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/332849/Gau-24446.inp -scrdir=/scratch/batch/332849/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 24447. 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 12-Apr-2008 ****************************************** %chk=Cu7CO04.chk %nproc=4 Will use up to 4 processors via shared memory. %mem=1200MW -------------------------------------------------------------- #P B3LYP/LANL2DZ Opt nosymm Pop=Full Freq(Raman) Geom=AllCheck -------------------------------------------------------------- 1/14=-1,18=20,26=3,29=7,38=1/1,3; 2/9=110,15=1,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110,15=1/2; 6/7=3,19=2,28=1/1; 99//99; 2/9=110,15=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110,15=1/2; 6/7=3,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Sat Apr 12 23:52:17 2008, MaxMem= 1258291200 cpu: 0.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ----------- Cu7CO04.gjf ----------- Redundant internal coordinates taken from checkpoint file: Cu7CO04.chk Charge = 0 Multiplicity = 2 Cu,0,0.9097594389,1.2338197934,1.7097984551 Cu,0,0.9331769057,0.2887441764,-0.6874699236 Cu,0,-1.3922366382,-0.1905653085,-1.6911331627 Cu,0,1.2388850475,-1.1736924332,1.36131412 Cu,0,2.4208587502,-1.5767070204,-0.9340094548 Cu,0,-0.1349141393,-2.014717789,-0.6308949653 Cu,0,-1.0740238382,0.1330101564,0.7353481882 C,0,0.2832583496,-2.9385117205,1.1232641547 O,0,0.1723913936,-4.0268809447,1.6466704083 Recover connectivity data from disk. 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 IAtWgt= 63 63 63 63 63 63 63 12 16 AtmWgt= 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 0 0 AtZEff= -17.6900000 -17.6900000 -17.6900000 -17.6900000 -17.6900000 -17.6900000 -17.6900000 -3.6000000 -5.6000000 NQMom= -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 0.0000000 0.0000000 Leave Link 101 at Sat Apr 12 23:52:18 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.5769 estimate D2E/DX2 ! ! R2 R(1,4) 2.4548 estimate D2E/DX2 ! ! R3 R(2,3) 2.5777 estimate D2E/DX2 ! ! R4 R(2,5) 2.3987 estimate D2E/DX2 ! ! R5 R(3,6) 2.4561 estimate D2E/DX2 ! ! R6 R(4,5) 2.613 estimate D2E/DX2 ! ! R7 R(4,7) 2.7293 estimate D2E/DX2 ! ! R8 R(4,8) 2.021 estimate D2E/DX2 ! ! R9 R(5,6) 2.6107 estimate D2E/DX2 ! ! R10 R(5,8) 3.2644 estimate D2E/DX2 ! ! R11 R(6,7) 2.7132 estimate D2E/DX2 ! ! R12 R(6,8) 2.0262 estimate D2E/DX2 ! ! R13 R(7,8) 3.3804 estimate D2E/DX2 ! ! R14 R(8,9) 1.2128 estimate D2E/DX2 ! ! A1 A(2,1,4) 60.4643 estimate D2E/DX2 ! ! A2 A(1,2,3) 114.9742 estimate D2E/DX2 ! ! A3 A(1,2,5) 112.7344 estimate D2E/DX2 ! ! A4 A(3,2,5) 112.0162 estimate D2E/DX2 ! ! A5 A(2,3,6) 60.5419 estimate D2E/DX2 ! ! A6 A(1,4,5) 109.6706 estimate D2E/DX2 ! ! A7 A(1,4,7) 56.5903 estimate D2E/DX2 ! ! A8 A(1,4,8) 144.0716 estimate D2E/DX2 ! ! A9 A(5,4,7) 104.8155 estimate D2E/DX2 ! ! A10 A(2,5,4) 60.6092 estimate D2E/DX2 ! ! A11 A(2,5,6) 60.7509 estimate D2E/DX2 ! ! A12 A(2,5,8) 81.5778 estimate D2E/DX2 ! ! A13 A(4,5,6) 58.7393 estimate D2E/DX2 ! ! A14 A(3,6,5) 109.0517 estimate D2E/DX2 ! ! A15 A(3,6,7) 56.7885 estimate D2E/DX2 ! ! A16 A(3,6,8) 144.8846 estimate D2E/DX2 ! ! A17 A(5,6,7) 105.3375 estimate D2E/DX2 ! ! A18 A(4,7,6) 56.1631 estimate D2E/DX2 ! ! A19 A(4,8,6) 78.5465 estimate D2E/DX2 ! ! A20 A(4,8,9) 140.9012 estimate D2E/DX2 ! ! A21 A(5,8,7) 79.1376 estimate D2E/DX2 ! ! A22 A(5,8,9) 134.9293 estimate D2E/DX2 ! ! A23 A(6,8,9) 139.8131 estimate D2E/DX2 ! ! A24 A(7,8,9) 145.9199 estimate D2E/DX2 ! ! A25 L(1,4,8,2,-1) 172.73 estimate D2E/DX2 ! ! A26 L(2,5,8,1,-1) 104.025 estimate D2E/DX2 ! ! A27 L(3,6,8,2,-1) 172.3428 estimate D2E/DX2 ! ! A28 L(1,4,8,2,-2) 218.7499 estimate D2E/DX2 ! ! A29 L(2,5,8,1,-2) 105.9019 estimate D2E/DX2 ! ! A30 L(3,6,8,2,-2) 142.3026 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 96.6584 estimate D2E/DX2 ! ! D2 D(4,1,2,5) -33.3972 estimate D2E/DX2 ! ! D3 D(2,1,4,5) 29.6643 estimate D2E/DX2 ! ! D4 D(2,1,4,7) -65.4714 estimate D2E/DX2 ! ! D5 D(2,1,4,8) -87.0412 estimate D2E/DX2 ! ! D6 D(2,1,8,6) -20.7007 estimate D2E/DX2 ! ! D7 D(2,1,8,9) 171.3938 estimate D2E/DX2 ! ! D8 D(1,2,3,6) -96.043 estimate D2E/DX2 ! ! D9 D(5,2,3,6) 34.3621 estimate D2E/DX2 ! ! D10 D(1,2,5,4) 31.0884 estimate D2E/DX2 ! ! D11 D(1,2,5,6) 99.5459 estimate D2E/DX2 ! ! D12 D(1,2,5,8) 65.2042 estimate D2E/DX2 ! ! D13 D(3,2,5,4) -100.4571 estimate D2E/DX2 ! ! D14 D(3,2,5,6) -31.9997 estimate D2E/DX2 ! ! D15 D(3,2,5,8) -66.3413 estimate D2E/DX2 ! ! D16 D(1,2,8,7) 58.4058 estimate D2E/DX2 ! ! D17 D(1,2,8,9) -126.6272 estimate D2E/DX2 ! ! D18 D(3,2,8,7) -58.1604 estimate D2E/DX2 ! ! D19 D(3,2,8,9) 116.8066 estimate D2E/DX2 ! ! D20 D(2,3,6,5) -30.5732 estimate D2E/DX2 ! ! D21 D(2,3,6,7) 65.649 estimate D2E/DX2 ! ! D22 D(2,3,6,8) 85.853 estimate D2E/DX2 ! ! D23 D(2,3,8,4) 20.1091 estimate D2E/DX2 ! ! D24 D(2,3,8,9) -170.6222 estimate D2E/DX2 ! ! D25 D(1,4,5,2) -32.0681 estimate D2E/DX2 ! ! D26 D(1,4,5,6) -103.7621 estimate D2E/DX2 ! ! D27 D(7,4,5,2) 27.2479 estimate D2E/DX2 ! ! D28 D(7,4,5,6) -44.4462 estimate D2E/DX2 ! ! D29 D(1,4,7,6) 147.9434 estimate D2E/DX2 ! ! D30 D(5,4,7,6) 43.9008 estimate D2E/DX2 ! ! D31 D(1,4,8,6) 70.5888 estimate D2E/DX2 ! ! D32 D(1,4,8,9) -118.7892 estimate D2E/DX2 ! ! D33 D(2,5,6,3) 33.057 estimate D2E/DX2 ! ! D34 D(2,5,6,7) -26.5348 estimate D2E/DX2 ! ! D35 D(4,5,6,3) 104.5121 estimate D2E/DX2 ! ! D36 D(4,5,6,7) 44.9203 estimate D2E/DX2 ! ! D37 D(2,5,8,7) 0.48 estimate D2E/DX2 ! ! D38 D(2,5,8,9) 179.3742 estimate D2E/DX2 ! ! D39 D(3,6,7,4) -147.0893 estimate D2E/DX2 ! ! D40 D(5,6,7,4) -44.0864 estimate D2E/DX2 ! ! D41 D(3,6,8,4) -69.9571 estimate D2E/DX2 ! ! D42 D(3,6,8,9) 119.2065 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 96 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:52:18 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 0.909759 1.233820 1.709798 2 29 0 0.933177 0.288744 -0.687470 3 29 0 -1.392237 -0.190565 -1.691133 4 29 0 1.238885 -1.173692 1.361314 5 29 0 2.420859 -1.576707 -0.934009 6 29 0 -0.134914 -2.014718 -0.630895 7 29 0 -1.074024 0.133010 0.735348 8 6 0 0.283258 -2.938512 1.123264 9 8 0 0.172391 -4.026881 1.646670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.576938 0.000000 3 Cu 4.346768 2.577717 0.000000 4 Cu 2.454767 2.535684 4.148105 0.000000 5 Cu 4.143936 2.398726 4.127266 2.613043 0.000000 6 Cu 4.138017 2.539676 2.456114 2.561942 2.610691 7 Cu 2.469156 2.465263 2.468557 2.729259 4.233685 8 C 4.259680 3.757171 4.275433 2.021009 3.264387 9 O 5.312501 4.965040 5.320368 3.059334 4.209378 6 7 8 9 6 Cu 0.000000 7 Cu 2.713168 0.000000 8 C 2.026163 3.380376 0.000000 9 O 3.054593 4.437201 1.212763 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.3924969 0.3778725 0.3059351 Leave Link 202 at Sat Apr 12 23:52:18 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. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1698.7472462421 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= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:52:19 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2200 LenP2D= 9508. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 555 NPtTot= 95048 NUsed= 98970 NTot= 99002 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:52:22 2008, MaxMem= 1258291200 cpu: 8.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:52:23 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= -1246.29037199209 of initial guess= 0.7500 Leave Link 401 at Sat Apr 12 23:52:25 2008, MaxMem= 1258291200 cpu: 6.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 98969 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306792928. IEnd= 239134 IEndB= 239134 NGot=1258291200 MDV= 955639203 LenX= 955639203 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= -1483.85885700387 DIIS: error= 1.26D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1483.85885700387 IErMin= 1 ErrMin= 1.26D-01 ErrMax= 1.26D-01 EMaxC= 1.00D-01 BMatC= 1.36D+01 BMatP= 1.36D+01 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= 0.089 Goal= None Shift= 0.000 Gap= 0.174 Goal= None Shift= 0.000 GapD= 0.089 DampG=0.500 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=2.38D+00 MaxDP=1.14D+02 OVMax= 9.65D-01 Cycle 2 Pass 1 IDiag 1: E= -1482.05241522330 Delta-E= 1.806441780571 Rises=F Damp=T DIIS: error= 4.22D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1483.85885700387 IErMin= 2 ErrMin= 4.22D-02 ErrMax= 4.22D-02 EMaxC= 1.00D-01 BMatC= 1.59D+00 BMatP= 1.36D+01 IDIUse=3 WtCom= 5.78D-01 WtEn= 4.22D-01 Coeff-Com: -0.104D+00 0.110D+01 Coeff-En: 0.722D+00 0.278D+00 Coeff: 0.244D+00 0.756D+00 Gap= 0.003 Goal= None Shift= 0.000 Gap= -0.102 Goal= None Shift= 0.000 RMSDP=2.96D-01 MaxDP=1.41D+01 DE= 1.81D+00 OVMax= 8.49D-01 Cycle 3 Pass 1 IDiag 1: E= -1480.74608881483 Delta-E= 1.306326408474 Rises=F Damp=F DIIS: error= 1.81D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -1483.85885700387 IErMin= 2 ErrMin= 4.22D-02 ErrMax= 1.81D-01 EMaxC= 1.00D-01 BMatC= 1.64D+01 BMatP= 1.59D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 3 forward-backward iterations Coeff-En: 0.550D+00 0.229D+00 0.222D+00 Coeff: 0.550D+00 0.229D+00 0.222D+00 Gap= -0.030 Goal= None Shift= 0.000 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=5.33D-02 MaxDP=2.90D+00 DE= 1.31D+00 OVMax= 8.19D-01 Cycle 4 Pass 1 IDiag 1: E= -1449.52502419764 Delta-E= 31.221064617187 Rises=F Damp=F DIIS: error= 4.42D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 1 EnMin= -1483.85885700387 IErMin= 2 ErrMin= 4.22D-02 ErrMax= 4.42D-01 EMaxC= 1.00D-01 BMatC= 2.15D+02 BMatP= 1.59D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.660D+00 0.913D-02 0.219D+00 0.112D+00 Coeff: 0.660D+00 0.913D-02 0.219D+00 0.112D+00 Gap= -0.025 Goal= None Shift= 0.000 Gap= -0.014 Goal= None Shift= 0.000 RMSDP=3.52D-02 MaxDP=1.89D+00 DE= 3.12D+01 OVMax= 7.68D-01 Cycle 5 Pass 1 IDiag 1: E= -1477.00770387332 Delta-E= -27.482679675682 Rises=F Damp=F DIIS: error= 2.72D-01 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 1 EnMin= -1483.85885700387 IErMin= 2 ErrMin= 4.22D-02 ErrMax= 2.72D-01 EMaxC= 1.00D-01 BMatC= 6.01D+01 BMatP= 1.59D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.603D+00 0.411D-02 0.164D+00 0.506D-01 0.178D+00 Coeff: 0.603D+00 0.411D-02 0.164D+00 0.506D-01 0.178D+00 Gap= 0.075 Goal= None Shift= 0.000 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=2.66D-02 MaxDP=1.14D+00 DE=-2.75D+01 OVMax= 5.01D-01 Cycle 6 Pass 1 IDiag 1: E= -1482.38903285616 Delta-E= -5.381328982834 Rises=F Damp=F DIIS: error= 1.19D-01 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 1 EnMin= -1483.85885700387 IErMin= 2 ErrMin= 4.22D-02 ErrMax= 1.19D-01 EMaxC= 1.00D-01 BMatC= 2.80D+01 BMatP= 1.59D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.476D+00 0.000D+00 0.108D+00 0.000D+00 0.138D+00 0.279D+00 Coeff: 0.476D+00 0.000D+00 0.108D+00 0.000D+00 0.138D+00 0.279D+00 Gap= 0.068 Goal= None Shift= 0.000 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=1.47D-02 MaxDP=2.76D-01 DE=-5.38D+00 OVMax= 4.79D-01 Cycle 7 Pass 1 IDiag 1: E= -1486.15451956523 Delta-E= -3.765486709074 Rises=F Damp=F DIIS: error= 3.71D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.15451956523 IErMin= 7 ErrMin= 3.71D-02 ErrMax= 3.71D-02 EMaxC= 1.00D-01 BMatC= 2.10D+00 BMatP= 1.59D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 3 forward-backward iterations Coeff-En: 0.113D-01 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.121D+00 Coeff-En: 0.868D+00 Coeff: 0.113D-01 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.121D+00 Coeff: 0.868D+00 Gap= 0.052 Goal= None Shift= 0.000 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.14D-02 MaxDP=1.79D-01 DE=-3.77D+00 OVMax= 2.70D-01 Cycle 8 Pass 1 IDiag 1: E= -1485.66193324046 Delta-E= 0.492586324769 Rises=F Damp=F DIIS: error= 5.94D-02 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1486.15451956523 IErMin= 7 ErrMin= 3.71D-02 ErrMax= 5.94D-02 EMaxC= 1.00D-01 BMatC= 4.45D+00 BMatP= 1.59D+00 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: 0.647D+00 0.353D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.647D+00 0.353D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.115 Goal= None Shift= 0.000 RMSDP=7.15D-03 MaxDP=1.08D-01 DE= 4.93D-01 OVMax= 2.01D-01 Cycle 9 Pass 1 IDiag 1: E= -1486.20117416667 Delta-E= -0.539240926203 Rises=F Damp=F DIIS: error= 5.03D-02 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.20117416667 IErMin= 7 ErrMin= 3.71D-02 ErrMax= 5.03D-02 EMaxC= 1.00D-01 BMatC= 2.04D+00 BMatP= 1.59D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 4 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.489D+00 0.155D+00 0.356D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.489D+00 0.155D+00 0.356D+00 Gap= 0.074 Goal= None Shift= 0.000 Gap= 0.267 Goal= None Shift= 0.000 RMSDP=6.75D-03 MaxDP=1.65D-01 DE=-5.39D-01 OVMax= 1.95D-01 Cycle 10 Pass 1 IDiag 1: E= -1486.40647995756 Delta-E= -0.205305790889 Rises=F Damp=F DIIS: error= 2.46D-02 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.40647995756 IErMin=10 ErrMin= 2.46D-02 ErrMax= 2.46D-02 EMaxC= 1.00D-01 BMatC= 6.42D-01 BMatP= 1.59D+00 IDIUse=3 WtCom= 7.54D-01 WtEn= 2.46D-01 EnCoef did 4 forward-backward iterations Coeff-Com: -0.296D-01 0.290D-01-0.976D-03-0.965D-03-0.744D-02-0.319D-01 Coeff-Com: 0.280D+00 0.502D-01 0.313D+00 0.399D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.204D+00 0.000D+00 0.264D+00 0.532D+00 Coeff: -0.223D-01 0.219D-01-0.736D-03-0.728D-03-0.561D-02-0.241D-01 Coeff: 0.262D+00 0.379D-01 0.301D+00 0.432D+00 Gap= 0.062 Goal= None Shift= 0.000 Gap= 0.117 Goal= None Shift= 0.000 RMSDP=3.34D-03 MaxDP=5.74D-02 DE=-2.05D-01 OVMax= 9.29D-02 Cycle 11 Pass 1 IDiag 1: E= -1486.52183816604 Delta-E= -0.115358208481 Rises=F Damp=F DIIS: error= 4.08D-03 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.52183816604 IErMin=11 ErrMin= 4.08D-03 ErrMax= 4.08D-03 EMaxC= 1.00D-01 BMatC= 3.12D-02 BMatP= 6.42D-01 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.08D-02 Coeff-Com: -0.361D-01 0.255D-01 0.484D-03-0.105D-03-0.162D-03 0.251D-03 Coeff-Com: 0.171D-02-0.641D-03 0.501D-02 0.187D+00 0.817D+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 0.205D-01 0.980D+00 Coeff: -0.347D-01 0.244D-01 0.464D-03-0.101D-03-0.156D-03 0.241D-03 Coeff: 0.164D-02-0.615D-03 0.480D-02 0.180D+00 0.824D+00 Gap= 0.056 Goal= None Shift= 0.000 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=6.41D-04 MaxDP=1.26D-02 DE=-1.15D-01 OVMax= 2.97D-02 Cycle 12 Pass 1 IDiag 1: E= -1486.52544828553 Delta-E= -0.003610119495 Rises=F Damp=F DIIS: error= 4.31D-03 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.52544828553 IErMin=11 ErrMin= 4.08D-03 ErrMax= 4.31D-03 EMaxC= 1.00D-01 BMatC= 1.43D-02 BMatP= 3.12D-02 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.08D-02 Coeff-Com: -0.328D-01 0.248D-01-0.228D-03 0.704D-05 0.136D-02 0.165D-02 Coeff-Com: -0.834D-02-0.165D-02-0.734D-02 0.115D+00 0.571D+00 0.337D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.120D+00 0.880D+00 Coeff: -0.315D-01 0.238D-01-0.219D-03 0.675D-05 0.130D-02 0.159D-02 Coeff: -0.800D-02-0.159D-02-0.704D-02 0.110D+00 0.553D+00 0.359D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=2.14D-04 MaxDP=3.18D-03 DE=-3.61D-03 OVMax= 6.93D-03 Cycle 13 Pass 1 IDiag 1: E= -1486.52591349105 Delta-E= -0.000465205521 Rises=F Damp=F DIIS: error= 3.49D-03 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.52591349105 IErMin=13 ErrMin= 3.49D-03 ErrMax= 3.49D-03 EMaxC= 1.00D-01 BMatC= 1.16D-02 BMatP= 1.43D-02 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.49D-02 Coeff-Com: -0.300D-01 0.249D-01-0.824D-03 0.184D-04 0.173D-02 0.213D-02 Coeff-Com: -0.459D-02-0.159D-02-0.503D-02 0.632D-01 0.305D+00 0.261D+00 Coeff-Com: 0.384D+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 0.775D-01 Coeff-En: 0.922D+00 Coeff: -0.290D-01 0.240D-01-0.795D-03 0.178D-04 0.167D-02 0.206D-02 Coeff: -0.443D-02-0.153D-02-0.486D-02 0.610D-01 0.295D+00 0.255D+00 Coeff: 0.402D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=7.58D-05 MaxDP=1.27D-03 DE=-4.65D-04 OVMax= 2.39D-03 Cycle 14 Pass 1 IDiag 1: E= -1486.52585818804 Delta-E= 0.000055303016 Rises=F Damp=F DIIS: error= 3.50D-03 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -1486.52591349105 IErMin=13 ErrMin= 3.49D-03 ErrMax= 3.50D-03 EMaxC= 1.00D-01 BMatC= 1.16D-02 BMatP= 1.16D-02 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.49D-02 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.295D-01 0.253D-01-0.899D-03 0.116D-04 0.165D-02 0.215D-02 Coeff-Com: -0.215D-02-0.117D-02-0.266D-02 0.467D-01 0.212D+00 0.166D+00 Coeff-Com: 0.269D+00 0.314D+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 0.702D-01 Coeff-En: 0.897D+00 0.327D-01 Coeff: -0.295D-01 0.253D-01-0.899D-03 0.116D-04 0.165D-02 0.215D-02 Coeff: -0.215D-02-0.117D-02-0.266D-02 0.467D-01 0.212D+00 0.166D+00 Coeff: 0.269D+00 0.314D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=6.27D-05 MaxDP=1.87D-03 DE= 5.53D-05 OVMax= 1.36D-03 Cycle 15 Pass 1 IDiag 1: E= -1486.52521418209 Delta-E= 0.000644005946 Rises=F Damp=F DIIS: error= 3.96D-03 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -1486.52591349105 IErMin=13 ErrMin= 3.49D-03 ErrMax= 3.96D-03 EMaxC= 1.00D-01 BMatC= 1.50D-02 BMatP= 1.16D-02 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.49D-02 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.137D-01 0.112D-01-0.278D-03 0.186D-04 0.107D-02 0.184D-02 Coeff-Com: -0.840D-02-0.499D-02-0.155D-01 0.768D-01 0.433D+00 0.633D+00 Coeff-Com: 0.154D+01 0.243D+01-0.409D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.975D-01 0.727D+00 Coeff-En: 0.000D+00 0.000D+00 0.176D+00 Coeff: -0.137D-01 0.112D-01-0.278D-03 0.186D-04 0.107D-02 0.184D-02 Coeff: -0.840D-02-0.499D-02-0.155D-01 0.768D-01 0.433D+00 0.633D+00 Coeff: 0.154D+01 0.243D+01-0.409D+01 Gap= 0.056 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=3.46D-04 MaxDP=1.20D-02 DE= 6.44D-04 OVMax= 8.58D-03 Cycle 16 Pass 1 IDiag 1: E= -1486.52753126784 Delta-E= -0.002317085753 Rises=F Damp=F DIIS: error= 2.01D-03 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1486.52753126784 IErMin=16 ErrMin= 2.01D-03 ErrMax= 2.01D-03 EMaxC= 1.00D-01 BMatC= 3.33D-03 BMatP= 1.16D-02 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.01D-02 Coeff-Com: 0.778D-03 0.122D-02-0.763D-04 0.139D-04 0.215D-03 0.560D-03 Coeff-Com: 0.210D-03-0.332D-02-0.573D-02 0.108D-01 0.854D-01 0.276D+00 Coeff-Com: 0.110D+01 0.345D+01-0.466D+01 0.742D+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 0.100D+01 Coeff: 0.762D-03 0.119D-02-0.748D-04 0.137D-04 0.211D-03 0.548D-03 Coeff: 0.206D-03-0.325D-02-0.562D-02 0.106D-01 0.837D-01 0.271D+00 Coeff: 0.108D+01 0.338D+01-0.456D+01 0.747D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=2.98D-04 MaxDP=8.99D-03 DE=-2.32D-03 OVMax= 7.94D-03 Cycle 17 Pass 1 IDiag 1: E= -1486.52819246994 Delta-E= -0.000661202101 Rises=F Damp=F DIIS: error= 2.72D-04 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1486.52819246994 IErMin=17 ErrMin= 2.72D-04 ErrMax= 2.72D-04 EMaxC= 1.00D-01 BMatC= 4.95D-05 BMatP= 3.33D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.72D-03 Coeff-Com: 0.169D-02-0.218D-05-0.154D-04 0.265D-04 0.146D-03-0.743D-04 Coeff-Com: 0.126D-02-0.113D-02-0.100D-02-0.452D-02-0.380D-02 0.111D+00 Coeff-Com: 0.572D+00 0.210D+01-0.270D+01 0.505D+00 0.423D+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: 0.168D-02-0.217D-05-0.154D-04 0.264D-04 0.145D-03-0.741D-04 Coeff: 0.126D-02-0.113D-02-0.100D-02-0.451D-02-0.379D-02 0.111D+00 Coeff: 0.570D+00 0.209D+01-0.270D+01 0.504D+00 0.424D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=4.80D-05 MaxDP=1.12D-03 DE=-6.61D-04 OVMax= 2.16D-03 Cycle 18 Pass 1 IDiag 1: E= -1486.52820847168 Delta-E= -0.000016001732 Rises=F Damp=F DIIS: error= 1.08D-04 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1486.52820847168 IErMin=18 ErrMin= 1.08D-04 ErrMax= 1.08D-04 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 4.95D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03 Coeff-Com: 0.187D-03 0.226D-03-0.349D-05 0.318D-05-0.366D-04 0.205D-04 Coeff-Com: 0.348D-03 0.315D-03 0.127D-02-0.833D-02-0.371D-01-0.533D-01 Coeff-Com: -0.104D+00 0.873D-01 0.661D-01 0.776D-01 0.299D+00 0.670D+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: 0.187D-03 0.226D-03-0.348D-05 0.318D-05-0.366D-04 0.205D-04 Coeff: 0.348D-03 0.315D-03 0.127D-02-0.832D-02-0.371D-01-0.533D-01 Coeff: -0.103D+00 0.872D-01 0.660D-01 0.775D-01 0.299D+00 0.670D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.92D-05 MaxDP=5.33D-04 DE=-1.60D-05 OVMax= 6.80D-04 Cycle 19 Pass 1 IDiag 1: E= -1486.52821114791 Delta-E= -0.000002676233 Rises=F Damp=F DIIS: error= 4.27D-05 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -1486.52821114791 IErMin=19 ErrMin= 4.27D-05 ErrMax= 4.27D-05 EMaxC= 1.00D-01 BMatC= 1.52D-06 BMatP= 1.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.348D-03 0.559D-04 0.225D-05-0.483D-05-0.593D-05-0.155D-04 Coeff-Com: -0.315D-03 0.566D-03 0.713D-03-0.241D-02-0.126D-01-0.419D-01 Coeff-Com: -0.166D+00-0.443D+00 0.623D+00-0.753D-01 0.776D-01 0.275D+00 Coeff-Com: 0.765D+00 Coeff: -0.348D-03 0.559D-04 0.225D-05-0.483D-05-0.593D-05-0.155D-04 Coeff: -0.315D-03 0.566D-03 0.713D-03-0.241D-02-0.126D-01-0.419D-01 Coeff: -0.166D+00-0.443D+00 0.623D+00-0.753D-01 0.776D-01 0.275D+00 Coeff: 0.765D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=9.36D-06 MaxDP=3.75D-04 DE=-2.68D-06 OVMax= 5.54D-04 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1486.52821194470 Delta-E= -0.000000796793 Rises=F Damp=F DIIS: error= 2.43D-05 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1486.52821194470 IErMin=20 ErrMin= 2.43D-05 ErrMax= 2.43D-05 EMaxC= 1.00D-01 BMatC= 3.86D-07 BMatP= 1.