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.43D-03 MaxDP=6.15D-02 OVMax= 6.20D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.71879931836 Delta-E= -0.035970129149 Rises=F Damp=F DIIS: error= 5.72D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.71879931836 IErMin= 2 ErrMin= 5.72D-03 ErrMax= 5.72D-03 EMaxC= 1.00D-01 BMatC= 4.28D-03 BMatP= 1.88D-02 IDIUse=3 WtCom= 9.43D-01 WtEn= 5.72D-02 Coeff-Com: 0.210D+00 0.790D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.198D+00 0.802D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=7.79D-04 MaxDP=4.85D-02 DE=-3.60D-02 OVMax= 5.25D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.71014684397 Delta-E= 0.008652474395 Rises=F Damp=F DIIS: error= 1.13D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.71879931836 IErMin= 2 ErrMin= 5.72D-03 ErrMax= 1.13D-02 EMaxC= 1.00D-01 BMatC= 1.54D-02 BMatP= 4.28D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.710D+00 0.290D+00 Coeff: 0.000D+00 0.710D+00 0.290D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=3.87D-04 MaxDP=2.66D-02 DE= 8.65D-03 OVMax= 3.10D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.72231818724 Delta-E= -0.012171343270 Rises=F Damp=F DIIS: error= 2.05D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.72231818724 IErMin= 4 ErrMin= 2.05D-03 ErrMax= 2.05D-03 EMaxC= 1.00D-01 BMatC= 5.83D-04 BMatP= 4.28D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.05D-02 Coeff-Com: -0.241D-01 0.404D+00 0.133D+00 0.487D+00 Coeff-En: 0.000D+00 0.678D-01 0.000D+00 0.932D+00 Coeff: -0.236D-01 0.397D+00 0.130D+00 0.496D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=1.47D-04 MaxDP=5.16D-03 DE=-1.22D-02 OVMax= 6.63D-03 Cycle 5 Pass 1 IDiag 1: E= -1682.72268474818 Delta-E= -0.000366560944 Rises=F Damp=F DIIS: error= 6.55D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.72268474818 IErMin= 5 ErrMin= 6.55D-04 ErrMax= 6.55D-04 EMaxC= 1.00D-01 BMatC= 1.41D-04 BMatP= 5.83D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.55D-03 Coeff-Com: -0.953D-02 0.104D+00-0.843D-02 0.458D+00 0.456D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.191D+00 0.809D+00 Coeff: -0.946D-02 0.104D+00-0.837D-02 0.456D+00 0.458D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=8.33D-05 MaxDP=2.04D-03 DE=-3.67D-04 OVMax= 3.09D-03 Cycle 6 Pass 1 IDiag 1: E= -1682.72278202938 Delta-E= -0.000097281203 Rises=F Damp=F DIIS: error= 1.86D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.72278202938 IErMin= 6 ErrMin= 1.86D-04 ErrMax= 1.86D-04 EMaxC= 1.00D-01 BMatC= 1.24D-05 BMatP= 1.41D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.86D-03 Coeff-Com: -0.125D-02-0.853D-02-0.262D-01 0.192D+00 0.315D+00 0.529D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.113D+00 0.887D+00 Coeff: -0.124D-02-0.851D-02-0.261D-01 0.191D+00 0.314D+00 0.530D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=3.66D-05 MaxDP=5.90D-04 DE=-9.73D-05 OVMax= 1.43D-03 Cycle 7 Pass 1 IDiag 1: E= -1682.72279566003 Delta-E= -0.000013630652 Rises=F Damp=F DIIS: error= 7.02D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.72279566003 IErMin= 7 ErrMin= 7.02D-05 ErrMax= 7.02D-05 EMaxC= 1.00D-01 BMatC= 1.88D-06 BMatP= 1.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.347D-03-0.179D-01-0.170D-01 0.665D-01 0.135D+00 0.357D+00 Coeff-Com: 0.476D+00 Coeff: 0.347D-03-0.179D-01-0.170D-01 0.665D-01 0.135D+00 0.357D+00 Coeff: 0.476D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=1.54D-05 MaxDP=2.51D-04 DE=-1.36D-05 OVMax= 5.44D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.72279681879 Delta-E= -0.000001158754 Rises=F Damp=F DIIS: error= 3.79D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.72279681879 IErMin= 8 ErrMin= 3.79D-05 ErrMax= 3.79D-05 EMaxC= 1.00D-01 BMatC= 5.12D-07 BMatP= 1.88D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.487D-03-0.937D-02-0.732D-02 0.525D-02 0.214D-02 0.111D+00 Coeff-Com: 0.344D+00 0.554D+00 Coeff: 0.487D-03-0.937D-02-0.732D-02 0.525D-02 0.214D-02 0.111D+00 Coeff: 0.344D+00 0.554D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=8.45D-06 MaxDP=1.33D-04 DE=-1.16D-06 OVMax= 5.35D-04 Cycle 9 Pass 1 IDiag 1: E= -1682.72279738327 Delta-E= -0.000000564481 Rises=F Damp=F DIIS: error= 1.93D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.72279738327 IErMin= 9 ErrMin= 1.93D-05 ErrMax= 1.93D-05 EMaxC= 1.00D-01 BMatC= 6.64D-08 BMatP= 5.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.364D-03-0.497D-02-0.364D-02-0.343D-02-0.141D-01 0.381D-01 Coeff-Com: 0.175D+00 0.387D+00 0.426D+00 Coeff: 0.364D-03-0.497D-02-0.364D-02-0.343D-02-0.141D-01 0.381D-01 Coeff: 0.175D+00 0.387D+00 0.426D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=2.89D-06 MaxDP=4.31D-05 DE=-5.64D-07 OVMax= 2.32D-04 Cycle 10 Pass 1 IDiag 1: E= -1682.72279747234 Delta-E= -0.000000089074 Rises=F Damp=F DIIS: error= 5.45D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.72279747234 IErMin=10 ErrMin= 5.45D-06 ErrMax= 5.45D-06 EMaxC= 1.00D-01 BMatC= 9.01D-09 BMatP= 6.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-03-0.962D-03-0.514D-03-0.398D-02-0.898D-02-0.236D-02 Coeff-Com: 0.320D-01 0.120D+00 0.281D+00 0.583D+00 Coeff: 0.114D-03-0.962D-03-0.514D-03-0.398D-02-0.898D-02-0.236D-02 Coeff: 0.320D-01 0.120D+00 0.281D+00 0.583D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=1.39D-06 MaxDP=2.71D-05 DE=-8.91D-08 OVMax= 6.27D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.72279748314 Delta-E= -0.000000010800 Rises=F Damp=F DIIS: error= 2.31D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.72279748314 IErMin=11 ErrMin= 2.31D-06 ErrMax= 2.31D-06 EMaxC= 1.00D-01 BMatC= 2.29D-09 BMatP= 9.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-04 0.209D-03 0.302D-03-0.283D-02-0.549D-02-0.943D-02 Coeff-Com: -0.154D-02 0.368D-01 0.136D+00 0.400D+00 0.445D+00 Coeff: 0.183D-04 0.209D-03 0.302D-03-0.283D-02-0.549D-02-0.943D-02 Coeff: -0.154D-02 0.368D-01 0.136D+00 0.400D+00 0.445D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=4.82D-07 MaxDP=6.84D-06 DE=-1.08D-08 OVMax= 4.09D-05 Cycle 12 Pass 1 IDiag 1: E= -1682.72279748524 Delta-E= -0.000000002098 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.72279748524 IErMin=12 ErrMin= 1.06D-06 ErrMax= 1.06D-06 EMaxC= 1.00D-01 BMatC= 2.87D-10 BMatP= 2.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.855D-05 0.244D-03 0.281D-03-0.868D-03-0.109D-02-0.444D-02 Coeff-Com: -0.777D-02-0.583D-03 0.205D-01 0.133D+00 0.277D+00 0.584D+00 Coeff: -0.855D-05 0.244D-03 0.281D-03-0.868D-03-0.109D-02-0.444D-02 Coeff: -0.777D-02-0.583D-03 0.205D-01 0.133D+00 0.277D+00 0.584D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=2.11D-07 MaxDP=2.69D-06 DE=-2.10D-09 OVMax= 1.67D-05 Cycle 13 Pass 1 IDiag 1: E= -1682.72279748569 Delta-E= -0.000000000451 Rises=F Damp=F DIIS: error= 2.14D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.72279748569 IErMin=13 ErrMin= 2.14D-07 ErrMax= 2.14D-07 EMaxC= 1.00D-01 BMatC= 2.32D-11 BMatP= 2.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.588D-05 0.918D-04 0.109D-03-0.880D-04 0.217D-03-0.119D-02 Coeff-Com: -0.378D-02-0.480D-02-0.306D-02 0.197D-01 0.842D-01 0.283D+00 Coeff-Com: 0.625D+00 Coeff: -0.588D-05 0.918D-04 0.109D-03-0.880D-04 0.217D-03-0.119D-02 Coeff: -0.378D-02-0.480D-02-0.306D-02 0.197D-01 0.842D-01 0.283D+00 Coeff: 0.625D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=6.43D-08 MaxDP=1.00D-06 DE=-4.51D-10 OVMax= 4.33D-06 Cycle 14 Pass 1 IDiag 1: E= -1682.72279748570 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.72279748570 IErMin=14 ErrMin= 1.74D-07 ErrMax= 1.74D-07 EMaxC= 1.00D-01 BMatC= 1.37D-11 BMatP= 2.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.314D-05 0.344D-04 0.403D-04 0.541D-04 0.301D-03-0.188D-03 Coeff-Com: -0.134D-02-0.360D-02-0.568D-02-0.114D-01 0.105D-01 0.106D+00 Coeff-Com: 0.499D+00 0.406D+00 Coeff: -0.314D-05 0.344D-04 0.403D-04 0.541D-04 0.301D-03-0.188D-03 Coeff: -0.134D-02-0.360D-02-0.568D-02-0.114D-01 0.105D-01 0.106D+00 Coeff: 0.499D+00 0.406D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=3.51D-08 MaxDP=6.48D-07 DE=-1.46D-11 OVMax= 2.69D-06 Cycle 15 Pass 1 IDiag 1: E= -1682.72279748571 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 3.33D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.72279748571 IErMin=15 ErrMin= 3.33D-08 ErrMax= 3.33D-08 EMaxC= 1.00D-01 BMatC= 9.95D-13 BMatP= 1.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.600D-06-0.942D-06-0.307D-05 0.681D-04 0.139D-03 0.177D-03 Coeff-Com: 0.239D-04-0.104D-02-0.218D-02-0.109D-01-0.136D-01 0.470D-02 Coeff-Com: 0.178D+00 0.241D+00 0.603D+00 Coeff: -0.600D-06-0.942D-06-0.307D-05 0.681D-04 0.139D-03 0.177D-03 Coeff: 0.239D-04-0.104D-02-0.218D-02-0.109D-01-0.136D-01 0.470D-02 Coeff: 0.178D+00 0.241D+00 0.603D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=1.51D-07 DE=-8.19D-12 OVMax= 7.45D-07 Cycle 16 Pass 1 IDiag 1: E= -1682.72279748572 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 2.06D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1682.72279748572 IErMin=16 ErrMin= 2.06D-08 ErrMax= 2.06D-08 EMaxC= 1.00D-01 BMatC= 1.46D-13 BMatP= 9.95D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.324D-07-0.480D-05-0.729D-05 0.346D-04 0.401D-04 0.125D-03 Coeff-Com: 0.151D-03-0.179D-03-0.561D-03-0.466D-02-0.903D-02-0.995D-02 Coeff-Com: 0.359D-01 0.945D-01 0.346D+00 0.548D+00 Coeff: 0.324D-07-0.480D-05-0.729D-05 0.346D-04 0.401D-04 0.125D-03 Coeff: 0.151D-03-0.179D-03-0.561D-03-0.466D-02-0.903D-02-0.995D-02 Coeff: 0.359D-01 0.945D-01 0.346D+00 0.548D+00 Gap= 0.092 Goal= None Shift= 0.000 RMSDP=4.63D-09 MaxDP=7.61D-08 DE=-6.82D-12 OVMax= 3.55D-07 SCF Done: E(RB+HF-LYP) = -1682.72279749 A.U. after 16 cycles Convg = 0.4634D-08 -V/T = 2.4864 S**2 = 0.0000 KE= 1.132102294585D+03 PE=-8.315735983149D+03 EE= 3.397753868694D+03 Leave Link 502 at Wed Apr 9 13:03:52 2008, MaxMem= 1258291200 cpu: 143.8 (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= 2728 LenP2D= 11490. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 13:04:03 2008, MaxMem= 1258291200 cpu: 24.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 13:04:03 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Apr 9 13:04:42 2008, MaxMem= 1258291200 cpu: 104.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-2.29059922D-03 2.37382226D-01-6.78439233D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.003488283 -0.001436719 0.005479036 2 29 -0.006346972 -0.003467990 0.001100081 3 29 -0.001461828 0.001468692 -0.001367478 4 29 0.002556479 -0.004027113 -0.005547061 5 29 -0.002503119 0.006762619 -0.006430692 6 29 0.009345257 -0.005606612 -0.005567462 7 29 0.001820318 0.009482209 -0.000307450 8 29 -0.008665504 -0.003286394 0.008016439 9 6 0.005885186 -0.075905737 0.034820218 10 8 -0.004118099 0.076017045 -0.030195630 ------------------------------------------------------------------- Cartesian Forces: Max 0.076017045 RMS 0.021878561 Leave Link 716 at Wed Apr 9 13:04:42 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 8 Trust test= 1.10D+00 RLast= 1.03D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00142 0.01521 0.03381 0.05027 0.05520 Eigenvalues --- 0.09460 0.09800 0.10021 0.10654 0.11464 Eigenvalues --- 0.15509 0.15645 0.19052 0.19684 0.19977 Eigenvalues --- 0.20051 0.20250 0.23789 0.24104 0.25810 Eigenvalues --- 0.32107 0.33637 0.39509 1.56968 RFO step: Lambda=-1.70939953D-02. Quartic linear search produced a step of -0.13323. TrRot= 0.001952 0.002953 0.000184 -1.687509 -0.002870 1.688289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.18844 0.00349 -0.01558 0.03137 0.01701 2.20545 Y1 1.97810 -0.00144 -0.01723 0.02984 0.02434 2.00244 Z1 2.46096 0.00548 -0.01790 0.03526 0.01112 2.47208 X2 1.97431 -0.00635 0.04834 -0.10803 -0.05940 1.91491 Y2 1.29446 -0.00347 -0.00456 -0.02476 -0.03067 1.26379 Z2 -2.03121 0.00110 -0.00870 0.01006 -0.00269 -2.03390 X3 -2.18885 -0.00146 0.03589 -0.06468 -0.02982 -2.21867 Y3 2.10924 0.00147 -0.01468 0.02063 -0.00412 2.10512 Z3 -3.89015 -0.00137 0.05296 -0.12239 -0.07451 -3.96466 X4 -2.02745 0.00256 -0.02408 0.05583 0.03246 -1.99499 Y4 1.86931 -0.00403 0.01450 -0.02127 -0.00347 1.86585 Z4 0.74868 -0.00555 0.04004 -0.11725 -0.08168 0.66700 X5 1.47219 -0.00250 -0.02058 0.01079 -0.00487 1.46731 Y5 -2.70871 0.00676 -0.01005 0.02891 0.03035 -2.67836 Z5 2.52383 -0.00643 -0.02146 0.08631 0.07220 2.59603 X6 2.45717 0.00935 -0.02783 0.07177 0.04781 2.50498 Y6 -3.22498 -0.00561 0.00386 -0.02940 -0.02595 -3.25093 Z6 -1.90128 -0.00557 -0.02022 0.05397 0.04236 -1.85892 X7 -1.90445 0.00182 -0.02467 0.05343 0.03174 -1.87271 Y7 -2.36662 0.00948 -0.01083 0.05087 0.03483 -2.33178 Z7 -2.39589 -0.00031 -0.03297 0.07615 0.05064 -2.34525 X8 -3.04936 -0.00867 -0.01155 -0.01235 -0.01943 -3.06880 Y8 -2.39302 -0.00329 0.00835 0.01194 0.02649 -2.36653 Z8 1.92317 0.00802 -0.03389 0.08845 0.06253 1.98570 X9 2.14983 0.00589 0.01946 -0.10877 -0.08131 2.06853 Y9 -5.88249 -0.07591 0.01357 -0.10353 -0.07354 -5.95603 Z9 4.03574 0.03482 0.04530 0.07055 0.13235 4.16809 X10 2.25967 -0.00412 0.02060 0.03545 0.06582 2.32548 Y10 -8.04783 0.07602 0.01708 -0.01323 0.02173 -8.02609 Z10 4.82640 -0.03020 -0.00317 -0.23147 -0.21232 4.61408 Item Value Threshold Converged? Maximum Force 0.076017 0.000450 NO RMS Force 0.021879 0.000300 NO Maximum Displacement 0.212320 0.001800 NO RMS Displacement 0.063188 0.001200 NO Predicted change in Energy=-1.186801D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 13:04:42 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 1.167074 1.059645 1.308168 2 29 0 1.013327 0.668770 -1.076296 3 29 0 -1.174069 1.113983 -2.098008 4 29 0 -1.055702 0.987364 0.352963 5 29 0 0.776468 -1.417328 1.373761 6 29 0 1.325577 -1.720318 -0.983698 7 29 0 -0.990994 -1.233926 -1.241055 8 29 0 -1.623939 -1.252313 1.050790 9 6 0 1.094617 -3.151794 2.205656 10 8 0 1.230593 -4.247226 2.441665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.421176 0.000000 3 Cu 4.133514 2.454956 0.000000 4 Cu 2.420408 2.534791 2.457092 0.000000 5 Cu 2.508440 3.226560 4.718613 3.190833 0.000000 6 Cu 3.606379 2.411186 3.939947 3.845607 2.439454 7 Cu 4.051699 2.768520 2.506105 2.734814 3.161458 8 Cu 3.633338 3.894897 3.964425 2.413712 2.427651 9 C 4.306617 5.037314 6.470341 5.018861 1.949780 10 O 5.426945 6.048990 7.425200 6.082002 3.058590 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.381032 0.000000 8 Cu 3.613559 2.377710 0.000000 9 C 3.503490 4.461817 3.511736 0.000000 10 O 4.257628 5.251462 4.364904 1.128788 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): 0.3870473 0.2456482 0.2365126 Leave Link 202 at Wed Apr 9 13:04:43 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2102.8974020366 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 13:04:43 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2732 LenP2D= 11507. 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= 614 NPtTot= 106390 NUsed= 110729 NTot= 110761 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 13:04:47 2008, MaxMem= 1258291200 cpu: 10.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 13:04:48 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -1509.35061552543 Leave Link 401 at Wed Apr 9 13:04:51 2008, MaxMem= 1258291200 cpu: 8.2 (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. 110728 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252031851. IEnd= 1081887 IEndB= 1081887 NGot=1258291200 MDV=1012632320 LenX=1012632320 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1682.69868456544 DIIS: error= 8.83D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.69868456544 IErMin= 1 ErrMin= 8.83D-03 ErrMax= 8.83D-03 EMaxC= 1.00D-01 BMatC= 1.44D-02 BMatP= 1.44D-02 IDIUse=3 WtCom= 9.12D-01 WtEn= 8.83D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.125 Goal= None Shift= 0.000 GapD= 0.125 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.51D-03 MaxDP=5.30D-02 OVMax= 5.85D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.72377677207 Delta-E= -0.025092206629 Rises=F Damp=F DIIS: error= 3.35D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.72377677207 IErMin= 2 ErrMin= 3.35D-03 ErrMax= 3.35D-03 EMaxC= 1.00D-01 BMatC= 2.38D-03 BMatP= 1.44D-02 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.35D-02 Coeff-Com: 0.170D+00 0.830D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.164D+00 0.836D+00 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=5.22D-04 MaxDP=3.64D-02 DE=-2.51D-02 OVMax= 3.27D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.71894784522 Delta-E= 0.004828926857 Rises=F Damp=F DIIS: error= 6.76D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.72377677207 IErMin= 2 ErrMin= 3.35D-03 ErrMax= 6.76D-03 EMaxC= 1.00D-01 BMatC= 8.73D-03 BMatP= 2.38D-03 IDIUse=3 WtCom= 1.08D-01 WtEn= 8.92D-01 Coeff-Com: -0.129D-01 0.670D+00 0.343D+00 Coeff-En: 0.000D+00 0.722D+00 0.278D+00 Coeff: -0.140D-02 0.717D+00 0.285D+00 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=3.44D-04 MaxDP=1.82D-02 DE= 4.83D-03 OVMax= 1.98D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.72555409328 Delta-E= -0.006606248063 Rises=F Damp=F DIIS: error= 1.30D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.72555409328 IErMin= 4 ErrMin= 1.30D-03 ErrMax= 1.30D-03 EMaxC= 1.00D-01 BMatC= 3.32D-04 BMatP= 2.38D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.30D-02 Coeff-Com: -0.198D-01 0.395D+00 0.149D+00 0.476D+00 Coeff-En: 0.000D+00 0.434D-01 0.000D+00 0.957D+00 Coeff: -0.196D-01 0.390D+00 0.147D+00 0.482D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=1.23D-04 MaxDP=5.39D-03 DE=-6.61D-03 OVMax= 5.47D-03 Cycle 5 Pass 1 IDiag 1: E= -1682.72573068682 Delta-E= -0.000176593538 Rises=F Damp=F DIIS: error= 5.83D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.72573068682 IErMin= 5 ErrMin= 5.83D-04 ErrMax= 5.83D-04 EMaxC= 1.00D-01 BMatC= 1.14D-04 BMatP= 3.32D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.83D-03 Coeff-Com: -0.123D-01 0.130D+00 0.296D-01 0.401D+00 0.451D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.278D+00 0.722D+00 Coeff: -0.123D-01 0.129D+00 0.294D-01 0.401D+00 0.453D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=6.25D-05 MaxDP=1.70D-03 DE=-1.77D-04 OVMax= 2.17D-03 Cycle 6 Pass 1 IDiag 1: E= -1682.72581613885 Delta-E= -0.000085452033 Rises=F Damp=F DIIS: error= 8.72D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.72581613885 IErMin= 6 ErrMin= 8.72D-05 ErrMax= 8.72D-05 EMaxC= 1.00D-01 BMatC= 4.07D-06 BMatP= 1.14D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-02 0.113D-01-0.205D-02 0.131D+00 0.240D+00 0.623D+00 Coeff: -0.230D-02 0.113D-01-0.205D-02 0.131D+00 0.240D+00 0.623D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=2.18D-05 MaxDP=3.63D-04 DE=-8.55D-05 OVMax= 9.19D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.72582064719 Delta-E= -0.000004508341 Rises=F Damp=F DIIS: error= 4.54D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.72582064719 IErMin= 7 ErrMin= 4.54D-05 ErrMax= 4.54D-05 EMaxC= 1.00D-01 BMatC= 9.96D-07 BMatP= 4.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.559D-03-0.336D-02-0.465D-02 0.575D-01 0.131D+00 0.435D+00 Coeff-Com: 0.385D+00 Coeff: -0.559D-03-0.336D-02-0.465D-02 0.575D-01 0.131D+00 0.435D+00 Coeff: 0.385D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=7.47D-06 MaxDP=1.30D-04 DE=-4.51D-06 OVMax= 1.44D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.72582125844 Delta-E= -0.000000611251 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.72582125844 IErMin= 8 ErrMin= 1.11D-05 ErrMax= 1.11D-05 EMaxC= 1.00D-01 BMatC= 9.78D-08 BMatP= 9.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-03-0.408D-02-0.290D-02 0.160D-02 0.130D-01 0.106D+00 Coeff-Com: 0.231D+00 0.656D+00 Coeff: 0.157D-03-0.408D-02-0.290D-02 0.160D-02 0.130D-01 0.106D+00 Coeff: 0.231D+00 0.656D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=4.17D-06 MaxDP=6.19D-05 DE=-6.11D-07 OVMax= 2.90D-04 Cycle 9 Pass 1 IDiag 1: E= -1682.72582132269 Delta-E= -0.000000064252 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.72582132269 IErMin= 8 ErrMin= 1.11D-05 ErrMax= 1.17D-05 EMaxC= 1.00D-01 BMatC= 3.08D-08 BMatP= 9.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.214D-03-0.263D-02-0.169D-02-0.632D-02-0.930D-02 0.165D-01 Coeff-Com: 0.864D-01 0.470D+00 0.446D+00 Coeff: 0.214D-03-0.263D-02-0.169D-02-0.632D-02-0.930D-02 0.165D-01 Coeff: 0.864D-01 0.470D+00 0.446D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=2.18D-06 MaxDP=3.55D-05 DE=-6.43D-08 OVMax= 1.48D-04 Cycle 10 Pass 1 IDiag 1: E= -1682.72582138058 Delta-E= -0.000000057887 Rises=F Damp=F DIIS: error= 3.26D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.72582138058 IErMin=10 ErrMin= 3.26D-06 ErrMax= 3.26D-06 EMaxC= 1.00D-01 BMatC= 2.89D-09 BMatP= 3.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-03-0.120D-02-0.666D-03-0.441D-02-0.757D-02-0.375D-02 Coeff-Com: 0.274D-01 0.210D+00 0.288D+00 0.492D+00 Coeff: 0.121D-03-0.120D-02-0.666D-03-0.441D-02-0.757D-02-0.375D-02 Coeff: 0.274D-01 0.210D+00 0.288D+00 0.492D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=5.93D-07 MaxDP=1.33D-05 DE=-5.79D-08 OVMax= 1.91D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.72582138305 Delta-E= -0.000000002473 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.72582138305 IErMin=11 ErrMin= 1.04D-06 ErrMax= 1.04D-06 EMaxC= 1.00D-01 BMatC= 7.34D-10 BMatP= 2.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.350D-04-0.214D-03-0.462D-04-0.186D-02-0.364D-02-0.785D-02 Coeff-Com: 0.126D-02 0.425D-01 0.118D+00 0.350D+00 0.502D+00 Coeff: 0.350D-04-0.214D-03-0.462D-04-0.186D-02-0.364D-02-0.785D-02 Coeff: 0.126D-02 0.425D-01 0.118D+00 0.350D+00 0.502D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=3.24D-07 MaxDP=5.82D-06 DE=-2.47D-09 OVMax= 1.84D-05 Cycle 12 Pass 1 IDiag 1: E= -1682.72582138391 Delta-E= -0.000000000853 Rises=F Damp=F DIIS: error= 4.29D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.72582138391 IErMin=12 ErrMin= 4.29D-07 ErrMax= 4.29D-07 EMaxC= 1.00D-01 BMatC= 6.59D-11 BMatP= 7.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.420D-05 0.252D-04 0.610D-04-0.401D-03-0.100D-02-0.371D-02 Coeff-Com: -0.316D-02-0.375D-02 0.225D-01 0.114D+00 0.289D+00 0.586D+00 Coeff: 0.420D-05 0.252D-04 0.610D-04-0.401D-03-0.100D-02-0.371D-02 Coeff: -0.316D-02-0.375D-02 0.225D-01 0.114D+00 0.289D+00 0.586D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=3.02D-06 DE=-8.53D-10 OVMax= 7.47D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.72582138399 Delta-E= -0.000000000083 Rises=F Damp=F DIIS: error= 2.59D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.72582138399 IErMin=13 ErrMin= 2.59D-07 ErrMax= 2.59D-07 EMaxC= 1.00D-01 BMatC= 2.96D-11 BMatP= 6.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.436D-05 0.637D-04 0.652D-04 0.944D-04 0.797D-04-0.104D-02 Coeff-Com: -0.327D-02-0.131D-01-0.740D-02 0.211D-01 0.121D+00 0.444D+00 Coeff-Com: 0.438D+00 Coeff: -0.436D-05 0.637D-04 0.652D-04 0.944D-04 0.797D-04-0.104D-02 Coeff: -0.327D-02-0.131D-01-0.740D-02 0.211D-01 0.121D+00 0.444D+00 Coeff: 0.438D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=5.90D-08 MaxDP=9.06D-07 DE=-8.28D-11 OVMax= 3.52D-06 Cycle 14 Pass 1 IDiag 1: E= -1682.72582138401 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 9.97D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.72582138401 IErMin=14 ErrMin= 9.97D-08 ErrMax= 9.97D-08 EMaxC= 1.00D-01 BMatC= 4.55D-12 BMatP= 2.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.385D-05 0.452D-04 0.383D-04 0.935D-04 0.139D-03-0.381D-03 Coeff-Com: -0.174D-02-0.729D-02-0.754D-02-0.357D-02 0.371D-01 0.223D+00 Coeff-Com: 0.314D+00 0.447D+00 Coeff: -0.385D-05 0.452D-04 0.383D-04 0.935D-04 0.139D-03-0.381D-03 Coeff: -0.174D-02-0.729D-02-0.754D-02-0.357D-02 0.371D-01 0.223D+00 Coeff: 0.314D+00 0.447D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=2.29D-08 MaxDP=3.57D-07 DE=-2.05D-11 OVMax= 1.36D-06 Cycle 15 Pass 1 IDiag 1: E= -1682.72582138402 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 2.62D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.72582138402 IErMin=15 ErrMin= 2.62D-08 ErrMax= 2.62D-08 EMaxC= 1.00D-01 BMatC= 4.66D-13 BMatP= 4.55D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-05 0.153D-04 0.100D-04 0.611D-04 0.122D-03 0.917D-04 Coeff-Com: -0.419D-03-0.261D-02-0.417D-02-0.867D-02-0.419D-02 0.540D-01 Coeff-Com: 0.126D+00 0.269D+00 0.571D+00 Coeff: -0.159D-05 0.153D-04 0.100D-04 0.611D-04 0.122D-03 0.917D-04 Coeff: -0.419D-03-0.261D-02-0.417D-02-0.867D-02-0.419D-02 0.540D-01 Coeff: 0.126D+00 0.269D+00 0.571D+00 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=7.28D-09 MaxDP=1.39D-07 DE=-6.82D-12 OVMax= 3.50D-07 SCF Done: E(RB+HF-LYP) = -1682.72582138 A.U. after 15 cycles Convg = 0.7278D-08 -V/T = 2.4859 S**2 = 0.0000 KE= 1.132484045950D+03 PE=-8.315950833355D+03 EE= 3.397843563984D+03 Leave Link 502 at Wed Apr 9 13:05:44 2008, MaxMem= 1258291200 cpu: 136.6 (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= 2732 LenP2D= 11507. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 13:05:54 2008, MaxMem= 1258291200 cpu: 24.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 13:05:54 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Apr 9 13:06:34 2008, MaxMem= 1258291200 cpu: 104.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 9.66567917D-02-1.25718293D-01 2.01573834D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.002577043 -0.001251089 0.004123912 2 29 -0.004496482 -0.003368022 0.000793529 3 29 -0.000551733 0.000982199 -0.001187549 4 29 0.001491292 -0.004406327 -0.002861425 5 29 -0.002695024 0.001689450 -0.003936496 6 29 0.007890589 -0.004896831 -0.003831872 7 29 0.002283195 0.008393479 0.000670628 8 29 -0.008466400 -0.002072138 0.006391463 9 6 -0.007570671 0.093566943 -0.019913358 10 8 0.009538191 -0.088637665 0.019751169 ------------------------------------------------------------------- Cartesian Forces: Max 0.093566943 RMS 0.024464762 Leave Link 716 at Wed Apr 9 13:06:35 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 8 9 Trust test= 2.55D-01 RLast= 3.46D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.00251 0.01087 0.03381 0.05013 0.05976 Eigenvalues --- 0.09566 0.09792 0.10341 0.10780 0.11499 Eigenvalues --- 0.15477 0.15600 0.18961 0.19953 0.19989 Eigenvalues --- 0.20004 0.21618 0.23790 0.24111 0.26991 Eigenvalues --- 0.32115 0.33914 0.40310 1.66810 RFO step: Lambda=-8.05679488D-03. Quartic linear search produced a step of -0.41521. TrRot= 0.004651 0.002699 0.008919 -1.493334 -0.006661 1.493997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.20545 0.00258 -0.00706 0.03981 0.03474 2.24019 Y1 2.00244 -0.00125 -0.01011 0.04697 0.05791 2.06035 Z1 2.47208 0.00412 -0.00462 0.07831 0.07016 2.54224 X2 1.91491 -0.00450 0.02466 -0.24050 -0.21096 1.70395 Y2 1.26379 -0.00337 0.01273 -0.10387 -0.10023 1.16356 Z2 -2.03390 0.00079 0.00112 0.08971 0.09287 -1.94103 X3 -2.21867 -0.00055 0.01238 -0.10207 -0.08430 -2.30297 Y3 2.10512 0.00098 0.00171 0.03858 0.01359 2.11871 Z3 -3.96466 -0.00119 0.03094 -0.25579 -0.23126 -4.19592 X4 -1.99499 0.00149 -0.01348 0.14564 0.13540 -1.85959 Y4 1.86585 -0.00441 0.00144 -0.07523 -0.06939 1.79646 Z4 0.66700 -0.00286 0.03391 -0.25159 -0.22162 0.44538 X5 1.46731 -0.00270 0.00202 -0.03103 -0.02400 1.44332 Y5 -2.67836 0.00169 -0.01260 0.07636 0.08509 -2.59327 Z5 2.59603 -0.00394 -0.02998 0.08727 0.08425 2.68028 X6 2.50498 0.00789 -0.01985 0.10855 0.09641 2.60138 Y6 -3.25093 -0.00490 0.01078 -0.05507 -0.05116 -3.30209 Z6 -1.85892 -0.00383 -0.01759 0.16481 0.17939 -1.67953 X7 -1.87271 0.00228 -0.01318 0.14252 0.13656 -1.73615 Y7 -2.33178 0.00839 -0.01446 0.13110 0.10400 -2.22778 Z7 -2.34525 0.00067 -0.02103 0.22320 0.22496 -2.12029 X8 -3.06880 -0.00847 0.00807 -0.02792 -0.01476 -3.08356 Y8 -2.36653 -0.00207 -0.01100 0.05634 0.06021 -2.30632 Z8 1.98570 0.00639 -0.02596 0.17414 0.17088 2.15659 X9 2.06853 -0.00757 0.03376 -0.26842 -0.22803 1.84050 Y9 -5.95603 0.09357 0.03053 -0.05738 0.00259 -5.95343 Z9 4.16809 -0.01991 -0.05495 -0.28947 -0.29492 3.87316 X10 2.32548 0.00954 -0.02733 0.17853 0.15894 2.48442 Y10 -8.02609 -0.08864 -0.00902 -0.12783 -0.10261 -8.12871 Z10 4.61408 0.01975 0.08816 -0.22716 -0.07471 4.53937 Item Value Threshold Converged? Maximum Force 0.093567 0.000450 NO RMS Force 0.024465 0.000300 NO Maximum Displacement 0.294923 0.001800 NO RMS Displacement 0.136403 0.001200 NO Predicted change in Energy=-1.875859D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 13:06:35 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 1.185458 1.090289 1.345295 2 29 0 0.901690 0.615730 -1.027151 3 29 0 -1.218678 1.121173 -2.220388 4 29 0 -0.984053 0.950643 0.235687 5 29 0 0.763770 -1.372298 1.418343 6 29 0 1.376593 -1.747391 -0.888769 7 29 0 -0.918729 -1.178893 -1.122009 8 29 0 -1.631751 -1.220450 1.141217 9 6 0 0.973950 -3.150421 2.049590 10 8 0 1.314700 -4.301526 2.402131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.436028 0.000000 3 Cu 4.300572 2.485004 0.000000 4 Cu 2.440801 2.294112 2.473142 0.000000 5 Cu 2.499498 3.154634 4.836099 3.138410 0.000000 6 Cu 3.616629 2.414337 4.091125 3.757185 2.416405 7 Cu 3.957825 2.558045 2.566458 2.526367 3.053129 8 Cu 3.649360 3.806796 4.117549 2.439906 2.416274 9 C 4.303997 4.863687 6.425484 4.893133 1.898518 10 O 5.495932 6.009156 7.562496 6.128868 3.138748 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.376151 0.000000 8 Cu 3.667240 2.373250 0.000000 9 C 3.280940 4.186668 3.367434 0.000000 10 O 4.166228 5.211391 4.445729 1.251174 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): 0.4017121 0.2442243 0.2353454 Leave Link 202 at Wed Apr 9 13:06:35 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2120.3849761823 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 13:06:35 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2730 LenP2D= 11523. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 615 NPtTot= 106390 NUsed= 110736 NTot= 110768 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 13:06:40 2008, MaxMem= 1258291200 cpu: 10.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 13:06:40 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -1518.70646933424 Leave Link 401 at Wed Apr 9 13:06:43 2008, MaxMem= 1258291200 cpu: 8.2 (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. 110735 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252031858. IEnd= 1081894 IEndB= 1081894 NGot=1258291200 MDV=1012632313 LenX=1012632313 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1682.66996079809 DIIS: error= 9.75D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.66996079809 IErMin= 1 ErrMin= 9.75D-03 ErrMax= 9.75D-03 EMaxC= 1.00D-01 BMatC= 2.51D-02 BMatP= 2.51D-02 IDIUse=3 WtCom= 9.02D-01 WtEn= 9.75D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.113 Goal= None Shift= 0.000 GapD= 0.113 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.01D-03 MaxDP=6.16D-02 OVMax= 6.04D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.70691245921 Delta-E= -0.036951661116 Rises=F Damp=F DIIS: error= 6.59D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.70691245921 IErMin= 2 ErrMin= 6.59D-03 ErrMax= 6.59D-03 EMaxC= 1.00D-01 BMatC= 1.21D-02 BMatP= 2.51D-02 IDIUse=3 WtCom= 9.34D-01 WtEn= 6.59D-02 Coeff-Com: 0.359D+00 0.641D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.336D+00 0.664D+00 Gap= 0.083 Goal= None Shift= 0.000 RMSDP=1.08D-03 MaxDP=6.82D-02 DE=-3.70D-02 OVMax= 7.41D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.69231133659 Delta-E= 0.014601122616 Rises=F Damp=F DIIS: error= 9.79D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.70691245921 IErMin= 2 ErrMin= 6.59D-03 ErrMax= 9.79D-03 EMaxC= 1.00D-01 BMatC= 2.94D-02 BMatP= 1.21D-02 IDIUse=3 WtCom= 9.18D-02 WtEn= 9.08D-01 Coeff-Com: -0.692D-02 0.615D+00 0.392D+00 Coeff-En: 0.000D+00 0.657D+00 0.343D+00 Coeff: -0.635D-03 0.653D+00 0.348D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=6.51D-04 MaxDP=3.44D-02 DE= 1.46D-02 OVMax= 4.09D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.71542013370 Delta-E= -0.023108797104 Rises=F Damp=F DIIS: error= 1.96D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.71542013370 IErMin= 4 ErrMin= 1.96D-03 ErrMax= 1.96D-03 EMaxC= 1.00D-01 BMatC= 1.76D-03 BMatP= 1.21D-02 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.96D-02 Coeff-Com: -0.225D-01 0.435D+00 0.244D+00 0.344D+00 Coeff-En: 0.000D+00 0.816D-01 0.000D+00 0.918D+00 Coeff: -0.220D-01 0.428D+00 0.239D+00 0.355D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.37D-04 MaxDP=7.83D-03 DE=-2.31D-02 OVMax= 9.75D-03 Cycle 5 Pass 1 IDiag 1: E= -1682.71649910472 Delta-E= -0.001078971023 Rises=F Damp=F DIIS: error= 8.21D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.71649910472 IErMin= 5 ErrMin= 8.21D-04 ErrMax= 8.21D-04 EMaxC= 1.00D-01 BMatC= 2.30D-04 BMatP= 1.76D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.21D-03 Coeff-Com: -0.139D-01 0.160D+00 0.958D-01 0.264D+00 0.494D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.171D+00 0.829D+00 Coeff: -0.138D-01 0.159D+00 0.950D-01 0.263D+00 0.497D+00 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=1.08D-04 MaxDP=2.97D-03 DE=-1.08D-03 OVMax= 3.87D-03 Cycle 6 Pass 1 IDiag 1: E= -1682.71667400034 Delta-E= -0.000174895626 Rises=F Damp=F DIIS: error= 2.18D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.71667400034 IErMin= 6 ErrMin= 2.18D-04 ErrMax= 2.18D-04 EMaxC= 1.00D-01 BMatC= 3.14D-05 BMatP= 2.30D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.18D-03 Coeff-Com: -0.486D-02 0.290D-01 0.277D-01 0.106D+00 0.346D+00 0.496D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.918D-01 0.908D+00 Coeff: -0.485D-02 0.290D-01 0.277D-01 0.106D+00 0.346D+00 0.497D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=4.26D-05 MaxDP=7.66D-04 DE=-1.75D-04 OVMax= 2.04D-03 Cycle 7 Pass 1 IDiag 1: E= -1682.71670073246 Delta-E= -0.000026732112 Rises=F Damp=F DIIS: error= 7.97D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.71670073246 IErMin= 7 ErrMin= 7.97D-05 ErrMax= 7.97D-05 EMaxC= 1.00D-01 BMatC= 2.99D-06 BMatP= 3.14D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.882D-03-0.585D-02 0.394D-02 0.224D-01 0.143D+00 0.318D+00 Coeff-Com: 0.519D+00 Coeff: -0.882D-03-0.585D-02 0.394D-02 0.224D-01 0.143D+00 0.318D+00 Coeff: 0.519D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.36D-05 MaxDP=4.73D-04 DE=-2.67D-05 OVMax= 1.07D-03 Cycle 8 Pass 1 IDiag 1: E= -1682.71670335295 Delta-E= -0.000002620497 Rises=F Damp=F DIIS: error= 3.57D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.71670335295 IErMin= 8 ErrMin= 3.57D-05 ErrMax= 3.57D-05 EMaxC= 1.00D-01 BMatC= 6.94D-07 BMatP= 2.