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-03 0.146D-04 0.721D-05 0.211D-06-0.378D-05-0.503D-05 Coeff-Com: -0.828D-04 0.145D-03 0.168D-03 0.223D-03-0.131D-02-0.112D-01 Coeff-Com: -0.546D-01-0.198D+00 0.256D+00-0.510D-01-0.373D-01-0.369D-02 Coeff-Com: 0.312D+00 0.788D+00 Coeff: -0.201D-03 0.146D-04 0.721D-05 0.211D-06-0.378D-05-0.503D-05 Coeff: -0.828D-04 0.145D-03 0.168D-03 0.223D-03-0.131D-02-0.112D-01 Coeff: -0.546D-01-0.198D+00 0.256D+00-0.510D-01-0.373D-01-0.369D-02 Coeff: 0.312D+00 0.788D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=4.95D-06 MaxDP=2.05D-04 DE=-7.97D-07 OVMax= 3.15D-04 Cycle 21 Pass 1 IDiag 1: E= -1486.52821209034 Delta-E= -0.000000145640 Rises=F Damp=F DIIS: error= 1.66D-05 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1486.52821209034 IErMin=20 ErrMin= 1.66D-05 ErrMax= 1.66D-05 EMaxC= 1.00D-01 BMatC= 1.86D-07 BMatP= 3.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.526D-05-0.140D-04-0.839D-06 0.601D-06 0.458D-06 0.889D-04 Coeff-Com: -0.701D-04-0.971D-04 0.801D-03 0.206D-02 0.568D-02 0.178D-01 Coeff-Com: 0.960D-02-0.282D-01-0.125D-01-0.589D-01-0.857D-01-0.398D-01 Coeff-Com: 0.591D+00 0.598D+00 Coeff: -0.526D-05-0.140D-04-0.839D-06 0.601D-06 0.458D-06 0.889D-04 Coeff: -0.701D-04-0.971D-04 0.801D-03 0.206D-02 0.568D-02 0.178D-01 Coeff: 0.960D-02-0.282D-01-0.125D-01-0.589D-01-0.857D-01-0.398D-01 Coeff: 0.591D+00 0.598D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=2.97D-06 MaxDP=1.47D-04 DE=-1.46D-07 OVMax= 2.09D-04 Cycle 22 Pass 1 IDiag 1: E= -1486.52821217432 Delta-E= -0.000000083977 Rises=F Damp=F DIIS: error= 3.84D-06 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1486.52821217432 IErMin=20 ErrMin= 3.84D-06 ErrMax= 3.84D-06 EMaxC= 1.00D-01 BMatC= 1.36D-08 BMatP= 1.86D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.284D-04-0.160D-05-0.768D-06 0.146D-05 0.381D-04-0.612D-04 Coeff-Com: -0.663D-04 0.321D-03 0.114D-02 0.325D-02 0.133D-01 0.306D-01 Coeff-Com: -0.449D-01 0.372D-02-0.110D-01-0.284D-01-0.566D-01 0.568D-01 Coeff-Com: 0.198D+00 0.834D+00 Coeff: 0.284D-04-0.160D-05-0.768D-06 0.146D-05 0.381D-04-0.612D-04 Coeff: -0.663D-04 0.321D-03 0.114D-02 0.325D-02 0.133D-01 0.306D-01 Coeff: -0.449D-01 0.372D-02-0.110D-01-0.284D-01-0.566D-01 0.568D-01 Coeff: 0.198D+00 0.834D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=9.54D-07 MaxDP=3.54D-05 DE=-8.40D-08 OVMax= 5.95D-05 Cycle 23 Pass 1 IDiag 1: E= -1486.52821218064 Delta-E= -0.000000006321 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1486.52821218064 IErMin=20 ErrMin= 1.39D-06 ErrMax= 1.39D-06 EMaxC= 1.00D-01 BMatC= 4.02D-09 BMatP= 1.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-04 0.231D-06 0.393D-06 0.399D-05-0.249D-04-0.282D-04 Coeff-Com: 0.108D-03 0.610D-03 0.979D-03 0.413D-02 0.131D-01-0.181D-01 Coeff-Com: 0.370D-02 0.278D-02-0.273D-02-0.244D-01-0.620D-01 0.256D-01 Coeff-Com: 0.473D+00 0.583D+00 Coeff: 0.158D-04 0.231D-06 0.393D-06 0.399D-05-0.249D-04-0.282D-04 Coeff: 0.108D-03 0.610D-03 0.979D-03 0.413D-02 0.131D-01-0.181D-01 Coeff: 0.370D-02 0.278D-02-0.273D-02-0.244D-01-0.620D-01 0.256D-01 Coeff: 0.473D+00 0.583D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=4.28D-07 MaxDP=1.13D-05 DE=-6.32D-09 OVMax= 1.82D-05 Cycle 24 Pass 1 IDiag 1: E= -1486.52821218172 Delta-E= -0.000000001075 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1486.52821218172 IErMin=20 ErrMin= 1.25D-06 ErrMax= 1.25D-06 EMaxC= 1.00D-01 BMatC= 2.29D-09 BMatP= 4.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.270D-05-0.412D-06-0.615D-05 0.363D-05 0.258D-05-0.441D-04 Coeff-Com: 0.213D-04-0.431D-03-0.150D-02-0.192D-03 0.146D-02 0.186D-02 Coeff-Com: 0.647D-02 0.882D-02 0.250D-05-0.775D-01-0.518D-01 0.826D-01 Coeff-Com: 0.528D+00 0.502D+00 Coeff: 0.270D-05-0.412D-06-0.615D-05 0.363D-05 0.258D-05-0.441D-04 Coeff: 0.213D-04-0.431D-03-0.150D-02-0.192D-03 0.146D-02 0.186D-02 Coeff: 0.647D-02 0.882D-02 0.250D-05-0.775D-01-0.518D-01 0.826D-01 Coeff: 0.528D+00 0.502D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=2.56D-07 MaxDP=5.94D-06 DE=-1.08D-09 OVMax= 1.16D-05 Cycle 25 Pass 1 IDiag 1: E= -1486.52821218230 Delta-E= -0.000000000580 Rises=F Damp=F DIIS: error= 3.54D-07 at cycle 25 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1486.52821218230 IErMin=20 ErrMin= 3.54D-07 ErrMax= 3.54D-07 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 2.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-06 0.893D-06 0.442D-05 0.609D-05-0.558D-04-0.204D-03 Coeff-Com: -0.272D-03-0.616D-03 0.148D-03 0.782D-03 0.571D-03 0.205D-02 Coeff-Com: 0.355D-02 0.172D-02-0.237D-01-0.214D-01-0.162D-01 0.141D+00 Coeff-Com: 0.187D+00 0.725D+00 Coeff: -0.241D-06 0.893D-06 0.442D-05 0.609D-05-0.558D-04-0.204D-03 Coeff: -0.272D-03-0.616D-03 0.148D-03 0.782D-03 0.571D-03 0.205D-02 Coeff: 0.355D-02 0.172D-02-0.237D-01-0.214D-01-0.162D-01 0.141D+00 Coeff: 0.187D+00 0.725D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=8.39D-08 MaxDP=3.05D-06 DE=-5.80D-10 OVMax= 4.89D-06 Cycle 26 Pass 1 IDiag 1: E= -1486.52821218234 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 1.71D-07 at cycle 26 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1486.52821218234 IErMin=20 ErrMin= 1.71D-07 ErrMax= 1.71D-07 EMaxC= 1.00D-01 BMatC= 3.80D-11 BMatP= 1.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.973D-06 0.159D-05 0.186D-05-0.135D-04-0.416D-04-0.177D-04 Coeff-Com: -0.263D-04 0.983D-04-0.271D-06-0.117D-04 0.856D-04 0.349D-03 Coeff-Com: 0.751D-03 0.205D-03-0.223D-02-0.191D-01-0.239D-01-0.498D-02 Coeff-Com: 0.317D+00 0.732D+00 Coeff: -0.973D-06 0.159D-05 0.186D-05-0.135D-04-0.416D-04-0.177D-04 Coeff: -0.263D-04 0.983D-04-0.271D-06-0.117D-04 0.856D-04 0.349D-03 Coeff: 0.751D-03 0.205D-03-0.223D-02-0.191D-01-0.239D-01-0.498D-02 Coeff: 0.317D+00 0.732D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=4.24D-08 MaxDP=8.75D-07 DE=-4.05D-11 OVMax= 2.37D-06 Cycle 27 Pass 1 IDiag 1: E= -1486.52821218235 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 3.33D-08 at cycle 27 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -1486.52821218235 IErMin=20 ErrMin= 3.33D-08 ErrMax= 3.33D-08 EMaxC= 1.00D-01 BMatC= 1.97D-12 BMatP= 3.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.834D-06-0.692D-07 0.216D-05 0.982D-05 0.261D-04 0.409D-04 Coeff-Com: -0.766D-04 0.954D-05-0.828D-04-0.231D-03-0.425D-03 0.137D-03 Coeff-Com: 0.319D-02 0.207D-02-0.395D-02-0.251D-01-0.243D-01 0.585D-02 Coeff-Com: 0.153D+00 0.890D+00 Coeff: -0.834D-06-0.692D-07 0.216D-05 0.982D-05 0.261D-04 0.409D-04 Coeff: -0.766D-04 0.954D-05-0.828D-04-0.231D-03-0.425D-03 0.137D-03 Coeff: 0.319D-02 0.207D-02-0.395D-02-0.251D-01-0.243D-01 0.585D-02 Coeff: 0.153D+00 0.890D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.51D-08 MaxDP=2.67D-07 DE=-1.77D-11 OVMax= 9.97D-07 Cycle 28 Pass 1 IDiag 1: E= -1486.52821218235 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.91D-09 at cycle 28 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -1486.52821218235 IErMin=20 ErrMin= 6.91D-09 ErrMax= 6.91D-09 EMaxC= 1.00D-01 BMatC= 8.45D-14 BMatP= 1.97D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.741D-07 0.208D-06-0.448D-07-0.166D-05-0.536D-05-0.127D-04 Coeff-Com: 0.180D-04-0.805D-05-0.136D-04-0.315D-04 0.476D-06 0.215D-03 Coeff-Com: 0.208D-03 0.495D-03-0.253D-02-0.248D-02-0.113D-01-0.108D-01 Coeff-Com: 0.126D+00 0.900D+00 Coeff: -0.741D-07 0.208D-06-0.448D-07-0.166D-05-0.536D-05-0.127D-04 Coeff: 0.180D-04-0.805D-05-0.136D-04-0.315D-04 0.476D-06 0.215D-03 Coeff: 0.208D-03 0.495D-03-0.253D-02-0.248D-02-0.113D-01-0.108D-01 Coeff: 0.126D+00 0.900D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=3.84D-09 MaxDP=1.07D-07 DE= 0.00D+00 OVMax= 4.88D-07 SCF Done: E(UB+HF-LYP) = -1486.52821218 A.U. after 28 cycles Convg = 0.3844D-08 -V/T = 2.4791 S**2 = 0.7550 KE= 1.005009750528D+03 PE=-7.026760599670D+03 EE= 2.836475390717D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Leave Link 502 at Sat Apr 12 23:53:43 2008, MaxMem= 1258291200 cpu: 277.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19450 -10.28132 -4.32504 -4.32488 -4.31730 Alpha occ. eigenvalues -- -4.30784 -4.29898 -4.29868 -4.28599 -2.83535 Alpha occ. eigenvalues -- -2.83488 -2.83058 -2.83020 -2.83016 -2.82956 Alpha occ. eigenvalues -- -2.82508 -2.82477 -2.82365 -2.81632 -2.81547 Alpha occ. eigenvalues -- -2.81407 -2.80826 -2.80796 -2.80587 -2.80556 Alpha occ. eigenvalues -- -2.80438 -2.80406 -2.79557 -2.79275 -2.79191 Alpha occ. eigenvalues -- -1.09477 -0.55409 -0.44140 -0.43761 -0.41265 Alpha occ. eigenvalues -- -0.36607 -0.34007 -0.33890 -0.32849 -0.32178 Alpha occ. eigenvalues -- -0.32045 -0.32020 -0.31455 -0.31389 -0.31125 Alpha occ. eigenvalues -- -0.30424 -0.30341 -0.30026 -0.29978 -0.29769 Alpha occ. eigenvalues -- -0.29628 -0.28816 -0.28586 -0.28312 -0.28234 Alpha occ. eigenvalues -- -0.27970 -0.27672 -0.27631 -0.27557 -0.27541 Alpha occ. eigenvalues -- -0.27471 -0.27150 -0.27078 -0.26579 -0.26540 Alpha occ. eigenvalues -- -0.26386 -0.26343 -0.26322 -0.26176 -0.25860 Alpha occ. eigenvalues -- -0.25240 -0.21903 -0.20560 -0.15225 Alpha virt. eigenvalues -- -0.09527 -0.08999 -0.08416 -0.06108 -0.05984 Alpha virt. eigenvalues -- -0.02977 -0.01695 -0.01263 -0.01224 0.00919 Alpha virt. eigenvalues -- 0.01380 0.02019 0.02902 0.03068 0.03544 Alpha virt. eigenvalues -- 0.03935 0.04214 0.04337 0.04597 0.05502 Alpha virt. eigenvalues -- 0.05661 0.05671 0.06587 0.07070 0.07172 Alpha virt. eigenvalues -- 0.07725 0.08082 0.08378 0.08750 0.10002 Alpha virt. eigenvalues -- 0.10299 0.10665 0.11039 0.12819 0.13835 Alpha virt. eigenvalues -- 0.14939 0.18730 0.21667 0.22292 0.22448 Alpha virt. eigenvalues -- 0.22935 0.23924 0.25939 0.26421 0.27569 Alpha virt. eigenvalues -- 0.29418 0.29844 0.30622 0.41668 0.41832 Alpha virt. eigenvalues -- 0.53083 0.62599 0.63906 0.65344 0.66013 Alpha virt. eigenvalues -- 0.66365 0.69964 0.70943 0.71188 0.74882 Alpha virt. eigenvalues -- 0.75933 0.78262 0.80586 0.81372 0.83442 Alpha virt. eigenvalues -- 0.85470 0.86203 0.86945 0.87544 0.87887 Alpha virt. eigenvalues -- 0.89931 0.94772 0.96731 0.98763 0.99220 Alpha virt. eigenvalues -- 1.03977 1.05036 1.06811 1.10222 1.17577 Alpha virt. eigenvalues -- 1.17660 1.18492 1.21597 1.25541 1.25786 Alpha virt. eigenvalues -- 1.27934 1.28964 1.29713 1.31999 1.32730 Alpha virt. eigenvalues -- 1.61485 1.76005 1.94004 1.97117 2.13774 Alpha virt. eigenvalues -- 2.75292 3.37553 6.48806 Beta occ. eigenvalues -- -19.18625 -10.27707 -4.32470 -4.32456 -4.31708 Beta occ. eigenvalues -- -4.30742 -4.29891 -4.29860 -4.28563 -2.83461 Beta occ. eigenvalues -- -2.83409 -2.83100 -2.83053 -2.82983 -2.82932 Beta occ. eigenvalues -- -2.82483 -2.82465 -2.82331 -2.81626 -2.81485 Beta occ. eigenvalues -- -2.81340 -2.80828 -2.80799 -2.80593 -2.80562 Beta occ. eigenvalues -- -2.80426 -2.80394 -2.79551 -2.79223 -2.79134 Beta occ. eigenvalues -- -1.07878 -0.53590 -0.43269 -0.40488 -0.39752 Beta occ. eigenvalues -- -0.36526 -0.33943 -0.33775 -0.32778 -0.32073 Beta occ. eigenvalues -- -0.31996 -0.31854 -0.31403 -0.31312 -0.30888 Beta occ. eigenvalues -- -0.30332 -0.30304 -0.29950 -0.29937 -0.29576 Beta occ. eigenvalues -- -0.29528 -0.28787 -0.28456 -0.28179 -0.28162 Beta occ. eigenvalues -- -0.27922 -0.27631 -0.27586 -0.27505 -0.27440 Beta occ. eigenvalues -- -0.27423 -0.27109 -0.27025 -0.26502 -0.26486 Beta occ. eigenvalues -- -0.26371 -0.26277 -0.26212 -0.26065 -0.25826 Beta occ. eigenvalues -- -0.25085 -0.21468 -0.20435 Beta virt. eigenvalues -- -0.09380 -0.08853 -0.08686 -0.08315 -0.05700 Beta virt. eigenvalues -- -0.05078 -0.01964 -0.01667 -0.00818 -0.00544 Beta virt. eigenvalues -- 0.01182 0.01540 0.02076 0.02956 0.03105 Beta virt. eigenvalues -- 0.03582 0.03944 0.04357 0.04462 0.04842 Beta virt. eigenvalues -- 0.05535 0.05689 0.05886 0.06688 0.07078 Beta virt. eigenvalues -- 0.07361 0.07852 0.08110 0.08497 0.08873 Beta virt. eigenvalues -- 0.10096 0.10321 0.10698 0.11114 0.12990 Beta virt. eigenvalues -- 0.14553 0.15200 0.19164 0.21901 0.22391 Beta virt. eigenvalues -- 0.22579 0.23111 0.24278 0.26120 0.26582 Beta virt. eigenvalues -- 0.27761 0.29626 0.30098 0.30832 0.42061 Beta virt. eigenvalues -- 0.43080 0.53755 0.62676 0.64077 0.66085 Beta virt. eigenvalues -- 0.66245 0.66659 0.70087 0.71210 0.72037 Beta virt. eigenvalues -- 0.75176 0.76174 0.78658 0.80801 0.81539 Beta virt. eigenvalues -- 0.83761 0.85697 0.86314 0.87180 0.88087 Beta virt. eigenvalues -- 0.88167 0.90106 0.95077 0.96912 0.98912 Beta virt. eigenvalues -- 0.99338 1.04137 1.05199 1.07032 1.10405 Beta virt. eigenvalues -- 1.17704 1.17939 1.18812 1.21823 1.25772 Beta virt. eigenvalues -- 1.25960 1.28137 1.29154 1.29828 1.32241 Beta virt. eigenvalues -- 1.32912 1.61601 1.76868 1.94049 1.97338 Beta virt. eigenvalues -- 2.13858 2.75406 3.37993 6.48930 Alpha Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -19.19450 -10.28132 -4.32504 -4.32488 -4.31730 1 1 Cu 1S -0.00002 0.00030 0.00293 -0.00163 0.00254 2 2S -0.00003 0.00045 -0.00032 0.00058 -0.00075 3 3S -0.00061 0.00047 -0.00087 -0.00049 -0.00483 4 4PX 0.00000 -0.00001 0.00001 -0.00001 0.00001 5 4PY 0.00000 -0.00001 0.00010 -0.00009 0.00004 6 4PZ 0.00000 0.00000 0.00003 -0.00003 0.00007 7 5PX 0.00003 0.00030 -0.00094 0.00067 0.00011 8 5PY 0.00014 -0.00062 0.00020 -0.00022 0.00072 9 5PZ 0.00005 -0.00009 -0.00002 0.00026 0.00171 10 6PX -0.00046 -0.00040 0.00082 0.00011 0.00027 11 6PY 0.00031 0.00005 0.00008 0.00002 0.00131 12 6PZ -0.00031 -0.00016 0.00113 -0.00041 0.00021 13 7D 0 0.00000 0.00001 0.00005 -0.00003 -0.00004 14 7D+1 0.00000 0.00000 -0.00001 0.00001 0.00001 15 7D-1 0.00000 0.00000 -0.00003 0.00001 -0.00002 16 7D+2 0.00000 0.00000 0.00011 -0.00004 0.00000 17 7D-2 0.00000 0.00002 0.00000 0.00000 0.00000 18 8D 0 0.00000 -0.00004 -0.00021 0.00010 0.00002 19 8D+1 0.00000 0.00000 0.00006 -0.00005 -0.00006 20 8D-1 0.00000 -0.00002 0.00013 0.00000 -0.00003 21 8D+2 0.00001 -0.00002 -0.00045 0.00012 0.00004 22 8D-2 -0.00001 -0.00011 0.00007 -0.00006 -0.00001 23 2 Cu 1S -0.00007 -0.00016 0.01167 0.00273 1.00171 24 2S -0.00009 -0.00033 -0.00104 -0.00026 0.00875 25 3S 0.00010 -0.00197 0.00458 0.00109 0.01409 26 4PX 0.00000 0.00000 0.00002 0.00006 -0.00021 27 4PY 0.00001 0.00000 0.00018 0.00008 0.00460 28 4PZ -0.00001 0.00000 -0.00012 0.00006 -0.00179 29 5PX -0.00002 0.00020 -0.00047 0.00066 -0.00229 30 5PY 0.00006 0.00056 -0.00012 0.00044 -0.00245 31 5PZ -0.00002 -0.00036 -0.00004 0.00107 0.00255 32 6PX 0.00078 -0.00002 -0.00150 -0.00070 -0.00052 33 6PY -0.00058 -0.00005 0.00102 -0.00004 -0.00283 34 6PZ -0.00031 0.00005 0.00074 -0.00043 0.00149 35 7D 0 0.00000 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0.00028 -0.00013 -0.00014 -0.00061 66 8D-2 0.00179 0.00036 -0.00029 0.00095 0.00039 67 4 Cu 1S -0.00230 0.00203 -0.00045 -0.00055 -0.00089 68 2S -0.00100 0.00219 0.00043 -0.00076 0.00061 69 3S 0.00509 -0.02959 -0.00437 0.02498 -0.04729 70 4PX 0.14350 0.56559 0.76291 -0.04366 0.14007 71 4PY 0.59016 -0.22531 -0.14095 0.07113 -0.08538 72 4PZ 0.04315 0.36162 -0.45529 -0.47843 0.63566 73 5PX 0.00258 0.01680 0.01843 -0.00387 0.00863 74 5PY 0.01312 -0.00640 -0.00700 -0.00180 -0.00084 75 5PZ 0.00035 0.01279 -0.01024 -0.01532 0.02243 76 6PX -0.00323 -0.00634 -0.01518 0.00183 0.00406 77 6PY -0.01284 -0.00224 0.00896 0.00263 -0.00880 78 6PZ -0.00387 0.00140 0.01201 -0.00056 -0.00123 79 7D 0 -0.00030 0.00017 -0.00053 -0.00027 0.00027 80 7D+1 -0.00005 0.00072 0.00009 -0.00037 0.00031 81 7D-1 0.00038 0.00009 -0.00048 -0.00027 0.00021 82 7D+2 -0.00030 0.00059 0.00076 0.00001 0.00005 83 7D-2 0.00024 0.00031 0.00024 -0.00005 -0.00005 84 8D 0 0.00086 -0.00023 0.00048 -0.00030 0.00002 85 8D+1 0.00084 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0.00002 0.00001 0.00009 0.00003 -0.00008 106 8D 0 -0.00015 -0.00018 0.00057 -0.00051 -0.00083 107 8D+1 0.00038 -0.00110 -0.00108 -0.00091 0.00010 108 8D-1 -0.00033 0.00003 0.00045 0.00000 0.00012 109 8D+2 0.00046 0.00073 0.00001 0.00119 0.00029 110 8D-2 -0.00023 -0.00023 -0.00038 -0.00029 0.00039 111 6 Cu 1S 0.00198 0.00203 -0.00031 -0.00078 0.00070 112 2S 0.00036 0.00214 -0.00080 0.00007 -0.00078 113 3S -0.00679 -0.02798 0.02037 0.00216 0.05092 114 4PX 0.24380 0.04357 -0.07066 0.77305 0.53317 115 4PY -0.48900 -0.54698 0.31000 -0.03818 0.48673 116 4PZ 0.56938 -0.42515 0.28628 -0.39119 0.19885 117 5PX 0.00535 -0.00048 0.00056 0.02011 0.01748 118 5PY -0.01115 -0.01702 0.00872 -0.00406 0.01627 119 5PZ 0.01100 -0.01301 0.00999 -0.00654 0.01198 120 6PX -0.00767 -0.00356 0.00983 -0.01635 -0.00710 121 6PY 0.00689 0.00015 -0.00197 0.00535 0.00832 122 6PZ -0.01081 0.00609 -0.00488 0.00392 -0.00149 123 7D 0 -0.00035 0.00059 -0.00035 0.00051 0.00003 124 7D+1 -0.00039 0.00022 -0.00003 -0.00079 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0.00310 164 9 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 165 2S -0.00001 0.00015 -0.00002 -0.00004 -0.00001 166 3S 0.00041 -0.00090 -0.00013 -0.00013 0.00003 167 4PX -0.00021 -0.00007 -0.00010 -0.00013 0.00008 168 4PY -0.00004 0.00005 -0.00010 -0.00014 0.00004 169 4PZ -0.00038 0.00003 0.00007 0.00016 0.00014 170 5PX 0.00172 0.00030 0.00074 0.00073 -0.00047 171 5PY 0.00078 -0.00188 0.00085 0.00118 -0.00018 172 5PZ 0.00280 0.00058 -0.00035 -0.00122 -0.00089 16 17 18 19 20 O O O O O EIGENVALUES -- -2.82508 -2.82477 -2.82365 -2.81632 -2.81547 1 1 Cu 1S -0.00063 -0.00169 -0.00143 -0.00132 -0.00155 2 2S -0.00009 -0.00200 -0.00072 -0.00122 -0.00040 3 3S 0.00097 -0.01079 -0.00563 -0.00461 -0.00127 4 4PX -0.00233 -0.00277 -0.00043 -0.01971 -0.05733 5 4PY -0.00393 -0.00603 -0.00998 -0.01987 -0.04512 6 4PZ -0.01084 -0.00906 -0.02189 -0.01894 -0.03637 7 5PX 0.00087 0.00078 -0.00184 0.00258 0.00094 8 5PY -0.00227 0.00185 -0.00047 -0.00039 -0.00223 9 5PZ 0.00050 0.00443 0.00240 0.00088 -0.00254 10 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0.01166 -0.01378 0.00580 85 8D+1 0.00156 0.00630 -0.01995 -0.00602 -0.00051 86 8D-1 0.00299 0.00817 -0.02340 -0.01299 0.01309 87 8D+2 -0.00663 -0.01911 0.01474 -0.02191 -0.02351 88 8D-2 0.01056 0.02627 -0.03110 0.01144 -0.02184 89 5 Cu 1S -0.00055 -0.00142 0.00507 -0.00013 0.00003 90 2S -0.00085 0.01704 -0.03583 0.00083 0.01438 91 3S 0.00265 0.04980 0.02458 -0.00063 -0.00383 92 4PX 0.00014 0.00498 -0.00913 -0.00065 0.00225 93 4PY 0.00004 0.00125 -0.00015 -0.00052 0.00241 94 4PZ -0.00012 -0.00397 0.00633 -0.00139 -0.00257 95 5PX 0.00228 -0.00939 -0.00565 0.00106 -0.00828 96 5PY 0.00735 0.00503 -0.00873 0.00076 -0.00458 97 5PZ -0.00472 0.00438 0.00769 0.00110 0.00781 98 6PX -0.00336 -0.01929 -0.00608 0.00101 -0.00259 99 6PY -0.00042 -0.03027 -0.03614 0.00162 0.00787 100 6PZ 0.00225 0.02601 0.02007 0.00078 -0.00164 101 7D 0 0.00007 0.00088 0.00045 0.00498 0.00175 102 7D+1 -0.00036 -0.00927 0.02399 -0.00250 -0.01049 103 7D-1 -0.00035 -0.00367 0.00478 0.00070 -0.01076 104 7D+2 0.00003 0.00444 -0.01353 -0.00222 0.00014 105 7D-2 0.00035 0.00407 -0.00341 -0.00185 0.01029 106 8D 0 -0.00046 -0.00036 0.00038 0.00063 0.00036 107 8D+1 0.00242 -0.00138 0.00719 -0.00064 -0.00649 108 8D-1 0.00226 0.00012 0.00228 0.00040 -0.00532 109 8D+2 -0.00026 0.00085 -0.00316 -0.00056 0.00060 110 8D-2 -0.00230 -0.00058 -0.00119 -0.00006 0.00432 111 6 Cu 1S -0.00335 -0.01222 0.00795 0.00602 -0.00002 112 2S 0.00850 0.10533 -0.14296 -0.05688 -0.01198 113 3S -0.01821 -0.09739 -0.03566 0.03177 -0.02695 114 4PX -0.00082 -0.01174 0.01582 -0.00036 -0.00857 115 4PY 0.00246 0.01418 -0.00201 -0.01478 0.00473 116 4PZ -0.00336 -0.03776 0.03615 0.01393 0.00720 117 5PX 0.00513 0.00804 -0.03872 -0.00176 0.00893 118 5PY -0.01337 -0.02660 -0.02200 0.01597 -0.01249 119 5PZ 0.01351 0.03064 -0.05740 -0.01047 -0.01113 120 6PX 0.00170 -0.04329 -0.02834 -0.00851 0.02798 121 6PY -0.00625 -0.00546 0.03594 0.03033 -0.00555 122 6PZ 0.00281 -0.04350 -0.03107 -0.02252 0.00012 123 7D 0 0.00024 0.06266 -0.10656 -0.01977 -0.07229 124 7D+1 0.00002 0.03910 -0.08905 0.00471 0.05769 125 7D-1 -0.00206 -0.05450 0.05532 0.09420 -0.01485 126 7D+2 -0.00101 -0.00785 -0.00152 0.04641 0.00685 127 7D-2 -0.00024 -0.01441 0.01916 0.00985 -0.04420 128 8D 0 0.00916 0.02262 -0.03279 -0.00047 -0.02518 129 8D+1 0.00451 0.01519 -0.03038 0.00323 0.01884 130 8D-1 -0.00964 -0.02454 0.01566 0.02654 -0.00414 131 8D+2 -0.00187 -0.00557 -0.00055 0.01550 0.00226 132 8D-2 -0.00251 -0.00578 0.00585 0.00167 -0.01488 133 7 Cu 1S 0.00057 -0.00031 0.00348 -0.00007 0.00083 134 2S 0.00013 0.01667 -0.03945 0.00075 -0.01986 135 3S -0.01260 0.03663 0.08897 -0.00181 0.00933 136 4PX 0.00004 -0.00341 0.00757 -0.00111 0.00232 137 4PY -0.00020 0.00412 -0.00690 -0.00047 -0.00414 138 4PZ 0.00005 0.00057 -0.00226 -0.00136 0.00023 139 5PX -0.00157 0.00979 0.01118 0.00040 -0.00311 140 5PY 0.00601 -0.00524 -0.00426 0.00055 0.00278 141 5PZ -0.00160 -0.00451 -0.00621 0.00110 0.00063 142 6PX -0.00427 0.01162 0.03173 0.00219 0.00416 143 6PY -0.00311 -0.03115 -0.03238 0.00316 -0.00695 144 6PZ 0.00392 0.00545 -0.00698 0.00461 0.00007 145 7D 0 -0.00018 -0.00491 0.01132 -0.00295 0.00949 146 7D+1 0.00009 -0.00017 0.00461 0.00355 -0.00055 147 7D-1 -0.00015 -0.00002 -0.00520 -0.00441 0.00510 148 7D+2 -0.00033 -0.00360 0.00096 0.00489 0.01166 149 7D-2 -0.00019 -0.00765 0.02101 -0.00110 0.01135 150 8D 0 0.00129 -0.00065 0.00357 -0.00118 0.00406 151 8D+1 -0.00068 -0.00045 0.00165 0.00102 -0.00001 152 8D-1 0.00106 0.00070 -0.00044 -0.00115 0.00229 153 8D+2 0.00234 0.00042 0.00116 0.00139 0.00491 154 8D-2 0.00135 -0.00148 0.00579 -0.00010 0.00480 155 8 C 1S -0.11114 -0.17751 