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.794D-04-0.571D-02-0.278D-02 0.660D-03 0.197D-01 0.957D-01 Coeff-Com: 0.323D+00 0.569D+00 Coeff: 0.794D-04-0.571D-02-0.278D-02 0.660D-03 0.197D-01 0.957D-01 Coeff: 0.323D+00 0.569D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=1.59D-04 DE=-2.62D-06 OVMax= 7.00D-04 Cycle 9 Pass 1 IDiag 1: E= -1682.71670404159 Delta-E= -0.000000688633 Rises=F Damp=F DIIS: error= 2.58D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.71670404159 IErMin= 9 ErrMin= 2.58D-05 ErrMax= 2.58D-05 EMaxC= 1.00D-01 BMatC= 2.44D-07 BMatP= 6.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.374D-03-0.471D-02-0.398D-02-0.406D-02-0.116D-01 0.233D-01 Coeff-Com: 0.169D+00 0.444D+00 0.387D+00 Coeff: 0.374D-03-0.471D-02-0.398D-02-0.406D-02-0.116D-01 0.233D-01 Coeff: 0.169D+00 0.444D+00 0.387D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=4.40D-06 MaxDP=6.13D-05 DE=-6.89D-07 OVMax= 3.27D-04 Cycle 10 Pass 1 IDiag 1: E= -1682.71670434941 Delta-E= -0.000000307824 Rises=F Damp=F DIIS: error= 4.73D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.71670434941 IErMin=10 ErrMin= 4.73D-06 ErrMax= 4.73D-06 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 2.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-03-0.175D-02-0.188D-02-0.212D-02-0.831D-02-0.204D-02 Coeff-Com: 0.442D-01 0.157D+00 0.197D+00 0.617D+00 Coeff: 0.185D-03-0.175D-02-0.188D-02-0.212D-02-0.831D-02-0.204D-02 Coeff: 0.442D-01 0.157D+00 0.197D+00 0.617D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=2.49D-05 DE=-3.08D-07 OVMax= 8.69D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.71670435823 Delta-E= -0.000000008822 Rises=F Damp=F DIIS: error= 5.42D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.71670435823 IErMin=10 ErrMin= 4.73D-06 ErrMax= 5.42D-06 EMaxC= 1.00D-01 BMatC= 9.28D-09 BMatP= 1.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.448D-04-0.237D-04-0.461D-03-0.796D-03-0.466D-02-0.107D-01 Coeff-Com: -0.121D-01 0.119D-01 0.616D-01 0.526D+00 0.429D+00 Coeff: 0.448D-04-0.237D-04-0.461D-03-0.796D-03-0.466D-02-0.107D-01 Coeff: -0.121D-01 0.119D-01 0.616D-01 0.526D+00 0.429D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=8.23D-07 MaxDP=1.31D-05 DE=-8.82D-09 OVMax= 6.85D-05 Cycle 12 Pass 1 IDiag 1: E= -1682.71670436623 Delta-E= -0.000000007994 Rises=F Damp=F DIIS: error= 7.12D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.71670436623 IErMin=12 ErrMin= 7.12D-07 ErrMax= 7.12D-07 EMaxC= 1.00D-01 BMatC= 2.45D-10 BMatP= 9.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.869D-05 0.203D-03 0.944D-04-0.123D-03-0.683D-03-0.405D-02 Coeff-Com: -0.112D-01-0.157D-01-0.505D-02 0.128D+00 0.173D+00 0.735D+00 Coeff: -0.869D-05 0.203D-03 0.944D-04-0.123D-03-0.683D-03-0.405D-02 Coeff: -0.112D-01-0.157D-01-0.505D-02 0.128D+00 0.173D+00 0.735D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=3.01D-07 MaxDP=3.83D-06 DE=-7.99D-09 OVMax= 2.32D-05 Cycle 13 Pass 1 IDiag 1: E= -1682.71670436662 Delta-E= -0.000000000392 Rises=F Damp=F DIIS: error= 3.32D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.71670436662 IErMin=13 ErrMin= 3.32D-07 ErrMax= 3.32D-07 EMaxC= 1.00D-01 BMatC= 5.29D-11 BMatP= 2.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.660D-05 0.101D-03 0.930D-04 0.302D-05 0.132D-03-0.125D-02 Coeff-Com: -0.585D-02-0.105D-01-0.714D-02 0.383D-01 0.709D-01 0.436D+00 Coeff-Com: 0.479D+00 Coeff: -0.660D-05 0.101D-03 0.930D-04 0.302D-05 0.132D-03-0.125D-02 Coeff: -0.585D-02-0.105D-01-0.714D-02 0.383D-01 0.709D-01 0.436D+00 Coeff: 0.479D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=1.60D-06 DE=-3.92D-10 OVMax= 1.08D-05 Cycle 14 Pass 1 IDiag 1: E= -1682.71670436666 Delta-E= -0.000000000039 Rises=F Damp=F DIIS: error= 3.28D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.71670436666 IErMin=14 ErrMin= 3.28D-07 ErrMax= 3.28D-07 EMaxC= 1.00D-01 BMatC= 2.06D-11 BMatP= 5.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-05 0.215D-04 0.381D-04 0.192D-04 0.163D-03 0.152D-03 Coeff-Com: -0.538D-03-0.175D-02-0.217D-02-0.103D-01-0.165D-02 0.456D-01 Coeff-Com: 0.407D+00 0.563D+00 Coeff: -0.240D-05 0.215D-04 0.381D-04 0.192D-04 0.163D-03 0.152D-03 Coeff: -0.538D-03-0.175D-02-0.217D-02-0.103D-01-0.165D-02 0.456D-01 Coeff: 0.407D+00 0.563D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=5.98D-08 MaxDP=7.14D-07 DE=-3.87D-11 OVMax= 7.09D-06 Cycle 15 Pass 1 IDiag 1: E= -1682.71670436671 Delta-E= -0.000000000049 Rises=F Damp=F DIIS: error= 6.99D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.71670436671 IErMin=15 ErrMin= 6.99D-08 ErrMax= 6.99D-08 EMaxC= 1.00D-01 BMatC= 1.58D-12 BMatP= 2.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.705D-06 0.219D-06 0.124D-04 0.144D-04 0.944D-04 0.276D-03 Coeff-Com: 0.335D-03-0.671D-04-0.317D-03-0.112D-01-0.100D-01-0.241D-01 Coeff-Com: 0.168D+00 0.332D+00 0.546D+00 Coeff: -0.705D-06 0.219D-06 0.124D-04 0.144D-04 0.944D-04 0.276D-03 Coeff: 0.335D-03-0.671D-04-0.317D-03-0.112D-01-0.100D-01-0.241D-01 Coeff: 0.168D+00 0.332D+00 0.546D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.16D-08 MaxDP=3.51D-07 DE=-4.87D-11 OVMax= 1.53D-06 Cycle 16 Pass 1 IDiag 1: E= -1682.71670436670 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 4.58D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -1682.71670436671 IErMin=16 ErrMin= 4.58D-08 ErrMax= 4.58D-08 EMaxC= 1.00D-01 BMatC= 1.13D-12 BMatP= 1.58D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.762D-07-0.523D-05 0.896D-06 0.876D-05 0.370D-04 0.206D-03 Coeff-Com: 0.462D-03 0.481D-03 0.353D-03-0.758D-02-0.898D-02-0.377D-01 Coeff-Com: 0.560D-01 0.174D+00 0.466D+00 0.357D+00 Coeff: -0.762D-07-0.523D-05 0.896D-06 0.876D-05 0.370D-04 0.206D-03 Coeff: 0.462D-03 0.481D-03 0.353D-03-0.758D-02-0.898D-02-0.377D-01 Coeff: 0.560D-01 0.174D+00 0.466D+00 0.357D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=8.11D-09 MaxDP=1.30D-07 DE= 4.09D-12 OVMax= 5.43D-07 SCF Done: E(RB+HF-LYP) = -1682.71670437 A.U. after 16 cycles Convg = 0.8113D-08 -V/T = 2.4866 S**2 = 0.0000 KE= 1.131940690538D+03 PE=-8.349840932879D+03 EE= 3.414798561793D+03 Leave Link 502 at Wed Apr 9 13:07:38 2008, MaxMem= 1258291200 cpu: 144.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2730 LenP2D= 11523. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 13:07:48 2008, MaxMem= 1258291200 cpu: 24.8 (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 13:07:48 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Apr 9 13:08:27 2008, MaxMem= 1258291200 cpu: 105.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-1.28145904D-01 3.89406734D-01-1.94480815D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.002268066 -0.001219285 0.004258764 2 29 0.011619976 -0.002005428 -0.009375940 3 29 0.001943963 -0.000269728 0.001864207 4 29 -0.013141266 0.001021287 0.009432491 5 29 -0.006428893 0.005456078 -0.009085582 6 29 0.010192075 -0.006611684 -0.005917339 7 29 -0.001963816 0.002469518 -0.004036609 8 29 -0.010821250 -0.000886114 0.006995745 9 6 0.042575706 -0.102205492 0.041755146 10 8 -0.036244560 0.104250849 -0.035890885 ------------------------------------------------------------------- Cartesian Forces: Max 0.104250849 RMS 0.030834664 Leave Link 716 at Wed Apr 9 13:08:27 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 8 9 Trust test=-4.86D-01 RLast= 7.47D-01 DXMaxT set to 5.00D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.63309. 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 2.24019 0.00227 -0.02199 0.00000 -0.02199 2.21820 Y1 2.06035 -0.00122 -0.03666 0.00000 -0.03666 2.02369 Z1 2.54224 0.00426 -0.04442 0.00000 -0.04442 2.49782 X2 1.70395 0.01162 0.13356 0.00000 0.13356 1.83751 Y2 1.16356 -0.00201 0.06346 0.00000 0.06346 1.22702 Z2 -1.94103 -0.00938 -0.05880 0.00000 -0.05880 -1.99983 X3 -2.30297 0.00194 0.05337 0.00000 0.05337 -2.24960 Y3 2.11871 -0.00027 -0.00860 0.00000 -0.00860 2.11011 Z3 -4.19592 0.00186 0.14641 0.00000 0.14641 -4.04951 X4 -1.85959 -0.01314 -0.08572 0.00000 -0.08572 -1.94531 Y4 1.79646 0.00102 0.04393 0.00000 0.04393 1.84039 Z4 0.44538 0.00943 0.14031 0.00000 0.14031 0.58569 X5 1.44332 -0.00643 0.01519 0.00000 0.01519 1.45851 Y5 -2.59327 0.00546 -0.05387 0.00000 -0.05387 -2.64714 Z5 2.68028 -0.00909 -0.05334 0.00000 -0.05334 2.62694 X6 2.60138 0.01019 -0.06103 0.00000 -0.06103 2.54035 Y6 -3.30209 -0.00661 0.03239 0.00000 0.03239 -3.26970 Z6 -1.67953 -0.00592 -0.11357 0.00000 -0.11357 -1.79310 X7 -1.73615 -0.00196 -0.08646 0.00000 -0.08646 -1.82260 Y7 -2.22778 0.00247 -0.06584 0.00000 -0.06584 -2.29363 Z7 -2.12029 -0.00404 -0.14242 0.00000 -0.14242 -2.26271 X8 -3.08356 -0.01082 0.00935 0.00000 0.00935 -3.07422 Y8 -2.30632 -0.00089 -0.03812 0.00000 -0.03812 -2.34444 Z8 2.15659 0.00700 -0.10818 0.00000 -0.10818 2.04840 X9 1.84050 0.04258 0.14436 0.00000 0.14436 1.98486 Y9 -5.95343 -0.10221 -0.00164 0.00000 -0.00164 -5.95508 Z9 3.87316 0.04176 0.18671 0.00000 0.18671 4.05988 X10 2.48442 -0.03624 -0.10062 0.00000 -0.10062 2.38380 Y10 -8.12871 0.10425 0.06496 0.00000 0.06496 -8.06374 Z10 4.53937 -0.03589 0.04730 0.00000 0.04730 4.58667 Item Value Threshold Converged? Maximum Force 0.104251 0.000450 NO RMS Force 0.030835 0.000300 NO Maximum Displacement 0.186713 0.001800 NO RMS Displacement 0.086356 0.001200 NO Predicted change in Energy=-2.016508D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 13:08:28 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 1.173819 1.070888 1.321790 2 29 0 0.972366 0.649309 -1.058264 3 29 0 -1.190436 1.116621 -2.142910 4 29 0 -1.029413 0.973891 0.309934 5 29 0 0.771809 -1.400806 1.390118 6 29 0 1.344295 -1.730252 -0.948868 7 29 0 -0.964479 -1.213734 -1.197376 8 29 0 -1.626805 -1.240622 1.083968 9 6 0 1.050343 -3.151290 2.148394 10 8 0 1.261453 -4.267149 2.427159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.425484 0.000000 3 Cu 4.194752 2.464255 0.000000 4 Cu 2.426416 2.446312 2.462264 0.000000 5 Cu 2.505106 3.199652 4.761317 3.170234 0.000000 6 Cu 3.609894 2.410935 3.994407 3.812015 2.430459 7 Cu 4.017215 2.691032 2.525004 2.657423 3.121669 8 Cu 3.639112 3.862213 4.019920 2.420759 2.423373 9 C 4.304104 4.973258 6.453793 4.972167 1.927889 10 O 5.451987 6.033516 7.475445 6.099115 3.087252 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.378863 0.000000 8 Cu 3.633125 2.375695 0.000000 9 C 3.420349 4.359794 3.456990 0.000000 10 O 4.223774 5.235969 4.393866 1.169367 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): 0.3926554 0.2452481 0.2362042 Leave Link 202 at Wed Apr 9 13:08:28 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2109.4253050210 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 13:08:28 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2732 LenP2D= 11509. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 615 NPtTot= 106390 NUsed= 110736 NTot= 110768 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 13:08:33 2008, MaxMem= 1258291200 cpu: 10.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 13:08:33 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -1512.82786342672 Leave Link 401 at Wed Apr 9 13:08:37 2008, MaxMem= 1258291200 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. 110735 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252031858. IEnd= 1081894 IEndB= 1081894 NGot=1258291200 MDV=1012632313 LenX=1012632313 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1682.71215128642 DIIS: error= 6.51D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.71215128642 IErMin= 1 ErrMin= 6.51D-03 ErrMax= 6.51D-03 EMaxC= 1.00D-01 BMatC= 9.99D-03 BMatP= 9.99D-03 IDIUse=3 WtCom= 9.35D-01 WtEn= 6.51D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.124 Goal= None Shift= 0.000 GapD= 0.124 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.93D-03 MaxDP=3.47D-02 OVMax= 3.41D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.72786621002 Delta-E= -0.015714923606 Rises=F Damp=F DIIS: error= 3.43D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.72786621002 IErMin= 2 ErrMin= 3.43D-03 ErrMax= 3.43D-03 EMaxC= 1.00D-01 BMatC= 2.71D-03 BMatP= 9.99D-03 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.43D-02 Coeff-Com: 0.253D+00 0.747D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.244D+00 0.756D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=6.38D-04 MaxDP=3.43D-02 DE=-1.57D-02 OVMax= 3.23D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.72257089920 Delta-E= 0.005295310823 Rises=F Damp=F DIIS: error= 6.33D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.72786621002 IErMin= 2 ErrMin= 3.43D-03 ErrMax= 6.33D-03 EMaxC= 1.00D-01 BMatC= 9.59D-03 BMatP= 2.71D-03 IDIUse=3 WtCom= 1.12D-01 WtEn= 8.88D-01 Coeff-Com: 0.197D-02 0.656D+00 0.342D+00 Coeff-En: 0.000D+00 0.710D+00 0.290D+00 Coeff: 0.220D-03 0.704D+00 0.296D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=3.77D-04 MaxDP=1.63D-02 DE= 5.30D-03 OVMax= 1.87D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.72981922542 Delta-E= -0.007248326220 Rises=F Damp=F DIIS: error= 1.43D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.72981922542 IErMin= 4 ErrMin= 1.43D-03 ErrMax= 1.43D-03 EMaxC= 1.00D-01 BMatC= 4.15D-04 BMatP= 2.71D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.43D-02 Coeff-Com: -0.148D-01 0.421D+00 0.167D+00 0.426D+00 Coeff-En: 0.000D+00 0.971D-01 0.000D+00 0.903D+00 Coeff: -0.146D-01 0.417D+00 0.165D+00 0.433D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.22D-04 MaxDP=5.37D-03 DE=-7.25D-03 OVMax= 5.54D-03 Cycle 5 Pass 1 IDiag 1: E= -1682.73007978082 Delta-E= -0.000260555403 Rises=F Damp=F DIIS: error= 4.96D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.73007978082 IErMin= 5 ErrMin= 4.96D-04 ErrMax= 4.96D-04 EMaxC= 1.00D-01 BMatC= 7.00D-05 BMatP= 4.15D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.96D-03 Coeff-Com: -0.108D-01 0.138D+00 0.388D-01 0.335D+00 0.499D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.168D+00 0.832D+00 Coeff: -0.107D-01 0.137D+00 0.386D-01 0.334D+00 0.501D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=5.98D-05 MaxDP=1.60D-03 DE=-2.61D-04 OVMax= 2.27D-03 Cycle 6 Pass 1 IDiag 1: E= -1682.73013216651 Delta-E= -0.000052385689 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.73013216651 IErMin= 6 ErrMin= 1.14D-04 ErrMax= 1.14D-04 EMaxC= 1.00D-01 BMatC= 6.20D-06 BMatP= 7.00D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: -0.302D-02 0.181D-01 0.273D-02 0.123D+00 0.318D+00 0.541D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.996D-01 0.900D+00 Coeff: -0.302D-02 0.181D-01 0.273D-02 0.123D+00 0.317D+00 0.542D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.43D-05 MaxDP=4.95D-04 DE=-5.24D-05 OVMax= 1.39D-03 Cycle 7 Pass 1 IDiag 1: E= -1682.73013909906 Delta-E= -0.000006932550 Rises=F Damp=F DIIS: error= 5.51D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.73013909906 IErMin= 7 ErrMin= 5.51D-05 ErrMax= 5.51D-05 EMaxC= 1.00D-01 BMatC= 6.89D-07 BMatP= 6.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.855D-03-0.291D-02-0.219D-02 0.393D-01 0.148D+00 0.347D+00 Coeff-Com: 0.471D+00 Coeff: -0.855D-03-0.291D-02-0.219D-02 0.393D-01 0.148D+00 0.347D+00 Coeff: 0.471D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.52D-06 MaxDP=1.37D-04 DE=-6.93D-06 OVMax= 5.27D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.73013970037 Delta-E= -0.000000601307 Rises=F Damp=F DIIS: error= 1.97D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.73013970037 IErMin= 8 ErrMin= 1.97D-05 ErrMax= 1.97D-05 EMaxC= 1.00D-01 BMatC= 2.14D-07 BMatP= 6.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-03-0.616D-02-0.321D-02-0.362D-03 0.254D-01 0.126D+00 Coeff-Com: 0.345D+00 0.513D+00 Coeff: 0.135D-03-0.616D-02-0.321D-02-0.362D-03 0.254D-01 0.126D+00 Coeff: 0.345D+00 0.513D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.59D-06 MaxDP=8.15D-05 DE=-6.01D-07 OVMax= 1.80D-04 Cycle 9 Pass 1 IDiag 1: E= -1682.73013988384 Delta-E= -0.000000183472 Rises=F Damp=F DIIS: error= 9.90D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.73013988384 IErMin= 9 ErrMin= 9.90D-06 ErrMax= 9.90D-06 EMaxC= 1.00D-01 BMatC= 5.32D-08 BMatP= 2.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-03-0.421D-02-0.247D-02-0.761D-02-0.121D-01 0.266D-01 Coeff-Com: 0.175D+00 0.376D+00 0.448D+00 Coeff: 0.269D-03-0.421D-02-0.247D-02-0.761D-02-0.121D-01 0.266D-01 Coeff: 0.175D+00 0.376D+00 0.448D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.14D-06 MaxDP=4.68D-05 DE=-1.83D-07 OVMax= 9.69D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.73013993883 Delta-E= -0.000000054988 Rises=F Damp=F DIIS: error= 2.13D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.73013993883 IErMin=10 ErrMin= 2.13D-06 ErrMax= 2.13D-06 EMaxC= 1.00D-01 BMatC= 2.95D-09 BMatP= 5.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D-03-0.134D-02-0.826D-03-0.365D-02-0.866D-02-0.329D-02 Coeff-Com: 0.409D-01 0.106D+00 0.246D+00 0.624D+00 Coeff: 0.121D-03-0.134D-02-0.826D-03-0.365D-02-0.866D-02-0.329D-02 Coeff: 0.409D-01 0.106D+00 0.246D+00 0.624D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.52D-07 MaxDP=1.46D-05 DE=-5.50D-08 OVMax= 6.26D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.73013994132 Delta-E= -0.000000002489 Rises=F Damp=F DIIS: error= 2.02D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.73013994132 IErMin=11 ErrMin= 2.02D-06 ErrMax= 2.02D-06 EMaxC= 1.00D-01 BMatC= 1.29D-09 BMatP= 2.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.410D-04-0.220D-03-0.124D-03-0.181D-02-0.551D-02-0.908D-02 Coeff-Com: 0.290D-02 0.226D-01 0.108D+00 0.458D+00 0.426D+00 Coeff: 0.410D-04-0.220D-03-0.124D-03-0.181D-02-0.551D-02-0.908D-02 Coeff: 0.290D-02 0.226D-01 0.108D+00 0.458D+00 0.426D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.16D-07 MaxDP=7.14D-06 DE=-2.49D-09 OVMax= 3.35D-05 Cycle 12 Pass 1 IDiag 1: E= -1682.73013994305 Delta-E= -0.000000001729 Rises=F Damp=F DIIS: error= 5.07D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.73013994305 IErMin=12 ErrMin= 5.07D-07 ErrMax= 5.07D-07 EMaxC= 1.00D-01 BMatC= 1.03D-10 BMatP= 1.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.311D-05 0.768D-04 0.831D-04-0.235D-03-0.115D-02-0.384D-02 Coeff-Com: -0.655D-02-0.804D-02 0.110D-01 0.119D+00 0.258D+00 0.632D+00 Coeff: 0.311D-05 0.768D-04 0.831D-04-0.235D-03-0.115D-02-0.384D-02 Coeff: -0.655D-02-0.804D-02 0.110D-01 0.119D+00 0.258D+00 0.632D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.51D-07 MaxDP=2.58D-06 DE=-1.73D-09 OVMax= 9.12D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.73013994320 Delta-E= -0.000000000156 Rises=F Damp=F DIIS: error= 1.86D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.73013994320 IErMin=13 ErrMin= 1.86D-07 ErrMax= 1.86D-07 EMaxC= 1.00D-01 BMatC= 2.12D-11 BMatP= 1.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.280D-05 0.757D-04 0.760D-04 0.684D-04-0.324D-04-0.141D-02 Coeff-Com: -0.512D-02-0.938D-02-0.437D-02 0.344D-01 0.134D+00 0.429D+00 Coeff-Com: 0.423D+00 Coeff: -0.280D-05 0.757D-04 0.760D-04 0.684D-04-0.324D-04-0.141D-02 Coeff: -0.512D-02-0.938D-02-0.437D-02 0.344D-01 0.134D+00 0.429D+00 Coeff: 0.423D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.95D-08 MaxDP=1.08D-06 DE=-1.56D-10 OVMax= 2.32D-06 Cycle 14 Pass 1 IDiag 1: E= -1682.73013994322 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 8.34D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.73013994322 IErMin=14 ErrMin= 8.34D-08 ErrMax= 8.34D-08 EMaxC= 1.00D-01 BMatC= 3.79D-12 BMatP= 2.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.344D-05 0.448D-04 0.331D-04 0.892D-04 0.165D-03-0.184D-03 Coeff-Com: -0.171D-02-0.366D-02-0.409D-02-0.638D-02 0.218D-01 0.133D+00 Coeff-Com: 0.304D+00 0.557D+00 Coeff: -0.344D-05 0.448D-04 0.331D-04 0.892D-04 0.165D-03-0.184D-03 Coeff: -0.171D-02-0.366D-02-0.409D-02-0.638D-02 0.218D-01 0.133D+00 Coeff: 0.304D+00 0.557D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.45D-08 MaxDP=3.73D-07 DE=-1.73D-11 OVMax= 1.92D-06 Cycle 15 Pass 1 IDiag 1: E= -1682.73013994322 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.03D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1682.73013994322 IErMin=15 ErrMin= 2.03D-08 ErrMax= 2.03D-08 EMaxC= 1.00D-01 BMatC= 2.20D-13 BMatP= 3.79D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-05 0.888D-05 0.407D-05 0.426D-04 0.120D-03 0.157D-03 Coeff-Com: -0.155D-03-0.741D-03-0.166D-02-0.799D-02-0.748D-02 0.956D-02 Coeff-Com: 0.951D-01 0.257D+00 0.656D+00 Coeff: -0.101D-05 0.888D-05 0.407D-05 0.426D-04 0.120D-03 0.157D-03 Coeff: -0.155D-03-0.741D-03-0.166D-02-0.799D-02-0.748D-02 0.956D-02 Coeff: 0.951D-01 0.257D+00 0.656D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=7.74D-09 MaxDP=1.12D-07 DE= 0.00D+00 OVMax= 6.24D-07 SCF Done: E(RB+HF-LYP) = -1682.73013994 A.U. after 15 cycles Convg = 0.7739D-08 -V/T = 2.4862 S**2 = 0.0000 KE= 1.132256627055D+03 PE=-8.328613787310D+03 EE= 3.404201715291D+03 Leave Link 502 at Wed Apr 9 13:09:31 2008, MaxMem= 1258291200 cpu: 137.6 (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= 2732 LenP2D= 11509. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 13:09:41 2008, MaxMem= 1258291200 cpu: 24.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 13:09:41 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Apr 9 13:10:21 2008, MaxMem= 1258291200 cpu: 105.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 2.14456917D-02 4.33048392D-02 6.96366535D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.002535085 -0.001241106 0.004266722 2 29 -0.000874726 -0.002893179 -0.001696236 3 29 0.000272159 0.000578087 -0.000240243 4 29 -0.001941885 -0.003285282 0.000117978 5 29 -0.004182309 0.002658385 -0.005852986 6 29 0.008798079 -0.005560590 -0.004737392 7 29 0.001200250 0.007189612 -0.000673224 8 29 -0.009468792 -0.001734733 0.006720095 9 6 0.006414264 0.006059611 0.002783694 10 8 -0.002752125 -0.001770803 -0.000688406 ------------------------------------------------------------------- Cartesian Forces: Max 0.009468792 RMS 0.004207215 Leave Link 716 at Wed Apr 9 13:10:21 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 8 9 11 Eigenvalues --- 0.00269 0.02792 0.03685 0.05303 0.06082 Eigenvalues --- 0.09530 0.09783 0.10301 0.10814 0.11066 Eigenvalues --- 0.15266 0.15557 0.18700 0.19888 0.19946 Eigenvalues --- 0.20003 0.21371 0.23788 0.24092 0.27183 Eigenvalues --- 0.32121 0.34066 0.40227 1.74727 RFO step: Lambda=-3.50777724D-03. Quartic linear search produced a step of 0.00821. TrRot= -0.000542 -0.005322 0.002656 -0.079338 -0.001007 0.077470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.21820 0.00254 0.00010 -0.00278 -0.00201 2.21618 Y1 2.02369 -0.00124 0.00017 -0.02289 -0.03198 1.99171 Z1 2.49782 0.00427 0.00021 0.02207 0.02700 2.52483 X2 1.83751 -0.00087 -0.00064 0.06096 0.06399 1.90149 Y2 1.22702 -0.00289 -0.00030 -0.05471 -0.06404 1.16298 Z2 -1.99983 -0.00170 0.00028 -0.01615 -0.01140 -2.01123 X3 -2.24960 0.00027 -0.00025 0.04308 0.05026 -2.19934 Y3 2.11011 0.00058 0.00004 -0.00989 -0.01138 2.09873 Z3 -4.04951 -0.00024 -0.00070 0.01673 0.01632 -4.03320 X4 -1.94531 -0.00194 0.00041 -0.04812 -0.04539 -1.99070 Y4 1.84039 -0.00329 -0.00021 0.01757 0.01580 1.85619 Z4 0.58569 0.00012 -0.00067 0.02639 0.02623 0.61192 X5 1.45851 -0.00418 -0.00007 -0.05042 -0.05858 1.39993 Y5 -2.64714 0.00266 0.00026 0.01336 0.00587 -2.64127 Z5 2.62694 -0.00585 0.00025 -0.01565 -0.01112 2.61582 X6 2.54035 0.00880 0.00029 0.04657 0.04189 2.58224 Y6 -3.26970 -0.00556 -0.00015 -0.06432 -0.07477 -3.34447 Z6 -1.79310 -0.00474 0.00054 -0.01483 -0.00878 -1.80188 X7 -1.82260 0.00120 0.00041 -0.01281 -0.01491 -1.83751 Y7 -2.29363 0.00719 0.00031 0.01901 0.01725 -2.27637 Z7 -2.26271 -0.00067 0.00068 -0.00638 -0.00471 -2.26742 X8 -3.07422 -0.00947 -0.00004 -0.10903 -0.11606 -3.19028 Y8 -2.34444 -0.00173 0.00018 0.01560 0.01657 -2.32786 Z8 2.04840 0.00672 0.00051 0.04925 0.04941 2.09781 X9 1.98486 0.00641 -0.00069 0.03596 0.01968 2.00454 Y9 -5.95508 0.00606 0.00001 0.09185 0.08310 -5.87197 Z9 4.05988 0.00278 -0.00089 0.01455 0.01880 4.07868 X10 2.38380 -0.00275 0.00048 0.08065 0.06112 2.44492 Y10 -8.06374 -0.00177 -0.00031 0.05343 0.04356 -8.02018 Z10 4.58667 -0.00069 -0.00022 -0.10729 -0.10177 4.48490 Item Value Threshold Converged? Maximum Force 0.009469 0.000450 NO RMS Force 0.004207 0.000300 NO Maximum Displacement 0.116064 0.001800 NO RMS Displacement 0.047392 0.001200 NO Predicted change in Energy=-1.858080D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 13:10:22 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 1.172754 1.053966 1.336081 2 29 0 1.006228 0.615421 -1.064295 3 29 0 -1.163839 1.110601 -2.134276 4 29 0 -1.053433 0.982254 0.323816 5 29 0 0.740812 -1.397698 1.384234 6 29 0 1.366465 -1.769819 -0.953512 7 29 0 -0.972368 -1.204604 -1.199868 8 29 0 -1.688224 -1.231851 1.110115 9 6 0 1.060759 -3.107315 2.158345 10 8 0 1.293798 -4.244098 2.373307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.445783 0.000000 3 Cu 4.184047 2.469666 0.000000 4 Cu 2.446575 2.510701 2.463916 0.000000 5 Cu 2.489888 3.180942 4.722200 3.163537 0.000000 6 Cu 3.640538 2.414833 4.011665 3.880899 2.448464 7 Cu 4.016680 2.691786 2.503987 2.666558 3.106422 8 Cu 3.668952 3.924352 4.035856 2.433821 2.450073 9 C 4.243220 4.924139 6.416092 4.955792 1.903787 10 O 5.399997 5.959423 7.418293 6.084789 3.063666 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.418739 0.000000 8 Cu 3.725464 2.418515 0.000000 9 C 3.400883 4.362512 3.488990 0.000000 10 O 4.146692 5.209760 4.422865 1.180165 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): 0.3836621 0.2435745 0.2384009 Leave Link 202 at Wed Apr 9 13:10:22 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2100.4701485829 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 13:10:22 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2733 LenP2D= 11499. 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= 614 NPtTot= 106390 NUsed= 110729 NTot= 110761 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 13:10:27 2008, MaxMem= 1258291200 cpu: 10.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 13:10:27 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -1507.80422585713 Leave Link 401 at Wed Apr 9 13:10:30 2008, MaxMem= 1258291200 cpu: 8.2 (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. 110728 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252031851. IEnd= 1081887 IEndB= 1081887 NGot=1258291200 MDV=1012632320 LenX=1012632320 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1682.72889855564 DIIS: error= 2.08D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.72889855564 IErMin= 1 ErrMin= 2.08D-03 ErrMax= 2.08D-03 EMaxC= 1.00D-01 BMatC= 1.83D-03 BMatP= 1.83D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.08D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.107 Goal= None Shift= 0.000 GapD= 0.107 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.01D-03 MaxDP=2.72D-02 OVMax= 2.20D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.73229725933 Delta-E= -0.003398703681 Rises=F Damp=F DIIS: error= 8.30D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.73229725933 IErMin= 2 ErrMin= 8.30D-04 ErrMax= 8.30D-04 EMaxC= 1.00D-01 BMatC= 3.25D-04 BMatP= 1.83D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.30D-03 Coeff-Com: 0.151D+00 0.849D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.150D+00 0.850D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.59D-04 MaxDP=8.94D-03 DE=-3.40D-03 OVMax= 1.13D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.73169920029 Delta-E= 0.000598059033 Rises=F Damp=F DIIS: error= 1.78D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.73229725933 IErMin= 2 ErrMin= 8.30D-04 ErrMax= 1.78D-03 EMaxC= 1.00D-01 BMatC= 1.17D-03 BMatP= 3.25D-04 IDIUse=3 WtCom= 1.92D-01 WtEn= 8.08D-01 Coeff-Com: -0.452D-01 0.684D+00 0.361D+00 Coeff-En: 0.000D+00 0.714D+00 0.286D+00 Coeff: -0.866D-02 0.708D+00 0.301D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.53D-04 MaxDP=5.66D-03 DE= 5.98D-04 OVMax= 7.00D-03 Cycle 4 Pass 1 IDiag 1: E= -1682.73255570926 Delta-E= -0.000856508965 Rises=F Damp=F DIIS: error= 2.45D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.73255570926 IErMin= 4 ErrMin= 2.45D-04 ErrMax= 2.45D-04 EMaxC= 1.00D-01 BMatC= 2.06D-05 BMatP= 3.25D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.45D-03 Coeff-Com: -0.238D-01 0.322D+00 0.104D+00 0.597D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.237D-01 0.321D+00 0.104D+00 0.598D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.92D-05 MaxDP=8.50D-04 DE=-8.57D-04 OVMax= 2.35D-03 Cycle 5 Pass 1 IDiag 1: E= -1682.73257184716 Delta-E= -0.000016137901 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.73257184716 IErMin= 5 ErrMin= 1.14D-04 ErrMax= 1.14D-04 EMaxC= 1.00D-01 BMatC= 6.72D-06 BMatP= 2.06D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: -0.120D-01 0.133D+00 0.207D-01 0.465D+00 0.392D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.165D+00 0.835D+00 Coeff: -0.120D-01 0.133D+00 0.207D-01 0.465D+00 0.393D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.72D-05 MaxDP=4.77D-04 DE=-1.61D-05 OVMax= 6.33D-04 Cycle 6 Pass 1 IDiag 1: E= -1682.73257611954 Delta-E= -0.000004272385 Rises=F Damp=F DIIS: error= 7.74D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.73257611954 IErMin= 6 ErrMin= 7.74D-05 ErrMax= 7.74D-05 EMaxC= 1.00D-01 BMatC= 1.51D-06 BMatP= 6.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-02 0.953D-02-0.205D-01 0.233D+00 0.317D+00 0.463D+00 Coeff: -0.196D-02 0.953D-02-0.205D-01 0.233D+00 0.317D+00 0.463D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.51D-06 MaxDP=2.24D-04 DE=-4.27D-06 OVMax= 4.85D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.73257713369 Delta-E= -0.000001014149 Rises=F Damp=F DIIS: error= 2.12D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.73257713369 IErMin= 7 ErrMin= 2.12D-05 ErrMax= 2.12D-05 EMaxC= 1.00D-01 BMatC= 2.10D-07 BMatP= 1.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-03-0.805D-02-0.182D-01 0.120D+00 0.174D+00 0.337D+00 Coeff-Com: 0.396D+00 Coeff: -0.230D-03-0.805D-02-0.182D-01 0.120D+00 0.174D+00 0.337D+00 Coeff: 0.396D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=4.20D-06 MaxDP=7.27D-05 DE=-1.01D-06 OVMax= 2.30D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.73257735414 Delta-E= -0.000000220451 Rises=F Damp=F DIIS: error= 6.12D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.73257735414 IErMin= 8 ErrMin= 6.12D-06 ErrMax= 6.12D-06 EMaxC= 1.00D-01 BMatC= 2.94D-08 BMatP= 2.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.428D-03-0.965D-02-0.102D-01 0.380D-01 0.578D-01 0.146D+00 Coeff-Com: 0.290D+00 0.488D+00 Coeff: 0.428D-03-0.965D-02-0.102D-01 0.380D-01 0.578D-01 0.146D+00 Coeff: 0.290D+00 0.488D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=3.07D-05 DE=-2.20D-07 OVMax= 7.01D-05 Cycle 9 Pass 1 IDiag 1: E= -1682.73257737600 Delta-E= -0.000000021859 Rises=F Damp=F DIIS: error= 3.02D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.73257737600 IErMin= 9 ErrMin= 3.02D-06 ErrMax= 3.02D-06 EMaxC= 1.00D-01 BMatC= 7.30D-09 BMatP= 2.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.340D-03-0.491D-02-0.307D-02-0.112D-02-0.249D-02 0.153D-01 Coeff-Com: 0.114D+00 0.377D+00 0.506D+00 Coeff: 0.340D-03-0.491D-02-0.307D-02-0.112D-02-0.249D-02 0.153D-01 Coeff: 0.114D+00 0.377D+00 0.506D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=8.63D-07 MaxDP=1.26D-05 DE=-2.19D-08 OVMax= 4.38D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.73257738333 Delta-E= -0.000000007324 Rises=F Damp=F DIIS: error= 8.56D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.73257738333 IErMin=10 ErrMin= 8.56D-07 ErrMax= 8.56D-07 EMaxC= 1.00D-01 BMatC= 4.53D-10 BMatP= 7.