0.02777 -0.00115 0.00797 156 2S 0.23486 0.39952 -0.02351 0.00160 -0.01617 157 3S 0.04669 0.33854 -0.11465 0.00414 -0.01960 158 4PX -0.01993 0.01933 -0.07405 0.22911 0.32849 159 4PY -0.20138 0.07030 -0.38509 0.14695 -0.16594 160 4PZ 0.09621 -0.04300 0.22413 0.32352 -0.15777 161 5PX 0.00120 0.00931 -0.00325 0.05361 0.08172 162 5PY 0.03906 0.07724 0.00178 0.03222 -0.02995 163 5PZ -0.01674 -0.03859 0.00502 0.07742 -0.04387 164 9 O 1S -0.21342 0.11145 0.05953 -0.00160 0.00389 165 2S 0.46923 -0.25425 -0.12067 0.00323 -0.00728 166 3S 0.33952 -0.30735 -0.24581 0.00677 -0.01891 167 4PX 0.01972 0.03391 0.00945 0.31092 0.49676 168 4PY 0.19009 0.27248 0.46147 0.17335 -0.13904 169 4PZ -0.09174 -0.13584 -0.17556 0.45702 -0.28439 170 5PX 0.00000 0.00870 -0.00179 0.10973 0.19328 171 5PY -0.00714 0.07201 0.11388 0.06243 -0.05973 172 5PZ 0.00291 -0.03554 -0.03851 0.16047 -0.10836 36 37 38 39 40 O O O O O EIGENVALUES -- -0.36607 -0.34007 -0.33890 -0.32849 -0.32178 1 1 Cu 1S -0.00820 0.00119 -0.00237 -0.00220 0.00105 2 2S 0.11218 -0.05857 0.10483 -0.07531 0.04391 3 3S -0.02775 -0.02984 0.07023 -0.11714 0.05916 4 4PX 0.00876 -0.00536 0.00547 -0.00077 0.01072 5 4PY 0.01709 -0.00938 0.01940 -0.00711 0.00603 6 4PZ 0.01707 -0.00830 0.01411 -0.01011 -0.00235 7 5PX -0.00956 -0.00198 -0.02422 0.00831 -0.01999 8 5PY -0.01225 0.02433 -0.04366 0.03055 -0.02807 9 5PZ -0.00543 0.02440 -0.04150 0.03655 0.00547 10 6PX -0.01633 0.00541 0.01708 0.00351 0.01729 11 6PY 0.01822 -0.02662 0.03954 0.01512 -0.00734 12 6PZ -0.00753 -0.00611 0.03020 0.00429 -0.01936 13 7D 0 0.02220 0.00629 0.00049 -0.04587 -0.08816 14 7D+1 0.04258 -0.03532 0.06162 0.00682 0.12824 15 7D-1 0.10475 -0.09409 0.17174 -0.05332 -0.08992 16 7D+2 -0.03759 0.03406 -0.11078 0.01855 -0.00067 17 7D-2 0.05781 -0.04559 0.05910 0.02682 0.12100 18 8D 0 0.00646 0.00259 0.00078 -0.01740 -0.02992 19 8D+1 0.01428 -0.01103 0.02535 0.00308 0.04516 20 8D-1 0.03592 -0.03667 0.06397 -0.01840 -0.03231 21 8D+2 -0.01507 0.01216 -0.04079 0.00574 -0.00164 22 8D-2 0.02035 -0.01607 0.02353 0.00896 0.04256 23 2 Cu 1S -0.01133 -0.00017 0.00001 0.00025 -0.00402 24 2S 0.26229 0.00983 0.00047 -0.11624 -0.03503 25 3S 0.13285 0.05344 0.00044 0.01196 -0.24026 26 4PX 0.02396 -0.01809 -0.01443 0.00210 0.00386 27 4PY 0.03097 0.01841 -0.00905 -0.00672 -0.00854 28 4PZ -0.02917 0.00442 -0.02156 0.00153 0.00133 29 5PX -0.05584 -0.00261 0.00622 0.00768 0.00621 30 5PY -0.07830 -0.01293 0.00412 0.02270 0.04477 31 5PZ 0.07052 0.00684 0.01056 -0.01496 -0.02556 32 6PX 0.06252 -0.07046 -0.04255 0.03434 0.00329 33 6PY -0.00255 0.05393 -0.02723 -0.01548 0.01351 34 6PZ -0.04321 0.02507 -0.06389 -0.01776 -0.00789 35 7D 0 0.00086 -0.16125 0.37592 0.03319 -0.10121 36 7D+1 -0.09501 0.10244 -0.08693 -0.18963 -0.25695 37 7D-1 -0.10135 -0.14268 -0.04689 -0.22148 0.06329 38 7D+2 -0.01282 -0.32745 -0.09832 -0.01725 0.14156 39 7D-2 0.07664 -0.15975 -0.18957 0.21823 -0.17374 40 8D 0 0.00004 -0.05517 0.12706 0.01150 -0.03554 41 8D+1 -0.03548 0.03415 -0.02974 -0.06514 -0.08726 42 8D-1 -0.03856 -0.04868 -0.01540 -0.07523 0.01996 43 8D+2 -0.00566 -0.11119 -0.03362 -0.00516 0.04595 44 8D-2 0.02854 -0.05466 -0.06379 0.07438 -0.05992 45 3 Cu 1S -0.00823 0.00120 0.00237 -0.00225 0.00081 46 2S 0.11220 -0.05982 -0.10435 -0.07481 0.04108 47 3S -0.02985 -0.03168 -0.07056 -0.11714 0.04474 48 4PX -0.01624 0.00792 0.01579 0.01037 0.00481 49 4PY 0.00161 -0.00131 -0.00609 0.00000 0.00257 50 4PZ -0.01988 0.01139 0.01770 0.00658 -0.01094 51 5PX 0.00432 -0.03025 -0.03828 -0.03716 -0.00723 52 5PY -0.00324 0.00755 0.00431 0.00219 -0.01800 53 5PZ 0.01505 -0.01711 -0.05195 -0.03040 0.02691 54 6PX -0.00776 0.01712 0.03087 -0.00750 0.02693 55 6PY 0.02378 -0.01966 -0.00852 0.00861 -0.00036 56 6PZ 0.00609 0.01053 0.04116 -0.01079 -0.00696 57 7D 0 0.05416 -0.05583 -0.05832 0.03473 0.14353 58 7D+1 0.10843 -0.08959 -0.18435 -0.04569 0.00244 59 7D-1 -0.01819 0.02135 0.05861 -0.00931 -0.02243 60 7D+2 0.05369 -0.03888 -0.05861 -0.04827 -0.14584 61 7D-2 -0.00815 0.02927 0.06161 0.00465 0.03279 62 8D 0 0.01855 -0.02005 -0.02352 0.01245 0.04950 63 8D+1 0.03783 -0.03258 -0.07016 -0.01555 0.00146 64 8D-1 -0.00839 0.00812 0.02090 -0.00343 -0.00863 65 8D+2 0.01761 -0.01671 -0.02112 -0.01785 -0.05174 66 8D-2 -0.00361 0.01235 0.02151 0.00031 0.01251 67 4 Cu 1S -0.00466 -0.00057 0.00022 0.00082 -0.00011 68 2S 0.13855 0.04963 0.08804 -0.00767 0.01413 69 3S 0.05230 0.11430 0.17243 0.12371 -0.07960 70 4PX 0.00980 -0.00489 0.00611 0.01295 0.00212 71 4PY -0.03028 0.00824 -0.01901 0.00694 0.00235 72 4PZ 0.02664 0.02034 0.00612 -0.00004 -0.00238 73 5PX -0.02840 -0.02096 -0.03777 -0.02340 0.00185 74 5PY 0.00340 -0.00310 0.03299 0.01349 -0.02006 75 5PZ -0.04041 -0.04792 -0.06744 -0.02746 0.00904 76 6PX 0.01806 -0.01486 -0.02403 0.02269 -0.01564 77 6PY 0.03166 0.01710 -0.02358 0.00795 0.00296 78 6PZ 0.03919 0.01143 -0.01049 -0.00118 0.01547 79 7D 0 0.13162 0.38874 -0.10533 -0.02413 0.03967 80 7D+1 0.08569 -0.00359 0.00981 0.36162 -0.04153 81 7D-1 -0.15182 0.07677 -0.12498 0.06973 0.41205 82 7D+2 0.01958 0.07815 -0.16913 0.25762 0.03445 83 7D-2 -0.19939 0.08602 -0.16365 -0.01888 -0.18220 84 8D 0 0.04158 0.13020 -0.03474 -0.00590 0.01566 85 8D+1 0.03025 0.00098 0.00699 0.12072 -0.01430 86 8D-1 -0.04846 0.02691 -0.04239 0.02113 0.13847 87 8D+2 0.00378 0.02516 -0.05774 0.08912 0.01000 88 8D-2 -0.06263 0.02804 -0.05535 -0.00814 -0.06072 89 5 Cu 1S -0.00938 -0.00386 0.00002 -0.00054 0.00474 90 2S 0.08871 0.09862 -0.00096 -0.09769 0.04411 91 3S -0.06581 0.00900 -0.00009 -0.16661 0.17496 92 4PX 0.01769 0.02174 -0.00105 -0.01452 0.00512 93 4PY -0.01032 -0.00673 -0.00050 0.01048 0.00168 94 4PZ -0.00785 -0.01222 -0.00111 0.00566 -0.00395 95 5PX 0.00318 -0.04113 -0.01109 0.06536 -0.03499 96 5PY 0.00190 0.01775 -0.00678 -0.02162 0.00599 97 5PZ -0.00279 0.02090 -0.01677 -0.03583 0.02181 98 6PX 0.00396 0.05131 0.01801 -0.00193 -0.02478 99 6PY -0.04217 -0.01135 0.01142 -0.00403 0.01196 100 6PZ 0.01533 -0.03037 0.02775 0.00375 0.01358 101 7D 0 -0.02830 -0.03270 0.01937 0.04286 -0.00373 102 7D+1 -0.04785 -0.13345 -0.00563 0.02052 -0.05706 103 7D-1 0.03162 0.05371 0.00132 -0.03644 -0.06758 104 7D+2 0.03969 0.11678 -0.01004 -0.01094 -0.00926 105 7D-2 -0.06355 -0.08356 -0.00751 0.08997 0.04060 106 8D 0 -0.00989 -0.01334 0.00616 0.01469 -0.00048 107 8D+1 -0.01577 -0.04983 -0.00060 0.00995 -0.02114 108 8D-1 0.00998 0.02094 -0.00144 -0.01269 -0.02591 109 8D+2 0.01225 0.04348 -0.00173 -0.00609 -0.00363 110 8D-2 -0.02147 -0.03350 -0.00315 0.03090 0.01696 111 6 Cu 1S -0.00471 -0.00053 -0.00024 0.00086 -0.00003 112 2S 0.13998 0.04824 -0.08887 -0.00598 0.01760 113 3S 0.05405 0.11494 -0.17480 0.12681 -0.07186 114 4PX -0.00735 -0.02203 -0.00387 0.00312 0.00168 115 4PY -0.04091 -0.00183 0.02014 0.00058 0.00180 116 4PZ 0.00167 -0.00449 -0.00350 -0.01436 -0.00218 117 5PX 0.02060 0.03154 -0.02914 0.00913 0.00120 118 5PY 0.03415 0.02905 -0.07428 0.03451 -0.01679 119 5PZ 0.03040 0.02857 -0.02828 0.01873 0.00555 120 6PX -0.03556 -0.02238 -0.00661 0.00922 -0.02089 121 6PY -0.00110 0.01363 0.00430 -0.00078 0.00272 122 6PZ -0.04032 0.00137 -0.03535 -0.02438 0.00604 123 7D 0 -0.19890 -0.05903 0.16032 0.21460 -0.07476 124 7D+1 -0.00967 0.11845 0.00789 0.10711 0.15889 125 7D-1 0.15847 0.09086 0.07049 0.36704 0.11540 126 7D+2 -0.12305 0.23591 0.19260 -0.09052 0.30210 127 7D-2 0.08606 0.30021 0.11144 -0.00038 -0.23600 128 8D 0 -0.06264 -0.01988 0.05377 0.07017 -0.02631 129 8D+1 -0.00004 0.04202 -0.00010 0.03361 0.05480 130 8D-1 0.04980 0.03130 0.02235 0.12580 0.03775 131 8D+2 -0.04159 0.07837 0.06700 -0.03034 0.10231 132 8D-2 0.02751 0.09964 0.03679 0.00204 -0.07774 133 7 Cu 1S -0.01267 0.00050 0.00005 0.00482 0.00206 134 2S 0.19651 -0.09857 -0.00013 -0.00415 0.09662 135 3S -0.02030 -0.21489 0.00211 0.11110 0.12762 136 4PX -0.03521 0.01441 -0.01313 -0.00161 -0.00817 137 4PY 0.00878 -0.00105 -0.00816 0.01073 -0.00210 138 4PZ 0.02028 -0.00961 -0.01936 -0.00349 0.00593 139 5PX 0.04442 -0.08256 0.00119 0.02157 0.04892 140 5PY -0.01358 0.04141 0.00015 -0.01278 -0.00697 141 5PZ -0.02474 0.03873 0.00139 -0.00802 -0.02993 142 6PX -0.03062 -0.00936 -0.03514 -0.00716 0.01636 143 6PY -0.00074 0.01635 -0.02264 0.02568 -0.00873 144 6PZ 0.02193 -0.00141 -0.05187 -0.00557 -0.01193 145 7D 0 -0.00372 -0.04189 -0.24783 -0.11927 0.09534 146 7D+1 -0.09033 0.03862 0.14682 -0.02952 0.07482 147 7D-1 0.07565 -0.04212 -0.11438 0.05416 0.02424 148 7D+2 0.12889 -0.09129 0.18829 -0.02233 0.04791 149 7D-2 -0.05304 -0.03532 0.06605 -0.22104 0.14347 150 8D 0 0.00009 -0.01269 -0.08560 -0.04140 0.03263 151 8D+1 -0.03147 0.01526 0.05057 -0.01111 0.02616 152 8D-1 0.02859 -0.01702 -0.03927 0.02013 0.00846 153 8D+2 0.04774 -0.03375 0.06479 -0.00576 0.01625 154 8D-2 -0.01790 -0.00777 0.02284 -0.07766 0.04899 155 8 C 1S 0.02141 0.00443 0.00000 0.00115 0.00464 156 2S -0.02985 -0.00231 -0.00002 -0.00108 -0.00870 157 3S -0.13414 -0.06996 0.00019 -0.03241 -0.02677 158 4PX -0.01060 -0.00119 -0.00263 0.00054 -0.00490 159 4PY -0.07202 -0.01599 -0.00185 -0.01095 -0.01752 160 4PZ 0.03714 0.00712 -0.00406 0.00349 0.00930 161 5PX -0.00565 -0.00897 0.00318 0.01505 0.01358 162 5PY -0.06355 0.01000 0.00175 0.03049 0.00986 163 5PZ 0.03090 0.00198 0.00456 -0.02355 -0.01503 164 9 O 1S 0.00279 0.00008 0.00000 -0.00063 -0.00044 165 2S -0.00157 -0.00158 0.00004 -0.00065 0.00089 166 3S -0.03052 0.01262 -0.00015 0.02295 0.01023 167 4PX 0.00080 -0.00678 -0.05030 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-0.12239 0.06262 -0.00171 -0.10018 0.02927 15 7D-1 0.01151 -0.04348 0.01971 -0.08305 -0.00310 16 7D+2 -0.12765 -0.01582 -0.13095 -0.21194 0.08260 17 7D-2 -0.00412 0.09458 -0.14174 0.04346 0.19451 18 8D 0 -0.05794 0.01692 0.01992 -0.06251 0.01558 19 8D+1 -0.04355 0.02254 0.00045 -0.03613 0.00988 20 8D-1 0.00468 -0.01570 0.00648 -0.02869 -0.00086 21 8D+2 -0.04316 -0.00723 -0.04407 -0.07304 0.02480 22 8D-2 0.00066 0.03347 -0.04790 0.01791 0.06750 23 2 Cu 1S -0.00162 -0.00021 0.00407 -0.00046 0.00003 24 2S -0.08426 -0.01690 0.01223 -0.00096 -0.00037 25 3S -0.04478 -0.00222 0.23807 -0.02751 0.00161 26 4PX -0.00744 0.00348 0.00713 0.00279 0.00093 27 4PY 0.00079 0.00366 -0.00155 0.00228 0.00069 28 4PZ 0.00196 0.00807 -0.00338 0.00545 0.00147 29 5PX 0.03844 -0.02060 -0.04502 -0.01547 -0.00036 30 5PY -0.00578 -0.02041 -0.01697 -0.01001 -0.00109 31 5PZ -0.00954 -0.04336 0.03259 -0.03271 -0.00064 32 6PX -0.00625 0.01857 0.03398 0.02269 0.01002 33 6PY -0.01663 0.00830 -0.04605 0.02205 0.00635 34 6PZ -0.00129 0.03006 0.00129 0.03956 0.01591 35 7D 0 0.13918 -0.02965 0.03817 -0.18914 0.02724 36 7D+1 0.24452 -0.15555 -0.13051 0.11934 0.05171 37 7D-1 -0.24486 0.33495 -0.02338 -0.07945 -0.09189 38 7D+2 -0.12765 -0.33398 0.15659 0.12433 0.06288 39 7D-2 0.25419 0.25842 0.10925 0.03615 -0.04638 40 8D 0 0.04671 -0.00924 0.01285 -0.06366 0.00851 41 8D+1 0.08082 -0.05264 -0.04371 0.03994 0.01669 42 8D-1 -0.08248 0.11248 -0.00836 -0.02636 -0.02950 43 8D+2 -0.04195 -0.11212 0.05205 0.04161 0.02024 44 8D-2 0.08580 0.08664 0.03717 0.01229 -0.01470 45 3 Cu 1S 0.00303 -0.00254 0.00057 0.00177 0.00100 46 2S 0.01409 -0.02241 -0.02904 -0.00644 0.03741 47 3S 0.11422 -0.13751 -0.06954 0.03672 0.08990 48 4PX 0.00145 0.00092 -0.00308 -0.00056 -0.00538 49 4PY 0.00851 0.00658 0.00114 -0.01191 0.00487 50 4PZ -0.00247 0.00498 0.00739 -0.00026 0.00008 51 5PX 0.00841 -0.03551 -0.00941 0.00378 0.01822 52 5PY -0.01040 -0.00300 -0.01027 0.02833 -0.00766 53 5PZ 0.03247 -0.02201 -0.02713 0.00429 0.00953 54 6PX 0.00588 0.01900 -0.01819 0.00704 0.00349 55 6PY 0.00940 0.02682 0.02386 -0.01296 0.00664 56 6PZ 0.01749 -0.01633 -0.00050 0.00241 0.02549 57 7D 0 0.01833 -0.06978 -0.16154 0.04862 -0.15783 58 7D+1 -0.02926 -0.05946 0.09663 0.02422 0.00294 59 7D-1 -0.16980 -0.05841 0.03884 0.25664 0.00254 60 7D+2 -0.04024 0.03796 0.00468 0.12245 -0.04749 61 7D-2 -0.09162 -0.15873 -0.02428 0.11162 -0.14237 62 8D 0 0.00727 -0.02299 -0.05497 0.01505 -0.05394 63 8D+1 -0.00987 -0.02244 0.03365 0.00909 -0.00058 64 8D-1 -0.05983 -0.01963 0.01468 0.09041 0.00399 65 8D+2 -0.01255 0.01478 0.00121 0.04097 -0.01511 66 8D-2 -0.02988 -0.05613 -0.00738 0.03675 -0.04773 67 4 Cu 1S 0.00262 -0.00071 0.00132 0.00276 0.00079 68 2S 0.04367 -0.04023 -0.03811 0.06200 0.00373 69 3S 0.10992 -0.09544 0.02930 0.10932 0.13726 70 4PX -0.00026 0.00379 -0.00624 0.00453 0.00115 71 4PY -0.00673 0.00433 -0.00243 -0.00776 0.00462 72 4PZ 0.00231 -0.00840 -0.00077 -0.00215 0.00486 73 5PX -0.01353 -0.00836 0.01166 -0.03295 -0.02208 74 5PY 0.03422 -0.04876 0.00217 0.01845 -0.01238 75 5PZ -0.03132 0.03738 -0.00231 -0.01372 -0.02865 76 6PX -0.00504 0.00231 -0.01185 -0.00033 -0.02453 77 6PY -0.00312 -0.04980 0.01457 -0.03357 -0.01025 78 6PZ -0.01371 -0.00381 0.02068 -0.03208 -0.00813 79 7D 0 0.01941 -0.09774 0.15290 -0.15772 0.19197 80 7D+1 -0.09823 0.10984 0.16612 -0.14415 -0.16049 81 7D-1 0.03250 0.23928 0.13145 0.22274 -0.11819 82 7D+2 -0.24227 0.04160 -0.33223 -0.04353 0.35114 83 7D-2 -0.16172 -0.19643 0.03961 -0.22146 -0.23283 84 8D 0 0.00552 -0.03161 0.05001 -0.05174 0.06519 85 8D+1 -0.03254 0.03616 0.05448 -0.04731 -0.05258 86 8D-1 0.01135 0.07856 0.04472 0.07274 -0.03899 87 8D+2 -0.08168 0.01308 -0.11170 -0.01305 0.11821 88 8D-2 -0.05475 -0.06672 0.01260 -0.07253 -0.07953 89 5 Cu 1S 0.00011 -0.00019 -0.00039 0.00004 -0.00001 90 2S -0.03087 -0.00763 -0.04345 0.00541 -0.00135 91 3S -0.10518 -0.02798 -0.09838 0.01266 -0.00321 92 4PX -0.00390 0.00470 -0.00528 -0.00241 -0.00442 93 4PY 0.01272 0.00604 0.00113 -0.00199 -0.00254 94 4PZ -0.00538 0.00707 0.00231 -0.00473 -0.00606 95 5PX 0.02333 -0.00035 0.02352 0.00747 0.01086 96 5PY -0.04678 -0.01377 -0.00431 0.00710 0.00585 97 5PZ 0.00640 -0.00803 -0.01144 0.01648 0.01414 98 6PX 0.01863 0.01391 0.01719 -0.01563 -0.00866 99 6PY 0.02176 0.01015 -0.02896 -0.00453 -0.00529 100 6PZ -0.02605 0.00676 -0.00335 -0.01945 -0.01387 101 7D 0 0.09161 -0.03987 -0.00154 0.06414 0.12555 102 7D+1 -0.07766 0.07838 -0.04130 -0.01988 -0.06027 103 7D-1 0.00794 -0.12097 -0.05493 0.01606 0.04221 104 7D+2 0.06667 0.14238 -0.02940 -0.02834 -0.08093 105 7D-2 0.14124 0.00162 0.02311 -0.02670 -0.03920 106 8D 0 0.03088 -0.01291 -0.00207 0.02285 0.04286 107 8D+1 -0.02762 0.02774 -0.01735 -0.00631 -0.02057 108 8D-1 0.00194 -0.04369 -0.02192 0.00532 0.01444 109 8D+2 0.02186 0.05010 -0.01152 -0.00938 -0.02761 110 8D-2 0.04900 -0.00078 0.00754 -0.00967 -0.01344 111 6 Cu 1S 0.00212 0.00178 0.00070 -0.00305 -0.00073 112 2S 0.02234 0.05373 -0.05108 -0.05158 -0.00433 113 3S 0.06109 0.13730 0.00583 -0.11480 -0.13628 114 4PX 0.00314 -0.00648 -0.00258 -0.00612 0.00523 115 4PY -0.00293 -0.00850 0.00224 0.00631 -0.00080 116 4PZ 0.00125 0.00493 0.00624 -0.00216 0.00454 117 5PX 0.00018 0.01930 0.00813 0.00801 -0.01854 118 5PY 0.02028 0.07065 -0.00896 -0.03248 -0.01235 119 5PZ 0.01037 -0.02249 -0.01429 -0.01801 -0.03071 120 6PX 0.01744 -0.01364 -0.03496 -0.03114 0.00175 121 6PY -0.00948 0.03710 0.00730 0.00788 -0.00513 122 6PZ 0.01826 -0.01824 -0.00658 -0.02332 -0.02705 123 7D 0 -0.22404 -0.08665 -0.06125 0.12918 0.19681 124 7D+1 0.12106 -0.08616 0.38812 -0.07129 0.30555 125 7D-1 -0.04008 -0.23358 -0.12041 0.03522 -0.30896 126 7D+2 0.02651 -0.07085 -0.05302 -0.11728 -0.15066 127 7D-2 -0.21128 0.20680 0.11089 0.32041 -0.11639 128 8D 0 -0.07601 -0.02715 -0.02109 0.04218 0.06682 129 8D+1 0.04075 -0.02839 0.12958 -0.02305 0.10143 130 8D-1 -0.01366 -0.07788 -0.04121 0.01120 -0.10545 131 8D+2 0.00822 -0.02345 -0.01717 -0.03876 -0.05054 132 8D-2 -0.07146 0.06773 0.03497 0.10511 -0.03895 133 7 Cu 1S -0.00009 -0.00018 -0.00295 0.00034 -0.00003 134 2S -0.05042 -0.01517 -0.08944 0.00949 -0.00136 135 3S -0.19441 -0.05041 -0.06966 0.00956 -0.00471 136 4PX 0.00969 -0.00210 0.00202 -0.00171 -0.00331 137 4PY 0.00823 -0.00099 -0.00866 -0.00003 -0.00225 138 4PZ -0.00747 -0.00862 0.00200 -0.00230 -0.00519 139 5PX -0.04974 -0.00405 -0.01853 0.00475 0.01573 140 5PY -0.00926 0.00403 0.03824 -0.00283 0.01035 141 5PZ 0.03172 0.02185 -0.00346 0.00365 0.02521 142 6PX -0.00937 -0.05050 -0.00175 0.00949 0.00198 143 6PY 0.01328 -0.02600 -0.00755 0.00572 0.00084 144 6PZ 0.02605 -0.06364 0.00819 0.01203 0.00483 145 7D 0 0.03461 -0.13698 0.00549 0.20960 -0.04205 146 7D+1 0.21430 0.10113 -0.34044 0.10502 0.09292 147 7D-1 0.18272 0.01841 -0.12099 -0.21408 -0.11700 148 7D+2 -0.03769 0.06160 0.18172 0.09063 0.12174 149 7D-2 -0.14184 0.02061 0.03892 -0.19398 -0.02660 150 8D 0 0.01344 -0.04746 0.00251 0.07262 -0.01279 151 8D+1 0.07310 0.03587 -0.11568 0.03561 0.03157 152 8D-1 0.06445 0.00503 -0.04025 -0.07346 -0.04053 153 8D+2 -0.01092 0.02325 0.06272 0.03059 0.04145 154 8D-2 -0.04736 0.00701 0.01330 -0.06688 -0.01016 155 8 C 1S 0.00189 0.00028 0.00512 -0.00059 0.00001 156 2S -0.00446 -0.00079 -0.00868 0.00100 0.00001 157 3S -0.01811 -0.00280 -0.02039 0.00213 0.00044 158 4PX -0.00299 -0.00478 -0.00012 0.00194 -0.02190 159 4PY -0.00171 -0.00235 -0.01962 0.00329 -0.01276 160 4PZ 0.00529 -0.00552 0.00855 0.00168 -0.03183 161 5PX 0.02205 -0.01620 0.01767 -0.00268 -0.00761 162 5PY -0.00431 -0.01386 -0.00806 0.00086 -0.00471 163 5PZ -0.00301 -0.02960 -0.00877 0.00010 -0.01067 164 9 O 1S 0.00014 0.00005 -0.00068 0.00007 -0.00001 165 2S -0.00150 -0.00035 0.00200 -0.00025 -0.00002 166 3S 0.00133 -0.00031 0.00312 -0.00015 -0.00011 167 4PX -0.09892 0.03607 -0.08962 -0.00028 0.07900 168 4PY 0.01657 0.03524 0.05098 -0.01147 0.04602 169 4PZ 0.03175 0.08754 0.03786 -0.01862 0.11478 170 5PX -0.05290 0.01859 -0.04896 -0.00120 0.03630 171 5PY 0.01543 0.02013 0.02395 -0.00652 0.02123 172 5PZ 0.01470 0.04504 0.02202 -0.01192 0.05255 46 47 48 49 50 O O O O O EIGENVALUES -- -0.30424 -0.30341 -0.30026 -0.29978 -0.29769 1 1 Cu 1S 0.00035 0.00120 0.00041 0.00049 0.00131 2 2S 0.05834 0.05997 -0.06760 -0.03295 -0.01331 3 3S 0.08851 0.11648 -0.09283 -0.00852 0.04927 4 4PX -0.00387 0.00662 -0.00438 0.00069 0.00246 5 4PY 0.00409 0.00428 -0.00681 -0.00286 -0.00105 6 4PZ 0.00739 0.00449 -0.00388 -0.00308 -0.00341 7 5PX 0.00814 -0.01788 0.01650 0.00413 -0.01225 8 5PY -0.01573 -0.03046 0.02041 -0.00829 -0.00726 9 5PZ -0.02930 -0.01844 0.02036 0.01468 0.00418 10 6PX -0.02470 -0.00740 -0.00781 -0.00318 0.00117 11 6PY -0.00868 0.00004 -0.00421 0.01425 -0.00658 12 6PZ -0.00664 -0.02011 0.01393 -0.01301 -0.00336 13 7D 0 0.20293 -0.03671 0.06234 0.02324 -0.06357 14 7D+1 -0.10482 0.04395 -0.15906 0.03453 0.05391 15 7D-1 0.04346 0.06673 0.05146 0.01955 -0.07896 16 7D+2 -0.02855 0.21650 -0.03756 0.11739 -0.01051 17 7D-2 -0.08350 0.11569 0.01904 0.09418 0.00497 18 8D 0 0.06778 -0.01276 0.01971 0.00670 -0.02147 19 8D+1 -0.03636 0.01284 -0.05497 0.01068 0.01848 20 8D-1 0.01467 0.02267 0.01839 0.00736 -0.02628 21 8D+2 -0.01017 0.07266 -0.01337 0.03870 -0.00393 22 8D-2 -0.02901 0.03848 0.00730 0.03203 0.00160 23 2 Cu 1S -0.00160 0.00044 0.00002 0.00057 -0.00004 24 2S 0.06245 0.00238 -0.00234 -0.03257 -0.00138 25 3S -0.15174 -0.00784 0.00326 0.04787 0.00063 26 4PX 0.00602 0.00491 0.00276 0.00261 0.00495 27 4PY -0.00287 -0.00424 0.00169 -0.00300 0.00281 28 4PZ -0.00270 -0.00129 0.00411 -0.00087 0.00698 29 5PX -0.00964 0.00555 0.00645 -0.01560 -0.01265 30 5PY 0.03848 -0.01079 0.00543 0.00029 -0.00777 31 5PZ -0.00962 0.00081 0.01180 0.00908 -0.01824 32 6PX 0.04231 0.05178 0.02743 0.06744 0.01082 33 6PY -0.00962 -0.04350 0.01472 -0.06124 0.00440 34 6PZ -0.02367 -0.01360 0.03805 -0.02000 0.01335 35 7D 0 0.24501 0.10120 -0.00504 0.14559 0.02411 36 7D+1 0.36517 0.18175 -0.00978 -0.19930 0.04450 37 7D-1 0.31343 0.07957 -0.03083 -0.15938 -0.10807 38 7D+2 0.18172 0.01447 0.02292 0.14848 0.07588 39 7D-2 0.13785 0.09817 0.01130 0.35706 -0.04169 40 8D 0 0.07997 0.03273 -0.00129 0.04775 0.00769 41 8D+1 0.12005 0.05877 -0.00357 -0.06386 0.01383 42 8D-1 0.10250 0.02556 -0.00939 -0.05138 -0.03399 43 8D+2 0.05877 0.00453 0.00685 0.04843 0.02379 44 8D-2 0.04479 0.03186 0.00380 0.11632 -0.01305 45 3 Cu 1S 0.00033 0.00124 -0.00044 0.00061 -0.00132 46 2S 0.06026 0.06417 0.05733 -0.04053 0.01353 47 3S 0.09033 0.12540 0.08022 -0.01479 -0.05050 48 4PX -0.00951 -0.00240 -0.00282 0.00423 -0.00408 49 4PY 0.00082 -0.00135 0.00171 -0.00114 -0.00005 50 4PZ -0.00070 -0.00934 -0.00709 0.00258 0.00052 51 5PX 0.03452 0.01870 0.01368 -0.00960 0.00577 52 5PY -0.00023 -0.00794 -0.00065 -0.01551 0.00277 53 5PZ 0.00806 0.03781 0.02544 -0.00409 -0.01326 54 6PX -0.00249 0.01528 0.01285 0.00523 -0.00485 55 6PY 0.00564 0.01308 0.00830 0.01797 0.00485 56 6PZ 0.02664 0.00958 -0.00719 -0.00231 -0.00421 57 7D 0 -0.18182 0.21073 0.06465 0.09046 -0.01366 58 7D+1 0.03718 -0.05770 0.02999 -0.02363 0.02029 59 7D-1 0.01156 0.12357 0.08865 0.04519 0.01526 60 7D+2 0.14190 0.07368 -0.13663 0.06719 0.10384 61 7D-2 0.07844 0.03021 -0.00903 0.07322 -0.00197 62 8D 0 -0.06222 0.07007 0.02122 0.03089 -0.00468 63 8D+1 0.01198 -0.02043 0.01045 -0.00809 0.00628 64 8D-1 0.00331 0.04073 0.03155 0.01358 0.00526 65 8D+2 0.04794 0.02557 -0.04696 0.02307 0.03512 66 8D-2 0.02549 0.00952 -0.00189 0.02334 -0.00049 67 4 Cu 1S -0.00058 0.00004 0.00015 -0.00080 -0.00057 68 2S 0.04486 -0.03142 -0.03519 0.00136 -0.03502 69 3S 0.03116 -0.01792 0.01598 -0.04572 -0.10044 70 4PX -0.00291 -0.00078 0.00115 0.00136 -0.00108 71 4PY -0.00903 -0.00400 0.00605 0.01113 0.00043 72 4PZ 0.00563 -0.00338 -0.00100 0.00259 -0.00535 73 5PX 0.00742 0.01055 -0.00707 0.00057 0.02287 74 5PY 0.02236 -0.00863 -0.01545 -0.03689 -0.00512 75 5PZ -0.02481 -0.00613 0.01015 -0.00394 0.03919 76 6PX -0.00668 0.00054 0.01807 -0.01682 -0.00844 77 6PY 0.00970 0.00859 -0.02244 0.02025 -0.03839 78 6PZ 0.00288 0.00019 -0.02679 0.03204 0.02070 79 7D 0 0.06933 0.10731 -0.12107 0.14626 0.37440 80 7D+1 0.02832 0.26302 0.32241 -0.32545 0.20483 81 7D-1 