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-03-0.101D-02-0.449D-04-0.604D-02-0.102D-01-0.138D-01 Coeff-Com: 0.724D-02 0.128D+00 0.266D+00 0.630D+00 Coeff: 0.104D-03-0.101D-02-0.449D-04-0.604D-02-0.102D-01-0.138D-01 Coeff: 0.724D-02 0.128D+00 0.266D+00 0.630D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=3.25D-07 MaxDP=4.92D-06 DE=-7.32D-09 OVMax= 1.92D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.73257738374 Delta-E= -0.000000000415 Rises=F Damp=F DIIS: error= 7.05D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.73257738374 IErMin=11 ErrMin= 7.05D-07 ErrMax= 7.05D-07 EMaxC= 1.00D-01 BMatC= 2.28D-10 BMatP= 4.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.420D-04-0.232D-03 0.251D-03-0.390D-02-0.643D-02-0.102D-01 Coeff-Com: -0.633D-02 0.464D-01 0.129D+00 0.477D+00 0.374D+00 Coeff: 0.420D-04-0.232D-03 0.251D-03-0.390D-02-0.643D-02-0.102D-01 Coeff: -0.633D-02 0.464D-01 0.129D+00 0.477D+00 0.374D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.58D-07 MaxDP=2.89D-06 DE=-4.15D-10 OVMax= 1.22D-05 Cycle 12 Pass 1 IDiag 1: E= -1682.73257738401 Delta-E= -0.000000000263 Rises=F Damp=F DIIS: error= 2.26D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.73257738401 IErMin=12 ErrMin= 2.26D-07 ErrMax= 2.26D-07 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 2.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.719D-05 0.179D-03 0.190D-03-0.571D-03-0.470D-03-0.273D-02 Coeff-Com: -0.523D-02-0.129D-01 0.774D-02 0.919D-01 0.182D+00 0.740D+00 Coeff: -0.719D-05 0.179D-03 0.190D-03-0.571D-03-0.470D-03-0.273D-02 Coeff: -0.523D-02-0.129D-01 0.774D-02 0.919D-01 0.182D+00 0.740D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=6.03D-08 MaxDP=8.31D-07 DE=-2.63D-10 OVMax= 2.96D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.73257738405 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 5.23D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.73257738405 IErMin=13 ErrMin= 5.23D-08 ErrMax= 5.23D-08 EMaxC= 1.00D-01 BMatC= 1.56D-12 BMatP= 1.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.752D-05 0.122D-03 0.985D-04-0.107D-03 0.115D-03-0.880D-03 Coeff-Com: -0.254D-02-0.102D-01-0.633D-02 0.166D-01 0.627D-01 0.390D+00 Coeff-Com: 0.550D+00 Coeff: -0.752D-05 0.122D-03 0.985D-04-0.107D-03 0.115D-03-0.880D-03 Coeff: -0.254D-02-0.102D-01-0.633D-02 0.166D-01 0.627D-01 0.390D+00 Coeff: 0.550D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=1.73D-08 MaxDP=3.58D-07 DE=-3.96D-11 OVMax= 1.16D-06 Cycle 14 Pass 1 IDiag 1: E= -1682.73257738404 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 3.35D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1682.73257738405 IErMin=14 ErrMin= 3.35D-08 ErrMax= 3.35D-08 EMaxC= 1.00D-01 BMatC= 5.88D-13 BMatP= 1.56D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.421D-05 0.555D-04 0.317D-04 0.805D-04 0.219D-03-0.823D-04 Coeff-Com: -0.878D-03-0.527D-02-0.681D-02-0.585D-02 0.158D-01 0.158D+00 Coeff-Com: 0.390D+00 0.454D+00 Coeff: -0.421D-05 0.555D-04 0.317D-04 0.805D-04 0.219D-03-0.823D-04 Coeff: -0.878D-03-0.527D-02-0.681D-02-0.585D-02 0.158D-01 0.158D+00 Coeff: 0.390D+00 0.454D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=9.11D-09 MaxDP=1.54D-07 DE= 2.27D-12 OVMax= 6.02D-07 SCF Done: E(RB+HF-LYP) = -1682.73257738 A.U. after 14 cycles Convg = 0.9107D-08 -V/T = 2.4862 S**2 = 0.0000 KE= 1.132250832372D+03 PE=-8.310789156569D+03 EE= 3.395335598231D+03 Leave Link 502 at Wed Apr 9 13:11:26 2008, MaxMem= 1258291200 cpu: 140.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2733 LenP2D= 11499. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 13:11:34 2008, MaxMem= 1258291200 cpu: 22.8 (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 13:11:35 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Apr 9 13:12:16 2008, MaxMem= 1258291200 cpu: 104.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-8.41496656D-03 1.11886945D-01 2.90404149D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.001297899 -0.000425470 0.002333401 2 29 -0.004070426 -0.002685872 0.001733676 3 29 0.000344787 0.001117601 -0.000584544 4 29 0.002091070 -0.005058170 -0.001135184 5 29 -0.006065769 0.006302859 -0.008150370 6 29 0.005340685 -0.004517073 -0.003759901 7 29 0.003602124 0.006321047 0.003438833 8 29 -0.006398946 -0.001058527 0.003446805 9 6 0.009891445 -0.016291592 0.005329201 10 8 -0.006032869 0.016295196 -0.002651915 ------------------------------------------------------------------- Cartesian Forces: Max 0.016295196 RMS 0.006034314 Leave Link 716 at Wed Apr 9 13:12:16 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 10 9 11 12 Trust test= 1.31D+00 RLast= 2.60D-01 DXMaxT set to 7.07D-01 Eigenvalues --- -0.01179 0.01024 0.03735 0.05766 0.06762 Eigenvalues --- 0.09583 0.09782 0.09978 0.10718 0.11134 Eigenvalues --- 0.14927 0.15623 0.17663 0.19876 0.19940 Eigenvalues --- 0.19993 0.21322 0.23792 0.24092 0.27315 Eigenvalues --- 0.32145 0.33982 0.40331 1.77401 RFO step: Lambda=-2.02380407D-02. Quartic linear search produced a step of 0.55068. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.509 TrRot= 0.000191 -0.005503 0.013263 -1.153405 -0.006384 1.152955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.21618 0.00130 -0.00111 -0.01444 -0.02120 2.19498 Y1 1.99171 -0.00043 -0.01761 0.02969 0.02081 2.01251 Z1 2.52483 0.00233 0.01487 0.07042 0.09251 2.61734 X2 1.90149 -0.00407 0.03524 -0.11595 -0.07507 1.82642 Y2 1.16298 -0.00269 -0.03527 -0.14783 -0.20070 0.96228 Z2 -2.01123 0.00173 -0.00628 0.08423 0.09026 -1.92096 X3 -2.19934 0.00034 0.02768 -0.00843 0.03125 -2.16808 Y3 2.09873 0.00112 -0.00627 -0.00595 -0.04126 2.05747 Z3 -4.03320 -0.00058 0.00898 -0.16879 -0.16428 -4.19747 X4 -1.99070 0.00209 -0.02500 0.03170 0.00648 -1.98422 Y4 1.85619 -0.00506 0.00870 -0.07664 -0.06979 1.78641 Z4 0.61192 -0.00114 0.01445 -0.14535 -0.13323 0.47870 X5 1.39993 -0.00607 -0.03226 -0.03296 -0.07294 1.32699 Y5 -2.64127 0.00630 0.00323 0.10540 0.11782 -2.52345 Z5 2.61582 -0.00815 -0.00612 -0.00072 0.02461 2.64043 X6 2.58224 0.00534 0.02307 0.12401 0.15004 2.73229 Y6 -3.34447 -0.00452 -0.04118 -0.10075 -0.15845 -3.50292 Z6 -1.80188 -0.00376 -0.00483 0.11559 0.15146 -1.65041 X7 -1.83751 0.00360 -0.00821 0.12874 0.12503 -1.71248 Y7 -2.27637 0.00632 0.00950 0.10019 0.09304 -2.18333 Z7 -2.26742 0.00344 -0.00259 0.22423 0.24313 -2.02429 X8 -3.19028 -0.00640 -0.06391 -0.12553 -0.19627 -3.38655 Y8 -2.32786 -0.00106 0.00913 0.05525 0.07393 -2.25393 Z8 2.09781 0.00345 0.02721 0.19197 0.23685 2.33466 X9 2.00454 0.00989 0.01084 0.11014 0.10871 2.11326 Y9 -5.87197 -0.01629 0.04576 -0.00841 0.05308 -5.81890 Z9 4.07868 0.00533 0.01036 -0.30886 -0.24576 3.83292 X10 2.44492 -0.00603 0.03366 -0.07557 -0.05602 2.38890 Y10 -8.02018 0.01630 0.02399 0.06990 0.11152 -7.90866 Z10 4.48490 -0.00265 -0.05604 -0.30517 -0.29556 4.18934 Item Value Threshold Converged? Maximum Force 0.016295 0.000450 NO RMS Force 0.006034 0.000300 NO Maximum Displacement 0.295556 0.001800 NO RMS Displacement 0.137556 0.001200 NO Predicted change in Energy=-1.177729D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 13:12:16 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 1.161533 1.064975 1.385036 2 29 0 0.966501 0.509216 -1.016531 3 29 0 -1.147301 1.088768 -2.221208 4 29 0 -1.050005 0.945325 0.253315 5 29 0 0.702213 -1.335352 1.397255 6 29 0 1.445864 -1.853665 -0.873360 7 29 0 -0.906205 -1.155369 -1.071207 8 29 0 -1.792087 -1.192730 1.235449 9 6 0 1.118287 -3.079229 2.028292 10 8 0 1.264151 -4.185083 2.216905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.472737 0.000000 3 Cu 4.282088 2.501057 0.000000 4 Cu 2.487168 2.422601 2.480586 0.000000 5 Cu 2.443910 3.049367 4.731842 3.095214 0.000000 6 Cu 3.701305 2.415263 4.147181 3.915751 2.444864 7 Cu 3.903665 2.506164 2.533136 2.487560 2.951729 8 Cu 3.720683 3.946877 4.191593 2.467093 2.503609 9 C 4.194052 4.708600 6.368934 4.903984 1.900639 10 O 5.316545 5.707902 7.302428 5.960880 3.018041 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.461501 0.000000 8 Cu 3.920235 2.471203 0.000000 9 C 3.166843 4.172133 3.557774 0.000000 10 O 3.875341 4.970040 4.388397 1.131267 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): 0.3816948 0.2444896 0.2421532 Leave Link 202 at Wed Apr 9 13:12:17 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2111.5818853185 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 13:12:17 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2738 LenP2D= 11514. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 615 NPtTot= 106390 NUsed= 110736 NTot= 110768 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 13:12:21 2008, MaxMem= 1258291200 cpu: 9.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 13:12:21 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -1511.43666651644 Leave Link 401 at Wed Apr 9 13:12:24 2008, MaxMem= 1258291200 cpu: 8.2 (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. 110735 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252031858. IEnd= 1081894 IEndB= 1081894 NGot=1258291200 MDV=1012632313 LenX=1012632313 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1682.72031407847 DIIS: error= 4.97D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.72031407847 IErMin= 1 ErrMin= 4.97D-03 ErrMax= 4.97D-03 EMaxC= 1.00D-01 BMatC= 7.89D-03 BMatP= 7.89D-03 IDIUse=3 WtCom= 9.50D-01 WtEn= 4.97D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.253 Goal= None Shift= 0.000 GapD= 0.253 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.30D-03 MaxDP=3.96D-02 OVMax= 3.28D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.73249065674 Delta-E= -0.012176578265 Rises=F Damp=F DIIS: error= 1.64D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.73249065674 IErMin= 2 ErrMin= 1.64D-03 ErrMax= 1.64D-03 EMaxC= 1.00D-01 BMatC= 1.40D-03 BMatP= 7.89D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.64D-02 Coeff-Com: 0.183D+00 0.817D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.180D+00 0.820D+00 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.45D-04 MaxDP=1.92D-02 DE=-1.22D-02 OVMax= 2.08D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.73025423718 Delta-E= 0.002236419561 Rises=F Damp=F DIIS: error= 3.53D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.73249065674 IErMin= 2 ErrMin= 1.64D-03 ErrMax= 3.53D-03 EMaxC= 1.00D-01 BMatC= 4.75D-03 BMatP= 1.40D-03 IDIUse=3 WtCom= 1.44D-01 WtEn= 8.56D-01 Coeff-Com: -0.156D-02 0.654D+00 0.347D+00 Coeff-En: 0.000D+00 0.697D+00 0.303D+00 Coeff: -0.225D-03 0.691D+00 0.309D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=3.38D-04 MaxDP=1.06D-02 DE= 2.24D-03 OVMax= 1.09D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.73357595576 Delta-E= -0.003321718581 Rises=F Damp=F DIIS: error= 8.03D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.73357595576 IErMin= 4 ErrMin= 8.03D-04 ErrMax= 8.03D-04 EMaxC= 1.00D-01 BMatC= 1.31D-04 BMatP= 1.40D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.03D-03 Coeff-Com: -0.161D-01 0.367D+00 0.194D+00 0.455D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.160D-01 0.364D+00 0.193D+00 0.459D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.44D-04 MaxDP=2.50D-03 DE=-3.32D-03 OVMax= 6.55D-03 Cycle 5 Pass 1 IDiag 1: E= -1682.73370754220 Delta-E= -0.000131586444 Rises=F Damp=F DIIS: error= 2.64D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.73370754220 IErMin= 5 ErrMin= 2.64D-04 ErrMax= 2.64D-04 EMaxC= 1.00D-01 BMatC= 4.53D-05 BMatP= 1.31D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.64D-03 Coeff-Com: -0.109D-01 0.182D+00 0.102D+00 0.355D+00 0.372D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.175D+00 0.825D+00 Coeff: -0.108D-01 0.182D+00 0.101D+00 0.354D+00 0.373D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=5.92D-05 MaxDP=1.02D-03 DE=-1.32D-04 OVMax= 2.36D-03 Cycle 6 Pass 1 IDiag 1: E= -1682.73374780313 Delta-E= -0.000040260927 Rises=F Damp=F DIIS: error= 9.03D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.73374780313 IErMin= 6 ErrMin= 9.03D-05 ErrMax= 9.03D-05 EMaxC= 1.00D-01 BMatC= 2.44D-06 BMatP= 4.53D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-02 0.211D-01 0.150D-01 0.103D+00 0.211D+00 0.652D+00 Coeff: -0.227D-02 0.211D-01 0.150D-01 0.103D+00 0.211D+00 0.652D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.44D-05 MaxDP=3.81D-04 DE=-4.03D-05 OVMax= 1.06D-03 Cycle 7 Pass 1 IDiag 1: E= -1682.73374973846 Delta-E= -0.000001935332 Rises=F Damp=F DIIS: error= 7.35D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.73374973846 IErMin= 7 ErrMin= 7.35D-05 ErrMax= 7.35D-05 EMaxC= 1.00D-01 BMatC= 1.96D-06 BMatP= 2.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.288D-03-0.134D-01-0.425D-02 0.261D-01 0.120D+00 0.505D+00 Coeff-Com: 0.367D+00 Coeff: -0.288D-03-0.134D-01-0.425D-02 0.261D-01 0.120D+00 0.505D+00 Coeff: 0.367D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=1.69D-04 DE=-1.94D-06 OVMax= 2.43D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.73375114627 Delta-E= -0.000001407803 Rises=F Damp=F DIIS: error= 2.01D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.73375114627 IErMin= 8 ErrMin= 2.01D-05 ErrMax= 2.01D-05 EMaxC= 1.00D-01 BMatC= 7.93D-08 BMatP= 1.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-03-0.107D-01-0.451D-02-0.362D-02 0.418D-01 0.206D+00 Coeff-Com: 0.204D+00 0.567D+00 Coeff: 0.205D-03-0.107D-01-0.451D-02-0.362D-02 0.418D-01 0.206D+00 Coeff: 0.204D+00 0.567D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=4.33D-06 MaxDP=7.85D-05 DE=-1.41D-06 OVMax= 2.54D-04 Cycle 9 Pass 1 IDiag 1: E= -1682.73375124265 Delta-E= -0.000000096388 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.73375124265 IErMin= 9 ErrMin= 1.16D-05 ErrMax= 1.16D-05 EMaxC= 1.00D-01 BMatC= 2.26D-08 BMatP= 7.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-03-0.483D-02-0.262D-02-0.776D-02 0.194D-02 0.412D-01 Coeff-Com: 0.472D-01 0.380D+00 0.544D+00 Coeff: 0.222D-03-0.483D-02-0.262D-02-0.776D-02 0.194D-02 0.412D-01 Coeff: 0.472D-01 0.380D+00 0.544D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=2.49D-05 DE=-9.64D-08 OVMax= 1.05D-04 Cycle 10 Pass 1 IDiag 1: E= -1682.73375127995 Delta-E= -0.000000037294 Rises=F Damp=F DIIS: error= 1.76D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.73375127995 IErMin=10 ErrMin= 1.76D-06 ErrMax= 1.76D-06 EMaxC= 1.00D-01 BMatC= 2.52D-09 BMatP= 2.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.756D-04-0.969D-03-0.847D-03-0.379D-02-0.542D-02-0.673D-02 Coeff-Com: -0.467D-03 0.131D+00 0.325D+00 0.563D+00 Coeff: 0.756D-04-0.969D-03-0.847D-03-0.379D-02-0.542D-02-0.673D-02 Coeff: -0.467D-03 0.131D+00 0.325D+00 0.563D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=6.66D-07 MaxDP=1.09D-05 DE=-3.73D-08 OVMax= 3.63D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.73375128269 Delta-E= -0.000000002746 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.73375128269 IErMin=11 ErrMin= 1.43D-06 ErrMax= 1.43D-06 EMaxC= 1.00D-01 BMatC= 9.75D-10 BMatP= 2.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-04 0.115D-03-0.158D-03-0.157D-02-0.456D-02-0.131D-01 Coeff-Com: -0.686D-02 0.321D-01 0.155D+00 0.422D+00 0.416D+00 Coeff: 0.203D-04 0.115D-03-0.158D-03-0.157D-02-0.456D-02-0.131D-01 Coeff: -0.686D-02 0.321D-01 0.155D+00 0.422D+00 0.416D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.69D-07 MaxDP=5.04D-06 DE=-2.75D-09 OVMax= 1.45D-05 Cycle 12 Pass 1 IDiag 1: E= -1682.73375128344 Delta-E= -0.000000000746 Rises=F Damp=F DIIS: error= 3.64D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.73375128344 IErMin=12 ErrMin= 3.64D-07 ErrMax= 3.64D-07 EMaxC= 1.00D-01 BMatC= 8.58D-11 BMatP= 9.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-06 0.200D-03 0.813D-04-0.763D-04-0.136D-02-0.522D-02 Coeff-Com: -0.203D-02-0.115D-01 0.226D-01 0.145D+00 0.244D+00 0.609D+00 Coeff: -0.168D-06 0.200D-03 0.813D-04-0.763D-04-0.136D-02-0.522D-02 Coeff: -0.203D-02-0.115D-01 0.226D-01 0.145D+00 0.244D+00 0.609D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=2.03D-06 DE=-7.46D-10 OVMax= 7.89D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.73375128356 Delta-E= -0.000000000121 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.73375128356 IErMin=13 ErrMin= 1.34D-07 ErrMax= 1.34D-07 EMaxC= 1.00D-01 BMatC= 5.11D-12 BMatP= 8.