0.22708 -0.01565 -0.26453 -0.02153 0.04867 82 7D+2 0.17787 -0.06593 0.09517 0.12394 -0.25258 83 7D-2 -0.02370 0.16476 -0.10158 0.14496 -0.27131 84 8D 0 0.02143 0.03438 -0.03853 0.04752 0.12052 85 8D+1 0.00857 0.08248 0.10193 -0.10383 0.06513 86 8D-1 0.07288 -0.00456 -0.08493 -0.00667 0.01575 87 8D+2 0.05707 -0.02201 0.03105 0.03992 -0.07888 88 8D-2 -0.00641 0.05383 -0.03390 0.04520 -0.08849 89 5 Cu 1S -0.00059 0.00074 0.00005 0.00122 0.00004 90 2S 0.03480 -0.06347 0.00303 0.00430 -0.00134 91 3S 0.04050 -0.11304 0.00579 0.01612 -0.00114 92 4PX 0.00347 -0.00752 0.00422 -0.00057 0.00277 93 4PY 0.00276 0.00143 0.00271 0.00671 0.00196 94 4PZ -0.00340 0.00496 0.00526 -0.00308 0.00434 95 5PX -0.01149 0.03406 -0.01234 -0.00675 -0.00727 96 5PY 0.00531 -0.00520 -0.00627 -0.00109 -0.00472 97 5PZ 0.00499 -0.02238 -0.01408 0.00741 -0.01137 98 6PX -0.01248 -0.00166 -0.00539 -0.01546 0.00387 99 6PY 0.00187 -0.02183 -0.00299 -0.01788 0.00228 100 6PZ 0.00732 0.00916 -0.00644 0.01734 0.00625 101 7D 0 0.07189 -0.00704 -0.17449 0.14646 -0.04334 102 7D+1 -0.01214 0.01660 0.07548 -0.04686 0.02086 103 7D-1 -0.01242 -0.00079 -0.04517 -0.01456 -0.01089 104 7D+2 0.05758 -0.00270 0.11229 0.12043 0.02979 105 7D-2 0.11932 0.00150 0.07693 0.22671 0.02174 106 8D 0 0.02441 -0.00278 -0.05880 0.04897 -0.01635 107 8D+1 -0.00269 0.00523 0.02584 -0.01455 0.00768 108 8D-1 -0.00421 0.00019 -0.01575 -0.00389 -0.00387 109 8D+2 0.01862 -0.00053 0.03823 0.03989 0.01088 110 8D-2 0.04051 -0.00051 0.02565 0.07511 0.00797 111 6 Cu 1S -0.00056 -0.00001 -0.00026 -0.00076 0.00056 112 2S 0.04672 -0.03041 0.03723 -0.00391 0.03403 113 3S 0.03127 -0.02103 -0.02004 -0.04489 0.09908 114 4PX -0.00278 0.00389 -0.00033 -0.00537 -0.00371 115 4PY -0.00892 -0.00118 -0.00387 0.00744 -0.00326 116 4PZ 0.00569 0.00359 0.00263 -0.00760 -0.00199 117 5PX 0.01615 0.01250 0.00754 0.01521 0.02126 118 5PY 0.02760 -0.00824 0.01179 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0.00010 0.00417 0.00805 -0.00166 0.00194 139 5PX -0.01190 -0.00902 0.00002 -0.00069 -0.00307 140 5PY -0.00703 0.01776 -0.00270 -0.01580 -0.00183 141 5PZ 0.01056 -0.00031 -0.00025 0.00897 -0.00562 142 6PX 0.00322 -0.01273 0.02027 0.00461 -0.00723 143 6PY 0.00762 -0.01478 0.01268 0.00166 -0.00457 144 6PZ -0.00420 0.01635 0.02687 -0.00986 -0.01065 145 7D 0 -0.08452 0.28178 0.27950 0.04527 0.00522 146 7D+1 -0.03382 0.32461 -0.00124 -0.12428 -0.08356 147 7D-1 -0.06916 0.13719 -0.18269 0.04209 0.13890 148 7D+2 -0.10435 0.09192 0.04826 0.18813 -0.11187 149 7D-2 -0.08383 0.28709 -0.20882 0.11187 0.06983 150 8D 0 -0.02794 0.09320 0.09149 0.01461 0.00062 151 8D+1 -0.01155 0.10715 -0.00012 -0.04001 -0.02745 152 8D-1 -0.02374 0.04615 -0.06025 0.01452 0.04616 153 8D+2 -0.03497 0.03114 0.01611 0.06150 -0.03684 154 8D-2 -0.02706 0.09446 -0.06864 0.03584 0.02364 155 8 C 1S 0.01234 0.00458 -0.00076 -0.01020 -0.00016 156 2S -0.02460 -0.00587 0.00143 0.02089 0.00028 157 3S -0.05644 -0.02615 0.00298 0.03551 0.00150 158 4PX -0.00425 0.00017 -0.00668 0.00160 -0.02150 159 4PY -0.04186 -0.01690 -0.00139 0.03469 -0.01231 160 4PZ 0.01810 0.00729 -0.01090 -0.01242 -0.03178 161 5PX -0.00678 -0.00019 -0.00650 -0.00883 -0.00682 162 5PY 0.01072 -0.00070 -0.00352 0.00228 -0.00411 163 5PZ -0.00033 0.00071 -0.00832 0.00706 -0.00933 164 9 O 1S -0.00110 -0.00083 0.00008 0.00086 0.00002 165 2S 0.00378 0.00244 -0.00023 -0.00251 -0.00003 166 3S 0.00895 0.00563 -0.00053 -0.00444 -0.00039 167 4PX 0.00809 0.00326 0.01698 0.03572 0.05829 168 4PY 0.04192 0.02112 0.00558 -0.04352 0.03274 169 4PZ -0.01788 -0.01318 0.02185 -0.01360 0.08317 170 5PX 0.00554 0.00076 0.00977 0.01925 0.03038 171 5PY 0.01241 0.00804 0.00373 -0.01970 0.01719 172 5PZ -0.00629 -0.00494 0.01244 -0.00889 0.04338 51 52 53 54 55 O O O O O EIGENVALUES -- -0.29628 -0.28816 -0.28586 -0.28312 -0.28234 1 1 Cu 1S 0.00019 0.00105 0.00029 0.00042 0.00166 2 2S 0.00415 -0.01359 0.00679 -0.01315 -0.05916 3 3S 0.03732 0.03594 0.02327 -0.00541 0.01413 4 4PX -0.00220 -0.00287 0.00383 -0.00368 -0.00127 5 4PY 0.00006 0.00112 -0.00267 -0.00168 -0.00531 6 4PZ 0.00130 -0.00280 0.00334 0.00117 -0.00239 7 5PX -0.01141 -0.00802 -0.00327 0.01929 0.00258 8 5PY -0.01234 -0.00567 -0.00034 -0.00044 -0.01185 9 5PZ 0.00009 -0.00173 -0.00496 0.00085 0.01032 10 6PX 0.02511 -0.01244 0.00155 -0.01364 0.00276 11 6PY 0.00567 0.00550 -0.01507 -0.00146 -0.00609 12 6PZ -0.02394 -0.00847 0.00370 0.00746 -0.00121 13 7D 0 0.26109 -0.10244 -0.01386 0.10241 0.31691 14 7D+1 -0.17205 -0.23345 -0.11325 -0.00192 -0.09862 15 7D-1 -0.02430 0.08297 0.05137 -0.07773 -0.13597 16 7D+2 -0.12531 -0.07337 0.14173 -0.08830 -0.02218 17 7D-2 -0.08483 0.06225 0.05804 0.31566 0.35401 18 8D 0 0.08630 -0.03441 -0.00363 0.03522 0.10569 19 8D+1 -0.05728 -0.07790 -0.03836 -0.00133 -0.03313 20 8D-1 -0.00977 0.02813 0.01650 -0.02595 -0.04537 21 8D+2 -0.04240 -0.02497 0.04893 -0.02963 -0.00636 22 8D-2 -0.02704 0.02167 0.01939 0.10468 0.11810 23 2 Cu 1S 0.00005 0.00071 -0.00004 0.00063 0.00535 24 2S -0.00120 0.01094 0.00038 -0.00448 -0.03521 25 3S 0.00143 0.07675 -0.00050 0.02072 0.17647 26 4PX -0.00471 -0.01332 -0.00381 -0.00407 0.00480 27 4PY -0.00297 0.01560 -0.00257 -0.00367 -0.00866 28 4PZ -0.00686 0.00260 -0.00594 -0.00636 0.00201 29 5PX 0.01915 0.04087 0.02283 0.02422 -0.05115 30 5PY 0.01157 -0.06648 0.01505 0.01877 0.01446 31 5PZ 0.02852 -0.00007 0.03440 0.04487 0.01814 32 6PX -0.05704 0.01793 0.01148 0.02319 -0.01243 33 6PY -0.03900 -0.02470 0.00806 0.01049 -0.02624 34 6PZ -0.08810 -0.00047 0.01796 0.03623 0.01187 35 7D 0 0.24976 -0.03789 -0.24315 -0.29893 0.00390 36 7D+1 -0.19962 -0.02564 -0.01916 0.02250 0.09288 37 7D-1 0.18348 0.13171 0.14831 0.13786 0.02418 38 7D+2 -0.24534 0.10462 -0.03777 0.00159 -0.06256 39 7D-2 -0.02069 -0.14477 0.17875 0.17907 -0.10724 40 8D 0 0.08010 -0.01075 -0.07839 -0.09573 0.00167 41 8D+1 -0.06474 -0.00743 -0.00600 0.00684 0.02996 42 8D-1 0.06003 0.04112 0.04753 0.04482 0.00838 43 8D+2 -0.07964 0.03310 -0.01197 0.00019 -0.01922 44 8D-2 -0.00607 -0.04351 0.05744 0.05766 -0.03407 45 3 Cu 1S -0.00010 0.00104 -0.00034 -0.00002 0.00166 46 2S -0.00596 -0.01350 -0.00516 -0.00131 -0.06161 47 3S -0.03465 0.03599 -0.02348 0.00778 0.00614 48 4PX 0.00239 0.00061 0.00007 0.00276 0.00269 49 4PY -0.00017 0.00342 0.00524 -0.00003 -0.00257 50 4PZ -0.00151 0.00245 0.00236 -0.00252 0.00524 51 5PX 0.00071 -0.00002 -0.00285 -0.00826 -0.00299 52 5PY 0.00400 -0.00106 -0.00325 0.00344 -0.01667 53 5PZ -0.01516 0.01014 -0.00394 0.01551 -0.00325 54 6PX -0.02779 0.00005 -0.00274 0.01238 0.00051 55 6PY -0.00658 0.01339 0.01412 -0.00058 -0.00528 56 6PZ 0.01843 0.00898 -0.00576 -0.00997 0.00324 57 7D 0 0.29036 -0.00087 -0.07509 -0.12017 0.08496 58 7D+1 -0.03814 -0.08092 0.11824 -0.05713 0.02618 59 7D-1 0.08752 -0.20835 -0.01464 0.15351 -0.21284 60 7D+2 -0.12091 0.12974 -0.14435 0.03076 0.12548 61 7D-2 -0.13040 -0.10363 -0.00447 -0.13657 0.49060 62 8D 0 0.09614 0.00041 -0.02500 -0.03884 0.02835 63 8D+1 -0.01213 -0.02652 0.04071 -0.01923 0.00802 64 8D-1 0.03037 -0.07036 -0.00585 0.05135 -0.07052 65 8D+2 -0.03877 0.04347 -0.04890 0.00975 0.04234 66 8D-2 -0.04436 -0.03460 -0.00268 -0.04594 0.16390 67 4 Cu 1S 0.00058 0.00064 -0.00061 0.00027 -0.00076 68 2S 0.00912 -0.00613 -0.01609 -0.02083 -0.03248 69 3S 0.04232 0.01525 -0.04992 -0.04818 -0.10329 70 4PX 0.00244 -0.00245 0.00156 0.01021 0.00510 71 4PY 0.00055 -0.00899 0.01361 0.00717 0.02557 72 4PZ -0.00033 0.00213 0.00508 -0.00620 -0.00082 73 5PX -0.02491 -0.01180 0.00204 -0.05915 -0.01360 74 5PY -0.02339 0.02908 -0.07783 -0.03556 -0.08424 75 5PZ -0.00171 -0.00515 -0.01834 0.03880 0.01022 76 6PX -0.02888 0.00683 0.00391 -0.01042 -0.00461 77 6PY 0.00707 0.00580 -0.01919 0.01407 -0.00451 78 6PZ 0.00115 -0.00483 -0.01292 0.01693 0.01728 79 7D 0 0.19774 0.01049 -0.15641 0.18618 -0.00432 80 7D+1 -0.19664 -0.03063 -0.21510 -0.03925 0.05730 81 7D-1 0.00288 0.08220 -0.24991 -0.15138 -0.05872 82 7D+2 -0.06708 0.05703 -0.16456 -0.21233 -0.02890 83 7D-2 0.01172 0.15158 -0.25483 0.16783 -0.17304 84 8D 0 0.06234 0.00178 -0.05067 0.05693 0.00112 85 8D+1 -0.06260 -0.00846 -0.06903 -0.01241 0.01745 86 8D-1 0.00152 0.02462 -0.07961 -0.04810 -0.01829 87 8D+2 -0.02016 0.01718 -0.05395 -0.06750 -0.00934 88 8D-2 0.00351 0.04806 -0.07930 0.05276 -0.05790 89 5 Cu 1S 0.00006 -0.00228 0.00002 0.00029 0.00268 90 2S -0.00014 0.03932 -0.00025 -0.00370 -0.03103 91 3S 0.00031 -0.06371 -0.00002 0.00371 0.03099 92 4PX 0.00027 0.00423 -0.00075 0.00171 -0.00263 93 4PY 0.00032 -0.00695 -0.00039 0.00164 0.00349 94 4PZ 0.00047 0.00007 -0.00105 0.00291 -0.00021 95 5PX -0.00562 0.00458 0.00092 0.00115 -0.01000 96 5PY -0.00308 -0.00638 0.00050 0.00161 0.00171 97 5PZ -0.00794 -0.00071 0.00113 0.00407 0.00572 98 6PX 0.01742 0.00610 -0.00259 0.00043 -0.00279 99 6PY 0.01040 -0.01687 -0.00145 -0.00101 -0.01175 100 6PZ 0.02742 0.00244 -0.00431 0.00240 0.00724 101 7D 0 0.10249 -0.09564 0.03630 -0.14534 0.00091 102 7D+1 -0.00059 0.03726 0.01334 -0.00263 -0.05891 103 7D-1 -0.04882 0.03885 -0.03622 0.04522 -0.09422 104 7D+2 0.00509 -0.06998 0.02137 -0.00375 -0.04093 105 7D-2 -0.06020 -0.16997 -0.03143 0.09457 0.02168 106 8D 0 0.03432 -0.03197 0.01249 -0.04897 0.00002 107 8D+1 0.00100 0.01306 0.00452 -0.00165 -0.01930 108 8D-1 -0.01825 0.01301 -0.01239 0.01663 -0.03088 109 8D+2 0.00328 -0.02382 0.00727 -0.00235 -0.01346 110 8D-2 -0.02105 -0.05679 -0.01077 0.03225 0.00620 111 6 Cu 1S -0.00065 0.00066 0.00062 -0.00046 -0.00068 112 2S -0.01041 -0.00543 0.01684 0.01130 -0.03680 113 3S -0.04841 0.01745 0.05287 0.01863 -0.10999 114 4PX -0.00134 0.00029 0.00849 -0.00832 -0.00422 115 4PY 0.00083 -0.00731 -0.00786 -0.00026 0.01890 116 4PZ 0.00162 0.00626 0.00971 0.00637 -0.01902 117 5PX 0.00220 -0.01090 -0.04372 0.04782 0.00315 118 5PY 0.00571 0.03009 0.05358 0.00847 -0.06835 119 5PZ -0.03079 -0.00449 -0.04357 -0.04443 0.06350 120 6PX 0.01332 0.00434 -0.01875 0.01857 -0.01901 121 6PY -0.01518 0.00543 0.01014 -0.00878 -0.00856 122 6PZ -0.02089 -0.00780 -0.00942 0.00250 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0.00627 -0.02162 -0.02629 -0.00875 -0.01967 69 3S -0.06736 -0.00242 -0.00953 0.02123 -0.03115 70 4PX 0.00372 0.00261 0.00180 -0.00561 -0.00499 71 4PY 0.01285 -0.00023 0.01399 -0.00243 0.01260 72 4PZ -0.00306 0.00210 0.00656 0.00349 0.00503 73 5PX -0.01420 -0.00866 0.00322 0.02153 0.02372 74 5PY -0.04847 -0.00668 -0.03612 0.02146 -0.04540 75 5PZ 0.01909 -0.01771 -0.02515 -0.02028 -0.02840 76 6PX -0.01074 -0.00003 -0.00520 -0.00073 -0.00905 77 6PY -0.00278 -0.03082 0.00572 -0.01182 -0.00214 78 6PZ 0.01524 -0.02066 0.01623 -0.00792 0.00596 79 7D 0 0.17115 0.08343 0.04088 0.07248 -0.10791 80 7D+1 -0.01548 0.01573 -0.00489 0.04154 -0.03598 81 7D-1 -0.11330 0.18940 0.01297 0.11594 0.03354 82 7D+2 -0.11821 -0.01680 0.00289 -0.00484 -0.05033 83 7D-2 -0.09481 0.10170 -0.06476 -0.07846 -0.11077 84 8D 0 0.05375 0.02551 0.01334 0.02442 -0.03328 85 8D+1 -0.00433 0.00519 -0.00183 0.01392 -0.01007 86 8D-1 -0.03615 0.05859 0.00288 0.03441 0.01166 87 8D+2 -0.03671 -0.00502 0.00040 -0.00081 -0.01822 88 8D-2 -0.03103 0.03201 -0.02100 -0.02524 -0.03431 89 5 Cu 1S -0.00072 -0.00025 -0.00144 0.00013 -0.00008 90 2S 0.03067 -0.00086 -0.00708 0.00141 0.00124 91 3S 0.00168 -0.01431 -0.07558 0.00394 -0.01534 92 4PX 0.00191 0.00099 0.00018 -0.00063 0.00097 93 4PY -0.00387 0.00082 0.00096 -0.00018 0.00292 94 4PZ 0.00023 0.00108 -0.00110 -0.00128 -0.00174 95 5PX -0.00351 -0.00072 0.01573 -0.00910 0.00655 96 5PY -0.00060 -0.00366 -0.00597 -0.00510 -0.00045 97 5PZ 0.00252 -0.00714 -0.00876 -0.01176 -0.00245 98 6PX -0.01418 -0.00270 0.00511 -0.00404 0.00369 99 6PY -0.01559 -0.00471 -0.01299 -0.00227 -0.00262 100 6PZ 0.01572 -0.00542 0.00281 -0.00478 -0.00094 101 7D 0 -0.06908 -0.02248 -0.01820 0.04673 0.02612 102 7D+1 -0.01527 0.01744 -0.18406 -0.08447 -0.08592 103 7D-1 -0.18625 -0.07929 -0.06632 0.12850 -0.05440 104 7D+2 -0.19873 0.07219 0.00474 -0.11872 0.07158 105 7D-2 0.01252 -0.01645 0.02662 0.04355 0.06854 106 8D 0 -0.02392 -0.00845 -0.00618 0.01403 0.00901 107 8D+1 -0.00556 0.00655 -0.06103 -0.02685 -0.02862 108 8D-1 -0.06280 -0.02723 -0.02240 0.04137 -0.01845 109 8D+2 -0.06713 0.02495 0.00104 -0.03776 0.02337 110 8D-2 0.00327 -0.00532 0.00882 0.01470 0.02337 111 6 Cu 1S -0.00061 0.00023 -0.00096 0.00026 -0.00026 112 2S 0.00612 0.01254 -0.02971 0.00977 -0.02210 113 3S -0.06499 -0.00003 -0.01430 -0.03062 -0.02418 114 4PX 0.00000 -0.00299 -0.00820 0.00306 -0.01142 115 4PY 0.01012 0.00406 0.00618 0.00302 0.00847 116 4PZ -0.00916 -0.00064 -0.01129 -0.00439 -0.00245 117 5PX -0.00745 0.00128 0.03327 -0.01075 0.05203 118 5PY -0.04129 -0.01214 -0.01715 -0.02556 -0.02410 119 5PZ 0.03382 -0.00738 0.03034 0.02345 0.00520 120 6PX -0.01804 -0.03253 -0.00917 -0.01139 -0.00716 121 6PY -0.00490 0.01281 -0.00533 0.00515 -0.00159 122 6PZ 0.00665 -0.02072 0.00278 -0.00751 0.00866 123 7D 0 -0.21211 -0.08215 -0.02586 0.04706 -0.06399 124 7D+1 0.04463 -0.13850 0.04018 -0.11016 -0.00001 125 7D-1 -0.03367 0.03154 0.01434 -0.08074 -0.00627 126 7D+2 -0.04960 -0.14977 0.05499 -0.09022 -0.00875 127 7D-2 0.13156 -0.03205 0.00842 -0.00692 -0.15539 128 8D 0 -0.06726 -0.02641 -0.00894 0.01587 -0.02044 129 8D+1 0.01378 -0.04294 0.01217 -0.03349 0.00267 130 8D-1 -0.00946 0.00961 0.00401 -0.02682 -0.00277 131 8D+2 -0.01632 -0.04625 0.01650 -0.02713 -0.00324 132 8D-2 0.04115 -0.00999 0.00279 -0.00432 -0.04837 133 7 Cu 1S 0.00157 0.00046 0.00310 -0.00010 0.00173 134 2S 0.02183 -0.00741 -0.04656 0.00343 -0.00820 135 3S 0.07350 0.02328 0.14925 -0.01218 0.02187 136 4PX -0.00001 -0.00720 0.00050 0.00794 0.00437 137 4PY -0.00572 -0.00377 0.00224 0.00333 -0.01321 138 4PZ 0.00164 -0.01049 0.00298 0.01051 0.00052 139 5PX 0.01421 0.04442 0.02450 -0.03157 -0.00862 140 5PY 0.02698 0.02222 -0.00580 -0.01398 0.04734 141 5PZ -0.01714 0.05570 -0.03493 -0.03784 -0.00591 142 6PX 0.01482 0.02299 0.01934 -0.00043 -0.00207 143 6PY 0.01838 0.01210 0.00326 0.00243 0.02552 144 6PZ -0.01568 0.02622 -0.02068 0.00300 -0.00880 145 7D 0 -0.13865 0.03125 -0.09418 -0.10921 -0.02555 146 7D+1 0.17517 -0.02749 0.05708 0.05859 -0.05579 147 7D-1 0.00666 -0.00233 -0.08275 -0.03011 0.27346 148 7D+2 -0.24676 -0.05842 -0.16035 0.13061 0.23103 149 7D-2 -0.23224 -0.00610 -0.07045 0.02091 -0.25102 150 8D 0 -0.04426 0.01147 -0.03095 -0.03624 -0.00886 151 8D+1 0.05894 -0.00906 0.01694 0.01889 -0.01960 152 8D-1 0.00369 -0.00152 -0.02633 -0.00916 0.08682 153 8D+2 -0.07987 -0.01849 -0.05064 0.04190 0.07406 154 8D-2 -0.07545 -0.00297 -0.02294 0.00749 -0.08117 155 8 C 1S -0.01015 -0.00098 -0.00719 -0.00036 -0.00621 156 2S 0.01690 0.00214 0.01497 0.00059 0.01158 157 3S 0.04047 0.00107 0.01325 0.00239 0.02249 158 4PX 0.00695 -0.00077 0.00431 -0.01302 0.01239 159 4PY 0.03016 0.00156 0.01894 -0.00762 0.01484 160 4PZ -0.01730 -0.00429 -0.01350 -0.02142 -0.01157 161 5PX 0.00649 -0.00524 0.00423 0.00145 -0.00094 162 5PY -0.00193 -0.00266 0.00658 0.00069 0.00230 163 5PZ -0.00386 -0.00857 -0.00261 0.00330 -0.00084 164 9 O 1S 0.00201 0.00006 0.00052 0.00008 0.00056 165 2S -0.00554 -0.00022 -0.00192 -0.00017 -0.00169 166 3S 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-0.00431 -0.01060 13 7D 0 0.05083 0.16420 -0.28432 -0.20541 -0.29918 14 7D+1 0.38882 -0.33118 -0.02823 -0.19727 0.06282 15 7D-1 -0.06040 -0.27451 -0.05256 -0.03162 -0.08541 16 7D+2 -0.21705 0.16303 0.21094 -0.38115 0.03264 17 7D-2 0.08723 -0.05017 -0.29471 -0.02440 0.04293 18 8D 0 0.01510 0.05359 -0.09250 -0.06812 -0.09784 19 8D+1 0.12659 -0.10759 -0.01017 -0.06475 0.02075 20 8D-1 -0.01939 -0.09057 -0.01745 -0.01004 -0.02823 21 8D+2 -0.07158 0.05321 0.06771 -0.12646 0.01106 22 8D-2 0.02870 -0.01650 -0.09628 -0.00933 0.01441 23 2 Cu 1S -0.00079 -0.00002 0.00004 -0.00003 -0.00225 24 2S -0.02417 -0.00112 -0.00018 -0.00345 -0.08783 25 3S -0.02549 -0.00025 0.00273 -0.00234 -0.07517 26 4PX -0.00077 -0.01085 0.00139 -0.00265 0.00753 27 4PY 0.00355 -0.00668 0.00087 -0.00135 0.00613 28 4PZ -0.00085 -0.01620 0.00201 -0.00415 -0.00775 29 5PX -0.00071 0.04093 -0.02204 0.00061 -0.03032 30 5PY -0.01114 0.02543 -0.01380 -0.00063 -0.02970 31 5PZ 0.00717 0.06158 -0.03185 0.00267 0.03419 32 6PX -0.05208 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0.00129 -0.00461 -0.00379 -0.00161 73 5PX -0.03277 0.01517 0.00279 0.01708 0.01400 74 5PY 0.03236 -0.01396 0.01107 0.04554 -0.03192 75 5PZ 0.03219 -0.00283 0.01294 0.01480 0.00307 76 6PX -0.00289 0.00771 0.01410 -0.00837 -0.00136 77 6PY -0.01133 0.00346 0.00146 -0.01429 -0.00612 78 6PZ -0.01181 0.00742 -0.00365 -0.00391 0.00429 79 7D 0 0.13531 -0.05801 0.14132 0.08085 0.05441 80 7D+1 -0.04645 0.10543 -0.02078 0.08626 0.08411 81 7D-1 -0.05601 0.06565 -0.12285 -0.14502 -0.16495 82 7D+2 -0.05381 -0.02632 -0.01811 0.18543 0.02975 83 7D-2 0.14001 -0.04447 -0.00020 0.04272 -0.10470 84 8D 0 0.04251 -0.01795 0.04385 0.02837 0.01924 85 8D+1 -0.01433 0.03217 -0.00644 0.02764 0.02591 86 8D-1 -0.01814 0.02140 -0.03791 -0.04602 -0.05342 87 8D+2 -0.01579 -0.01022 -0.00517 0.06060 0.00978 88 8D-2 0.04302 -0.01157 0.00038 0.01149 -0.03384 89 5 Cu 1S 0.00215 0.00006 0.00005 0.00004 0.00090 90 2S -0.02589 -0.00119 -0.00064 -0.00006 -0.00984 91 3S 0.06204 0.00069 0.00010 0.00110 -0.00732 92 4PX -0.00276 -0.00068 -0.00005 0.00001 -0.00150 93 4PY -0.00105 -0.00033 0.00004 -0.00003 -0.00021 94 4PZ 0.00236 -0.00076 0.00005 -0.00002 0.00109 95 5PX -0.01061 -0.00613 -0.00145 -0.00427 0.01211 96 5PY 0.01048 -0.00342 -0.00126 -0.00176 0.01712 97 5PZ 0.00249 -0.00927 -0.00199 -0.00611 -0.01544 98 6PX 0.00133 -0.00737 -0.00267 -0.00055 0.00356 99 6PY 0.01689 -0.00403 -0.00200 0.00072 0.01555 100 6PZ -0.00760 -0.01143 -0.00371 -0.00103 -0.00843 101 7D 0 -0.00662 0.02037 0.10503 0.13589 0.13051 102 7D+1 0.05507 -0.13192 0.06661 -0.03888 -0.18127 103 7D-1 0.02174 0.20775 -0.16093 -0.01475 0.02345 104 7D+2 -0.02196 -0.17676 0.09440 -0.04036 0.26501 105 7D-2 -0.02709 0.08090 -0.12187 -0.05648 0.18309 106 8D 0 -0.00263 0.00675 0.03376 0.04475 0.04365 107 8D+1 0.01881 -0.04348 0.02262 -0.01252 -0.05927 108 8D-1 0.00746 0.06848 -0.05370 -0.00526 0.00850 109 8D+2 -0.00764 -0.05830 0.03200 -0.01291 0.08814 110 8D-2 -0.00977 0.02665 -0.04005 -0.01880 0.06079 111 6 Cu 1S 0.00064 0.00104 -0.00004 -0.00077 0.00088 112 2S -0.00436 -0.03306 -0.02628 -0.02748 0.02081 113 3S 0.02191 0.04850 -0.01316 -0.06737 0.02063 114 4PX 0.01103 0.00148 -0.00437 -0.00423 -0.00331 115 4PY -0.00254 0.00257 -0.00101 0.00378 0.01119 116 4PZ -0.00061 -0.00513 -0.00148 -0.00876 -0.00550 117 5PX -0.05434 -0.01538 0.01211 0.02066 0.01219 118 5PY 0.01862 0.01661 -0.00094 -0.02537 -0.02834 119 5PZ 0.00373 0.00474 0.01179 0.04184 0.00053 120 6PX 0.00949 0.00505 -0.00891 -0.00413 -0.00162 121 6PY -0.00125 0.00379 0.00193 0.00512 -0.00706 122 6PZ 0.00834 0.00991 0.01192 -0.01446 0.00402 123 7D 0 0.00038 -0.02369 0.09813 -0.07337 -0.09080 124 7D+1 0.01293 -0.08872 0.01938 0.08502 -0.04924 125 7D-1 -0.10803 -0.05465 0.00687 -0.14201 0.11406 126 7D+2 0.02478 0.04800 0.02892 0.04887 -0.14749 127 7D-2 0.18570 0.09618 -0.15751 -0.16497 0.09079 128 8D 0 -0.00012 -0.00828 0.02990 -0.02147 -0.03057 129 8D+1 0.00351 -0.02906 0.00607 0.02706 -0.01627 130 8D-1 -0.03287 -0.01434 0.00210 -0.04790 0.03686 131 8D+2 0.00766 0.01416 0.00864 0.01440 -0.04632 132 8D-2 0.05824 0.02960 -0.04906 -0.05348 0.03056 133 7 Cu 1S 0.00035 0.00000 0.00003 0.00010 0.00247 134 2S 0.00125 -0.00036 0.00001 -0.00202 -0.01327 135 3S 0.03377 0.00115 0.00206 0.00057 0.03165 136 4PX -0.00487 -0.00125 -0.00105 0.00383 0.00633 137 4PY -0.00558 -0.00070 -0.00043 0.00214 0.00146 138 4PZ 0.00584 -0.00136 -0.00137 0.00495 -0.00504 139 5PX 0.02122 -0.00997 0.00093 -0.02265 -0.01800 140 5PY 0.03942 -0.00605 -0.00028 -0.01348 -0.00499 141 5PZ -0.02927 -0.01708 0.00048 -0.03221 0.01526 142 6PX 0.00121 -0.00601 0.00004 0.00500 0.00119 143 6PY 0.01998 -0.00361 0.00007 0.00315 0.00429 144 6PZ -0.00713 -0.00928 -0.00064 0.00731 -0.00286 145 7D 0 -0.11117 -0.24270 -0.04444 -0.22724 -0.02003 146 7D+1 0.19374 0.09567 0.16586 -0.05903 -0.25358 147 7D-1 0.17148 -0.01967 -0.25212 0.20268 -0.06033 148 7D+2 -0.09839 0.10519 0.22185 -0.07354 0.13449 149 7D-2 -0.30949 0.09463 -0.08620 0.19132 0.00355 150 8D 0 -0.03659 -0.07698 -0.01522 -0.07203 -0.00669 151 8D+1 0.06112 0.02987 0.05231 -0.01869 -0.08249 152 8D-1 0.05417 -0.00552 -0.07901 0.06406 -0.01992 153 8D+2 -0.03220 0.03272 0.06999 -0.02317 0.04338 154 8D-2 -0.10004 0.03029 -0.02643 0.06058 0.00129 155 8 C 1S 0.00206 0.00018 -0.00004 -0.00078 -0.01281 156 2S -0.00513 -0.00035 0.00007 0.00151 0.02412 157 3S -0.00169 -0.00084 0.00029 0.00315 0.05022 158 4PX -0.00675 0.00317 -0.00091 -0.01032 0.00264 159 4PY -0.00457 0.00147 -0.00028 -0.00365 0.03909 160 4PZ 0.00529 0.00513 -0.00098 -0.01581 -0.01628 161 5PX 0.00374 -0.00723 0.00626 0.00463 0.00313 162 5PY 0.00385 -0.00441 0.00376 0.00345 0.01400 163 5PZ -0.00440 -0.01058 0.00902 0.00577 -0.00851 164 9 O 1S -0.00028 -0.00003 0.00000 0.00012 0.00207 165 2S 0.00013 0.00008 0.00002 -0.00044 -0.00743 166 3S 0.00319 0.00012 -0.00002 -0.00016 -0.00246 167 4PX 0.03139 -0.00404 -0.00700 0.01554 -0.00425 168 4PY -0.00615 -0.00264 -0.00502 0.00695 -0.03367 169 4PZ -0.01529 -0.00767 -0.01167 0.02318 0.01456 170 5PX 0.01476 0.00051 -0.00445 0.00657 -0.00269 171 5PY -0.00287 0.00019 -0.00312 0.00310 -0.01197 172 5PZ -0.00721 -0.00010 -0.00721 0.00985 0.00578 66 67 68 69 70 O O O O O EIGENVALUES -- -0.26386 -0.26343 -0.26322 -0.26176 -0.25860 1 1 Cu 1S -0.00149 0.00151 -0.00024 0.00132 0.00035 2 2S 0.00682 -0.02035 -0.02597 -0.02435 -0.03016 3 3S -0.00324 0.07869 -0.02758 0.05215 0.01121 4 4PX -0.00243 -0.00215 -0.00162 0.00432 0.00854 5 4PY 0.00236 0.00034 -0.00253 -0.00095 -0.00074 6 4PZ 0.00090 -0.00300 -0.00247 -0.00172 -0.00571 7 5PX 0.01105 0.00422 0.00294 -0.01931 -0.04340 8 5PY -0.01094 -0.02703 0.00941 -0.00789 -0.00093 9 5PZ 0.00099 -0.00081 0.00840 -0.00352 0.02028 10 6PX 0.00547 0.01800 -0.00301 -0.01097 -0.00649 11 6PY 0.00874 0.00394 0.01014 -0.00914 -0.00457 12 6PZ -0.01390 -0.00965 -0.00932 0.00596 -0.00264 13 7D 0 0.01714 0.16962 -0.04574 0.10730 0.18175 14 7D+1 -0.04189 -0.01581 0.02070 -0.14193 -0.09618 15 7D-1 -0.01024 -0.00311 0.08964 -0.01950 0.02413 16 7D+2 0.16341 -0.00501 0.02627 -0.06746 -0.14431 17 7D-2 0.16267 0.07536 0.00970 -0.10612 -0.19897 18 8D 0 0.00538 0.05616 -0.01470 0.03520 0.05913 19 8D+1 -0.01245 -0.00573 0.00722 -0.04782 -0.03188 20 8D-1 -0.00363 -0.00035 0.02896 -0.00533 0.00704 21 8D+2 0.05445 -0.00181 0.00885 -0.02290 -0.04704 22 8D-2 0.05420 0.02389 0.00425 -0.03684 -0.06443 23 2 Cu 1S -0.00045 -0.00007 -0.00100 -0.00002 0.00052 24 2S -0.00435 0.00013 -0.01955 -0.00053 -0.05800 25 3S 0.04374 -0.01031 -0.06103 -0.00048 0.00502 26 4PX 0.00512 0.00060 -0.00024 0.00404 -0.00026 27 4PY 0.00049 0.00040 -0.00156 0.00225 0.00111 28 4PZ -0.00354 0.00193 0.00045 0.00565 -0.00026 29 5PX -0.01818 -0.00964 -0.01531 -0.01256 -0.02027 30 5PY -0.01390 -0.00256 0.02086 -0.00679 0.00134 31 5PZ 0.01622 -0.01578 0.00459 -0.01730 0.01279 32 6PX 0.01831 -0.04611 0.02267 0.00471 -0.02349 33 6PY -0.03226 -0.02728 -0.01794 0.00166 0.00285 34 6PZ -0.00778 -0.06757 0.00349 0.00568 0.01545 35 7D 0 0.02871 -0.11562 -0.06270 0.00170 -0.08486 36 7D+1 -0.06322 0.11577 0.03891 0.10736 -0.27154 37 7D-1 -0.00851 -0.12610 0.02949 -0.17923 0.05189 38 7D+2 0.09301 0.12657 -0.09640 0.14725 0.18179 39 7D-2 0.06014 -0.02010 -0.12429 -0.08189 -0.15174 40 8D 0 0.00952 -0.03547 -0.01939 0.00120 -0.02701 41 8D+1 -0.01830 0.03491 0.01170 0.03310 -0.08588 42 8D-1 -0.00318 -0.03779 0.01086 -0.05559 0.01727 43 8D+2 0.02760 0.03836 -0.02789 0.04544 0.05808 44 8D-2 0.01997 -0.00609 -0.03964 -0.02573 -0.04874 45 3 Cu 1S -0.00175 -0.00131 0.00003 -0.00138 0.00032 46 2S 0.00940 0.01608 -0.03003 0.02395 -0.03056 47 3S -0.01616 -0.07843 -0.01238 -0.05269 0.01082 48 4PX -0.00273 -0.00060 0.00247 -0.00351 0.00872 49 4PY 0.00211 -0.00288 0.00027 0.00143 -0.00061 50 4PZ 0.00023 -0.00190 0.00359 0.00270 -0.00539 51 5PX 0.00589 -0.01411 -0.00646 0.00240 -0.03588 52 5PY -0.01063 0.02418 -0.00177 -0.00271 0.00418 53 5PZ -0.00578 -0.01083 -0.00684 -0.02091 0.03204 54 6PX 0.00883 -0.01486 0.00636 0.00710 0.00120 55 6PY 0.01141 -0.00123 0.01392 0.00679 0.00005 56 6PZ -0.00332 0.01520 -0.00399 -0.01307 0.00797 57 7D 0 0.16236 0.00391 0.05413 0.20206 -0.30786 58 7D+1 -0.11209 -0.02516 0.03818 0.02797 0.08201 59 7D-1 0.03466 0.00995 0.01713 0.05034 -0.01864 60 7D+2 0.08263 -0.07990 0.05657 -0.06262 0.07203 61 7D-2 0.08429 -0.18521 -0.03581 -0.02140 0.01022 62 8D 0 0.05480 0.00209 0.01836 0.06829 -0.10036 63 8D+1 -0.03671 -0.00843 0.01263 0.00911 0.02598 64 8D-1 0.01211 0.00299 0.00556 0.01667 -0.00661 65 8D+2 0.02644 -0.02693 0.01855 -0.02150 0.02323 66 8D-2 0.02828 -0.06043 -0.01089 -0.00539 0.00380 67 4 Cu 1S 0.00058 0.00252 -0.00026 -0.00178 0.00077 68 2S -0.02530 0.01829 0.02167 -0.03487 0.01501 69 3S 0.00902 0.07532 -0.04087 -0.06046 0.03572 70 4PX 0.00116 -0.00682 -0.00345 0.00592 -0.00266 71 4PY -0.00220 0.00854 0.00841 -0.00070 0.01039 72 4PZ 0.00125 0.00368 -0.00090 -0.00131 -0.00110 73 5PX 0.00072 0.01785 0.01855 -0.03057 0.02116 74 5PY -0.00486 -0.06212 -0.00785 0.00488 -0.01556 75 5PZ -0.01903 -0.03705 0.01889 0.02128 -0.00285 76 6PX -0.00365 -0.01364 0.00508 -0.00820 0.00098 77 6PY 0.02057 -0.00805 0.00955 -0.02689 -0.00537 78 6PZ 0.01523 -0.01269 0.01780 0.00008 -0.00283 79 7D 0 -0.03714 -0.02183 0.13369 0.01803 0.01799 80 7D+1 0.01023 0.13333 0.00681 -0.18888 0.07269 81 7D-1 0.10036 -0.00012 0.00233 0.03746 -0.10995 82 7D+2 -0.13974 -0.06523 -0.00957 0.04741 0.03029 83 7D-2 0.01249 0.05556 -0.08962 -0.03075 -0.07997 84 8D 0 -0.01233 -0.00825 0.03989 0.00570 0.00694 85 8D+1 0.00253 0.04074 0.00051 -0.05848 0.02194 86 8D-1 0.03080 0.00162 -0.00106 0.01163 -0.03591 87 8D+2 -0.04339 -0.02155 -0.00106 0.01470 0.00987 88 8D-2 0.00629 0.01717 -0.02901 -0.01051 -0.02638 89 5 Cu 1S -0.00022 -0.00013 -0.00133 -0.00002 0.00008 90 2S -0.04287 0.00895 0.05376 -0.00001 0.00843 91 3S -0.06835 0.01859 0.12914 0.00036 -0.00844 92 4PX -0.00650 0.00108 0.01116 -0.00401 -0.00116 93 4PY 0.00374 -0.00079 -0.00122 -0.00249 -0.00342 94 4PZ 0.00282 -0.00171 -0.00699 -0.00594 0.00218 95 5PX 0.02921 -0.01581 -0.05608 0.02669 0.01108 96 5PY -0.01727 -0.00179 0.01706 0.01667 0.02287 97 5PZ -0.01494 -0.00674 0.03262 0.03905 -0.01691 98 6PX 0.00947 0.00460 -0.03569 0.01579 0.01267 99 6PY -0.02700 0.00814 0.00399 0.00962 0.01433 100 6PZ 0.00670 0.01469 0.02070 0.02376 -0.01498 101 7D 0 0.09913 0.52882 0.19476 -0.36146 0.17429 102 7D+1 0.15197 0.12276 0.66835 0.28938 -0.03128 103 7D-1 0.48699 -0.39115 0.16357 -0.29307 0.20408 104 7D+2 0.37219 0.05657 -0.21586 0.38260 0.33790 105 7D-2 -0.31171 -0.34463 0.29710 0.04167 0.12394 106 8D 0 0.03244 0.17368 0.06451 -0.11918 0.05742 107 8D+1 0.05003 0.04025 0.22110 0.09556 -0.01092 108 8D-1 0.16091 -0.12821 0.05348 -0.09685 0.06698 109 8D+2 0.12281 0.01816 -0.07177 0.12633 0.11156 110 8D-2 -0.10323 -0.11286 0.09850 0.01367 0.04107 111 6 Cu 1S 0.00012 -0.00262 0.00018 0.00178 0.00076 112 2S -0.02840 -0.00995 0.02316 0.03474 0.01415 113 3S -0.00692 -0.08190 -0.02713 0.06017 0.03645 114 4PX 0.00179 0.00821 -0.00518 -0.00401 -0.00409 115 4PY -0.00386 -0.00569 0.00930 0.00210 0.00946 116 4PZ -0.00060 -0.00021 -0.00112 0.00419 -0.00261 117 5PX 0.00686 -0.06284 0.00568 0.03322 0.01742 118 5PY 0.01100 0.03155 -0.02791 -0.00414 -0.01736 119 5PZ 0.00339 -0.02841 -0.01042 -0.01830 -0.01002 120 6PX -0.02250 -0.00639 -0.01416 -0.00675 0.00432 121 6PY 0.00913 -0.00681 -0.00264 0.01848 -0.00292 122 6PZ -0.01522 -0.01823 -0.00931 -0.02068 0.00303 123 7D 0 -0.01932 -0.08187 -0.11213 0.06146 -0.05377 124 7D+1 0.10532 -0.12066 0.06323 0.12108 -0.02877 125 7D-1 -0.09749 0.03351 0.05888 0.03897 0.08833 126 7D+2 0.03329 0.09678 0.01972 -0.14321 -0.11081 127 7D-2 -0.08896 0.01090 0.05610 0.02756 0.03345 128 8D 0 -0.00410 -0.02589 -0.03501 0.01985 -0.01878 129 8D+1 0.03194 -0.03867 0.01632 0.03747 -0.01014 130 8D-1 -0.03185 0.01205 0.01866 0.01156 0.02826 131 8D+2 0.01027 0.02940 0.00562 -0.04431 -0.03487 132 8D-2 -0.02666 0.00515 0.01632 0.00888 0.01150 133 7 Cu 1S 0.00018 0.00017 0.00252 0.00001 -0.00095 134 2S 0.04277 -0.00479 -0.02581 0.00023 -0.06205 135 3S 0.02460 0.00136 0.05011 0.00076 -0.12485 136 4PX -0.00137 0.00464 0.00296 0.00749 -0.00233 137 4PY -0.00460 0.00303 -0.00072 0.00454 0.00260 138 4PZ 0.00384 0.00596 -0.00289 0.01119 0.00023 139 5PX -0.00926 -0.01862 0.00292 -0.03101 0.00547 140 5PY 0.01814 -0.01400 -0.00501 -0.01887 -0.01359 141 5PZ -0.00588 -0.02796 0.00546 -0.04615 0.00301 142 6PX -0.00350 0.00603 0.00695 -0.01145 -0.01003 143 6PY 0.00289 0.00235 -0.00781 -0.00664 -0.00059 144 6PZ 0.00196 0.00797 -0.00367 -0.01677 0.00655 145 7D 0 -0.15010 -0.05439 0.00129 -0.23848 0.15938 146 7D+1 -0.08187 0.03406 -0.05790 0.05669 0.33254 147 7D-1 -0.08762 -0.00704 0.00282 0.02845 0.15823 148 7D+2 -0.12258 0.04962 0.03472 0.06368 0.00252 149 7D-2 -0.14920 0.03488 -0.01372 0.11878 0.11396 150 8D 0 -0.04816 -0.01721 -0.00064 -0.07776 0.05184 151 8D+1 -0.02594 0.01099 -0.01959 0.01901 0.10846 152 8D-1 -0.02782 -0.00275 0.00100 0.00841 0.05040 153 8D+2 -0.03930 0.01615 0.01117 0.02150 -0.00025 154 8D-2 -0.04822 0.01072 -0.00593 0.03838 0.03783 155 8 C 1S 0.00270 -0.00084 -0.01093 -0.00005 -0.01096 156 2S -0.00161 0.00146 0.02277 0.00012 0.02084 157 3S -0.01742 0.00427 0.05020 0.00024 0.04821 158 4PX 0.00766 0.01404 0.00837 -0.00995 0.00410 159 4PY -0.01018 0.01073 0.03000 -0.00584 0.03137 160 4PZ 0.00089 0.01881 -0.02046 -0.01471 -0.01481 161 5PX -0.01189 -0.00652 -0.00557 -0.00605 -0.00447 162 5PY -0.00567 -0.00364 0.00487 -0.00361 0.01639 163 5PZ 0.00929 -0.01022 0.00364 -0.00850 -0.00354 164 9 O 1S -0.00112 0.00019 0.00175 0.00001 0.00157 165 2S 0.00297 -0.00051 -0.00512 -0.00002 -0.00576 166 3S 0.00413 -0.00083 -0.00721 -0.00013 -0.00138 167 4PX -0.00729 -0.02738 -0.02211 0.02004 -0.00649 168 4PY 0.01149 -0.01691 -0.01646 0.01207 -0.02441 169 4PZ -0.00385 -0.03561 0.02650 0.02992 0.01314 170 5PX 0.00051 -0.01431 -0.00939 0.01170 -0.00138 171 5PY 0.00240 -0.00839 -0.00651 0.00700 -0.00971 172 5PZ -0.00356 -0.01845 0.01141 0.01734 0.00421 71 72 73 74 75 O O O O V EIGENVALUES -- -0.25240 -0.21903 -0.20560 -0.15225 -0.09527 1 1 Cu 1S 0.00003 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0.00747 -0.00911 22 8D-2 0.03537 0.01099 0.03136 0.00138 -0.00011 23 2 Cu 1S -0.00313 0.00001 0.00012 0.00017 0.01251 24 2S 0.08191 0.00034 0.14095 0.00210 0.28178 25 3S -0.17857 0.00060 -0.04097 0.00447 0.02142 26 4PX 0.01915 -0.02589 -0.04397 0.01353 0.00305 27 4PY -0.01551 -0.01668 0.03113 0.00759 -0.05164 28 4PZ -0.00648 -0.03906 0.01622 0.02041 0.01956 29 5PX -0.05313 0.06424 0.11649 -0.04501 0.00156 30 5PY 0.06920 0.04129 -0.06448 -0.02612 0.23224 31 5PZ 0.00692 0.09750 -0.05068 -0.06736 -0.09842 32 6PX 0.01128 -0.01983 0.03747 -0.06998 0.07364 33 6PY 0.03347 -0.01170 -0.00293 -0.04076 0.06361 34 6PZ -0.02221 -0.02870 -0.02492 -0.10010 -0.07311 35 7D 0 -0.16146 -0.16300 0.06016 0.02286 0.00318 36 7D+1 -0.09349 0.05439 -0.05138 -0.03356 -0.01689 37 7D-1 -0.05599 -0.00820 -0.00484 0.03944 -0.01347 38 7D+2 -0.11042 0.06545 0.08515 -0.04362 0.00511 39 7D-2 -0.20617 0.06976 0.10224 0.00715 0.01555 40 8D 0 -0.05260 -0.05420 0.02008 0.00588 0.00104 41 8D+1 -0.02987 0.01683 -0.01929 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-0.00243 -0.07783 62 8D 0 0.01495 -0.01285 0.03748 -0.00027 0.00814 63 8D+1 -0.01648 -0.01891 -0.00349 0.00389 -0.00447 64 8D-1 -0.02925 -0.01539 0.00544 -0.00367 -0.01294 65 8D+2 0.02249 -0.00975 -0.02110 -0.00983 -0.01091 66 8D-2 0.01956 -0.01383 0.01969 -0.00267 -0.02223 67 4 Cu 1S 0.00079 0.00217 0.00087 0.01399 -0.00515 68 2S -0.01703 0.20344 0.04730 0.21286 -0.14109 69 3S 0.03773 0.00104 0.02236 0.16816 -0.03990 70 4PX -0.00506 -0.00235 -0.03830 -0.00120 0.00822 71 4PY -0.02542 -0.02230 0.00039 0.04992 0.02239 72 4PZ 0.00290 -0.01604 0.03231 -0.02391 0.01445 73 5PX 0.00391 0.00853 0.10470 0.00504 -0.03351 74 5PY 0.04350 0.03211 -0.03041 -0.18526 -0.03905 75 5PZ -0.02436 0.06007 -0.09398 0.08183 -0.06887 76 6PX -0.00280 0.01895 -0.00421 0.05055 -0.06128 77 6PY 0.00970 0.02674 0.02887 0.21146 -0.01532 78 6PZ -0.01367 0.02685 0.01998 0.02595 -0.01879 79 7D 0 -0.09623 0.10417 -0.16738 0.06511 0.04549 80 7D+1 0.03159 0.06661 0.08710 0.04429 -0.02407 81 7D-1 0.01881 -0.00305 -0.00226 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0.02781 102 7D+1 -0.09983 0.08812 -0.02084 0.00151 0.00527 103 7D-1 -0.13365 -0.09337 0.00033 0.02873 0.02805 104 7D+2 0.13758 0.11809 0.03563 0.00297 0.04132 105 7D-2 0.44371 0.01018 0.03128 0.04466 0.02217 106 8D 0 0.07781 -0.03569 0.00327 -0.01875 0.00798 107 8D+1 -0.03227 0.02863 -0.01004 -0.00054 0.00203 108 8D-1 -0.04424 -0.03019 0.00159 0.00920 0.00748 109 8D+2 0.04650 0.03830 0.01273 -0.00035 0.01105 110 8D-2 0.14976 0.00357 0.00458 0.01273 0.00675 111 6 Cu 1S 0.00079 -0.00219 0.00077 -0.01414 -0.00486 112 2S -0.01498 -0.20495 0.04188 -0.21745 -0.13737 113 3S 0.03562 -0.00146 0.02025 -0.16897 -0.03912 114 4PX 0.00450 -0.01895 -0.04394 -0.00140 -0.01657 115 4PY -0.01935 0.00799 -0.00213 -0.05078 0.00856 116 4PZ 0.01633 -0.01696 0.02432 0.02071 -0.02170 117 5PX 0.00620 0.05396 0.13505 -0.00073 0.05722 118 5PY 0.04367 0.00969 -0.01364 0.18626 0.01049 119 5PZ -0.01935 0.03687 -0.05106 -0.07839 0.06332 120 6PX 0.00633 0.02446 -0.02827 0.07678 -0.00881 121 6PY 0.01559 -0.00044 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0.10598 141 5PZ -0.01172 0.11129 -0.01864 -0.05801 -0.10750 142 6PX -0.00440 -0.00244 0.04356 -0.03496 0.02827 143 6PY 0.00278 -0.00134 -0.01476 -0.02214 0.03515 144 6PZ 0.00272 -0.00254 -0.02380 -0.05158 -0.03274 145 7D 0 -0.11839 0.15040 0.01760 -0.05939 0.00332 146 7D+1 -0.00104 -0.07858 0.06925 -0.01091 0.06257 147 7D-1 -0.00882 0.04913 -0.01449 0.04667 0.05383 148 7D+2 -0.09976 -0.09915 -0.05422 -0.01839 0.00010 149 7D-2 -0.17572 -0.05096 0.03225 0.04431 -0.03637 150 8D 0 -0.03791 0.05074 0.00510 -0.01804 0.00042 151 8D+1 -0.00061 -0.02664 0.02577 -0.00135 0.01925 152 8D-1 -0.00221 0.01685 -0.00585 0.01100 0.01583 153 8D+2 -0.03132 -0.03360 -0.02147 -0.00298 -0.00116 154 8D-2 -0.05668 -0.01706 0.01009 0.01203 -0.01151 155 8 C 1S 0.03525 0.00003 0.02452 -0.00075 -0.04486 156 2S -0.07192 -0.00005 -0.04489 0.00155 0.10179 157 3S -0.15006 -0.00002 -0.13848 0.00423 0.21786 158 4PX -0.01145 0.03239 0.04588 0.23241 0.02432 159 4PY -0.09956 0.01993 -0.07868 0.14002 0.09301 160 4PZ 0.04757 0.04867 0.00124 0.33592 -0.06354 161 5PX -0.00379 0.01020 0.00808 0.11043 0.01647 162 5PY -0.01789 0.00625 -0.03903 0.06747 0.04107 163 5PZ 0.00975 0.01519 0.01090 0.15909 -0.03280 164 9 O 1S -0.00512 -0.00004 -0.00372 0.00002 0.00457 165 2S 0.01514 0.00013 0.01107 -0.00024 -0.01397 166 3S 0.01798 0.00011 0.01192 0.00064 -0.01309 167 4PX 0.01545 -0.04874 -0.09423 -0.21111 -0.01783 168 4PY 0.06951 -0.03037 0.07536 -0.12631 -0.04491 169 4PZ -0.03747 -0.07417 0.03298 -0.30589 0.03682 170 5PX 0.00770 -0.02597 -0.05209 -0.14443 -0.01359 171 5PY 0.02696 -0.01626 0.04012 -0.08624 -0.02353 172 5PZ -0.01547 -0.03956 0.01881 -0.20948 0.02366 76 77 78 79 80 V V V V V EIGENVALUES -- -0.08999 -0.08416 -0.06108 -0.05984 -0.02977 1 1 Cu 1S 0.01320 0.00125 -0.00054 0.00543 0.00701 2 2S 0.23495 -0.02268 0.00285 0.08882 0.02250 3 3S 0.24832 0.02527 -0.00290 0.09605 0.11973 4 4PX -0.02966 0.03980 0.00814 0.04449 -0.03503 5 4PY -0.03188 -0.03628 0.00440 -0.02687 -0.06910 6 4PZ -0.03661 0.00169 0.01526 -0.02976 0.00822 7 5PX 0.11601 -0.16205 -0.03450 -0.15454 0.15286 8 5PY 0.15043 0.10811 -0.03627 0.13315 0.31461 9 5PZ 0.16142 -0.01207 -0.03714 0.12289 -0.02485 10 6PX 0.05398 -0.01580 -0.04659 -0.17105 0.17358 11 6PY 0.09108 0.06343 0.01518 0.06667 0.36077 12 6PZ 0.06243 -0.03157 -0.11314 0.11034 -0.06037 13 7D 0 0.00648 0.00217 -0.00402 0.01003 -0.02278 14 7D+1 0.01379 -0.01525 -0.02982 -0.01925 0.00201 15 7D-1 0.05130 0.01780 -0.02716 0.01621 -0.00546 16 7D+2 0.00523 -0.08592 -0.00775 -0.01555 -0.00853 17 7D-2 0.04226 -0.01514 0.01753 -0.04535 -0.00051 18 8D 0 0.00112 -0.00027 -0.00314 0.00496 -0.00795 19 8D+1 0.00496 -0.00401 -0.00753 -0.00575 0.00081 20 8D-1 0.01640 0.00505 -0.00860 0.00498 -0.00407 21 8D+2 0.00041 -0.02507 -0.00188 -0.00596 -0.00238 22 8D-2 0.01436 -0.00442 0.00470 -0.01289 0.00040 23 2 Cu 1S -0.00189 -0.00023 -0.00489 -0.00031 0.00027 24 2S -0.16644 -0.09605 -0.02153 0.00018 0.00274 25 3S 0.16187 0.11384 -0.09561 -0.00624 0.00947 26 4PX -0.01139 -0.00252 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-0.02574 0.01416 -0.08769 -0.02779 47 3S 0.24575 0.01978 0.00549 -0.10005 -0.12962 48 4PX 0.02795 0.02750 -0.00328 -0.05537 -0.00271 49 4PY 0.00462 -0.04262 -0.00926 0.02106 0.04639 50 4PZ 0.04894 -0.01417 -0.01491 0.01399 -0.06337 51 5PX -0.13232 -0.09469 -0.00116 0.22054 0.02784 52 5PY -0.00787 0.14561 0.01301 -0.09758 -0.20759 53 5PZ -0.20783 0.08014 0.06089 -0.02272 0.28707 54 6PX -0.05792 -0.00024 0.04196 0.19677 0.00379 55 6PY 0.02190 0.06998 0.08967 -0.04800 -0.25528 56 6PZ -0.10451 -0.01432 0.06766 -0.07189 0.31786 57 7D 0 0.04556 -0.04330 -0.00923 0.04594 -0.00489 58 7D+1 0.03573 0.04607 -0.02641 -0.01109 0.00577 59 7D-1 -0.00342 -0.05844 -0.03070 -0.00762 0.00976 60 7D+2 0.03759 -0.00519 -0.00116 -0.01554 0.01694 61 7D-2 0.00211 -0.02417 0.01255 0.02645 0.01332 62 8D 0 0.01535 -0.01211 -0.00199 0.01462 -0.00209 63 8D+1 0.01215 0.01329 -0.00798 -0.00478 0.00328 64 8D-1 -0.00229 -0.01699 -0.00846 -0.00141 0.00337 65 8D+2 0.01107 -0.00218 -0.00199 -0.00544 0.00715 66 8D-2 0.00026 -0.00765 0.00265 0.00620 0.00344 67 4 Cu 1S 0.00328 -0.00577 0.00328 -0.00186 -0.00091 68 2S 0.00488 -0.15785 0.09799 -0.09926 -0.09385 69 3S 0.09755 -0.05541 -0.03599 0.02191 0.09723 70 4PX -0.03185 -0.00909 -0.03097 0.04312 -0.01307 71 4PY 0.01151 0.03761 0.00644 0.02948 0.04430 72 4PZ -0.03546 0.00889 0.03399 -0.01607 0.01496 73 5PX 0.12368 0.04375 0.13740 -0.16640 0.03857 74 5PY 0.00860 -0.10961 -0.06647 -0.07506 -0.15017 75 5PZ 0.12888 -0.06550 -0.10978 0.04993 -0.06550 76 6PX 0.00461 -0.04905 -0.04542 -0.00739 -0.04521 77 6PY -0.04394 -0.00179 0.10513 0.08108 0.12366 78 6PZ 0.02275 0.03617 0.08421 -0.00293 0.03359 79 7D 0 0.02736 0.02786 -0.03071 0.00019 0.02933 80 7D+1 0.01639 0.04311 -0.04347 0.00163 -0.00670 81 7D-1 -0.06556 -0.03803 -0.05037 -0.01304 0.04267 82 7D+2 0.06961 0.01884 0.07863 0.05035 0.02449 83 7D-2 -0.03621 0.02907 0.09070 0.00701 -0.05938 84 8D 0 0.01017 0.01008 -0.00757 -0.00165 0.00513 85 8D+1 0.00340 0.00914 -0.00842 -0.00186 -0.00273 86 8D-1 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106 8D 0 -0.00769 -0.00556 -0.00744 0.01289 -0.00181 107 8D+1 -0.01153 -0.00103 0.01066 -0.00858 0.00015 108 8D-1 0.00235 0.00865 -0.00402 0.00860 0.00009 109 8D+2 0.00401 0.00341 -0.01465 -0.01348 0.00105 110 8D-2 -0.01382 -0.01436 -0.00775 -0.00252 0.00072 111 6 Cu 1S 0.00363 -0.00573 0.00297 0.00221 0.00109 112 2S 0.01037 -0.15624 0.08420 0.11126 0.09412 113 3S 0.10079 -0.05173 -0.03210 -0.03304 -0.09029 114 4PX 0.01129 -0.02441 -0.04025 -0.02693 0.03570 115 4PY 0.03964 0.02777 0.00035 -0.01697 -0.02955 116 4PZ 0.02847 -0.01298 0.00918 0.04923 0.01686 117 5PX -0.05497 0.11140 0.15915 0.10733 -0.13294 118 5PY -0.10893 -0.06621 -0.04545 0.02103 0.08748 119 5PZ -0.13634 0.03187 -0.03579 -0.17207 -0.06458 120 6PX -0.00532 -0.04963 -0.13045 0.01491 0.08530 121 6PY -0.04418 -0.00228 0.06481 -0.05895 -0.10633 122 6PZ 0.00969 0.03378 -0.03685 0.03195 0.03086 123 7D 0 -0.02140 0.02280 0.08930 -0.00957 0.04256 124 7D+1 -0.05319 0.00793 -0.09910 0.02098 -0.00780 125 7D-1 0.07415 0.02186 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-0.23909 -0.60777 11 6PY -0.09649 -0.23027 0.01827 0.43715 0.28736 12 6PZ -0.15543 -0.22780 0.42697 -0.26241 0.03059 13 7D 0 -0.01303 -0.01208 -0.00199 0.00587 0.00754 14 7D+1 -0.04963 0.00698 -0.02585 0.00112 0.01715 15 7D-1 0.00572 0.05506 0.01571 0.00393 -0.01348 16 7D+2 0.01634 -0.02143 -0.00073 0.01919 -0.01276 17 7D-2 -0.00830 0.01174 0.01480 0.03557 0.01332 18 8D 0 -0.00494 -0.00368 0.00305 -0.00126 0.00099 19 8D+1 -0.01117 0.00212 -0.00586 0.00089 -0.00024 20 8D-1 -0.00053 0.01376 0.00447 0.00017 -0.00279 21 8D+2 0.00075 -0.00670 0.00124 0.00388 -0.00535 22 8D-2 -0.00338 0.00296 0.00306 0.00555 -0.00128 23 2 Cu 1S -0.00418 0.00765 0.00131 -0.00067 -0.00004 24 2S -0.06569 0.06549 0.01009 0.02690 -0.00017 25 3S -0.19314 0.43334 0.07435 0.30674 0.00553 26 4PX 0.06443 -0.01108 0.03393 -0.00042 0.00259 27 4PY -0.03244 -0.06269 0.00950 0.00457 0.00136 28 4PZ -0.03192 0.01887 0.05439 -0.00179 0.00312 29 5PX -0.19521 0.03661 -0.10518 -0.08469 -0.00517 30 5PY 0.06886 0.23207 -0.02302 0.01578 -0.00107 31 5PZ 0.10899 -0.07689 -0.17260 0.05290 -0.00359 32 6PX -0.24862 0.05227 -0.03435 0.12574 -0.01891 33 6PY 0.02211 0.36656 0.04483 -0.25852 -0.01500 34 6PZ 0.16129 -0.16137 -0.08347 0.02050 -0.03665 35 7D 0 -0.01242 -0.01783 0.02421 0.02247 0.00563 36 7D+1 0.00346 -0.00082 -0.02957 -0.03035 -0.01153 37 7D-1 -0.01581 -0.01463 0.03079 0.00003 0.01623 38 7D+2 -0.02434 -0.00502 -0.03994 0.04105 -0.01434 39 7D-2 -0.00837 -0.01021 -0.00064 0.03590 0.00473 40 8D 0 -0.00383 -0.00618 0.00741 0.00664 0.00157 41 8D+1 0.00200 -0.00232 -0.00808 -0.00832 -0.00203 42 8D-1 -0.00328 -0.00914 0.00642 -0.00149 0.00270 43 8D+2 -0.00694 -0.00511 -0.01109 0.01036 -0.00256 44 8D-2 -0.00367 -0.00054 -0.00074 0.01168 0.00058 45 3 Cu 1S -0.00030 -0.00714 -0.00355 -0.00251 0.00204 46 2S 0.06338 -0.11072 0.04245 -0.06798 0.04765 47 3S -0.03309 -0.17059 0.06051 -0.30133 0.27215 48 4PX -0.02069 -0.01715 -0.04673 -0.00562 -0.02608 49 4PY -0.01057 0.01504 -0.03627 -0.01754 0.03306 50 4PZ -0.01487 -0.00771 -0.03638 0.00304 0.03673 51 5PX 0.07006 0.12613 0.22127 0.01843 0.12576 52 5PY 0.04016 -0.09537 0.15851 0.09562 -0.14599 53 5PZ 0.02350 0.08177 0.18147 -0.01246 -0.16818 54 6PX 0.15710 0.15775 0.35486 -0.05516 0.38981 55 6PY -0.00850 -0.13995 0.23875 0.57204 -0.38571 56 6PZ 0.06049 0.03636 0.31661 0.04814 -0.35598 57 7D 0 -0.00981 0.02054 0.00032 0.03216 -0.00452 58 7D+1 -0.04010 0.03510 0.01928 -0.00337 -0.01454 59 7D-1 -0.01237 -0.01983 0.01250 -0.00165 0.00726 60 7D+2 0.03033 0.03229 -0.01422 0.01347 0.01850 61 7D-2 -0.01718 -0.03127 -0.00834 0.02196 -0.01758 62 8D 0 -0.00402 0.00468 0.00112 0.00632 0.00391 63 8D+1 -0.00909 0.00974 0.00420 -0.00138 -0.00186 64 8D-1 -0.00467 -0.00501 0.00050 0.00010 0.00344 65 8D+2 0.00392 0.00781 -0.00560 0.00085 0.00315 66 8D-2 -0.00547 -0.00763 -0.00439 0.00206 -0.00083 67 4 Cu 1S 0.00056 0.00493 0.00195 0.00294 -0.00028 68 2S -0.00298 0.03353 -0.00775 0.05498 -0.02023 69 3S -0.06643 0.20753 -0.25620 0.23736 -0.24446 70 4PX 0.00955 -0.02804 -0.02661 -0.02195 -0.02032 71 4PY -0.00728 0.00754 0.00349 0.00236 0.01646 72 4PZ -0.01982 -0.05470 -0.03278 0.00030 0.01968 73 5PX 0.00851 0.12904 0.17837 0.05019 0.13811 74 5PY 0.00097 -0.08771 0.06203 0.02569 -0.07032 75 5PZ 0.07244 0.22782 0.21140 0.06415 -0.07055 76 6PX 0.04218 0.12645 0.15370 0.09720 0.22471 77 6PY -0.01723 -0.09812 -0.17671 0.17624 -0.00247 78 6PZ 0.03750 0.30050 0.20086 0.47356 0.02268 79 7D 0 0.04172 0.02250 -0.04744 -0.04472 0.00904 80 7D+1 -0.02158 0.00938 -0.03585 0.02747 0.02259 81 7D-1 0.01584 0.02029 -0.04784 0.04524 0.01314 82 7D+2 -0.01232 0.02765 -0.04756 -0.07040 -0.05280 83 7D-2 