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.317D-05 0.998D-04 0.603D-04 0.136D-03-0.221D-03-0.134D-02 Coeff-Com: -0.183D-03-0.899D-02-0.569D-02 0.276D-01 0.646D-01 0.289D+00 Coeff-Com: 0.635D+00 Coeff: -0.317D-05 0.998D-04 0.603D-04 0.136D-03-0.221D-03-0.134D-02 Coeff: -0.183D-03-0.899D-02-0.569D-02 0.276D-01 0.646D-01 0.289D+00 Coeff: 0.635D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=3.92D-08 MaxDP=6.08D-07 DE=-1.21D-10 OVMax= 2.28D-06 Cycle 14 Pass 1 IDiag 1: E= -1682.73375128357 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 6.56D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.73375128357 IErMin=14 ErrMin= 6.56D-08 ErrMax= 6.56D-08 EMaxC= 1.00D-01 BMatC= 1.86D-12 BMatP= 5.11D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.215D-05 0.503D-04 0.338D-04 0.992D-04-0.306D-04-0.495D-03 Coeff-Com: -0.523D-04-0.491D-02-0.539D-02 0.492D-02 0.218D-01 0.141D+00 Coeff-Com: 0.436D+00 0.408D+00 Coeff: -0.215D-05 0.503D-04 0.338D-04 0.992D-04-0.306D-04-0.495D-03 Coeff: -0.523D-04-0.491D-02-0.539D-02 0.492D-02 0.218D-01 0.141D+00 Coeff: 0.436D+00 0.408D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=3.53D-07 DE=-1.36D-11 OVMax= 7.54D-07 Cycle 15 Pass 1 IDiag 1: E= -1682.73375128357 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 2.35D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1682.73375128357 IErMin=15 ErrMin= 2.35D-08 ErrMax= 2.35D-08 EMaxC= 1.00D-01 BMatC= 4.48D-13 BMatP= 1.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.803D-06 0.911D-05 0.934D-05 0.401D-04 0.685D-04 0.837D-04 Coeff-Com: 0.457D-04-0.132D-02-0.316D-02-0.568D-02-0.224D-02 0.235D-01 Coeff-Com: 0.157D+00 0.321D+00 0.510D+00 Coeff: -0.803D-06 0.911D-05 0.934D-05 0.401D-04 0.685D-04 0.837D-04 Coeff: 0.457D-04-0.132D-02-0.316D-02-0.568D-02-0.224D-02 0.235D-01 Coeff: 0.157D+00 0.321D+00 0.510D+00 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=7.09D-09 MaxDP=1.15D-07 DE= 3.64D-12 OVMax= 3.03D-07 SCF Done: E(RB+HF-LYP) = -1682.73375128 A.U. after 15 cycles Convg = 0.7085D-08 -V/T = 2.4860 S**2 = 0.0000 KE= 1.132418918413D+03 PE=-8.333291428759D+03 EE= 3.406556873744D+03 Leave Link 502 at Wed Apr 9 13:13:18 2008, MaxMem= 1258291200 cpu: 137.9 (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= 2738 LenP2D= 11514. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 13:13:27 2008, MaxMem= 1258291200 cpu: 22.7 (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 13:13:27 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Apr 9 13:14:07 2008, MaxMem= 1258291200 cpu: 106.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 3.59921103D-02-3.31681880D-02 9.48022514D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000259812 0.002471317 0.000601264 2 29 0.002927477 0.000503252 0.000288556 3 29 0.001353395 0.000031997 0.002197610 4 29 -0.001135109 -0.000845112 0.004774950 5 29 -0.007555776 0.005629192 -0.009849197 6 29 0.003273699 -0.004176185 -0.006186364 7 29 0.000953891 -0.001997404 0.002457723 8 29 -0.001730635 -0.000032960 0.000278609 9 6 -0.009861341 0.085452987 -0.008988947 10 8 0.011514587 -0.087037084 0.014425796 ------------------------------------------------------------------- Cartesian Forces: Max 0.087037084 RMS 0.022883428 Leave Link 716 at Wed Apr 9 13:14:08 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 13 Trust test= 9.97D-02 RLast= 7.53D-01 DXMaxT set to 3.54D-01 Eigenvalues --- -0.01176 0.01015 0.03711 0.05763 0.06757 Eigenvalues --- 0.09569 0.09772 0.09956 0.10666 0.11016 Eigenvalues --- 0.14843 0.15622 0.17641 0.19618 0.19863 Eigenvalues --- 0.19943 0.21319 0.23777 0.24085 0.27320 Eigenvalues --- 0.32166 0.34000 0.40341 1.77499 RFO step: Lambda=-1.21434111D-02. Quartic linear search produced a step of -0.42051. Maximum step size ( 0.354) exceeded in Quadratic search. -- Step size scaled by 0.083 TrRot= -0.000456 0.002411 -0.006835 -1.197411 0.003435 1.197357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.19498 0.00026 0.00892 0.00529 0.01704 2.21202 Y1 2.01251 0.00247 -0.00875 -0.02194 -0.03653 1.97598 Z1 2.61734 0.00060 -0.03890 -0.03820 -0.08038 2.53696 X2 1.82642 0.00293 0.03157 0.05190 0.08057 1.90699 Y2 0.96228 0.00050 0.08440 0.06387 0.15695 1.11923 Z2 -1.92096 0.00029 -0.03796 -0.03731 -0.08093 -2.00189 X3 -2.16808 0.00135 -0.01314 0.01023 -0.00830 -2.17639 Y3 2.05747 0.00003 0.01735 0.00666 0.03943 2.09691 Z3 -4.19747 0.00220 0.06908 0.09284 0.16448 -4.03299 X4 -1.98422 -0.00114 -0.00272 -0.00938 -0.01170 -1.99592 Y4 1.78641 -0.00085 0.02935 0.02579 0.05569 1.84210 Z4 0.47870 0.00477 0.05602 0.07566 0.13323 0.61193 X5 1.32699 -0.00756 0.03067 0.00656 0.03991 1.36690 Y5 -2.52345 0.00563 -0.04954 -0.04700 -0.10256 -2.62601 Z5 2.64043 -0.00985 -0.01035 -0.01309 -0.04038 2.60005 X6 2.73229 0.00327 -0.06309 -0.06216 -0.12814 2.60414 Y6 -3.50292 -0.00418 0.06663 0.04427 0.11890 -3.38402 Z6 -1.65041 -0.00619 -0.06369 -0.07024 -0.15487 -1.80528 X7 -1.71248 0.00095 -0.05258 -0.05862 -0.11458 -1.82706 Y7 -2.18333 -0.00200 -0.03912 -0.03624 -0.06570 -2.24903 Z7 -2.02429 0.00246 -0.10224 -0.10751 -0.22151 -2.24580 X8 -3.38655 -0.00173 0.08254 0.05093 0.13556 -3.25099 Y8 -2.25393 -0.00003 -0.03109 -0.02655 -0.06188 -2.31581 Z8 2.33466 0.00028 -0.09960 -0.09936 -0.20912 2.12554 X9 2.11326 -0.00986 -0.04571 -0.04003 -0.08139 2.03186 Y9 -5.81890 0.08545 -0.02232 0.00990 -0.02318 -5.84208 Z9 3.83292 -0.00899 0.10335 0.15997 0.23526 4.06818 X10 2.38890 0.01151 0.02356 0.04276 0.07103 2.45993 Y10 -7.90866 -0.08704 -0.04690 -0.02223 -0.08113 -7.98979 Z10 4.18934 0.01443 0.12428 0.16538 0.25421 4.44355 Item Value Threshold Converged? Maximum Force 0.087037 0.000450 NO RMS Force 0.022883 0.000300 NO Maximum Displacement 0.254206 0.001800 NO RMS Displacement 0.120405 0.001200 NO Predicted change in Energy=-1.030896D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 13:14:08 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 1.170552 1.045644 1.342501 2 29 0 1.009137 0.592273 -1.059357 3 29 0 -1.151694 1.109635 -2.134166 4 29 0 -1.056194 0.974796 0.323820 5 29 0 0.723332 -1.389625 1.375886 6 29 0 1.378054 -1.790746 -0.955314 7 29 0 -0.966839 -1.190135 -1.188424 8 29 0 -1.720351 -1.225475 1.124789 9 6 0 1.075216 -3.091497 2.152786 10 8 0 1.301738 -4.228015 2.351425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.449596 0.000000 3 Cu 4.181404 2.468212 0.000000 4 Cu 2.449720 2.514973 2.463533 0.000000 5 Cu 2.476218 3.152778 4.699201 3.140707 0.000000 6 Cu 3.656245 2.413649 4.025112 3.899996 2.454395 7 Cu 3.996590 2.664228 2.493500 2.642308 3.077688 8 Cu 3.682758 3.940153 4.049309 2.433897 2.462028 9 C 4.216822 4.887984 6.402078 4.941939 1.903619 10 O 5.370904 5.912209 7.391236 6.061375 3.056581 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.431789 0.000000 8 Cu 3.774451 2.433102 0.000000 9 C 3.382891 4.353028 3.514828 0.000000 10 O 4.108604 5.187070 4.433160 1.175773 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): 0.3818106 0.2434389 0.2403715 Leave Link 202 at Wed Apr 9 13:14:08 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2101.9213777312 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 13:14:09 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2733 LenP2D= 11505. 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= 614 NPtTot= 106390 NUsed= 110729 NTot= 110761 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 13:14:12 2008, MaxMem= 1258291200 cpu: 10.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 13:14:13 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -1508.32124115415 Leave Link 401 at Wed Apr 9 13:14:16 2008, MaxMem= 1258291200 cpu: 8.2 (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. 110728 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252031851. IEnd= 1081887 IEndB= 1081887 NGot=1258291200 MDV=1012632320 LenX=1012632320 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1682.72348478574 DIIS: error= 4.53D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.72348478574 IErMin= 1 ErrMin= 4.53D-03 ErrMax= 4.53D-03 EMaxC= 1.00D-01 BMatC= 6.24D-03 BMatP= 6.24D-03 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.53D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.275 Goal= None Shift= 0.000 GapD= 0.275 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.97D-03 MaxDP=3.54D-02 OVMax= 2.78D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.73342901775 Delta-E= -0.009944232012 Rises=F Damp=F DIIS: error= 1.77D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.73342901775 IErMin= 2 ErrMin= 1.77D-03 ErrMax= 1.77D-03 EMaxC= 1.00D-01 BMatC= 1.04D-03 BMatP= 6.24D-03 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.77D-02 Coeff-Com: 0.173D+00 0.827D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.170D+00 0.830D+00 Gap= 0.093 Goal= None Shift= 0.000 RMSDP=4.64D-04 MaxDP=2.23D-02 DE=-9.94D-03 OVMax= 2.06D-02 Cycle 3 Pass 1 IDiag 1: E= -1682.73118621799 Delta-E= 0.002242799760 Rises=F Damp=F DIIS: error= 2.96D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.73342901775 IErMin= 2 ErrMin= 1.77D-03 ErrMax= 2.96D-03 EMaxC= 1.00D-01 BMatC= 4.10D-03 BMatP= 1.04D-03 IDIUse=3 WtCom= 1.55D-01 WtEn= 8.45D-01 Coeff-Com: -0.673D-02 0.674D+00 0.333D+00 Coeff-En: 0.000D+00 0.724D+00 0.276D+00 Coeff: -0.104D-02 0.717D+00 0.284D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.82D-04 MaxDP=1.20D-02 DE= 2.24D-03 OVMax= 1.11D-02 Cycle 4 Pass 1 IDiag 1: E= -1682.73425188280 Delta-E= -0.003065664805 Rises=F Damp=F DIIS: error= 5.03D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.73425188280 IErMin= 4 ErrMin= 5.03D-04 ErrMax= 5.03D-04 EMaxC= 1.00D-01 BMatC= 1.23D-04 BMatP= 1.04D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.03D-03 Coeff-Com: -0.163D-01 0.411D+00 0.172D+00 0.433D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.162D-01 0.409D+00 0.171D+00 0.436D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.03D-04 MaxDP=3.13D-03 DE=-3.07D-03 OVMax= 5.27D-03 Cycle 5 Pass 1 IDiag 1: E= -1682.73434339512 Delta-E= -0.000091512323 Rises=F Damp=F DIIS: error= 3.28D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.73434339512 IErMin= 5 ErrMin= 3.28D-04 ErrMax= 3.28D-04 EMaxC= 1.00D-01 BMatC= 4.10D-05 BMatP= 1.23D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.28D-03 Coeff-Com: -0.109D-01 0.172D+00 0.698D-01 0.356D+00 0.413D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.233D+00 0.767D+00 Coeff: -0.108D-01 0.172D+00 0.696D-01 0.356D+00 0.414D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.71D-05 MaxDP=9.12D-04 DE=-9.15D-05 OVMax= 1.68D-03 Cycle 6 Pass 1 IDiag 1: E= -1682.73437733757 Delta-E= -0.000033942446 Rises=F Damp=F DIIS: error= 7.55D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.73437733757 IErMin= 6 ErrMin= 7.55D-05 ErrMax= 7.55D-05 EMaxC= 1.00D-01 BMatC= 2.19D-06 BMatP= 4.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D-02 0.264D-01 0.980D-02 0.133D+00 0.237D+00 0.596D+00 Coeff: -0.273D-02 0.264D-01 0.980D-02 0.133D+00 0.237D+00 0.596D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.09D-05 MaxDP=3.10D-04 DE=-3.39D-05 OVMax= 9.91D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.73437926040 Delta-E= -0.000001922836 Rises=F Damp=F DIIS: error= 5.07D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.73437926040 IErMin= 7 ErrMin= 5.07D-05 ErrMax= 5.07D-05 EMaxC= 1.00D-01 BMatC= 1.57D-06 BMatP= 2.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-03-0.145D-01-0.703D-02 0.366D-01 0.118D+00 0.476D+00 Coeff-Com: 0.392D+00 Coeff: -0.244D-03-0.145D-01-0.703D-02 0.366D-01 0.118D+00 0.476D+00 Coeff: 0.392D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=8.68D-06 MaxDP=1.43D-04 DE=-1.92D-06 OVMax= 2.53D-04 Cycle 8 Pass 1 IDiag 1: E= -1682.73438035058 Delta-E= -0.000001090178 Rises=F Damp=F DIIS: error= 2.06D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.73438035058 IErMin= 8 ErrMin= 2.06D-05 ErrMax= 2.06D-05 EMaxC= 1.00D-01 BMatC= 6.77D-08 BMatP= 1.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-03-0.111D-01-0.536D-02 0.783D-03 0.370D-01 0.209D+00 Coeff-Com: 0.215D+00 0.554D+00 Coeff: 0.212D-03-0.111D-01-0.536D-02 0.783D-03 0.370D-01 0.209D+00 Coeff: 0.215D+00 0.554D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.83D-06 MaxDP=5.40D-05 DE=-1.09D-06 OVMax= 2.85D-04 Cycle 9 Pass 1 IDiag 1: E= -1682.73438042868 Delta-E= -0.000000078100 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.73438042868 IErMin= 9 ErrMin= 1.25D-05 ErrMax= 1.25D-05 EMaxC= 1.00D-01 BMatC= 2.64D-08 BMatP= 6.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.240D-03-0.468D-02-0.254D-02-0.896D-02-0.518D-02 0.355D-01 Coeff-Com: 0.334D-01 0.403D+00 0.550D+00 Coeff: 0.240D-03-0.468D-02-0.254D-02-0.896D-02-0.518D-02 0.355D-01 Coeff: 0.334D-01 0.403D+00 0.550D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.05D-06 MaxDP=2.39D-05 DE=-7.81D-08 OVMax= 1.13D-04 Cycle 10 Pass 1 IDiag 1: E= -1682.73438047290 Delta-E= -0.000000044213 Rises=F Damp=F DIIS: error= 1.89D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.73438047290 IErMin=10 ErrMin= 1.89D-06 ErrMax= 1.89D-06 EMaxC= 1.00D-01 BMatC= 1.40D-09 BMatP= 2.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.860D-04-0.106D-02-0.702D-03-0.471D-02-0.682D-02-0.443D-02 Coeff-Com: -0.197D-02 0.145D+00 0.286D+00 0.589D+00 Coeff: 0.860D-04-0.106D-02-0.702D-03-0.471D-02-0.682D-02-0.443D-02 Coeff: -0.197D-02 0.145D+00 0.286D+00 0.589D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=5.15D-07 MaxDP=9.03D-06 DE=-4.42D-08 OVMax= 3.57D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.73438047448 Delta-E= -0.000000001582 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.73438047448 IErMin=11 ErrMin= 1.07D-06 ErrMax= 1.07D-06 EMaxC= 1.00D-01 BMatC= 7.84D-10 BMatP= 1.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D-04 0.127D-03 0.160D-04-0.170D-02-0.385D-02-0.105D-01 Coeff-Com: -0.668D-02 0.227D-01 0.104D+00 0.451D+00 0.445D+00 Coeff: 0.204D-04 0.127D-03 0.160D-04-0.170D-02-0.385D-02-0.105D-01 Coeff: -0.668D-02 0.227D-01 0.104D+00 0.451D+00 0.445D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=2.26D-07 MaxDP=4.76D-06 DE=-1.58D-09 OVMax= 1.05D-05 Cycle 12 Pass 1 IDiag 1: E= -1682.73438047508 Delta-E= -0.000000000599 Rises=F Damp=F DIIS: error= 3.77D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.73438047508 IErMin=12 ErrMin= 3.77D-07 ErrMax= 3.77D-07 EMaxC= 1.00D-01 BMatC= 9.12D-11 BMatP= 7.84D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-05 0.252D-03 0.152D-03-0.292D-03-0.123D-02-0.615D-02 Coeff-Com: -0.340D-02-0.119D-01 0.185D-01 0.211D+00 0.289D+00 0.504D+00 Coeff: -0.147D-05 0.252D-03 0.152D-03-0.292D-03-0.123D-02-0.615D-02 Coeff: -0.340D-02-0.119D-01 0.185D-01 0.211D+00 0.289D+00 0.504D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=9.79D-08 MaxDP=1.42D-06 DE=-5.99D-10 OVMax= 5.84D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.73438047517 Delta-E= -0.000000000097 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.73438047517 IErMin=13 ErrMin= 1.47D-07 ErrMax= 1.47D-07 EMaxC= 1.00D-01 BMatC= 1.01D-11 BMatP= 9.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.420D-05 0.123D-03 0.879D-04 0.119D-03-0.459D-04-0.182D-02 Coeff-Com: -0.600D-03-0.108D-01-0.688D-02 0.428D-01 0.776D-01 0.307D+00 Coeff-Com: 0.593D+00 Coeff: -0.420D-05 0.123D-03 0.879D-04 0.119D-03-0.459D-04-0.182D-02 Coeff: -0.600D-03-0.108D-01-0.688D-02 0.428D-01 0.776D-01 0.307D+00 Coeff: 0.593D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=3.92D-08 MaxDP=5.29D-07 DE=-9.69D-11 OVMax= 2.00D-06 Cycle 14 Pass 1 IDiag 1: E= -1682.73438047518 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 4.73D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.73438047518 IErMin=14 ErrMin= 4.73D-08 ErrMax= 4.73D-08 EMaxC= 1.00D-01 BMatC= 1.33D-12 BMatP= 1.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D-05 0.560D-04 0.375D-04 0.838D-04 0.337D-04-0.632D-03 Coeff-Com: -0.164D-03-0.496D-02-0.424D-02 0.108D-01 0.193D-01 0.134D+00 Coeff-Com: 0.358D+00 0.488D+00 Coeff: -0.255D-05 0.560D-04 0.375D-04 0.838D-04 0.337D-04-0.632D-03 Coeff: -0.164D-03-0.496D-02-0.424D-02 0.108D-01 0.193D-01 0.134D+00 Coeff: 0.358D+00 0.488D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=1.64D-08 MaxDP=2.63D-07 DE=-9.09D-12 OVMax= 9.02D-07 Cycle 15 Pass 1 IDiag 1: E= -1682.73438047519 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 3.50D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1682.73438047519 IErMin=15 ErrMin= 3.50D-08 ErrMax= 3.50D-08 EMaxC= 1.00D-01 BMatC= 3.99D-13 BMatP= 1.33D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.666D-06 0.409D-05 0.247D-05 0.405D-04 0.705D-04 0.134D-03 Coeff-Com: 0.942D-04-0.811D-03-0.211D-02-0.751D-02-0.841D-02 0.138D-01 Coeff-Com: 0.876D-01 0.371D+00 0.546D+00 Coeff: -0.666D-06 0.409D-05 0.247D-05 0.405D-04 0.705D-04 0.134D-03 Coeff: 0.942D-04-0.811D-03-0.211D-02-0.751D-02-0.841D-02 0.138D-01 Coeff: 0.876D-01 0.371D+00 0.546D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=8.61D-09 MaxDP=1.16D-07 DE=-5.00D-12 OVMax= 5.08D-07 SCF Done: E(RB+HF-LYP) = -1682.73438048 A.U. after 15 cycles Convg = 0.8610D-08 -V/T = 2.4862 S**2 = 0.0000 KE= 1.132259174845D+03 PE=-8.313731314196D+03 EE= 3.396816381145D+03 Leave Link 502 at Wed Apr 9 13:15:08 2008, MaxMem= 1258291200 cpu: 150.0 (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= 2733 LenP2D= 11505. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 13:15:17 2008, MaxMem= 1258291200 cpu: 23.3 (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 13:15:17 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Apr 9 13:15:57 2008, MaxMem= 1258291200 cpu: 105.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-5.56828868D-03 9.96622648D-02 3.55359561D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.001337284 0.000544943 0.002113721 2 29 -0.003811583 -0.002296151 0.002253213 3 29 0.000080190 0.001578851 -0.000945616 4 29 0.002462331 -0.004777218 -0.000829647 5 29 -0.006375935 0.006011218 -0.008463607 6 29 0.004426893 -0.004459953 -0.003669702 7 29 0.003896512 0.004997643 0.004321601 8 29 -0.005359492 -0.001234974 0.002672655 9 6 0.007166273 -0.008786222 0.003157008 10 8 -0.003822472 0.008421863 -0.000609626 ------------------------------------------------------------------- Cartesian Forces: Max 0.008786222 RMS 0.004421277 Leave Link 716 at Wed Apr 9 13:15:57 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 10 9 11 12 14 Trust test= 6.10D-02 RLast= 6.59D-01 DXMaxT set to 1.77D-01 Maximum step size ( 0.177) exceeded in linear search. -- Step size scaled by 0.575 Quartic linear search produced a step of -0.26805. 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 2.21202 0.00134 -0.00457 0.00000 -0.00457 2.20745 Y1 1.97598 0.00054 0.00979 0.00000 0.00979 1.98577 Z1 2.53696 0.00211 0.02155 0.00000 0.02155 2.55851 X2 1.90699 -0.00381 -0.02160 0.00000 -0.02160 1.88539 Y2 1.11923 -0.00230 -0.04207 0.00000 -0.04207 1.07716 Z2 -2.00189 0.00225 0.02169 0.00000 0.02169 -1.98020 X3 -2.17639 0.00008 0.00223 0.00000 0.00223 -2.17416 Y3 2.09691 0.00158 -0.01057 0.00000 -0.01057 2.08634 Z3 -4.03299 -0.00095 -0.04409 0.00000 -0.04409 -4.07708 X4 -1.99592 0.00246 0.00313 0.00000 0.00313 -1.99278 Y4 1.84210 -0.00478 -0.01493 0.00000 -0.01493 1.82717 Z4 0.61193 -0.00083 -0.03571 0.00000 -0.03571 0.57622 X5 1.36690 -0.00638 -0.01070 0.00000 -0.01070 1.35620 Y5 -2.62601 0.00601 0.02749 0.00000 0.02749 -2.59852 Z5 2.60005 -0.00846 0.01082 0.00000 0.01082 2.61087 X6 2.60414 0.00443 0.03435 0.00000 0.03435 2.63849 Y6 -3.38402 -0.00446 -0.03187 0.00000 -0.03187 -3.41589 Z6 -1.80528 -0.00367 0.04151 0.00000 0.04151 -1.76377 X7 -1.82706 0.00390 0.03071 0.00000 0.03071 -1.79635 Y7 -2.24903 0.00500 0.01761 0.00000 0.01761 -2.23142 Z7 -2.24580 0.00432 0.05938 0.00000 0.05938 -2.18642 X8 -3.25099 -0.00536 -0.03634 0.00000 -0.03634 -3.28733 Y8 -2.31581 -0.00123 0.01659 0.00000 0.01659 -2.29923 Z8 2.12554 0.00267 0.05605 0.00000 0.05605 2.18160 X9 2.03186 0.00717 0.02182 0.00000 0.02182 2.05368 Y9 -5.84208 -0.00879 0.00621 0.00000 0.00621 -5.83587 Z9 4.06818 0.00316 -0.06306 0.00000 -0.06306 4.00511 X10 2.45993 -0.00382 -0.01904 0.00000 -0.01904 2.44089 Y10 -7.98979 0.00842 0.02175 0.00000 0.02175 -7.96804 Z10 4.44355 -0.00061 -0.06814 0.00000 -0.06814 4.37541 Item Value Threshold Converged? Maximum Force 0.008786 0.000450 NO RMS Force 0.004421 0.000300 NO Maximum Displacement 0.068141 0.001800 NO RMS Displacement 0.032275 0.001200 NO Predicted change in Energy=-1.702357D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 13:15:57 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 1.168135 1.050826 1.353903 2 29 0 0.997708 0.570009 -1.047877 3 29 0 -1.150517 1.104042 -2.157498 4 29 0 -1.054535 0.966897 0.304921 5 29 0 0.717671 -1.375077 1.381614 6 29 0 1.396231 -1.807612 -0.933346 7 29 0 -0.950586 -1.180816 -1.157004 8 29 0 -1.739580 -1.216698 1.154452 9 6 0 1.086761 -3.088208 2.119415 10 8 0 1.291663 -4.216507 2.315367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.455357 0.000000 3 Cu 4.208196 2.476150 0.000000 4 Cu 2.459200 2.489836 2.468102 0.000000 5 Cu 2.467527 3.124773 4.707597 3.128070 0.000000 6 Cu 3.667997 2.413508 4.057363 3.903518 2.450831 7 Cu 3.971631 2.621668 2.502306 2.600134 3.043912 8 Cu 3.692729 3.941487 4.086788 2.441121 2.472806 9 C 4.210016 4.839651 6.393149 4.931674 1.901420 10 O 5.355788 5.857350 7.367428 6.034418 3.045502 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.439353 0.000000 8 Cu 3.813318 2.442668 0.000000 9 C 3.324914 4.303934 3.524474 0.000000 10 O 4.045720 5.128397 4.419843 1.163374 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): 0.3819726 0.2432415 0.2414850 Leave Link 202 at Wed Apr 9 13:15:58 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2104.6389599552 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 13:15:58 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2736 LenP2D= 11504. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 615 NPtTot= 106390 NUsed= 110736 NTot= 110768 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 13:16:02 2008, MaxMem= 1258291200 cpu: 10.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 13:16:02 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -1509.22269106297 Leave Link 401 at Wed Apr 9 13:16:05 2008, MaxMem= 1258291200 cpu: 8.2 (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. 110735 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252031858. IEnd= 1081894 IEndB= 1081894 NGot=1258291200 MDV=1012632313 LenX=1012632313 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1682.73483511480 DIIS: error= 1.21D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.73483511480 IErMin= 1 ErrMin= 1.21D-03 ErrMax= 1.21D-03 EMaxC= 1.00D-01 BMatC= 4.28D-04 BMatP= 4.28D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.110 Goal= None Shift= 0.000 GapD= 0.110 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=5.30D-04 MaxDP=9.89D-03 OVMax= 7.82D-03 Cycle 2 Pass 1 IDiag 1: E= -1682.73552428855 Delta-E= -0.000689173742 Rises=F Damp=F DIIS: error= 4.14D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.73552428855 IErMin= 2 ErrMin= 4.14D-04 ErrMax= 4.14D-04 EMaxC= 1.00D-01 BMatC= 7.63D-05 BMatP= 4.28D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.14D-03 Coeff-Com: 0.184D+00 0.816D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.183D+00 0.817D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.25D-04 MaxDP=5.37D-03 DE=-6.89D-04 OVMax= 5.58D-03 Cycle 3 Pass 1 IDiag 1: E= -1682.73537497128 Delta-E= 0.000149317271 Rises=F Damp=F DIIS: error= 6.80D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.73552428855 IErMin= 2 ErrMin= 4.14D-04 ErrMax= 6.80D-04 EMaxC= 1.00D-01 BMatC= 2.88D-04 BMatP= 7.63D-05 IDIUse=3 WtCom= 2.77D-01 WtEn= 7.23D-01 Coeff-Com: -0.164D-02 0.667D+00 0.335D+00 Coeff-En: 0.000D+00 0.714D+00 0.286D+00 Coeff: -0.455D-03 0.701D+00 0.299D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=7.91D-05 MaxDP=3.00D-03 DE= 1.49D-04 OVMax= 2.89D-03 Cycle 4 Pass 1 IDiag 1: E= -1682.73558501246 Delta-E= -0.000210041182 Rises=F Damp=F DIIS: error= 1.71D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.73558501246 IErMin= 4 ErrMin= 1.71D-04 ErrMax= 1.71D-04 EMaxC= 1.00D-01 BMatC= 7.68D-06 BMatP= 7.63D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.71D-03 Coeff-Com: -0.166D-01 0.382D+00 0.189D+00 0.445D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.165D-01 0.381D+00 0.189D+00 0.446D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=3.16D-05 MaxDP=6.35D-04 DE=-2.10D-04 OVMax= 1.61D-03 Cycle 5 Pass 1 IDiag 1: E= -1682.73559185486 Delta-E= -0.000006842406 Rises=F Damp=F DIIS: error= 7.45D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.73559185486 IErMin= 5 ErrMin= 7.45D-05 ErrMax= 7.45D-05 EMaxC= 1.00D-01 BMatC= 2.75D-06 BMatP= 7.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-01 0.179D+00 0.952D-01 0.352D+00 0.385D+00 Coeff: -0.113D-01 0.179D+00 0.952D-01 0.352D+00 0.385D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=1.39D-05 MaxDP=2.14D-04 DE=-6.84D-06 OVMax= 5.64D-04 Cycle 6 Pass 1 IDiag 1: E= -1682.73559437888 Delta-E= -0.000002524018 Rises=F Damp=F DIIS: error= 2.18D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.73559437888 IErMin= 6 ErrMin= 2.18D-05 ErrMax= 2.18D-05 EMaxC= 1.00D-01 BMatC= 1.45D-07 BMatP= 2.75D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-02 0.218D-01 0.158D-01 0.112D+00 0.217D+00 0.636D+00 Coeff: -0.251D-02 0.218D-01 0.158D-01 0.112D+00 0.217D+00 0.636D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=5.76D-06 MaxDP=8.51D-05 DE=-2.52D-06 OVMax= 2.83D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.73559450055 Delta-E= -0.000000121666 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.73559450055 IErMin= 7 ErrMin= 1.63D-05 ErrMax= 1.63D-05 EMaxC= 1.00D-01 BMatC= 1.13D-07 BMatP= 1.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.276D-03-0.149D-01-0.421D-02 0.273D-01 0.117D+00 0.495D+00 Coeff-Com: 0.380D+00 Coeff: -0.276D-03-0.149D-01-0.421D-02 0.273D-01 0.117D+00 0.495D+00 Coeff: 0.380D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=2.42D-06 MaxDP=3.63D-05 DE=-1.22D-07 OVMax= 6.46D-05 Cycle 8 Pass 1 IDiag 1: E= -1682.73559458312 Delta-E= -0.000000082574 Rises=F Damp=F DIIS: error= 5.60D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.73559458312 IErMin= 8 ErrMin= 5.60D-06 ErrMax= 5.60D-06 EMaxC= 1.00D-01 BMatC= 4.68D-09 BMatP= 1.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-03-0.111D-01-0.461D-02-0.334D-02 0.397D-01 0.205D+00 Coeff-Com: 0.206D+00 0.568D+00 Coeff: 0.207D-03-0.111D-01-0.461D-02-0.334D-02 0.397D-01 0.205D+00 Coeff: 0.206D+00 0.568D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=1.64D-05 DE=-8.26D-08 OVMax= 7.65D-05 Cycle 9 Pass 1 IDiag 1: E= -1682.73559458874 Delta-E= -0.000000005622 Rises=F Damp=F DIIS: error= 3.39D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.73559458874 IErMin= 9 ErrMin= 3.39D-06 ErrMax= 3.39D-06 EMaxC= 1.00D-01 BMatC= 1.80D-09 BMatP= 4.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-03-0.482D-02-0.286D-02-0.921D-02-0.192D-02 0.334D-01 Coeff-Com: 0.368D-01 0.408D+00 0.540D+00 Coeff: 0.255D-03-0.482D-02-0.286D-02-0.921D-02-0.192D-02 0.334D-01 Coeff: 0.368D-01 0.408D+00 0.540D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=5.37D-07 MaxDP=6.24D-06 DE=-5.62D-09 OVMax= 3.07D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.73559459187 Delta-E= -0.000000003125 Rises=F Damp=F DIIS: error= 4.44D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.73559459187 IErMin=10 ErrMin= 4.44D-07 ErrMax= 4.44D-07 EMaxC= 1.00D-01 BMatC= 9.61D-11 BMatP= 1.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.729D-04-0.722D-03-0.790D-03-0.395D-02-0.615D-02-0.932D-02 Coeff-Com: -0.318D-02 0.127D+00 0.269D+00 0.629D+00 Coeff: 0.729D-04-0.722D-03-0.790D-03-0.395D-02-0.615D-02-0.932D-02 Coeff: -0.318D-02 0.127D+00 0.269D+00 0.629D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=1.55D-07 MaxDP=2.18D-06 DE=-3.12D-09 OVMax= 1.03D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.73559459199 Delta-E= -0.000000000118 Rises=F Damp=F DIIS: error= 3.24D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.73559459199 IErMin=11 ErrMin= 3.24D-07 ErrMax= 3.24D-07 EMaxC= 1.00D-01 BMatC= 5.03D-11 BMatP= 9.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-04 0.119D-03-0.144D-03-0.158D-02-0.417D-02-0.117D-01 Coeff-Com: -0.600D-02 0.300D-01 0.117D+00 0.466D+00 0.411D+00 Coeff: 0.221D-04 0.119D-03-0.144D-03-0.158D-02-0.417D-02-0.117D-01 Coeff: -0.600D-02 0.300D-01 0.117D+00 0.466D+00 0.411D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=5.89D-08 MaxDP=1.19D-06 DE=-1.18D-10 OVMax= 2.16D-06 Cycle 12 Pass 1 IDiag 1: E= -1682.73559459203 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 9.08D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.73559459203 IErMin=12 ErrMin= 9.08D-08 ErrMax= 9.08D-08 EMaxC= 1.00D-01 BMatC= 6.25D-12 BMatP= 5.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-05 0.227D-03 0.112D-03-0.861D-04-0.125D-02-0.538D-02 Coeff-Com: -0.208D-02-0.128D-01 0.154D-01 0.193D+00 0.262D+00 0.551D+00 Coeff: -0.122D-05 0.227D-03 0.112D-03-0.861D-04-0.125D-02-0.538D-02 Coeff: -0.208D-02-0.128D-01 0.154D-01 0.193D+00 0.262D+00 0.551D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=2.59D-08 MaxDP=4.97D-07 DE=-4.50D-11 OVMax= 1.85D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.73559459203 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.43D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.73559459203 IErMin=13 ErrMin= 3.43D-08 ErrMax= 3.43D-08 EMaxC= 1.00D-01 BMatC= 5.89D-13 BMatP= 6.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.386D-05 0.126D-03 0.845D-04 0.128D-03-0.266D-03-0.188D-02 Coeff-Com: -0.378D-03-0.103D-01-0.430D-02 0.572D-01 0.902D-01 0.323D+00 Coeff-Com: 0.547D+00 Coeff: -0.386D-05 0.126D-03 0.845D-04 0.128D-03-0.266D-03-0.188D-02 Coeff: -0.378D-03-0.103D-01-0.430D-02 0.572D-01 0.902D-01 0.323D+00 Coeff: 0.547D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=9.67D-09 MaxDP=1.23D-07 DE=-1.82D-12 OVMax= 5.48D-07 SCF Done: E(RB+HF-LYP) = -1682.73559459 A.U. after 13 cycles Convg = 0.9674D-08 -V/T = 2.4861 S**2 = 0.0000 KE= 1.132295642739D+03 PE=-8.319229388694D+03 EE= 3.399559191407D+03 Leave Link 502 at Wed Apr 9 13:16:54 2008, MaxMem= 1258291200 cpu: 125.0 (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= 11504. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 13:17:03 2008, MaxMem= 1258291200 cpu: 23.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 13:17:04 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Apr 9 13:17:43 2008, MaxMem= 1258291200 cpu: 105.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 6.64942351D-03 6.25480466D-02 5.33938005D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.001031741 0.001059889 0.001727614 2 29 -0.002509650 -0.001713623 0.001878717 3 29 0.000410780 0.001213611 -0.000175171 4 29 0.001791547 -0.004100184 0.000342183 5 29 -0.006786825 0.006084755 -0.008929912 6 29 0.004158756 -0.004472158 -0.004404445 7 29 0.003419470 0.003687552 0.004091020 8 29 -0.004458869 -0.000968921 0.002125126 9 6 0.001841785 0.014190505 0.000170486 10 8 0.001101266 -0.014981427 0.003174382 ------------------------------------------------------------------- Cartesian Forces: Max 0.014981427 RMS 0.005056872 Leave Link 716 at Wed Apr 9 13:17:44 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 10 11 12 14 15 Eigenvalues --- -0.01379 0.01205 0.03598 0.06367 0.07345 Eigenvalues --- 0.09573 0.09831 0.09938 0.11102 0.11369 Eigenvalues --- 0.14777 0.15640 0.17452 0.19785 0.19920 Eigenvalues --- 0.19980 0.21373 0.23792 0.24104 0.27414 Eigenvalues --- 0.32159 0.33958 0.40442 1.78941 RFO step: Lambda=-2.02758385D-02. Quartic linear search produced a step of 0.73992. Maximum step size ( 0.177) exceeded in Quadratic search. -- Step size scaled by 0.106 TrRot= -0.000329 -0.003223 0.001505 -3.033246 0.000650 3.031784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.20745 0.00103 -0.00338 -0.00846 -0.01094 2.19651 Y1 1.98577 0.00106 0.00725 -0.01354 -0.01291 1.97286 Z1 2.55851 0.00173 0.01594 0.00552 0.02453 2.58303 X2 1.88539 -0.00251 -0.01598 0.02633 0.01275 1.89815 Y2 1.07716 -0.00171 -0.03113 -0.04307 -0.08006 0.99710 Z2 -1.98020 0.00188 0.01605 0.00620 0.02506 -1.95515 X3 -2.17416 0.00041 0.00165 0.03832 0.04531 -2.12885 Y3 2.08634 0.00121 -0.00782 -0.00533 -0.01297 2.07337 Z3 -4.07708 -0.00018 -0.03262 0.02155 -0.01080 -4.08788 X4 -1.99278 0.00179 0.00232 -0.01107 -0.00680 -1.99958 Y4 1.82717 -0.00410 -0.01105 -0.00393 -0.01532 1.81185 Z4 0.57622 0.00034 -0.02643 0.01727 -0.00882 0.56740 X5 1.35620 -0.00679 -0.00792 -0.05003 -0.06369 1.29251 Y5 -2.59852 0.00608 0.02034 0.01921 0.03425 -2.56427 Z5 2.61087 -0.00893 0.00801 -0.02884 -0.01867 2.59220 X6 2.63849 0.00416 0.02542 0.01329 0.03441 2.67290 Y6 -3.41589 -0.00447 -0.02358 -0.04351 -0.07410 -3.48999 Z6 -1.76377 -0.00440 0.03072 -0.01764 0.01606 -1.74770 X7 -1.79635 0.00342 0.02273 0.00178 0.02234 -1.77401 Y7 -2.23142 0.00369 0.01303 0.01849 0.03104 -2.20038 Z7 -2.18642 0.00409 0.04393 0.01222 0.05635 -2.13007 X8 -3.28733 -0.00446 -0.02689 -0.06845 -0.10043 -3.38776 Y8 -2.29923 -0.00097 0.01227 0.01636 0.03020 -2.26903 Z8 2.18160 0.00213 0.04148 0.01474 0.05537 2.23697 X9 2.05368 0.00184 0.01614 0.00864 0.01345 2.06713 Y9 -5.83587 0.01419 0.00460 0.05698 0.05504 -5.78082 Z9 4.00511 0.00017 -0.04666 0.00595 -0.03828 3.96684 X10 2.44089 0.00110 -0.01409 0.08235 0.05360 2.49448 Y10 -7.96804 -0.01498 0.01609 0.03591 0.04482 -7.92322 Z10 4.37541 0.00317 -0.05042 -0.05295 -0.10081 4.27460 Item Value Threshold Converged? Maximum Force 0.014981 0.000450 NO RMS Force 0.005057 0.000300 NO Maximum Displacement 0.100806 0.001800 NO RMS Displacement 0.045357 0.001200 NO Predicted change in Energy=-2.346388D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 13:17:44 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 1.162345 1.043994 1.366881 2 29 0 1.004457 0.527644 -1.034618 3 29 0 -1.126541 1.097181 -2.163214 4 29 0 -1.058131 0.958792 0.300255 5 29 0 0.683968 -1.356954 1.371732 6 29 0 1.414439 -1.846825 -0.924845 7 29 0 -0.938764 -1.164389 -1.127182 8 29 0 -1.792726 -1.200716 1.183755 9 6 0 1.093879 -3.059081 2.099160 10 8 0 1.320025 -4.192790 2.262023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.461452 0.000000 3 Cu 4.207541 2.477751 0.000000 4 Cu 2.464846 2.494402 2.468301 0.000000 5 Cu 2.448146 3.073263 4.668679 3.089604 0.000000 6 Cu 3.697620 2.412103 4.081336 3.935221 2.459234 7 Cu 3.938523 2.578304 2.494658 2.561196 2.985785 8 Cu 3.715468 3.966439 4.114163 2.446156 2.488726 9 C 4.168470 4.763734 6.353944 4.900052 1.895894 10 O 5.315077 5.766275 7.317936 6.003578 3.039597 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.458500 0.000000 8 Cu 3.892243 2.463940 0.000000 9 C 3.273673 4.258025 3.553023 0.000000 10 O 3.958357 5.075436 4.450211 1.167460 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): 0.3785769 0.2450828 0.2431176 Leave Link 202 at Wed Apr 9 13:17:44 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2107.6168287785 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 13:17:44 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2736 LenP2D= 11510. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 615 NPtTot= 106390 NUsed= 110736 NTot= 110768 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 13:17:48 2008, MaxMem= 1258291200 cpu: 9.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 13:17:49 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -1510.33557353091 Leave Link 401 at Wed Apr 9 13:17:52 2008, MaxMem= 1258291200 cpu: 8.2 (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. 110735 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 252031858. IEnd= 1081894 IEndB= 1081894 NGot=1258291200 MDV=1012632313 LenX=1012632313 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -1682.73606792465 DIIS: error= 1.39D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1682.73606792465 IErMin= 1 ErrMin= 1.39D-03 ErrMax= 1.39D-03 EMaxC= 1.00D-01 BMatC= 7.85D-04 BMatP= 7.85D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.39D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.112 Goal= None Shift= 0.000 GapD= 0.112 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=7.05D-04 MaxDP=1.42D-02 OVMax= 1.44D-02 Cycle 2 Pass 1 IDiag 1: E= -1682.73754441644 Delta-E= -0.001476491790 Rises=F Damp=F DIIS: error= 4.33D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1682.73754441644 IErMin= 2 ErrMin= 4.33D-04 ErrMax= 4.33D-04 EMaxC= 1.00D-01 BMatC= 7.55D-05 BMatP= 7.85D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.33D-03 Coeff-Com: 0.699D-01 0.930D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.696D-01 0.930D+00 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.74D-04 MaxDP=3.77D-03 DE=-1.48D-03 OVMax= 5.23D-03 Cycle 3 Pass 1 IDiag 1: E= -1682.73735587544 Delta-E= 0.000188541007 Rises=F Damp=F DIIS: error= 9.87D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1682.73754441644 IErMin= 2 ErrMin= 4.33D-04 ErrMax= 9.87D-04 EMaxC= 1.00D-01 BMatC= 3.32D-04 BMatP= 7.55D-05 IDIUse=3 WtCom= 2.41D-01 WtEn= 7.59D-01 Coeff-Com: -0.355D-01 0.706D+00 0.330D+00 Coeff-En: 0.000D+00 0.739D+00 0.261D+00 Coeff: -0.857D-02 0.731D+00 0.278D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=9.76D-05 MaxDP=2.44D-03 DE= 1.89D-04 OVMax= 3.32D-03 Cycle 4 Pass 1 IDiag 1: E= -1682.73761843833 Delta-E= -0.000262562894 Rises=F Damp=F DIIS: error= 1.36D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1682.73761843833 IErMin= 4 ErrMin= 1.36D-04 ErrMax= 1.36D-04 EMaxC= 1.00D-01 BMatC= 5.11D-06 BMatP= 7.55D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03 Coeff-Com: -0.213D-01 0.327D+00 0.104D+00 0.591D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.213D-01 0.326D+00 0.103D+00 0.592D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=2.82D-05 MaxDP=5.17D-04 DE=-2.63D-04 OVMax= 6.84D-04 Cycle 5 Pass 1 IDiag 1: E= -1682.73762242039 Delta-E= -0.000003982058 Rises=F Damp=F DIIS: error= 1.09D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1682.73762242039 IErMin= 5 ErrMin= 1.09D-04 ErrMax= 1.09D-04 EMaxC= 1.00D-01 BMatC= 2.35D-06 BMatP= 5.11D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 Coeff-Com: -0.917D-02 0.112D+00 0.185D-01 0.453D+00 0.426D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.189D+00 0.811D+00 Coeff: -0.916D-02 0.112D+00 0.184D-01 0.452D+00 0.427D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=2.43D-04 DE=-3.98D-06 OVMax= 3.69D-04 Cycle 6 Pass 1 IDiag 1: E= -1682.73762365680 Delta-E= -0.000001236412 Rises=F Damp=F DIIS: error= 3.61D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1682.73762365680 IErMin= 6 ErrMin= 3.61D-05 ErrMax= 3.61D-05 EMaxC= 1.00D-01 BMatC= 4.36D-07 BMatP= 2.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-02 0.514D-02-0.107D-01 0.182D+00 0.329D+00 0.496D+00 Coeff: -0.143D-02 0.514D-02-0.107D-01 0.182D+00 0.329D+00 0.496D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=7.12D-06 MaxDP=1.33D-04 DE=-1.24D-06 OVMax= 2.90D-04 Cycle 7 Pass 1 IDiag 1: E= -1682.73762403898 Delta-E= -0.000000382178 Rises=F Damp=F DIIS: error= 1.93D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1682.73762403898 IErMin= 7 ErrMin= 1.93D-05 ErrMax= 1.93D-05 EMaxC= 1.00D-01 BMatC= 1.31D-07 BMatP= 4.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.276D-03-0.910D-02-0.118D-01 0.103D+00 0.210D+00 0.394D+00 Coeff-Com: 0.314D+00 Coeff: -0.276D-03-0.910D-02-0.118D-01 0.103D+00 0.210D+00 0.394D+00 Coeff: 0.314D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=2.16D-06 MaxDP=5.19D-05 DE=-3.82D-07 OVMax= 6.33D-05 Cycle 8 Pass 1 IDiag 1: E= -1682.73762413620 Delta-E= -0.000000097216 Rises=F Damp=F DIIS: error= 2.51D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1682.73762413620 IErMin= 8 ErrMin= 2.51D-06 ErrMax= 2.51D-06 EMaxC= 1.00D-01 BMatC= 6.64D-09 BMatP= 1.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.296D-03-0.850D-02-0.583D-02 0.180D-01 0.478D-01 0.152D+00 Coeff-Com: 0.189D+00 0.608D+00 Coeff: 0.296D-03-0.850D-02-0.583D-02 0.180D-01 0.478D-01 0.152D+00 Coeff: 0.189D+00 0.608D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=1.04D-06 MaxDP=1.88D-05 DE=-9.72D-08 OVMax= 4.77D-05 Cycle 9 Pass 1 IDiag 1: E= -1682.73762414301 Delta-E= -0.000000006815 Rises=F Damp=F DIIS: error= 1.56D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1682.73762414301 IErMin= 9 ErrMin= 1.56D-06 ErrMax= 1.56D-06 EMaxC= 1.00D-01 BMatC= 1.27D-09 BMatP= 6.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-03-0.429D-02-0.221D-02-0.114D-02 0.396D-02 0.449D-01 Coeff-Com: 0.746D-01 0.401D+00 0.483D+00 Coeff: 0.217D-03-0.429D-02-0.221D-02-0.114D-02 0.396D-02 0.449D-01 Coeff: 0.746D-01 0.401D+00 0.483D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=4.62D-07 MaxDP=9.20D-06 DE=-6.82D-09 OVMax= 1.68D-05 Cycle 10 Pass 1 IDiag 1: E= -1682.73762414418 Delta-E= -0.000000001168 Rises=F Damp=F DIIS: error= 7.93D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1682.73762414418 IErMin=10 ErrMin= 7.93D-07 ErrMax= 7.93D-07 EMaxC= 1.00D-01 BMatC= 4.17D-10 BMatP= 1.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-03-0.132D-02-0.316D-03-0.495D-02-0.588D-02 0.152D-02 Coeff-Com: 0.127D-01 0.144D+00 0.382D+00 0.473D+00 Coeff: 0.101D-03-0.132D-02-0.316D-03-0.495D-02-0.588D-02 0.152D-02 Coeff: 0.127D-01 0.144D+00 0.382D+00 0.473D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=2.16D-07 MaxDP=5.68D-06 DE=-1.17D-09 OVMax= 1.05D-05 Cycle 11 Pass 1 IDiag 1: E= -1682.73762414457 Delta-E= -0.000000000388 Rises=F Damp=F DIIS: error= 2.80D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1682.73762414457 IErMin=11 ErrMin= 2.80D-07 ErrMax= 2.80D-07 EMaxC= 1.00D-01 BMatC= 2.62D-11 BMatP= 4.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.245D-04-0.914D-04 0.148D-03-0.259D-02-0.429D-02-0.516D-02 Coeff-Com: -0.230D-02 0.209D-01 0.155D+00 0.250D+00 0.588D+00 Coeff: 0.245D-04-0.914D-04 0.148D-03-0.259D-02-0.429D-02-0.516D-02 Coeff: -0.230D-02 0.209D-01 0.155D+00 0.250D+00 0.588D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=6.82D-08 MaxDP=1.12D-06 DE=-3.88D-10 OVMax= 4.76D-06 Cycle 12 Pass 1 IDiag 1: E= -1682.73762414461 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1682.73762414461 IErMin=12 ErrMin= 1.03D-07 ErrMax= 1.03D-07 EMaxC= 1.00D-01 BMatC= 5.39D-12 BMatP= 2.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.264D-05 0.199D-03 0.190D-03-0.105D-02-0.213D-02-0.450D-02 Coeff-Com: -0.383D-02-0.124D-01 0.376D-01 0.898D-01 0.354D+00 0.543D+00 Coeff: -0.264D-05 0.199D-03 0.190D-03-0.105D-02-0.213D-02-0.450D-02 Coeff: -0.383D-02-0.124D-01 0.376D-01 0.898D-01 0.354D+00 0.543D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=2.68D-08 MaxDP=5.92D-07 DE=-4.00D-11 OVMax= 1.45D-06 Cycle 13 Pass 1 IDiag 1: E= -1682.73762414462 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 5.65D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1682.73762414462 IErMin=13 ErrMin= 5.65D-08 ErrMax= 5.65D-08 EMaxC= 1.00D-01 BMatC= 1.72D-12 BMatP= 5.39D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.515D-05 0.134D-03 0.947D-04-0.235D-03-0.536D-03-0.183D-02 Coeff-Com: -0.157D-02-0.117D-01-0.763D-03 0.199D-01 0.149D+00 0.396D+00 Coeff-Com: 0.451D+00 Coeff: -0.515D-05 0.134D-03 0.947D-04-0.235D-03-0.536D-03-0.183D-02 Coeff: -0.157D-02-0.117D-01-0.763D-03 0.199D-01 0.149D+00 0.396D+00 Coeff: 0.451D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=2.86D-07 DE=-8.19D-12 OVMax= 7.47D-07 Cycle 14 Pass 1 IDiag 1: E= -1682.73762414462 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.62D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1682.73762414462 IErMin=14 ErrMin= 1.62D-08 ErrMax= 1.62D-08 EMaxC= 1.00D-01 BMatC= 1.29D-13 BMatP= 1.72D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D-05 0.424D-04 0.202D-04 0.591D-04 0.896D-04-0.269D-03 Coeff-Com: -0.239D-03-0.455D-02-0.716D-02-0.560D-02 0.195D-01 0.120D+00 Coeff-Com: 0.266D+00 0.613D+00 Coeff: -0.249D-05 0.424D-04 0.202D-04 0.591D-04 0.896D-04-0.269D-03 Coeff: -0.239D-03-0.455D-02-0.716D-02-0.560D-02 0.195D-01 0.120D+00 Coeff: 0.266D+00 0.613D+00 Gap= 0.098 Goal= None Shift= 0.000 RMSDP=4.23D-09 MaxDP=8.93D-08 DE=-6.82D-12 OVMax= 2.57D-07 SCF Done: E(RB+HF-LYP) = -1682.73762414 A.U. after 14 cycles Convg = 0.4227D-08 -V/T = 2.4862 S**2 = 0.0000 KE= 1.132268229773D+03 PE=-8.325171958076D+03 EE= 3.402549275380D+03 Leave Link 502 at Wed Apr 9 13:18:48 2008, MaxMem= 1258291200 cpu: 140.7 (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= 2736 LenP2D= 11510. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Apr 9 13:18:58 2008, MaxMem= 1258291200 cpu: 23.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Apr 9 13:18:58 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Wed Apr 9 13:19:39 2008, MaxMem= 1258291200 cpu: 105.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole =-9.39481465D-03 8.75482044D-02 3.55850623D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.001134877 0.002514882 0.001493240 2 29 -0.001901065 -0.000744269 0.002452314 3 29 0.000259103 0.001566563 -0.000472896 4 29 0.002141292 -0.003532151 0.001085196 5 29 -0.007517289 0.006179330 -0.009640025 6 29 0.002950953 -0.004356310 -0.004220035 7 29 0.003122696 0.001409745 0.004690525 8 29 -0.003019775 -0.000914349 0.000939876 9 6 0.002518343 0.005937236 0.001356543 10 8 0.000310865 -0.008060677 0.002315261 ------------------------------------------------------------------- Cartesian Forces: Max 0.009640025 RMS 0.003797230 Leave Link 716 at Wed Apr 9 13:19:39 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 12 13 14 15 16 Trust test= 8.65D-01 RLast= 2.48D-01 DXMaxT set to 2.50D-01 Maximum step size ( 0.250) exceeded in linear search. -- Step size scaled by 0.503 Quartic linear search produced a step of 1.00632. 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 2.19651 0.00113 -0.01101 0.00000 -0.01101 2.18550 Y1 1.97286 0.00251 -0.01299 0.00000 -0.01299 1.95987 Z1 2.58303 0.00149 0.02468 0.00000 0.02468 2.60771 X2 1.89815 -0.00190 0.01283 0.00000 0.01283 1.91098 Y2 0.99710 -0.00074 -0.08056 0.00000 -0.08056 0.91654 Z2 -1.95515 0.00245 0.02521 0.00000 0.02521 -1.92993 X3 -2.12885 0.00026 0.04560 0.00000 0.04560 -2.08326 Y3 2.07337 0.00157 -0.01305 0.00000 -0.01305 2.06032 Z3 -4.08788 -0.00047 -0.01087 0.00000 -0.01087 -4.09875 X4 -1.99958 0.00214 -0.00684 0.00000 -0.00684 -2.00642 Y4 1.81185 -0.00353 -0.01541 0.00000 -0.01541 1.79644 Z4 0.56740 0.00109 -0.00887 0.00000 -0.00887 0.55853 X5 1.29251 -0.00752 -0.06409 0.00000 -0.06409 1.22842 Y5 -2.56427 0.00618 0.03446 0.00000 0.03446 -2.52981 Z5 2.59220 -0.00964 -0.01879 0.00000 -0.01879 2.57341 X6 2.67290 0.00295 0.03463 0.00000 0.03463 2.70753 Y6 -3.48999 -0.00436 -0.07457 0.00000 -0.07457 -3.56456 Z6 -1.74770 -0.00422 0.01617 0.00000 0.01617 -1.73154 X7 -1.77401 0.00312 0.02248 0.00000 0.02248 -1.75152 Y7 -2.20038 0.00141 0.03124 0.00000 0.03124 -2.16914 Z7 -2.13007 0.00469 0.05671 0.00000 0.05671 -2.07335 X8 -3.38776 -0.00302 -0.10107 0.00000 -0.10107 -3.48883 Y8 -2.26903 -0.00091 0.03039 0.00000 0.03039 -2.23863 Z8 2.23697 0.00094 0.05573 0.00000 0.05573 2.29270 X9 2.06713 0.00252 0.01353 0.00000 0.01353 2.08067 Y9 -5.78082 0.00594 0.05539 0.00000 0.05539 -5.72543 Z9 3.96684 0.00136 -0.03852 0.00000 -0.03852 3.92832 X10 2.49448 0.00031 0.05394 0.00000 0.05394 2.54842 Y10 -7.92322 -0.00806 0.04510 0.00000 0.04510 -7.87812 Z10 4.27460 0.00232 -0.10144 0.00000 -0.10144 4.17316 Item Value Threshold Converged? Maximum Force 0.009640 0.000450 NO RMS Force 0.003797 0.000300 NO Maximum Displacement 0.101443 0.001800 NO RMS Displacement 0.045644 0.001200 NO Predicted change in Energy=-1.546845D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 9 13:19:39 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 1.156519 1.037119 1.379942 2 29 0 1.011248 0.485012 -1.021276 3 29 0 -1.102413 1.090276 -2.168966 4 29 0 -1.061750 0.950636 0.295559 5 29 0 0.650051 -1.338717 1.361788 6 29 0 1.432763 -1.886286 -0.916291 7 29 0 -0.926867 -1.147858 -1.097172 8 29 0 -1.846207 -1.184634 1.213243 9 6 0 1.101041 -3.029769 2.078778 10 8 0 1.348566 -4.168923 2.208341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.468152 0.000000 3 Cu 4.207178 2.480141 0.000000 4 Cu 2.470644 2.499637 2.468813 0.000000 5 Cu 2.429286 3.022489 4.630050 3.050941 0.000000 6 Cu 3.727639 2.410757 4.105635 3.967279 2.470245 7 Cu 3.905216 2.535412 2.487731 2.522216 2.927385 8 Cu 3.739029 3.993225 4.143403 2.452936 2.505417 9 C 4.126866 4.687438 6.314531 4.868383 1.891329 10 O 5.275035 5.674797 7.268238 5.973127 3.035563 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.479082 0.000000 8 Cu 3.972263 2.486877 0.000000 9 C 3.223046 4.211965 3.583287 0.000000 10 O 3.870509 5.023031 4.483612 1.172914 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): 0.3749683 0.2485320 0.2429984 Leave Link 202 at Wed Apr 9 13:19:40 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 194 basis functions, 474 primitive gaussians, 210 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 2110.4017884921 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 13:19:40 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 15425 LenC2= 2738 LenP2D= 11531. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 194 RedAO= T NBF= 194 NBsUse= 194 1.00D-06 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 615 NPtTot= 106390 NUsed= 110736 NTot= 110768 NSgBfM= 210 210 210 210. Leave Link 302 at Wed Apr 9 13:19:44 2008, MaxMem= 1258291200 cpu: 9.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 9 13:19:44 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.40D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -1511.35745666621 Leave Link 401 at Wed Apr 9 13:19:47 2008, MaxMem= 1258291200 cpu: 8.1