0.02587 0.03082 0.01352 -0.01064 0.04500 84 8D 0 0.01328 0.00965 -0.01172 -0.01238 0.00343 85 8D+1 -0.00886 0.00412 -0.01017 0.00740 0.00405 86 8D-1 0.00346 -0.00038 -0.01267 0.00522 0.00433 87 8D+2 -0.00015 0.00781 -0.01105 -0.01194 -0.01115 88 8D-2 0.00811 0.00275 -0.00233 -0.00051 0.00972 89 5 Cu 1S 0.00953 -0.00371 -0.00053 -0.00040 -0.00004 90 2S 0.02007 -0.14535 -0.02647 0.08579 -0.00044 91 3S 0.19859 0.03540 0.01027 0.55870 0.00611 92 4PX -0.05065 -0.00940 -0.00239 0.02998 -0.03518 93 4PY 0.06266 0.00207 0.00134 0.01694 -0.02101 94 4PZ 0.00905 0.00649 0.00146 -0.02598 -0.05262 95 5PX 0.22274 -0.05161 0.01241 -0.18863 0.16637 96 5PY -0.26817 0.01662 0.01039 -0.03981 0.10068 97 5PZ -0.04310 0.01707 0.02973 0.13856 0.25071 98 6PX 0.33209 0.04226 0.06305 -0.51843 0.41036 99 6PY -0.27601 -0.04602 0.01786 -0.35402 0.23883 100 6PZ -0.11492 -0.04026 0.06301 0.49302 0.61754 101 7D 0 -0.00966 -0.00876 -0.00165 -0.00226 -0.00023 102 7D+1 -0.00208 -0.03461 -0.02345 -0.03012 -0.01495 103 7D-1 -0.01823 0.01462 0.03088 -0.02010 0.02245 104 7D+2 -0.02079 0.04177 -0.01623 0.00449 -0.01939 105 7D-2 -0.00316 -0.02880 0.00705 0.00978 0.01019 106 8D 0 -0.00239 -0.00263 0.00229 -0.00262 -0.00324 107 8D+1 0.00092 -0.01038 -0.00632 -0.00760 -0.00034 108 8D-1 -0.00340 0.00419 0.00675 -0.00093 0.00177 109 8D+2 -0.00536 0.01197 -0.00392 0.00268 -0.00036 110 8D-2 -0.00155 -0.00705 0.00003 -0.00353 0.00221 111 6 Cu 1S 0.00060 0.00549 0.00002 0.00296 0.00043 112 2S -0.00318 0.02726 0.01952 0.05400 0.02288 113 3S -0.07662 0.12001 0.31478 0.22648 0.26207 114 4PX 0.02286 0.03265 -0.00219 -0.01221 0.03023 115 4PY 0.00186 0.05284 -0.01092 0.01028 -0.00962 116 4PZ 0.00051 0.03802 -0.01476 0.01726 -0.00388 117 5PX -0.05687 -0.13487 0.07551 -0.03153 -0.14302 118 5PY -0.04326 -0.26573 0.02972 -0.03607 0.06664 119 5PZ -0.02944 -0.17792 0.17165 -0.07028 0.06058 120 6PX -0.00416 -0.17457 -0.02286 -0.39566 -0.10281 121 6PY -0.05444 -0.35386 0.17617 -0.14660 0.07879 122 6PZ -0.03783 -0.14079 0.02964 -0.28516 0.16768 123 7D 0 -0.00725 0.02408 0.01706 0.00308 -0.01932 124 7D+1 0.01548 -0.00093 0.03495 0.06412 -0.05087 125 7D-1 -0.02454 -0.00903 0.07109 -0.03563 0.04012 126 7D+2 0.03710 0.01313 0.05100 -0.02077 0.00828 127 7D-2 0.03180 0.01690 0.02411 -0.06463 -0.01871 128 8D 0 -0.00195 -0.00066 0.00642 0.00396 -0.00357 129 8D+1 0.00093 -0.00207 0.01003 0.01008 -0.01176 130 8D-1 -0.00613 0.00228 0.01687 -0.00644 0.00852 131 8D+2 0.01290 -0.00019 0.01191 -0.00824 -0.00042 132 8D-2 0.01109 0.00664 0.00928 -0.01243 -0.00429 133 7 Cu 1S -0.00711 0.00473 0.00076 -0.00348 -0.00015 134 2S 0.00619 0.05199 0.01029 -0.09947 -0.00120 135 3S -0.05092 0.30810 0.05449 -0.35046 0.00359 136 4PX -0.05373 0.01865 0.02548 0.00768 -0.02098 137 4PY -0.00880 -0.01762 0.01092 -0.01968 -0.01220 138 4PZ 0.03984 -0.01677 0.03150 0.00387 -0.03019 139 5PX 0.26206 -0.06774 -0.04866 -0.06710 0.11585 140 5PY 0.00911 0.01119 -0.02286 0.07086 0.06713 141 5PZ -0.18319 0.06378 -0.05124 0.01297 0.16672 142 6PX 0.36021 -0.18907 -0.00721 -0.20164 0.12615 143 6PY -0.07481 0.01330 0.01467 0.10517 0.06487 144 6PZ -0.21649 0.11620 0.05039 0.09773 0.18376 145 7D 0 -0.00682 0.00206 -0.06613 0.01948 -0.00568 146 7D+1 -0.00441 0.01548 0.01923 0.02183 0.03129 147 7D-1 0.01789 0.02717 0.01251 0.02141 -0.04627 148 7D+2 0.01065 -0.00201 0.01899 0.01431 0.04233 149 7D-2 -0.02507 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-0.02705 0.01928 -0.00776 16 7D+2 0.02552 0.00651 0.02160 0.04737 -0.03219 17 7D-2 -0.03294 -0.04110 0.02382 0.00399 -0.01434 18 8D 0 0.00890 -0.01166 -0.00703 0.00199 0.00113 19 8D+1 -0.00419 0.00137 -0.00301 0.00050 -0.01109 20 8D-1 -0.00752 -0.00517 -0.00839 0.00332 -0.00333 21 8D+2 0.00846 0.00016 0.00659 0.00760 -0.00765 22 8D-2 -0.00659 -0.00718 0.00308 0.00020 -0.00725 23 2 Cu 1S -0.00337 0.00370 0.00054 0.00339 0.00002 24 2S -0.08172 0.15941 0.14339 -0.06755 0.00585 25 3S -0.47341 2.06397 2.12883 -1.17654 -0.17375 26 4PX 0.01647 0.00929 0.01524 -0.00258 -0.00464 27 4PY 0.01464 -0.01440 0.00929 -0.00838 0.00015 28 4PZ -0.01735 -0.00031 -0.01422 0.00572 0.00390 29 5PX -0.02089 -0.11187 -0.09570 0.00479 0.05751 30 5PY 0.04762 -0.01698 -0.11020 0.11625 -0.00501 31 5PZ -0.00670 0.08317 0.11038 -0.05537 -0.04105 32 6PX 0.35738 -0.26727 -0.22414 0.63057 -0.60267 33 6PY 0.50412 0.42784 -0.03006 0.63160 0.34102 34 6PZ -0.44825 0.00426 0.18252 -0.72391 0.21449 35 7D 0 -0.00416 -0.00134 0.00617 0.01338 0.02533 36 7D+1 0.00577 -0.00009 0.03375 0.03635 0.05491 37 7D-1 0.04737 0.01843 0.01216 0.02551 -0.00899 38 7D+2 0.03245 0.01417 -0.01116 0.00388 -0.02728 39 7D-2 -0.03984 -0.01473 -0.00033 0.00180 0.04077 40 8D 0 0.00021 0.00013 -0.00086 0.00342 0.00737 41 8D+1 0.00494 -0.00136 0.00458 0.00864 0.01931 42 8D-1 0.01483 0.00122 0.00257 0.00428 -0.00306 43 8D+2 0.00887 0.00203 -0.00224 -0.00024 -0.01090 44 8D-2 -0.01021 -0.00062 -0.00332 0.00208 0.01190 45 3 Cu 1S -0.00179 0.00144 -0.00103 0.00069 -0.00146 46 2S -0.10713 0.00139 -0.06197 0.00994 -0.08466 47 3S -0.68590 0.11200 -0.57472 -0.07975 -1.04619 48 4PX -0.01330 -0.00109 0.00052 0.02151 0.01258 49 4PY 0.00310 -0.00955 0.00501 0.00864 -0.01127 50 4PZ 0.00162 0.00832 -0.02463 -0.01929 -0.01656 51 5PX 0.05859 -0.02425 -0.06924 -0.10657 -0.08367 52 5PY 0.01573 0.01801 -0.02440 -0.03401 0.04094 53 5PZ -0.06232 -0.04065 0.10862 0.09906 -0.01614 54 6PX -0.07627 -0.37089 -0.77770 -0.61111 -0.52184 55 6PY 0.61737 -0.15499 -0.11793 0.57866 -0.43382 56 6PZ -0.73057 -0.23099 -0.06762 0.75846 -0.59023 57 7D 0 -0.03453 -0.00601 0.03148 0.03151 -0.03280 58 7D+1 -0.01691 -0.02441 -0.04319 -0.01097 -0.00979 59 7D-1 0.03499 0.01818 -0.01244 0.03831 -0.03387 60 7D+2 0.00909 -0.04109 -0.01657 0.01881 0.00013 61 7D-2 0.01922 -0.04516 -0.00253 -0.00544 -0.01061 62 8D 0 -0.00856 -0.00088 0.00497 0.00280 -0.01291 63 8D+1 -0.00845 -0.00598 -0.01162 -0.00167 -0.00460 64 8D-1 0.00807 0.00134 -0.00053 0.00633 -0.00726 65 8D+2 0.00198 -0.00938 -0.00448 0.00498 0.00083 66 8D-2 0.00776 -0.00933 0.00073 0.00109 -0.00224 67 4 Cu 1S 0.00071 -0.00475 -0.00002 0.00219 -0.00030 68 2S 0.07859 -0.10540 0.03296 0.05304 -0.06813 69 3S 1.10207 -1.02780 0.80733 0.17878 -0.77099 70 4PX 0.01539 0.02034 0.00940 0.01202 -0.00362 71 4PY -0.00851 0.00640 -0.00852 -0.00359 0.01427 72 4PZ 0.02291 0.01827 0.00026 -0.01989 -0.00450 73 5PX -0.05593 -0.08181 -0.03286 -0.05908 0.06884 74 5PY 0.11657 -0.07022 0.03913 0.06929 -0.01675 75 5PZ -0.15256 -0.00451 0.02643 0.09112 0.09426 76 6PX 0.08029 -0.08091 0.24875 -0.23222 0.33866 77 6PY 0.21499 -0.15785 -0.27576 0.28104 -0.39304 78 6PZ 0.25424 0.03602 0.28416 0.27565 0.24522 79 7D 0 -0.00895 -0.00607 -0.02346 -0.02186 -0.00542 80 7D+1 -0.02634 0.01358 -0.03590 0.01638 0.00311 81 7D-1 -0.00514 0.00534 0.02921 -0.02026 0.01498 82 7D+2 -0.04216 0.00733 0.02184 -0.00472 -0.02185 83 7D-2 0.03789 0.03293 0.00023 0.04605 0.01022 84 8D 0 -0.00212 -0.00007 -0.00517 0.00021 0.00230 85 8D+1 -0.00462 -0.00001 -0.00833 0.00315 0.00209 86 8D-1 -0.00191 0.00454 0.00991 -0.00794 0.00063 87 8D+2 -0.01446 0.00390 0.00292 -0.00453 -0.00324 88 8D-2 0.00910 0.00397 0.00002 0.00772 -0.00125 89 5 Cu 1S -0.00073 0.00066 -0.00134 0.00337 -0.00057 90 2S -0.07012 0.03591 -0.09341 0.08689 0.09315 91 3S -0.11303 0.52278 -0.67614 1.12224 1.04860 92 4PX 0.01168 -0.00087 -0.00331 -0.01790 0.00055 93 4PY 0.02135 0.02310 -0.02312 0.00283 -0.01498 94 4PZ -0.01613 -0.00932 0.01171 0.01036 0.00659 95 5PX -0.05130 -0.02848 0.06590 0.01981 -0.07100 96 5PY -0.07669 -0.16788 0.06124 0.03402 0.08322 97 5PZ 0.06259 0.09018 -0.06987 -0.02361 0.01274 98 6PX 0.29475 -0.06971 0.84388 -0.40120 -0.59742 99 6PY -0.38777 -0.56506 0.22704 -0.00704 0.85898 100 6PZ -0.05461 0.28218 -0.68125 0.31155 0.05247 101 7D 0 -0.00425 0.03116 0.01019 0.00013 -0.00747 102 7D+1 0.02057 0.00759 0.02742 0.01390 -0.01418 103 7D-1 -0.00743 0.01182 -0.00656 0.01965 0.00965 104 7D+2 -0.02415 0.02956 -0.01773 0.00481 0.01127 105 7D-2 -0.00140 0.04018 0.01893 -0.01481 -0.01781 106 8D 0 -0.00207 0.00608 0.00538 -0.00369 -0.00106 107 8D+1 0.00757 -0.00008 0.00604 -0.00279 -0.00838 108 8D-1 -0.00225 0.00071 -0.00383 0.00350 0.00283 109 8D+2 -0.00909 0.00567 -0.00339 0.00186 0.00721 110 8D-2 -0.00177 0.00912 0.01064 -0.00797 -0.00358 111 6 Cu 1S 0.00058 -0.00466 0.00001 0.00246 -0.00032 112 2S 0.07831 -0.10560 0.03290 0.05697 -0.06266 113 3S 1.08270 -1.05258 0.80933 0.18660 -0.69987 114 4PX -0.00965 -0.00832 0.00683 0.02359 -0.00299 115 4PY -0.02447 -0.01154 -0.00996 0.00318 0.01364 116 4PZ -0.01323 -0.02407 -0.00348 -0.00328 -0.00298 117 5PX 0.06204 -0.01108 -0.04993 -0.13138 -0.03957 118 5PY 0.19140 -0.02417 0.02750 0.02857 -0.07761 119 5PZ 0.01537 0.10098 0.00013 -0.01231 -0.06846 120 6PX -0.25395 -0.02662 -0.03347 -0.44389 0.09583 121 6PY 0.01286 -0.12027 -0.45161 0.14391 -0.51531 122 6PZ -0.24056 0.12607 -0.11909 -0.05098 -0.09553 123 7D 0 0.00800 0.03526 0.01286 0.04335 0.00566 124 7D+1 0.00594 0.00813 -0.02688 -0.00117 0.02116 125 7D-1 -0.06396 -0.00582 -0.00395 -0.02471 -0.01691 126 7D+2 -0.00070 -0.00022 0.03725 -0.02609 0.00157 127 7D-2 0.00642 0.00970 -0.03102 0.01384 -0.00793 128 8D 0 0.00062 0.00525 0.00267 0.00338 -0.00225 129 8D+1 0.00431 0.00046 -0.00347 0.00099 0.00445 130 8D-1 -0.01745 0.00104 -0.00203 -0.00628 -0.00035 131 8D+2 -0.00264 0.00457 0.01032 -0.00735 -0.00100 132 8D-2 0.00147 0.00008 -0.00878 0.00673 0.00082 133 7 Cu 1S 0.00254 -0.00063 -0.00502 -0.00264 -0.00044 134 2S 0.08734 -0.01168 -0.08444 -0.04981 0.18954 135 3S 1.37937 -0.09578 -0.49517 -0.64552 2.59380 136 4PX -0.01221 -0.01542 -0.03586 -0.02173 0.00339 137 4PY 0.04076 0.03599 -0.01567 0.02277 -0.02395 138 4PZ -0.00842 -0.00438 0.03108 0.00535 0.00747 139 5PX 0.11072 0.03994 0.12800 0.13665 0.12910 140 5PY -0.15547 -0.23416 0.09903 -0.10064 0.10158 141 5PZ -0.01229 0.06908 -0.12914 -0.05401 -0.13201 142 6PX -0.16642 -0.03228 -0.22830 1.26772 1.08470 143 6PY -0.40720 -0.92525 0.57880 -0.76030 -0.03123 144 6PZ 0.27959 0.41025 -0.09980 -0.54544 -0.70276 145 7D 0 0.02465 -0.01328 0.00586 -0.01613 0.00326 146 7D+1 0.03013 0.03562 0.00635 -0.05737 -0.00898 147 7D-1 0.00862 0.02085 -0.01696 -0.00856 0.01034 148 7D+2 0.00281 -0.02075 -0.01458 0.02431 0.01900 149 7D-2 0.03069 -0.03621 0.02003 -0.01610 -0.00322 150 8D 0 0.00917 -0.00134 0.00134 -0.00201 0.00285 151 8D+1 0.00460 0.01184 0.00574 -0.01319 -0.00079 152 8D-1 0.00326 0.00508 -0.00367 -0.00165 0.00761 153 8D+2 0.00613 -0.00608 -0.00644 0.00709 0.00938 154 8D-2 0.01170 -0.00610 0.00429 -0.00146 -0.00146 155 8 C 1S 0.02526 0.00416 -0.00571 0.01994 -0.00651 156 2S -0.05349 -0.02788 0.01487 -0.04958 -0.00627 157 3S -0.17013 -0.00552 0.04376 -0.14041 0.13373 158 4PX 0.04907 0.06935 0.03069 0.10236 -0.03861 159 4PY -0.05630 -0.05071 0.00104 -0.07714 0.01280 160 4PZ -0.00627 -0.02350 -0.02323 -0.03253 0.02002 161 5PX 0.04948 0.06736 0.02645 0.12331 -0.01389 162 5PY -0.07662 0.00516 0.00839 -0.04600 0.09090 163 5PZ -0.00032 -0.04854 -0.02337 -0.06280 -0.02743 164 9 O 1S -0.00844 0.01153 0.00035 -0.00071 0.00364 165 2S 0.02644 -0.03344 -0.00121 0.00106 -0.01401 166 3S 0.03072 -0.04781 0.00315 0.00928 0.00067 167 4PX -0.02837 -0.03124 -0.01755 -0.03704 0.01125 168 4PY 0.04723 0.02787 0.01069 0.02941 -0.00736 169 4PZ -0.00218 0.00872 0.00846 0.01210 -0.00595 170 5PX -0.02807 -0.03061 -0.01605 -0.04633 0.00971 171 5PY 0.02757 0.03257 0.00508 0.03118 -0.00856 172 5PZ 0.00594 0.00692 0.00988 0.01762 -0.00395 91 92 93 94 95 V V V V V EIGENVALUES -- 0.04214 0.04337 0.04597 0.05502 0.05661 1 1 Cu 1S 0.00152 -0.00150 -0.00173 -0.00024 0.00030 2 2S 0.13247 -0.02340 -0.06010 -0.03279 0.03592 3 3S 2.14691 -0.48060 -0.61462 -0.42912 0.85770 4 4PX -0.00081 0.02027 -0.00139 0.00275 0.00670 5 4PY -0.03744 0.01104 -0.00016 0.01085 -0.01557 6 4PZ -0.01312 0.01980 0.03431 -0.01485 -0.02405 7 5PX -0.03496 -0.09533 0.01983 -0.00913 -0.01679 8 5PY 0.06417 -0.06655 0.01904 -0.04012 0.04045 9 5PZ -0.01449 -0.08491 -0.18504 0.07780 0.11919 10 6PX -0.18355 1.33409 -0.92321 -0.27328 -0.86856 11 6PY -0.44805 -0.03620 0.84078 -0.99660 0.48117 12 6PZ -0.99509 -0.98291 -0.32546 1.26218 -0.36970 13 7D 0 -0.00063 0.00733 0.00800 -0.02756 0.01914 14 7D+1 -0.01715 0.00257 0.00764 0.00784 0.03090 15 7D-1 0.01828 0.02581 0.01201 0.00891 -0.02286 16 7D+2 -0.01042 -0.02029 0.03251 -0.01468 -0.00345 17 7D-2 0.00807 -0.03963 0.01759 0.00578 0.00378 18 8D 0 -0.00315 -0.00014 0.00097 -0.00073 0.00489 19 8D+1 0.00078 -0.00173 0.00008 0.00052 0.00420 20 8D-1 0.01157 0.00276 -0.00105 0.00143 -0.00048 21 8D+2 -0.00814 -0.00514 0.00390 -0.00115 -0.00512 22 8D-2 0.00356 -0.00622 0.00254 0.00042 -0.00054 23 2 Cu 1S -0.00004 0.00010 0.00007 0.00436 0.00296 24 2S 0.00089 -0.00004 -0.00084 0.02626 0.02552 25 3S 0.03004 -0.00121 -0.01321 -0.21339 0.33739 26 4PX 0.01716 -0.00362 -0.01206 -0.00868 -0.04803 27 4PY 0.01058 -0.00249 -0.00824 -0.02777 0.04145 28 4PZ 0.02480 -0.00585 -0.01795 0.01735 0.01257 29 5PX -0.11907 0.06527 0.06769 0.08662 0.34928 30 5PY -0.07478 0.04251 0.04853 0.23127 -0.32012 31 5PZ -0.16900 0.09773 0.10359 -0.15722 -0.08984 32 6PX -0.92445 -0.56777 0.63436 0.59534 3.09992 33 6PY -0.60079 -0.33940 0.42564 2.07199 -1.75279 34 6PZ -1.35993 -0.87640 0.91580 -1.16985 -0.98462 35 7D 0 0.00639 0.01213 -0.00569 0.00218 0.00043 36 7D+1 0.01689 0.01884 0.01199 0.00497 0.01089 37 7D-1 -0.03330 -0.03604 -0.01562 0.03143 0.01010 38 7D+2 0.02567 0.02662 0.01601 0.02280 -0.00113 39 7D-2 -0.01786 -0.02215 -0.00429 -0.02138 -0.01385 40 8D 0 0.00363 0.00328 -0.00027 0.00064 -0.00157 41 8D+1 0.00544 0.00555 0.00171 0.00257 0.00467 42 8D-1 -0.01156 -0.01067 -0.00256 0.00863 0.00045 43 8D+2 0.00844 0.00799 0.00238 0.00560 -0.00460 44 8D-2 -0.00688 -0.00628 -0.00090 -0.00568 -0.00446 45 3 Cu 1S -0.00145 0.00155 0.00171 -0.00021 0.00025 46 2S -0.12846 0.02514 0.06006 -0.03519 0.03495 47 3S -2.08729 0.51615 0.61113 -0.48495 0.85095 48 4PX -0.02452 0.01135 0.02930 0.00941 0.03055 49 4PY 0.02236 0.00948 0.01790 0.01604 0.00024 50 4PZ -0.02153 0.02654 0.00587 -0.00690 0.00432 51 5PX 0.03174 -0.05014 -0.15694 -0.05656 -0.13808 52 5PY -0.06962 -0.03002 -0.10657 -0.07228 -0.03686 53 5PZ -0.00084 -0.12596 -0.01071 0.02146 -0.01433 54 6PX -0.86469 -1.41317 0.39301 -0.75293 -0.08278 55 6PY -0.19231 -0.01621 -1.14167 -1.28273 1.03549 56 6PZ -0.59157 0.88696 -0.36154 0.36307 0.36671 57 7D 0 0.00047 0.03471 -0.02472 0.01334 -0.00416 58 7D+1 -0.00503 -0.02570 0.00333 0.00840 0.01370 59 7D-1 0.02003 -0.00910 -0.01962 -0.01269 0.01470 60 7D+2 -0.02004 -0.00897 -0.01788 -0.01023 -0.02186 61 7D-2 0.00823 0.02716 -0.01366 -0.02213 0.03215 62 8D 0 -0.00300 0.00671 -0.00239 0.00032 -0.00361 63 8D+1 -0.00977 -0.00269 0.00210 0.00122 0.00631 64 8D-1 0.00697 0.00128 -0.00149 -0.00058 0.00013 65 8D+2 -0.00470 -0.00064 -0.00092 0.00023 -0.00178 66 8D-2 0.00701 0.00504 -0.00292 -0.00087 0.00392 67 4 Cu 1S 0.00069 -0.00088 0.00435 0.00008 -0.00010 68 2S -0.08656 -0.09347 0.06256 0.01243 -0.01492 69 3S -1.19770 -1.62330 0.13561 0.59632 -0.59070 70 4PX -0.01121 0.03478 -0.01256 -0.00339 -0.00352 71 4PY 0.02451 -0.00105 -0.00700 0.00260 0.00447 72 4PZ -0.00803 -0.01549 -0.01091 -0.00164 0.02310 73 5PX 0.10558 -0.09792 0.10805 -0.02448 0.09558 74 5PY -0.20665 0.05990 0.08025 -0.01686 -0.06516 75 5PZ 0.07671 0.22443 0.11423 -0.06951 -0.11652 76 6PX 0.99406 -1.04302 0.72783 0.11774 -0.10728 77 6PY -0.00471 -0.17793 -0.05759 0.55154 -0.19876 78 6PZ 0.65556 0.92348 1.30904 -1.20851 0.57721 79 7D 0 -0.00514 -0.01433 -0.03168 0.01463 -0.01954 80 7D+1 -0.03314 0.00568 -0.02129 0.00145 0.00633 81 7D-1 -0.00760 0.00800 0.02304 -0.02876 0.01963 82 7D+2 -0.00096 0.00839 -0.01895 -0.01210 -0.00792 83 7D-2 0.00665 0.00459 0.02353 -0.00823 0.00351 84 8D 0 -0.00093 -0.00349 -0.00510 0.00013 -0.00338 85 8D+1 -0.00711 -0.00552 -0.00470 0.00163 -0.00011 86 8D-1 -0.00321 -0.00014 0.00354 -0.00286 0.00190 87 8D+2 0.00493 0.00871 -0.00408 -0.00573 -0.00083 88 8D-2 0.00095 -0.00134 0.00175 0.00196 -0.00195 89 5 Cu 1S -0.00003 0.00001 0.00004 0.00051 0.00130 90 2S -0.00144 -0.00103 0.00231 -0.03273 -0.09455 91 3S -0.02549 -0.01425 0.04693 -0.73487 -2.16173 92 4PX 0.00549 0.01657 0.00834 0.00437 0.04676 93 4PY 0.00330 0.01045 0.00606 0.02504 -0.04097 94 4PZ 0.00796 0.02327 0.01373 -0.01434 -0.01595 95 5PX 0.00211 -0.05162 -0.03204 0.02637 -0.16324 96 5PY -0.00131 -0.03289 -0.02144 -0.11081 0.15083 97 5PZ -0.00201 -0.07208 -0.05024 0.03411 0.05728 98 6PX 0.01994 0.70749 -0.70326 -0.28355 -0.11578 99 6PY -0.01395 0.42123 -0.42662 -1.14858 -1.29409 100 6PZ 0.00785 1.01991 -1.00254 0.63803 0.50528 101 7D 0 -0.00331 0.05648 -0.03327 0.00966 0.01901 102 7D+1 -0.01687 -0.01613 0.01623 -0.01909 -0.00013 103 7D-1 0.02976 0.00044 -0.00988 0.00526 0.01141 104 7D+2 -0.02415 -0.02141 0.02103 0.02642 0.02731 105 7D-2 0.01525 -0.02551 0.01057 0.01153 0.01826 106 8D 0 0.00191 0.01646 -0.00283 0.00012 0.00735 107 8D+1 -0.00457 -0.00531 0.00199 -0.00012 0.00444 108 8D-1 0.00692 0.00120 -0.00202 0.00170 -0.00001 109 8D+2 -0.00668 -0.00727 0.00282 0.00158 0.00284 110 8D-2 0.00244 -0.00710 0.00013 -0.00093 0.01060 111 6 Cu 1S -0.00078 0.00075 -0.00434 0.00001 0.00009 112 2S 0.08841 0.09333 -0.06127 0.01586 -0.00450 113 3S 1.21799 1.64215 -0.13986 0.63549 -0.42021 114 4PX 0.00686 -0.02880 -0.00492 0.00010 -0.02004 115 4PY -0.02786 0.00440 -0.00452 0.00301 -0.00777 116 4PZ 0.00163 0.02485 -0.01658 0.00206 -0.00348 117 5PX -0.05208 0.25587 0.06905 0.04719 0.15425 118 5PY 0.23965 0.03836 0.03600 0.03809 -0.01922 119 5PZ 0.00076 0.00113 0.15561 0.04008 -0.01981 120 6PX 0.10582 1.17035 0.74113 0.82072 -0.52845 121 6PY 0.70058 0.25559 0.98532 1.04247 -0.29320 122 6PZ 0.97404 -0.77230 0.87229 -0.11302 -0.03043 123 7D 0 0.00481 -0.01619 -0.02110 -0.02125 0.01492 124 7D+1 0.02385 0.00019 -0.00182 -0.00363 0.01150 125 7D-1 0.02317 -0.00459 0.03829 -0.00479 -0.01007 126 7D+2 -0.01079 0.00008 -0.01443 -0.01984 -0.00114 127 7D-2 -0.00072 0.01146 0.02886 0.02056 -0.01910 128 8D 0 0.00011 -0.00206 -0.00131 -0.00064 0.00062 129 8D+1 0.00852 0.00904 0.00011 0.00278 0.00035 130 8D-1 0.00121 -0.00326 0.00666 -0.00455 -0.00136 131 8D+2 -0.00255 -0.00374 -0.00238 -0.00416 -0.00100 132 8D-2 -0.00152 0.00248 0.00592 0.00196 -0.00369 133 7 Cu 1S 0.00002 -0.00004 0.00002 -0.00173 -0.00200 134 2S -0.00470 -0.00210 -0.00137 0.00783 0.03885 135 3S -0.08030 -0.02690 -0.03499 0.29470 1.39567 136 4PX 0.00853 -0.02144 0.00239 0.01250 0.02359 137 4PY 0.00625 -0.01298 0.00235 -0.00187 0.00758 138 4PZ 0.01276 -0.03119 0.00405 -0.00593 -0.01654 139 5PX -0.10487 0.13093 0.00786 -0.05566 -0.03669 140 5PY -0.06566 0.08198 0.00140 0.04547 -0.09172 141 5PZ -0.14443 0.19449 0.01121 0.00809 0.04969 142 6PX -0.19869 0.92346 -0.43229 0.18272 0.85505 143 6PY -0.09623 0.57507 -0.30404 0.38323 0.07543 144 6PZ -0.21651 1.41637 -0.68051 -0.35500 -0.74053 145 7D 0 0.01818 -0.00941 0.01831 -0.00297 -0.00115 146 7D+1 0.01790 -0.00259 -0.00569 -0.00908 -0.03200 147 7D-1 -0.03676 0.00799 -0.00118 -0.01162 -0.02570 148 7D+2 0.02364 -0.00457 -0.00562 -0.00378 0.00357 149 7D-2 -0.02348 0.00791 -0.00962 0.00343 0.01674 150 8D 0 0.00709 0.00030 0.00269 0.00187 -0.00042 151 8D+1 0.00514 0.00068 -0.00035 -0.00312 -0.00862 152 8D-1 -0.01176 -0.00158 -0.00099 -0.00077 -0.00333 153 8D+2 0.00677 0.00086 -0.00013 0.00343 0.00375 154 8D-2 -0.00810 -0.00062 -0.00177 0.00336 0.00163 155 8 C 1S 0.00008 0.00005 0.00047 -0.00229 0.00552 156 2S 0.00004 0.00010 -0.00129 0.02368 -0.01712 157 3S -0.00242 -0.00113 -0.00296 0.00216 -0.08140 158 4PX -0.00409 0.01023 -0.09405 -0.10014 -0.05347 159 4PY -0.00301 0.00580 -0.06039 0.07439 -0.00853 160 4PZ -0.00676 0.01359 -0.14320 0.03936 0.04762 161 5PX 0.00621 0.06390 -0.04574 -0.11806 -0.05358 162 5PY 0.00310 0.03798 -0.03029 -0.06146 0.08432 163 5PZ 0.00986 0.09344 -0.07513 0.10828 0.01233 164 9 O 1S 0.00004 -0.00014 -0.00010 -0.01880 0.01342 165 2S -0.00013 0.00032 0.00016 0.05620 -0.04072 166 3S -0.00028 0.00086 0.00096 0.06773 -0.04215 167 4PX -0.01782 -0.02667 0.00610 0.00012 -0.01028 168 4PY -0.01109 -0.01554 0.00466 -0.02251 0.02896 169 4PZ -0.02646 -0.03760 0.01053 0.00792 -0.01082 170 5PX -0.01072 -0.02902 0.01158 0.02091 0.01137 171 5PY -0.00642 -0.01717 0.00847 -0.04347 0.03186 172 5PZ -0.01629 -0.04159 0.01937 0.00233 -0.02635 96 97 98 99 100 V V V V V EIGENVALUES -- 0.05671 0.06587 0.07070 0.07172 0.07725 1 1 Cu 1S 0.00027 0.00096 0.00228 -0.00156 0.00212 2 2S 0.00593 0.05828 0.03767 -0.01942 0.01791 3 3S -0.13694 1.02186 0.51273 -0.12217 0.04428 4 4PX -0.02325 0.01468 -0.00170 -0.02756 -0.00934 5 4PY -0.02283 -0.02013 0.02741 -0.01505 0.01290 6 4PZ 0.02335 0.00249 0.01549 -0.05247 -0.01730 7 5PX 0.14867 -0.09289 0.00847 0.15123 0.05688 8 5PY 0.12674 0.11305 -0.13809 0.03594 -0.11543 9 5PZ -0.15311 -0.07117 -0.08183 0.30952 0.11058 10 6PX -1.31643 0.10777 0.54041 -0.88956 1.25655 11 6PY -1.60319 -1.49649 0.10406 0.12660 -1.16856 12 6PZ 1.65787 0.79752 0.32455 -1.18704 -0.72304 13 7D 0 -0.04974 -0.00638 0.00039 0.01305 0.00248 14 7D+1 0.02430 -0.01404 -0.01431 0.00725 -0.00818 15 7D-1 -0.00151 -0.01506 -0.01634 0.02725 0.00549 16 7D+2 -0.02459 -0.00585 -0.00248 0.01863 -0.00635 17 7D-2 0.00498 0.00985 -0.01225 0.01056 -0.01209 18 8D 0 -0.00836 0.00057 -0.00181 0.00323 0.00019 19 8D+1 0.00306 -0.00274 -0.00370 0.00120 0.00035 20 8D-1 -0.00019 -0.00197 -0.00303 0.00750 -0.00080 21 8D+2 -0.00397 -0.00263 0.00376 0.00271 -0.00004 22 8D-2 0.00196 0.00078 -0.00035 0.00402 -0.00267 23 2 Cu 1S -0.00023 0.00061 0.00090 -0.00004 0.00011 24 2S -0.00134 -0.10457 -0.03751 -0.00103 -0.02579 25 3S -0.00640 -1.60679 -0.25924 -0.00197 -0.48848 26 4PX -0.01750 0.02617 0.03837 0.03128 -0.01024 27 4PY -0.01460 0.03419 -0.02089 0.01811 0.03199 28 4PZ -0.03098 -0.03149 -0.01941 0.04441 -0.00751 29 5PX 0.08934 -0.10241 -0.26125 -0.21367 0.04389 30 5PY 0.08300 -0.18870 0.12128 -0.12306 -0.18057 31 5PZ 0.17090 0.14360 0.14026 -0.30108 0.05334 32 6PX 2.53078 -1.92393 2.89945 0.65078 1.79479 33 6PY 1.75567 3.32580 -1.58663 0.27360 -0.44482 34 6PZ 4.13866 -0.03143 -1.37192 0.79777 -1.01790 35 7D 0 0.04718 0.01945 -0.03001 0.04202 0.00087 36 7D+1 -0.00480 -0.00343 0.01949 -0.02294 0.01416 37 7D-1 -0.01850 0.01420 -0.01310 0.01591 0.01326 38 7D+2 -0.00381 0.02854 -0.04683 -0.03144 0.00215 39 7D-2 -0.02731 0.01955 -0.03585 -0.01365 -0.00825 40 8D 0 0.00982 0.00407 -0.00489 0.00682 0.00227 41 8D+1 -0.00018 -0.00106 0.00105 -0.00570 0.00383 42 8D-1 -0.00538 0.00026 -0.00453 0.00570 0.00231 43 8D+2 0.00082 0.00393 -0.00780 -0.00772 0.00110 44 8D-2 -0.00621 0.00608 -0.00414 -0.00081 0.00167 45 3 Cu 1S -0.00033 0.00101 0.00219 0.00168 0.00208 46 2S -0.00890 0.05784 0.03604 0.02046 0.01647 47 3S 0.05811 0.99985 0.48247 0.11894 0.01337 48 4PX 0.01790 0.01074 -0.02072 -0.03817 0.00658 49 4PY 0.02087 -0.02217 0.01492 -0.02313 0.02324 50 4PZ -0.02618 -0.00401 -0.01403 -0.04300 0.00546 51 5PX -0.13143 -0.01824 0.10483 0.21000 -0.03182 52 5PY -0.11707 0.15670 -0.07476 0.17391 -0.17439 53 5PZ 0.15585 0.04321 0.07114 0.21479 -0.01539 54 6PX 1.44315 -0.06027 -0.02533 -0.50861 1.60499 55 6PY 1.57206 -1.62794 -0.25466 -1.00095 -0.93706 56 6PZ -1.63052 0.46316 -0.52643 -0.98670 -0.27637 57 7D 0 -0.02376 -0.00041 -0.01784 -0.01818 -0.01386 58 7D+1 -0.01321 -0.01363 -0.01462 -0.01340 0.00230 59 7D-1 0.01607 -0.01895 -0.00367 -0.01690 -0.00173 60 7D+2 0.04193 -0.00592 -0.00429 -0.02568 0.00674 61 7D-2 0.03231 0.00543 0.00089 -0.00467 -0.00716 62 8D 0 -0.00410 -0.00205 0.00016 -0.00456 -0.00216 63 8D+1 -0.00203 -0.00098 -0.00609 -0.00471 -0.00014 64 8D-1 0.00382 -0.00377 0.00045 -0.00179 0.00140 65 8D+2 0.00599 -0.00046 0.00066 -0.00688 -0.00078 66 8D-2 0.00505 0.00123 0.00017 -0.00115 -0.00061 67 4 Cu 1S -0.00164 0.00075 -0.00252 -0.00088 -0.00098 68 2S -0.09674 0.00485 -0.01391 0.02877 -0.05793 69 3S -1.54113 -0.19023 -0.56108 0.58710 -0.46002 70 4PX -0.00302 -0.00614 0.01319 -0.01584 0.03619 71 4PY 0.01511 0.00596 -0.01646 0.00798 -0.01245 72 4PZ 0.01449 0.04764 -0.02379 -0.02089 0.02433 73 5PX 0.05174 0.04843 -0.04826 0.03911 -0.21823 74 5PY -0.04381 0.03596 0.16911 -0.11422 0.06199 75 5PZ -0.01112 -0.25319 0.17600 0.04318 -0.16301 76 6PX -0.04754 0.85365 -1.23621 -1.74784 -2.02963 77 6PY -1.44738 -1.30269 -0.51448 1.03354 0.63724 78 6PZ -0.49012 -0.97540 -0.28359 0.94330 1.64073 79 7D 0 0.00636 -0.03047 0.04148 -0.03867 -0.01111 80 7D+1 0.00810 -0.00027 -0.01095 -0.00168 -0.00862 81 7D-1 0.02862 -0.00119 0.00714 -0.03143 -0.02083 82 7D+2 0.02391 -0.02022 0.02430 -0.03311 0.02369 83 7D-2 -0.03453 0.00410 0.02274 -0.00470 -0.01850 84 8D 0 0.00288 -0.00535 0.01266 -0.00681 0.00130 85 8D+1 -0.00137 0.00122 -0.00477 0.00002 -0.00216 86 8D-1 0.00559 -0.00369 -0.00231 -0.00903 -0.00250 87 8D+2 0.00717 -0.00216 0.00422 -0.00947 0.00573 88 8D-2 -0.01044 0.00095 -0.00132 0.00279 -0.00450 89 5 Cu 1S -0.00011 0.00371 0.00245 0.00001 0.00056 90 2S 0.00608 0.04810 0.00069 0.00056 0.07367 91 3S 0.13806 0.70114 -0.13418 0.02441 1.72579 92 4PX -0.01068 0.03691 -0.04473 -0.00732 -0.00862 93 4PY -0.00275 0.02359 0.03015 -0.00308 -0.01808 94 4PZ -0.01050 -0.03573 0.01855 -0.00742 0.01267 95 5PX 0.07318 -0.24702 0.19149 0.02461 0.01918 96 5PY 0.03136 -0.11243 -0.14984 0.00983 0.14227 97 5PZ 0.08956 0.21908 -0.07040 0.02325 -0.06709 98 6PX -0.60613 0.15286 -1.35186 0.49808 -0.17720 99 6PY -0.26287 1.95419 -0.31015 0.29281 -2.25239 100 6PZ -0.96385 -0.92594 1.04332 0.80711 1.08990 101 7D 0 0.01472 -0.01804 -0.00264 0.00959 0.02258 102 7D+1 0.00866 0.02033 -0.00919 -0.00878 0.02156 103 7D-1 -0.02275 -0.00696 0.01706 0.00993 -0.00240 104 7D+2 0.00993 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-0.09216 -0.31334 54 6PX 3.05389 -0.06654 -1.21911 0.94068 -0.32260 55 6PY 1.16995 0.55505 0.72237 1.24359 -1.62959 56 6PZ -2.21235 0.66562 0.88723 0.04063 0.18926 57 7D 0 0.01187 -0.01149 -0.01720 -0.01327 -0.02050 58 7D+1 -0.01232 0.00770 0.01876 -0.01031 -0.01249 59 7D-1 0.00009 0.02918 -0.03211 -0.00826 0.03045 60 7D+2 -0.00217 -0.01027 0.00169 -0.03964 0.02228 61 7D-2 0.00229 -0.01113 0.01291 -0.00730 0.03065 62 8D 0 0.00615 -0.00121 -0.00218 -0.00260 -0.00238 63 8D+1 -0.00217 0.00069 0.00176 -0.00460 -0.00232 64 8D-1 -0.00020 0.00381 -0.00314 -0.00179 0.00319 65 8D+2 -0.00402 -0.00366 0.00139 -0.00472 0.00150 66 8D-2 -0.00067 -0.00337 0.00200 -0.00358 0.00362 67 4 Cu 1S 0.00014 0.00094 -0.00401 0.00188 0.00692 68 2S -0.00836 0.01765 -0.06954 0.09782 0.08819 69 3S -0.29228 0.05383 -0.44983 2.34871 0.91543 70 4PX 0.02010 0.01508 -0.02498 -0.01949 0.00616 71 4PY -0.00472 0.02291 -0.02938 0.02475 0.01600 72 4PZ -0.02257 0.02261 0.01013 -0.04527 -0.01711 73 5PX -0.18046 -0.12878 0.23877 0.12151 0.01065 74 5PY -0.00885 -0.22790 0.25619 -0.27856 -0.14862 75 5PZ 0.18886 -0.15409 -0.15901 0.36015 0.21990 76 6PX 1.71503 -0.87053 0.57330 -1.24491 -0.61188 77 6PY -3.19976 0.85433 0.01267 -0.22043 0.26035 78 6PZ -1.87763 1.61719 0.27912 -1.58821 -1.11743 79 7D 0 0.00427 -0.01028 0.04972 -0.04615 -0.02505 80 7D+1 -0.02095 0.00164 -0.01176 -0.04882 -0.03009 81 7D-1 -0.01865 -0.01300 -0.00350 0.01456 0.07180 82 7D+2 0.00796 -0.05638 0.05756 -0.04977 -0.03742 83 7D-2 0.01505 0.03173 -0.07216 0.03893 0.01916 84 8D 0 -0.00132 -0.00394 0.01156 -0.01071 -0.00799 85 8D+1 -0.00321 0.00021 -0.00187 -0.00975 -0.00858 86 8D-1 -0.00656 -0.00010 -0.00206 0.00565 0.02000 87 8D+2 -0.00094 -0.01459 0.02167 -0.01699 -0.01438 88 8D-2 0.00331 0.01233 -0.02040 0.00975 0.00416 89 5 Cu 1S -0.00004 -0.00150 -0.00766 0.00026 -0.00135 90 2S 0.00096 -0.02489 -0.03050 0.00086 -0.00386 91 3S 0.06106 -0.58466 0.54828 -0.00939 -0.19983 92 4PX 0.02252 0.01106 -0.01781 0.04060 -0.01762 93 4PY 0.01456 0.07347 0.00174 0.02455 -0.07840 94 4PZ 0.03242 -0.03817 0.01465 0.05684 0.04744 95 5PX -0.19145 -0.08071 0.11899 -0.41485 0.22664 96 5PY -0.12118 -0.61216 0.04386 -0.25136 0.76121 97 5PZ -0.26971 0.30995 -0.13396 -0.57985 -0.50190 98 6PX -1.46086 -0.22632 -0.36146 0.54003 -0.13312 99 6PY -0.74735 -0.62331 0.05852 0.33005 -1.05557 100 6PZ -2.29426 0.48151 0.23012 0.73644 0.57579 101 7D 0 0.02568 -0.00224 -0.00619 -0.02257 -0.01164 102 7D+1 -0.00552 0.00875 -0.00070 -0.00169 0.01971 103 7D-1 -0.00212 0.01100 -0.02361 0.01435 -0.00131 104 7D+2 -0.00712 0.00141 -0.02467 -0.00149 -0.02321 105 7D-2 -0.01242 -0.01015 0.00900 0.01559 -0.01558 106 8D 0 0.00722 -0.00163 -0.00195 -0.00324 -0.00005 107 8D+1 -0.00338 0.00490 0.00155 -0.00046 0.00334 108 8D-1 0.00224 0.00274 -0.00366 0.00233 -0.00059 109 8D+2 -0.00414 -0.00245 -0.00554 -0.00026 -0.00255 110 8D-2 -0.00225 -0.00426 -0.00031 0.00233 0.00067 111 6 Cu 1S -0.00022 0.00086 -0.00427 -0.00151 0.00691 112 2S 0.00942 0.01865 -0.07871 -0.09265 0.08846 113 3S 0.21824 0.04433 -0.62553 -2.32964 0.95702 114 4PX -0.02813 -0.01974 -0.01025 -0.02019 0.01270 115 4PY -0.00128 0.00084 -0.02290 -0.04761 0.01833 116 4PZ 0.00790 -0.02975 0.03261 -0.01534 -0.01249 117 5PX 0.21931 0.14585 0.15451 0.13941 -0.14092 118 5PY 0.04182 -0.05136 0.22682 0.42857 -0.22251 119 5PZ -0.11064 0.25878 -0.28609 0.05521 0.05744 120 6PX -3.10168 -2.00093 -0.05836 -0.86670 0.61766 121 6PY 2.02536 0.14413 -0.40786 -1.06641 0.97210 122 6PZ -0.47993 -0.12830 -0.62356 -1.42455 0.58108 123 7D 0 -0.00172 0.00574 -0.05920 -0.01550 0.01709 124 7D+1 0.02587 0.02548 -0.02900 0.00843 0.03453 125 7D-1 0.01018 -0.05886 0.08366 0.07820 -0.04778 126 7D+2 -0.00530 -0.02663 0.02857 -0.01343 0.04641 127 7D-2 -0.01668 0.00687 0.01325 0.03332 -0.05133 128 8D 0 -0.00083 0.00550 -0.01311 -0.00287 0.00329 129 8D+1 0.00525 0.00819 -0.01202 -0.00266 0.01104 130 8D-1 0.00408 -0.01703 0.02742 0.02090 -0.01591 131 8D+2 0.00266 -0.00449 0.00718 -0.00242 0.01141 132 8D-2 -0.00295 0.00110 0.00328 0.00916 -0.01594 133 7 Cu 1S 0.00006 0.00147 0.00568 -0.00016 0.00568 134 2S -0.00069 0.02923 0.07928 -0.00227 0.03405 135 3S -0.01905 0.51797 1.65367 -0.05580 0.08269 136 4PX -0.01161 0.00945 0.04165 0.00062 -0.01476 137 4PY -0.00430 0.06896 -0.03405 0.00316 0.02028 138 4PZ -0.01996 -0.03451 -0.01399 0.00337 0.00093 139 5PX 0.10506 -0.06874 -0.33879 -0.07336 0.12770 140 5PY 0.03672 -0.58547 0.31110 -0.07245 -0.16256 141 5PZ 0.17648 0.28487 0.09582 -0.12732 -0.01431 142 6PX -2.54139 0.91226 1.68069 -0.49378 -0.09559 143 6PY -1.50678 1.98398 -1.57270 -0.18947 1.01073 144 6PZ -3.77261 -1.29546 -0.55608 -0.61426 -0.40636 145 7D 0 0.00099 0.02266 0.01511 0.02233 0.02579 146 7D+1 -0.00601 0.03783 0.06706 0.00469 0.02805 147 7D-1 0.01104 0.03508 0.00738 -0.02413 0.03031 148 7D+2 -0.00826 0.01790 -0.03165 0.01244 0.02518 149 7D-2 0.00486 0.00934 0.01165 -0.02119 0.01470 150 8D 0 -0.00430 0.00647 0.00486 0.00724 0.00470 151 8D+1 -0.00070 0.01213 0.01941 0.00158 0.00960 152 8D-1 0.00380 0.01001 0.00267 -0.00780 0.00711 153 8D+2 -0.00127 0.00391 -0.00821 0.00384 0.00280 154 8D-2 0.00353 0.00238 0.00373 -0.00697 0.00134 155 8 C 1S 0.00097 0.03784 -0.04979 0.00208 0.03301 156 2S -0.00225 -0.08033 0.09086 -0.00373 -0.06830 157 3S -0.01292 -0.38729 0.67223 -0.02887 -0.45282 158 4PX 0.00183 -0.00043 -0.00242 -0.14749 0.10220 159 4PY -0.00301 -0.04567 0.07080 -0.09138 -0.08707 160 4PZ 0.00151 0.02366 -0.04307 -0.21268 -0.03097 161 5PX -0.02621 -0.02508 -0.01431 -0.22898 0.06545 162 5PY -0.01071 -0.15800 0.12927 -0.14237 -0.10817 163 5PZ -0.04206 0.08668 -0.06501 -0.33158 0.00842 164 9 O 1S 0.00048 -0.01439 0.00623 -0.00029 -0.00077 165 2S -0.00158 0.04362 -0.01418 0.00082 -0.00121 166 3S -0.00043 0.06263 -0.05656 0.00236 0.01555 167 4PX -0.00907 0.01887 0.00239 0.04631 -0.05852 168 4PY -0.00085 0.03011 -0.04058 0.03013 0.02906 169 4PZ -0.00941 -0.02786 0.01998 0.06602 0.02791 170 5PX -0.00231 0.01820 0.00330 0.07292 -0.05171 171 5PY 0.00360 0.02866 -0.07103 0.04710 0.05536 172 5PZ -0.00255 -0.02669 0.03412 0.10442 0.01112 111 112 113 114 115 V V V V V EIGENVALUES -- 0.18730 0.21667 0.22292 0.22448 0.22935 1 1 Cu 1S 0.00840 0.00278 -0.00521 0.01717 -0.00471 2 2S 0.04834 0.04328 -0.02803 0.10663 -0.09157 3 3S 0.59078 0.66444 0.61819 0.78693 -2.66950 4 4PX 0.02239 0.04100 0.04906 0.03254 -0.02137 5 4PY 0.02542 0.00274 0.00111 -0.00177 -0.03835 6 4PZ -0.01039 0.01585 -0.02251 0.04904 -0.05087 7 5PX -0.30565 -0.65199 -1.18053 -0.67160 0.25368 8 5PY -0.36971 0.00838 -0.14912 0.17507 0.72640 9 5PZ 0.14326 -0.19398 0.48885 -0.82274 1.07797 10 6PX 0.09072 0.88902 1.89543 0.32043 0.24873 11 6PY 0.26110 -0.54265 -0.12220 -0.44838 0.68155 12 6PZ -0.43022 -0.12238 -0.92482 0.74410 0.03874 13 7D 0 -0.00846 -0.01586 -0.09153 0.08417 -0.01863 14 7D+1 0.00482 0.03048 0.06167 0.06747 -0.03817 15 7D-1 -0.02335 -0.00020 -0.01048 0.03574 -0.03051 16 7D+2 -0.03449 0.01211 0.05637 0.03600 0.01653 17 7D-2 0.05470 0.02245 0.06648 0.03227 0.01122 18 8D 0 -0.00279 -0.00419 -0.02879 0.00878 -0.01450 19 8D+1 0.00316 0.00466 0.01658 0.00488 0.00323 20 8D-1 0.00140 -0.00061 -0.00435 0.00182 -0.01644 21 8D+2 -0.00523 0.01007 0.01302 0.00697 -0.00357 22 8D-2 0.00475 0.00394 0.02060 0.01387 0.00393 23 2 Cu 1S 0.00031 -0.00584 -0.00361 -0.02326 -0.00872 24 2S 0.00228 -0.05708 -0.01089 -0.07211 0.06223 25 3S 0.03403 -1.81831 0.54181 3.48606 5.65933 26 4PX -0.00250 0.03970 -0.06595 -0.04646 0.04619 27 4PY -0.00188 -0.04183 -0.03147 0.05049 -0.02742 28 4PZ -0.00363 -0.00950 -0.08538 0.03217 -0.01695 29 5PX -0.00782 -0.79348 1.07520 0.68422 -0.92203 30 5PY 0.00176 0.94609 0.43831 -1.43865 0.03672 31 5PZ -0.00670 0.15066 1.46936 -0.23043 0.56198 32 6PX -0.15754 1.82408 -2.01823 -1.48361 0.93656 33 6PY -0.10016 -0.72532 -1.02663 0.97296 -1.34811 34 6PZ -0.16751 -0.91262 -2.56120 1.25322 -0.00374 35 7D 0 -0.03670 0.00845 0.05961 -0.05850 0.02449 36 7D+1 0.00143 -0.03410 -0.02954 -0.06059 0.02966 37 7D-1 0.01537 -0.02196 -0.00178 -0.01819 0.07357 38 7D+2 0.00149 0.01304 -0.02419 -0.00220 0.05977 39 7D-2 0.02274 0.02965 -0.03814 -0.05377 -0.01302 40 8D 0 -0.00214 0.00779 0.02154 -0.02707 -0.00331 41 8D+1 -0.00087 -0.00880 -0.00825 -0.02225 -0.00812 42 8D-1 0.00212 0.00312 -0.00770 -0.02047 -0.00606 43 8D+2 -0.00066 0.01504 -0.00780 -0.01782 -0.00070 44 8D-2 0.00181 0.01074 -0.01574 -0.01868 -0.00059 45 3 Cu 1S -0.00852 0.00279 0.00943 0.01536 -0.00462 46 2S -0.04846 0.04460 0.05400 0.09585 -0.09230 47 3S -0.54152 0.78235 -0.44444 0.89758 -2.76305 48 4PX -0.00796 0.00430 -0.04384 -0.01425 0.04780 49 4PY -0.01538 -0.02106 -0.00709 -0.03682 0.00296 50 4PZ 0.02772 -0.04159 0.02479 -0.04524 0.04842 51 5PX 0.10937 -0.12816 0.89045 0.07043 -1.08279 52 5PY 0.22630 0.35642 0.19360 0.75429 -0.05232 53 5PZ -0.38530 0.64652 -0.73674 0.87496 -0.81871 54 6PX -0.26999 0.74848 -1.64683 0.13600 -0.11952 55 6PY -0.34977 -0.74792 0.00720 -0.84988 0.42538 56 6PZ 0.10559 -0.47826 1.15089 -0.54610 -0.61580 57 7D 0 -0.02776 0.04403 -0.11123 0.06285 0.00774 58 7D+1 -0.00975 0.00615 0.04106 0.05799 -0.05429 59 7D-1 0.04865 0.01090 -0.00079 0.06641 -0.01812 60 7D+2 0.02227 -0.01355 0.05722 0.01611 -0.00307 61 7D-2 -0.02746 0.00372 0.03949 0.05729 0.00472 62 8D 0 -0.00393 0.01157 -0.03176 0.02039 0.00656 63 8D+1 -0.00462 -0.00353 0.00775 0.00112 -0.00982 64 8D-1 0.00455 0.00734 -0.00058 0.00275 -0.00629 65 8D+2 0.00264 -0.00071 0.01668 0.00018 -0.01960 66 8D-2 0.00043 0.00073 0.01026 0.01071 -0.00076 67 4 Cu 1S 0.01029 -0.00928 0.00584 0.02275 0.03792 68 2S 0.02337 -0.08630 0.03461 0.12712 0.27699 69 3S -1.80555 -0.21330 -0.50444 -0.59235 0.29617 70 4PX -0.08946 -0.07236 0.00504 0.01256 0.00031 71 4PY -0.00323 -0.01445 -0.00182 -0.02513 0.03174 72 4PZ 0.03993 0.01389 -0.02112 -0.03098 0.01739 73 5PX 1.43166 1.10228 -0.14832 0.00593 0.49796 74 5PY 0.24815 0.48270 -0.06651 0.77260 0.37645 75 5PZ -0.43443 -0.37738 0.53460 0.51128 -0.08204 76 6PX -1.98634 -1.87526 0.39668 0.18741 -0.47702 77 6PY 0.33477 0.18158 -0.56153 -1.11696 -0.13699 78 6PZ 1.40124 0.58835 -0.72072 -0.51060 0.42637 79 7D 0 0.05635 0.08029 -0.04947 0.00478 -0.02665 80 7D+1 -0.05798 -0.00185 -0.00035 -0.00044 -0.08917 81 7D-1 -0.00218 -0.01267 0.02231 -0.02566 -0.02252 82 7D+2 0.03973 -0.02014 0.01910 0.01167 -0.05325 83 7D-2 -0.01915 -0.02362 -0.01657 -0.03784 -0.01829 84 8D 0 0.01983 0.02322 -0.01027 0.01284 0.01959 85 8D+1 -0.01864 -0.00252 -0.00131 -0.00215 -0.01058 86 8D-1 -0.00143 -0.00814 0.00876 0.00881 0.00850 87 8D+2 0.00880 0.00589 0.01023 0.02732 0.01148 88 8D-2 -0.01886 -0.01126 -0.00605 -0.03235 -0.03342 89 5 Cu 1S 0.00000 -0.00969 0.00047 0.00705 0.00183 90 2S 0.00017 -0.04885 -0.00762 -0.02557 -0.11672 91 3S 0.01523 1.31912 -0.18746 -1.39295 -2.51003 92 4PX 0.04103 0.00402 0.00004 -0.03033 -0.06072 93 4PY 0.02600 -0.02861 0.00839 0.03982 0.00640 94 4PZ 0.05822 0.00976 0.00874 0.00202 0.03889 95 5PX -0.58608 -0.21132 0.01404 0.53106 0.99265 96 5PY -0.36618 0.77612 -0.18207 -1.13929 -0.09098 97 5PZ -0.82972 -0.19198 -0.08916 0.14778 -0.62842 98 6PX 1.08455 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118 5PY 0.10295 0.17413 0.36459 0.23635 0.19084 119 5PZ 1.22053 -1.13072 -0.22987 -0.44824 -0.57286 120 6PX 2.12293 -1.29717 -0.73805 1.10382 -0.47116 121 6PY -0.27625 0.44223 0.03256 -0.67674 -0.11385 122 6PZ -1.19526 1.41254 0.09732 0.50617 0.36596 123 7D 0 0.04119 -0.06252 -0.03089 -0.02238 -0.05194 124 7D+1 0.04146 0.02414 0.00968 -0.02532 -0.04541 125 7D-1 -0.01527 0.00985 -0.00876 0.02690 -0.08032 126 7D+2 -0.06010 0.01305 -0.00462 -0.01642 0.00525 127 7D-2 -0.03358 0.05065 0.05048 -0.01443 -0.03281 128 8D 0 0.02509 -0.01891 -0.01092 -0.01549 -0.03007 129 8D+1 0.01156 -0.00360 0.00262 -0.01062 -0.00425 130 8D-1 -0.00813 0.01211 0.00291 0.03635 0.02232 131 8D+2 -0.01696 0.00463 0.00002 0.01586 0.01752 132 8D-2 -0.00594 0.01625 0.01155 -0.00961 -0.00462 133 7 Cu 1S 0.00003 -0.00110 -0.00147 -0.00996 0.00497 134 2S 0.00021 -0.00334 -0.02267 -0.15503 -0.01424 135 3S -0.06283 -0.59796 -0.38712 -2.81746 1.34904 136 4PX -0.00329 -0.00709 0.06312 0.04323 0.01846 137 4PY -0.00240 0.07647 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-0.13107 0.02261 8 5PY -0.82715 0.85321 0.20241 -0.76645 -0.07552 9 5PZ -0.12146 0.96031 -0.04951 -0.10137 -0.03671 10 6PX 0.01228 0.30630 0.56489 -0.15144 -0.26305 11 6PY -0.09901 0.27620 0.23685 -0.33186 0.23096 12 6PZ -0.02024 0.26403 0.57070 0.22423 -0.22847 13 7D 0 0.00207 -0.03600 -0.01875 -0.02966 0.02501 14 7D+1 -0.02702 -0.03388 0.01038 0.00864 0.00499 15 7D-1 -0.01227 -0.02709 0.03479 0.00888 0.01531 16 7D+2 -0.05405 0.04321 -0.01015 -0.04249 0.00670 17 7D-2 -0.04404 -0.02066 0.00221 0.01488 0.00013 18 8D 0 -0.00873 -0.00004 0.01947 0.00453 -0.03402 19 8D+1 -0.00171 0.00375 -0.00609 -0.00065 -0.00320 20 8D-1 0.00782 -0.01235 -0.03635 -0.00141 -0.01008 21 8D+2 -0.02260 0.00701 0.02402 0.01317 -0.01889 22 8D-2 -0.00553 0.00474 -0.00418 -0.01157 0.00157 23 2 Cu 1S -0.01392 0.03110 -0.00076 -0.01466 -0.05851 24 2S -0.01530 0.31300 -0.00192 -0.00129 -0.14793 25 3S 2.07144 7.53118 0.01748 1.90437 0.36122 26 4PX -0.02500 0.05155 -0.00503 0.01031 -0.00109 27 4PY 0.02873 0.06143 -0.00324 0.01336 -0.01239 28 4PZ 0.00560 -0.06062 -0.00720 -0.01264 0.00604 29 5PX 1.26590 -1.80699 0.03905 -0.19332 0.01723 30 5PY -1.81440 -1.27784 0.02910 -0.72443 0.01838 31 5PZ -0.15938 1.74019 0.06343 0.43708 -0.02180 32 6PX -0.30007 -0.66721 0.09662 -0.64580 0.55653 33 6PY -0.22038 -0.51018 0.02826 0.27163 -0.48358 34 6PZ 0.37709 0.69287 0.12176 0.32719 -0.16968 35 7D 0 -0.02584 0.02889 0.02435 0.00993 -0.00161 36 7D+1 0.06992 0.01103 0.01077 -0.03614 0.00818 37 7D-1 -0.04377 -0.03659 -0.02961 -0.03386 0.04864 38 7D+2 -0.11033 -0.01577 0.01672 0.00782 0.03474 39 7D-2 -0.00394 0.07424 -0.02551 0.03832 -0.03384 40 8D 0 -0.01491 0.01053 -0.01963 -0.01180 -0.00787 41 8D+1 0.00702 -0.00373 -0.01047 0.01401 -0.02599 42 8D-1 -0.02226 -0.00332 0.02624 0.00566 -0.06429 43 8D+2 -0.03612 0.00780 -0.01522 -0.01558 -0.04224 44 8D-2 -0.00633 0.01967 0.02125 -0.02163 0.03045 45 3 Cu 1S 0.00547 0.00974 -0.00664 -0.02560 -0.00817 46 2S 0.05288 -0.04412 -0.00753 -0.02841 0.00401 47 3S 1.14341 -2.99449 0.76019 2.02162 0.08629 48 4PX -0.01540 0.02986 0.00131 -0.00776 -0.00323 49 4PY 0.01456 -0.00216 0.01044 0.00991 0.00155 50 4PZ -0.00608 0.03457 0.00504 -0.01596 0.00066 51 5PX 0.60944 -0.98134 0.06605 0.28168 0.06319 52 5PY -0.79590 0.08020 -0.20563 -0.50013 -0.04343 53 5PZ 0.01559 -0.83540 0.00366 0.51618 0.02788 54 6PX 0.09682 -0.16415 0.32029 -0.13213 -0.00823 55 6PY -0.05426 -0.02709 0.33582 -0.30010 0.39002 56 6PZ 0.01324 -0.45413 0.70101 0.26783 0.13841 57 7D 0 -0.06557 -0.00057 -0.01503 0.01222 -0.00241 58 7D+1 0.00931 -0.06724 -0.02233 0.02357 0.01739 59 7D-1 -0.03515 0.01202 0.00470 -0.03820 0.01183 60 7D+2 -0.01230 -0.00286 -0.00820 -0.02061 0.01898 61 7D-2 -0.02415 -0.02152 0.03063 -0.02152 0.01191 62 8D 0 -0.00860 0.00443 0.01133 -0.00606 0.00476 63 8D+1 0.01122 -0.00776 0.02815 -0.00711 -0.01013 64 8D-1 -0.01544 0.00304 -0.01666 0.01576 -0.02118 65 8D+2 -0.00462 -0.00780 0.00810 0.00417 -0.02285 66 8D-2 -0.01555 0.00863 -0.03265 -0.00141 -0.02145 67 4 Cu 1S -0.00282 -0.01757 -0.08238 -0.00001 0.05164 68 2S -0.09643 -0.19162 -0.29298 -0.02753 0.16442 69 3S -4.11569 -2.96962 5.78156 -1.93241 -1.52173 70 4PX -0.04268 -0.00880 -0.01192 0.00015 0.01101 71 4PY 0.07291 -0.01833 -0.04776 0.02255 0.02882 72 4PZ -0.03068 -0.07205 0.00686 -0.01027 0.00079 73 5PX 1.22745 -0.25194 -0.54993 0.29203 0.25138 74 5PY -1.72919 0.37907 -0.56297 -1.05214 0.24797 75 5PZ 0.51754 1.92857 -0.24400 0.13952 0.09222 76 6PX 0.34625 -0.02031 -1.04555 0.62066 0.16063 77 6PY -0.72494 -0.15095 -1.13814 -0.85022 0.30864 78 6PZ 0.32286 0.69582 -1.29135 -0.62312 0.62325 79 7D 0 0.05369 -0.04671 0.01234 -0.01183 -0.03137 80 7D+1 -0.01414 0.04750 -0.04454 0.03635 0.02051 81 7D-1 0.01346 0.05837 -0.05046 0.01634 0.02561 82 7D+2 -0.00682 0.02892 0.00493 -0.02048 -0.03876 83 7D-2 0.05496 0.00168 -0.06141 -0.03523 0.09221 84 8D 0 0.01081 -0.01362 -0.04916 0.00990 0.08091 85 8D+1 -0.01017 0.00077 0.02546 -0.02408 -0.03034 86 8D-1 0.01130 0.01039 0.00715 0.02611 -0.05144 87 8D+2 0.02961 -0.00297 -0.07209 -0.01995 0.08524 88 8D-2 0.00098 -0.01230 0.09542 0.00902 -0.16738 89 5 Cu 1S 0.00879 0.02225 -0.00112 0.02508 -0.03122 90 2S 0.00061 0.18562 -0.00455 0.10982 -0.11440 91 3S -0.86380 3.51053 0.00603 -0.72486 0.89352 92 4PX -0.00616 0.05735 0.00316 0.01210 -0.00679 93 4PY 0.00323 -0.00304 0.00212 0.01411 -0.00287 94 4PZ 0.00474 -0.03699 0.00577 -0.01453 0.00577 95 5PX 0.37601 -1.58367 -0.17256 -0.01311 -0.06484 96 5PY -0.62799 -0.20990 -0.10699 -0.23844 0.01382 97 5PZ -0.05816 1.14024 -0.25966 0.10921 0.04233 98 6PX 0.23924 -0.24671 0.05116 -0.06296 -0.28744 99 6PY 0.23734 0.23370 0.02235 0.58333 -0.39481 100 6PZ -0.28367 0.05792 0.08223 -0.20120 0.36400 101 7D 0 0.00888 0.01574 0.03152 -0.00398 -0.02466 102 7D+1 0.00087 -0.06894 -0.01489 -0.04317 0.04577 103 7D-1 0.04327 -0.01762 0.01309 -0.05531 0.01218 104 7D+2 0.04898 0.05176 -0.02256 -0.01919 -0.04303 105 7D-2 -0.01065 0.04182 -0.01002 0.03315 -0.04584 106 8D 0 0.01760 0.00094 -0.03717 0.00979 0.02475 107 8D+1 0.00242 -0.02152 0.01344 0.04009 -0.05647 108 8D-1 -0.01209 -0.00559 -0.00749 0.04912 -0.01935 109 8D+2 0.00349 0.01279 0.01966 0.02067 0.04496 110 8D-2 0.03611 0.00700 0.01476 -0.01958 0.05075 111 6 Cu 1S -0.00473 -0.01775 0.08401 0.00122 0.05039 112 2S -0.11791 -0.20274 0.29941 -0.02135 0.16008 113 3S -4.75707 -3.49273 -5.75755 -1.98601 -1.45503 114 4PX -0.01407 0.06537 -0.00637 0.00048 -0.00598 115 4PY 0.09498 0.02996 0.03623 0.02341 0.01798 116 4PZ 0.00782 0.03505 -0.03398 -0.01082 -0.02394 117 5PX 0.59023 -1.92959 -0.18677 0.37001 -0.05844 118 5PY -2.21735 -0.68748 0.14608 -0.97653 0.05907 119 5PZ -0.37675 -0.52079 -0.80118 0.26104 -0.34804 120 6PX 0.07169 -0.57616 -1.07674 1.04651 -0.54333 121 6PY -0.92917 -0.54242 -0.13102 -0.54830 -0.11876 122 6PZ -0.01757 -0.07270 -1.73681 0.00668 -0.42208 123 7D 0 0.01226 0.05595 0.07242 -0.01347 0.07390 124 7D+1 0.01714 0.02539 0.05474 0.03716 0.04198 125 7D-1 -0.02983 0.03835 -0.00782 0.02027 -0.06067 126 7D+2 0.04243 0.00506 0.01374 -0.02190 -0.00421 127 7D-2 0.05464 -0.05549 -0.00183 -0.03386 0.00251 128 8D 0 0.00515 -0.00284 -0.07598 -0.00876 -0.14121 129 8D+1 -0.01416 0.00055 -0.05173 0.01094 -0.07649 130 8D-1 0.01707 0.00258 0.09308 -0.02365 0.12935 131 8D+2 0.02644 -0.00007 0.03393 0.03100 0.01299 132 8D-2 0.00526 -0.02138 0.00439 -0.00393 0.01742 133 7 Cu 1S 0.03850 0.00511 -0.00019 -0.01554 -0.01074 134 2S 0.29962 0.05228 -0.00248 -0.06569 -0.05803 135 3S 5.28854 1.08988 0.00738 -1.20396 0.88104 136 4PX -0.08106 -0.00109 -0.00083 0.00498 0.00223 137 4PY 0.03390 0.01689 -0.00118 -0.01841 -0.01171 138 4PZ 0.04328 -0.00560 -0.00218 0.00450 0.00358 139 5PX 2.01360 -0.39500 -0.11102 -0.18354 0.10228 140 5PY -1.23399 -0.44642 -0.05686 -0.18307 -0.05559 141 5PZ -0.94535 0.42183 -0.14352 0.18944 -0.04489 142 6PX 0.57844 -0.04761 0.16050 -0.23582 0.27593 143 6PY -0.44362 0.33363 0.09174 -0.28838 -0.45913 144 6PZ -0.26070 -0.10550 0.23419 0.27552 0.00280 145 7D 0 -0.02288 -0.00984 -0.00592 0.00605 0.03315 146 7D+1 -0.02654 0.08663 0.01075 -0.01366 -0.02796 147 7D-1 0.02841 0.02835 -0.01557 0.03207 -0.01701 148 7D+2 0.01764 -0.05388 0.01452 0.04175 0.02945 149 7D-2 -0.05312 -0.04074 -0.00135 -0.01120 0.06428 150 8D 0 -0.01327 0.01176 -0.00063 -0.02110 -0.04670 151 8D+1 -0.01069 0.02871 -0.01577 0.01223 0.03239 152 8D-1 0.00404 0.00731 0.02657 -0.03397 0.01559 153 8D+2 -0.00050 -0.00731 -0.02192 -0.05464 -0.04292 154 8D-2 -0.02357 0.01199 0.00988 -0.01072 -0.08483 155 8 C 1S 0.00147 -0.05813 -0.00048 0.01583 -0.05869 156 2S -0.01533 0.07386 -0.00090 -0.00438 -0.00262 157 3S -0.07906 1.41893 0.01525 -0.46691 2.41689 158 4PX -0.15243 0.00094 0.44986 0.71718 -0.09262 159 4PY 0.06350 -0.02530 0.27741 -0.25692 -1.03640 160 4PZ 0.07952 0.00644 0.67816 -0.36959 0.48767 161 5PX -0.03629 0.27059 -1.28641 -1.47716 0.05828 162 5PY 0.72351 0.08805 -0.80453 0.72625 0.55465 163 5PZ -0.29789 -0.26580 -1.91202 0.67402 -0.26391 164 9 O 1S -0.03556 0.00711 0.00054 -0.01240 0.08578 165 2S 0.04731 -0.01496 -0.00020 0.01750 -0.24724 166 3S 0.56865 -0.10695 -0.01187 0.23080 -0.74215 167 4PX 0.01913 -0.02821 -0.00217 0.10390 0.00006 168 4PY -0.01825 -0.11662 -0.00097 -0.00482 -0.29445 169 4PZ -0.00545 0.06746 0.00019 -0.06740 0.11974 170 5PX 0.05291 -0.06670 0.18852 0.13637 -0.13367 171 5PY 0.05497 -0.15932 0.11080 0.01210 -1.00449 172 5PZ -0.05563 0.11817 0.28178 -0.09353 0.50509 126 127 128 129 130 V V V V V EIGENVALUES -- 0.62599 0.63906 0.65344 0.66013 0.66365 1 1 Cu 1S -0.10013 -0.08731 -0.05678 -0.02109 0.14223 2 2S -0.20707 -0.11897 -0.11053 -0.03658 0.26237 3 3S 1.45212 2.14919 1.22303 0.13022 -1.82774 4 4PX 0.00220 0.00042 -0.00232 0.00436 -0.00355 5 4PY 0.00185 0.00573 -0.00746 0.00285 0.00295 6 4PZ -0.00123 0.00723 -0.00250 -0.00524 -0.00279 7 5PX -0.12823 -0.19729 -0.01393 0.07631 0.21517 8 5PY -0.24653 -0.45233 -0.11959 -0.11797 0.33176 9 5PZ -0.09129 -0.43964 -0.03217 0.02402 0.24430 10 6PX 0.14780 -0.03619 0.16658 0.10812 0.41653 11 6PY -0.49514 -0.10607 -0.31471 0.10520 0.03100 12 6PZ -0.18046 0.20990 -0.07453 -0.20061 0.42830 13 7D 0 -0.02200 0.08921 0.03544 -0.11083 0.00507 14 7D+1 0.05136 0.11601 0.07496 0.06472 0.07702 15 7D-1 -0.12737 0.13707 0.04594 -0.03555 -0.07644 16 7D+2 0.02543 -0.08255 0.11948 -0.07190 0.06961 17 7D-2 -0.00948 0.09804 -0.10043 0.12741 -0.02869 18 8D 0 0.00376 -0.12205 -0.05771 0.14845 0.00873 19 8D+1 -0.06033 -0.14987 -0.10114 -0.09932 -0.13660 20 8D-1 0.19224 -0.15529 -0.05155 0.04951 0.08609 21 8D+2 -0.03771 0.11438 -0.17924 0.09035 -0.07745 22 8D-2 0.02280 -0.12040 0.15979 -0.19255 0.03458 23 2 Cu 1S 0.03409 0.00321 0.00672 0.09903 0.00489 24 2S 0.04658 0.00334 0.00934 0.15245 -0.02649 25 3S -2.04084 -0.20496 -0.13208 -2.09933 -0.41287 26 4PX 0.00376 0.00890 0.00007 -0.00319 0.00778 27 4PY -0.00513 0.00420 0.00007 0.00055 -0.02021 28 4PZ -0.00181 0.01214 0.00140 0.00171 0.00252 29 5PX -0.34829 -0.33673 0.14967 0.36386 -0.04307 30 5PY 0.34465 -0.15046 0.08887 0.13703 0.46260 31 5PZ 0.16186 -0.44338 0.12313 -0.32356 -0.14973 32 6PX -0.88894 -0.27730 0.06510 0.43757 -0.27741 33 6PY 0.63559 -0.07010 -0.02550 -0.17535 0.60477 34 6PZ 0.38353 -0.27514 -0.03575 -0.23906 -0.03125 35 7D 0 -0.10755 0.16117 0.07061 -0.02186 -0.07783 36 7D+1 0.02705 -0.10438 -0.04224 -0.18693 -0.11179 37 7D-1 0.02682 0.08547 0.00673 -0.07851 -0.03762 38 7D+2 -0.04904 -0.13819 -0.02889 0.06897 0.00204 39 7D-2 -0.17230 -0.05764 -0.01929 0.03257 -0.08299 40 8D 0 0.16520 -0.23159 -0.07371 0.03449 0.11075 41 8D+1 -0.04944 0.14847 0.06590 0.28846 0.17505 42 8D-1 -0.05128 -0.12207 -0.02662 0.12491 0.07320 43 8D+2 0.07750 0.19833 0.04701 -0.10213 0.00014 44 8D-2 0.27084 0.08588 0.00592 -0.04528 0.10491 45 3 Cu 1S -0.11065 0.07181 0.06482 -0.02925 0.13773 46 2S -0.22008 0.08749 0.12660 -0.05252 0.25628 47 3S 1.71885 -1.90383 -1.34472 0.30990 -1.68302 48 4PX 0.00025 0.00762 -0.00270 0.00580 -0.00062 49 4PY 0.00126 -0.00021 0.00414 0.00273 0.00493 50 4PZ -0.00369 0.00446 -0.00647 -0.00312 0.00167 51 5PX 0.16751 -0.40825 -0.07030 0.06361 -0.19749 52 5PY -0.10394 0.04157 0.07295 -0.14339 0.05418 53 5PZ 0.32468 -0.45604 -0.11179 0.00535 -0.37419 54 6PX 0.33435 0.21446 -0.23427 0.20685 -0.17106 55 6PY -0.35846 0.11787 0.29289 0.09746 -0.35456 56 6PZ 0.16714 -0.01915 -0.08305 -0.09144 -0.46111 57 7D 0 0.01467 -0.06834 0.02689 0.12565 0.01263 58 7D+1 -0.02124 -0.22419 -0.00437 0.03003 -0.02367 59 7D-1 0.01646 0.02397 -0.18869 -0.07926 0.10249 60 7D+2 -0.11113 -0.07411 -0.03152 -0.10285 -0.07279 61 7D-2 0.05708 -0.03713 0.02152 -0.00873 0.03855 62 8D 0 0.00612 0.07689 -0.05828 -0.18767 -0.03378 63 8D+1 0.04157 0.28641 -0.00914 -0.04251 0.00060 64 8D-1 -0.02709 -0.03543 0.27966 0.10192 -0.14051 65 8D+2 0.15299 0.08273 0.04152 0.14174 0.11473 66 8D-2 -0.10191 0.05507 -0.02496 -0.00228 -0.03517 67 4 Cu 1S 0.01327 -0.00617 0.14482 -0.01691 0.01631 68 2S 0.01564 0.03900 0.26948 0.00609 0.08052 69 3S -1.37113 0.80192 -3.15586 -0.26125 0.40629 70 4PX 0.00263 0.00985 -0.00933 0.01004 0.00535 71 4PY 0.00317 -0.00033 0.01130 0.01614 0.00136 72 4PZ -0.00689 0.01041 -0.00721 0.00490 0.00440 73 5PX -0.20372 -0.36107 0.46518 0.10701 0.05785 74 5PY -0.03783 -0.29349 0.03113 -0.05694 0.35624 75 5PZ 0.22455 -0.45946 0.40818 -0.17348 -0.11484 76 6PX -0.24789 -0.28168 -0.01709 -0.10271 -0.02826 77 6PY -0.21789 -0.38066 -0.80772 0.00546 -0.29350 78 6PZ -0.07208 -0.20948 0.45071 0.18819 -0.04915 79 7D 0 0.14951 -0.03961 0.01614 -0.01896 0.05043 80 7D+1 -0.10406 0.10180 0.07160 0.06154 0.13365 81 7D-1 0.15619 -0.02386 -0.05255 0.12699 0.02822 82 7D+2 -0.08153 -0.04219 -0.07213 -0.01275 0.14228 83 7D-2 0.04053 -0.12889 0.09296 -0.09555 0.09705 84 8D 0 -0.21017 0.05948 -0.01834 0.04047 -0.05784 85 8D+1 0.16403 -0.12407 -0.12389 -0.09224 -0.19385 86 8D-1 -0.23427 0.02423 0.06831 -0.20579 -0.04953 87 8D+2 0.13441 0.07330 0.13473 0.00803 -0.22464 88 8D-2 -0.05149 0.20060 -0.14733 0.14212 -0.15520 89 5 Cu 1S -0.18727 -0.01558 0.00293 -0.05305 0.00801 90 2S -0.31866 -0.02665 0.00152 -0.14587 0.00057 91 3S 3.39218 0.29059 -0.06920 0.45882 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-0.14859 0.00448 0.01868 112 2S 0.00773 -0.03193 -0.26984 0.04391 0.08376 113 3S -1.00157 -1.00542 3.25875 -0.70782 0.36145 114 4PX 0.00526 0.00530 0.00096 -0.00540 -0.00218 115 4PY 0.00242 0.00962 -0.01617 0.00877 -0.00334 116 4PZ -0.00429 0.00886 -0.00507 -0.01728 -0.00583 117 5PX -0.19983 -0.35966 0.19370 0.18369 0.00797 118 5PY -0.03236 -0.13582 0.38907 -0.05767 0.30337 119 5PZ 0.26848 -0.51851 0.45947 -0.07932 -0.19514 120 6PX 0.06143 -0.17497 0.06331 -0.19275 0.14221 121 6PY -0.01683 0.07765 0.85046 -0.19034 -0.22487 122 6PZ 0.41973 -0.41377 -0.32914 0.10384 0.21704 123 7D 0 -0.08051 0.06267 -0.04155 -0.02037 0.14844 124 7D+1 0.11088 -0.02937 -0.05524 0.10612 0.04367 125 7D-1 -0.06828 -0.07975 0.07918 0.06709 0.13528 126 7D+2 0.18825 0.14611 0.07077 0.02211 0.01107 127 7D-2 0.01546 0.08189 -0.09166 -0.10661 0.09611 128 8D 0 0.13115 -0.10772 0.06536 0.01731 -0.24052 129 8D+1 -0.16032 0.03879 0.11144 -0.16196 -0.05564 130 8D-1 0.11479 0.10462 -0.13448 -0.10540 -0.20014 131 8D+2 -0.28041 -0.19994 -0.11815 -0.04105 -0.02310 132 8D-2 -0.00640 -0.13071 0.13090 0.17459 -0.13198 133 7 Cu 1S 0.02521 0.00034 -0.00977 -0.12775 -0.10170 134 2S -0.01997 -0.00590 -0.01428 -0.21304 -0.21202 135 3S -2.02030 -0.11897 0.22097 2.23690 2.60958 136 4PX 0.00904 0.00586 0.00256 -0.00517 0.00371 137 4PY -0.01312 0.00199 0.00280 0.00560 -0.00333 138 4PZ -0.00078 0.00763 0.00452 0.00073 -0.00169 139 5PX -0.34595 -0.31682 0.06725 0.55320 0.23069 140 5PY 0.14641 -0.16742 0.01006 -0.07740 0.16246 141 5PZ 0.22843 -0.41694 -0.00772 -0.34841 -0.20186 142 6PX -0.01226 -0.50109 0.08574 0.29806 0.15757 143 6PY 0.01229 -0.31018 0.06475 -0.01235 0.38096 144 6PZ 0.11220 -0.73603 0.08174 -0.21235 -0.26245 145 7D 0 0.10365 -0.16787 -0.11311 0.03552 -0.04810 146 7D+1 0.04468 0.11273 -0.05266 0.00713 -0.05855 147 7D-1 -0.08438 -0.09682 0.14805 0.11609 -0.09352 148 7D+2 -0.06723 0.13190 -0.06600 0.13021 -0.07164 149 7D-2 0.20788 0.06125 0.09790 -0.04887 -0.01772 150 8D 0 -0.15060 0.24123 0.17216 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0.06997 -0.04619 17 7D-2 -0.13400 0.08865 0.04196 -0.02677 -0.13756 18 8D 0 -0.15457 0.11446 -0.07344 -0.23170 0.05875 19 8D+1 0.01703 -0.00303 0.09007 -0.30414 -0.25931 20 8D-1 -0.03816 0.10920 0.20028 0.16199 0.10799 21 8D+2 0.08953 -0.02190 0.12433 -0.10661 0.06138 22 8D-2 0.20121 -0.12583 -0.08314 0.06092 0.20159 23 2 Cu 1S -0.17073 -0.03331 0.00986 -0.00170 0.10092 24 2S -0.22995 -0.02539 0.01113 -0.00308 0.16500 25 3S 5.63333 2.85236 -0.50510 0.04596 -2.77529 26 4PX 0.00800 0.01377 0.00065 0.00345 -0.00059 27 4PY 0.00052 -0.00045 0.00147 0.00250 -0.00871 28 4PZ -0.00534 -0.00851 0.00461 0.00493 0.00417 29 5PX -0.53995 -0.19717 -0.09048 -0.14590 0.21239 30 5PY -0.44571 -0.34102 -0.02268 -0.08963 0.36795 31 5PZ 0.54073 0.24478 -0.23385 -0.19168 -0.30215 32 6PX 0.14013 0.28091 0.16756 -0.47176 0.23396 33 6PY -0.89989 -0.43633 0.17711 -0.28425 0.43595 34 6PZ 0.26744 0.01761 0.26423 -0.65890 -0.35552 35 7D 0 0.03222 -0.09136 -0.11642 -0.03402 -0.04989 36 7D+1 -0.03369 -0.07061 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-0.10680 -0.01975 -0.04908 57 7D 0 -0.15768 0.10971 0.05336 0.01599 -0.08423 58 7D+1 0.05766 -0.07214 0.03920 -0.07685 0.04142 59 7D-1 0.03513 -0.01859 0.12355 -0.18326 0.07814 60 7D+2 0.02064 -0.05688 0.06255 0.10050 -0.15404 61 7D-2 -0.01378 0.00194 -0.09655 -0.15210 -0.06250 62 8D 0 0.23845 -0.14386 -0.06788 -0.04664 0.09459 63 8D+1 -0.10090 0.08368 -0.07054 0.11132 -0.08675 64 8D-1 -0.06085 0.04574 -0.18109 0.29549 -0.14601 65 8D+2 -0.04480 0.07585 -0.09868 -0.18088 0.26063 66 8D-2 0.01768 0.01027 0.17202 0.24932 0.09799 67 4 Cu 1S 0.00646 0.01169 0.04847 -0.02489 -0.00232 68 2S 0.03600 0.10177 0.08661 -0.10975 -0.04026 69 3S 1.02353 0.89459 -0.73205 -0.51703 -0.25127 70 4PX -0.00186 0.01902 0.01088 -0.00828 -0.00384 71 4PY -0.00845 0.01788 0.01702 -0.00913 0.01906 72 4PZ 0.00451 0.00107 -0.00700 -0.00848 -0.01521 73 5PX -0.14769 -0.21062 -0.19806 0.09694 0.13773 74 5PY -0.06726 0.02863 -0.60140 -0.62845 0.11973 75 5PZ 0.02144 -0.02146 0.12266 0.16779 0.21992 76 6PX -0.00851 0.16577 -0.06850 -0.25805 0.05295 77 6PY 0.27768 0.54130 -0.90709 0.11672 0.34860 78 6PZ 0.32915 0.38417 -0.19455 0.11283 0.07205 79 7D 0 0.11971 0.12531 -0.08889 0.03760 -0.08487 80 7D+1 0.14963 0.08391 -0.00005 -0.11316 0.01582 81 7D-1 0.00378 -0.06060 0.15373 0.08443 0.06125 82 7D+2 -0.11470 0.03059 0.04504 0.10852 0.04092 83 7D-2 0.00392 -0.03027 -0.05541 0.04143 0.01729 84 8D 0 -0.21399 -0.18137 0.11858 -0.05696 0.15095 85 8D+1 -0.23973 -0.14026 -0.00062 0.16018 -0.01780 86 8D-1 0.03022 0.09654 -0.22874 -0.13970 -0.09679 87 8D+2 0.18413 -0.02551 -0.06047 -0.15380 -0.07868 88 8D-2 0.00625 0.02229 0.10288 -0.03940 -0.03560 89 5 Cu 1S 0.13804 0.04290 -0.00862 0.00192 -0.06902 90 2S 0.27352 0.06263 -0.01407 0.00541 -0.13994 91 3S -2.62163 -1.52282 0.22526 -0.02042 1.81765 92 4PX -0.00057 -0.01313 0.00065 0.00202 0.00218 93 4PY -0.00108 0.00453 -0.00086 0.00085 -0.00177 94 4PZ 0.00095 0.00701 -0.00201 0.00235 -0.00038 95 5PX 0.40719 0.36522 0.02907 0.04930 -0.35482 96 5PY -0.28908 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116 4PZ 0.00524 -0.02129 0.02052 -0.01267 -0.00304 117 5PX -0.05946 -0.08236 0.01460 -0.12615 -0.17260 118 5PY 0.01614 0.21889 0.43575 0.61815 -0.06760 119 5PZ 0.12487 0.06405 -0.46728 -0.19328 -0.23068 120 6PX -0.38922 -0.50413 -0.33865 0.27028 -0.13988 121 6PY 0.06853 0.30207 0.54236 -0.14324 0.22292 122 6PZ -0.22985 -0.62341 -0.42956 -0.10861 -0.25586 123 7D 0 -0.04649 -0.06206 -0.03113 -0.04093 0.08857 124 7D+1 0.18887 0.03616 -0.03263 0.06746 -0.00155 125 7D-1 0.01345 0.07995 -0.07497 -0.01860 0.01479 126 7D+2 -0.06805 -0.05198 -0.06138 -0.16641 -0.00024 127 7D-2 0.09295 0.14453 0.12537 -0.01035 -0.08123 128 8D 0 0.09872 0.07257 0.02600 0.04960 -0.15639 129 8D+1 -0.28982 -0.06886 0.05925 -0.08608 0.01940 130 8D-1 -0.02731 -0.09906 0.11499 0.03787 -0.02476 131 8D+2 0.12693 0.09352 0.08610 0.24690 -0.00382 132 8D-2 -0.17553 -0.22303 -0.18206 -0.00172 0.13449 133 7 Cu 1S 0.17057 -0.00698 -0.00290 0.00214 -0.08848 134 2S 0.30851 -0.04331 -0.00282 0.00244 -0.10480 135 3S -2.40527 -0.60516 0.08014 -0.12028 3.84151 136 4PX 0.00494 0.01209 -0.00587 0.00318 -0.01914 137 4PY -0.01606 -0.00599 -0.00187 0.00165 -0.00289 138 4PZ 0.00301 -0.00666 -0.00617 0.00316 0.01486 139 5PX -0.59857 -0.39749 -0.02646 -0.21062 0.85863 140 5PY 0.31867 0.23477 -0.07627 -0.11028 -0.00757 141 5PZ 0.27015 0.15439 -0.13700 -0.25398 -0.58657 142 6PX -0.47381 -0.11431 -0.07105 -0.22124 0.64665 143 6PY -0.01067 -0.20940 -0.03182 -0.11444 -0.25007 144 6PZ 0.33595 0.14755 -0.15677 -0.27682 -0.34064 145 7D 0 -0.01153 0.03142 0.08600 -0.10407 -0.08251 146 7D+1 -0.20349 0.07724 0.03560 -0.02311 -0.10460 147 7D-1 -0.05848 0.08553 -0.11299 0.09793 -0.10050 148 7D+2 0.09584 0.05014 0.04969 -0.03682 -0.06575 149 7D-2 0.02602 -0.04072 -0.07942 0.09097 -0.03574 150 8D 0 0.01129 -0.02850 -0.11551 0.17192 0.14050 151 8D+1 0.32956 -0.08395 -0.06536 0.04004 0.13635 152 8D-1 0.06893 -0.13005 0.17378 -0.16386 0.18041 153 8D+2 -0.18256 -0.08886 -0.08124 0.06172 0.15249 154 8D-2 -0.03783 0.08640 0.11151 -0.15091 0.06045 155 8 C 1S -0.00060 0.05614 -0.00588 -0.00147 0.02052 156 2S 0.06261 -0.28387 0.03454 -0.00320 0.24052 157 3S -0.27962 0.72549 -0.08243 -0.02453 0.42706 158 4PX -0.00035 -0.03935 0.03928 0.00777 -0.00819 159 4PY 0.07755 -0.06203 0.02166 -0.00027 0.18259 160 4PZ -0.02993 0.06333 0.04523 0.01331 -0.07760 161 5PX 0.00806 0.10477 -0.18023 -0.29588 0.13227 162 5PY -0.22717 -0.27403 -0.06397 -0.17927 -0.04640 163 5PZ 0.06836 -0.00518 -0.23322 -0.42970 -0.06450 164 9 O 1S 0.00301 0.01430 -0.00134 -0.00029 0.00268 165 2S -0.02305 0.01024 -0.00092 -0.00114 0.05731 166 3S -0.00506 -0.35451 0.03571 0.00589 -0.12970 167 4PX -0.18603 0.11083 0.25342 -0.09583 0.10864 168 4PY 0.08160 0.40306 0.11979 -0.08147 0.47665 169 4PZ 0.09876 -0.17299 0.41073 -0.13330 -0.26098 170 5PX 0.25264 -0.18722 -0.33078 0.20653 -0.18952 171 5PY -0.03858 -0.69726 -0.14702 0.16223 -0.75248 172 5PZ -0.16006 0.32464 -0.55313 0.28956 0.42572 136 137 138 139 140 V V V V V EIGENVALUES -- 0.78262 0.80586 0.81372 0.83442 0.85470 1 1 Cu 1S 0.02709 -0.03499 0.07633 -0.04865 -0.09606 2 2S 0.03690 -0.07857 0.12329 -0.06873 -0.18193 3 3S -0.98792 0.40892 -2.11425 1.37896 1.04109 4 4PX -0.00948 0.00414 -0.00551 0.00129 -0.00462 5 4PY -0.00303 0.00378 -0.01474 -0.00339 0.00903 6 4PZ -0.00514 0.00014 -0.01234 0.01041 -0.00300 7 5PX 0.04765 -0.07738 0.13008 -0.09152 0.06663 8 5PY 0.26759 -0.05536 0.48825 -0.22913 -0.26202 9 5PZ 0.17478 0.00676 0.45366 -0.32096 -0.10366 10 6PX -0.10498 -0.00849 0.16932 -0.06292 -0.20024 11 6PY 0.08688 -0.17465 0.25472 -0.23114 -0.07741 12 6PZ 0.11840 -0.06431 0.21915 0.07981 -0.16672 13 7D 0 -0.03242 0.21259 0.02281 -0.17085 0.01741 14 7D+1 0.14774 -0.10155 0.10098 0.15145 -0.05863 15 7D-1 -0.07254 -0.17696 0.02982 -0.06311 0.04347 16 7D+2 -0.02088 -0.11992 -0.15483 -0.09096 0.14926 17 7D-2 0.17104 0.11863 0.04721 -0.12316 0.05798 18 8D 0 0.05079 -0.36272 -0.05616 0.27695 -0.03041 19 8D+1 -0.24222 0.17135 -0.18681 -0.26890 0.11905 20 8D-1 0.11025 0.31156 -0.06717 0.13180 -0.07111 21 8D+2 0.06020 0.21001 0.27389 0.13087 -0.26689 22 8D-2 -0.27853 -0.21476 -0.09638 0.22567 -0.09651 23 2 Cu 1S -0.00580 -0.06708 -0.04257 0.00303 -0.01129 24 2S -0.00856 -0.12457 0.01292 0.00193 -0.02004 25 3S 0.14140 0.40175 2.75353 -0.08848 -0.63956 26 4PX -0.00155 0.00619 0.00630 0.00742 -0.01658 27 4PY -0.00088 -0.01100 0.01539 0.00299 0.01085 28 4PZ -0.00278 0.00016 -0.01059 0.01036 0.00686 29 5PX 0.00221 -0.38446 -0.72624 -0.32031 0.30393 30 5PY 0.00215 0.22477 -0.13599 -0.13754 -0.21406 31 5PZ 0.05182 0.17486 0.55091 -0.44690 -0.12788 32 6PX 0.34377 -0.45053 -0.31408 0.17016 0.22740 33 6PY 0.19414 0.08363 0.00631 0.11756 -0.20095 34 6PZ 0.53486 0.25723 0.22978 0.23885 0.00043 35 7D 0 -0.00419 0.00655 0.01726 -0.14752 0.01308 36 7D+1 0.07973 0.07804 -0.13369 0.05835 -0.05313 37 7D-1 -0.11438 0.09919 -0.05079 -0.01683 0.05685 38 7D+2 0.09940 0.01747 0.07380 0.06299 0.11300 39 7D-2 -0.04418 -0.06038 0.07084 0.06687 0.01701 40 8D 0 -0.00443 -0.00180 -0.00892 0.22034 -0.02078 41 8D+1 -0.13243 -0.14670 0.21405 -0.08585 0.10035 42 8D-1 0.19274 -0.15861 0.09158 0.02208 -0.10439 43 8D+2 -0.16244 -0.00487 -0.09501 -0.08701 -0.20415 44 8D-2 0.07913 0.10979 -0.09166 -0.10146 -0.02140 45 3 Cu 1S -0.03061 -0.03669 0.07606 0.05356 -0.09881 46 2S -0.04354 -0.08196 0.12273 0.07663 -0.18688 47 3S 1.06824 0.42419 -2.08544 -1.38791 1.08959 48 4PX -0.00093 0.00053 0.01278 0.00675 -0.00161 49 4PY -0.00323 0.00126 -0.00324 0.00782 0.01080 50 4PZ -0.01071 -0.00505 0.01457 0.00120 -0.00140 51 5PX 0.20784 -0.02135 -0.48299 -0.31257 0.19353 52 5PY -0.10840 -0.01746 0.10193 0.00077 -0.18664 53 5PZ 0.24504 0.08796 -0.45406 -0.26202 0.12589 54 6PX 0.18213 0.10763 -0.18947 0.02246 0.10805 55 6PY -0.03807 -0.10315 0.03392 0.19327 0.10393 56 6PZ -0.00351 0.11328 -0.32410 -0.15678 0.21480 57 7D 0 -0.16896 -0.10725 0.00613 -0.00099 0.07267 58 7D+1 -0.06230 -0.00789 0.16708 -0.04319 -0.08331 59 7D-1 0.02259 -0.16439 -0.07126 -0.03626 0.03699 60 7D+2 0.13809 -0.01911 -0.06523 0.21477 0.13641 61 7D-2 -0.08452 0.27098 0.01770 0.16094 0.04978 62 8D 0 0.26927 0.17751 -0.01917 -0.00938 -0.12013 63 8D+1 0.12218 0.01379 -0.31327 0.05735 0.16093 64 8D-1 -0.05140 0.28909 0.12361 0.09223 -0.05972 65 8D+2 -0.22807 0.03987 0.10252 -0.37656 -0.24579 66 8D-2 0.13163 -0.47295 -0.04248 -0.25655 -0.08661 67 4 Cu 1S 0.02284 0.02216 -0.01465 -0.00670 0.04047 68 2S 0.13233 0.06393 -0.06109 -0.05559 0.04804 69 3S 0.66785 -0.60357 -0.32804 -1.48704 -0.92951 70 4PX 0.01432 0.00852 0.00380 -0.01077 -0.00789 71 4PY 0.00287 0.00474 0.00142 -0.00744 -0.00686 72 4PZ 0.00164 -0.00215 -0.00282 -0.01070 -0.00347 73 5PX -0.20200 -0.24687 -0.14712 0.30221 -0.05520 74 5PY 0.30298 -0.03190 0.43518 0.25971 -0.40516 75 5PZ -0.29279 0.16619 0.49933 0.44104 0.07608 76 6PX 0.07882 -0.04369 -0.02933 0.00813 0.17535 77 6PY 0.08198 0.02670 0.11968 -0.54554 0.01923 78 6PZ 0.07575 0.09000 0.31046 -0.00102 -0.00487 79 7D 0 0.07412 -0.01004 0.00904 -0.07066 0.05842 80 7D+1 -0.02194 0.04022 -0.11376 0.04519 0.08692 81 7D-1 -0.01250 0.06238 -0.00255 0.13809 0.07833 82 7D+2 0.03573 0.09479 -0.07225 -0.16156 0.06432 83 7D-2 -0.07525 -0.08270 -0.04805 -0.08237 0.03481 84 8D 0 -0.10104 0.01551 -0.03329 0.09771 -0.10145 85 8D+1 0.04965 -0.05896 0.18148 -0.10434 -0.14963 86 8D-1 0.03361 -0.11233 0.01131 -0.25873 -0.14719 87 8D+2 -0.04895 -0.14370 0.14054 0.26688 -0.06424 88 8D-2 0.11661 0.14157 0.07505 0.13713 -0.00718 89 5 Cu 1S 0.00373 -0.09191 -0.04113 0.00172 -0.07147 90 2S 0.00853 -0.16405 -0.05921 0.00417 -0.16986 91 3S -0.06124 1.67757 1.28720 0.02076 0.05201 92 4PX 0.00254 0.00844 0.00629 -0.00102 -0.00288 93 4PY 0.00139 0.00429 -0.01571 -0.00060 -0.00922 94 4PZ 0.00305 -0.00796 0.00195 -0.00213 0.00476 95 5PX -0.02506 -0.40960 -0.38123 0.11580 0.10043 96 5PY -0.02714 0.15879 0.11829 0.08670 0.03687 97 5PZ -0.04839 0.21174 0.21681 0.17713 -0.06244 98 6PX -0.14875 -0.14520 -0.07326 0.01848 -0.19116 99 6PY -0.10397 0.10322 -0.06036 0.01290 -0.00351 100 6PZ -0.25182 0.05845 0.07094 0.02298 0.11099 101 7D 0 0.01106 -0.02133 0.05281 -0.06870 -0.02879 102 7D+1 -0.13877 0.01181 0.03222 0.03482 -0.05707 103 7D-1 0.22124 0.01348 0.09598 -0.00253 -0.16700 104 7D+2 -0.18386 -0.00907 0.10500 0.05106 -0.11338 105 7D-2 0.08831 -0.04375 0.02522 0.02939 0.10771 106 8D 0 -0.00997 0.02303 -0.08229 0.12672 0.05718 107 8D+1 0.23147 -0.02957 -0.07592 -0.06913 0.11474 108 8D-1 -0.37243 -0.01915 -0.17442 0.01392 0.30848 109 8D+2 0.30646 0.01620 -0.16591 -0.10020 0.20659 110 8D-2 -0.15052 0.05259 -0.02271 -0.05028 -0.19095 111 6 Cu 1S -0.02268 0.02362 -0.01644 0.00460 0.04148 112 2S -0.12962 0.06716 -0.06509 0.06408 0.06135 113 3S -0.65554 -0.70617 -0.33852 1.65054 -0.77103 114 4PX -0.00383 0.00423 0.00375 -0.00720 0.00111 115 4PY 0.00173 0.00266 0.00100 -0.00343 -0.00010 116 4PZ 0.01408 -0.00836 -0.00272 -0.01707 0.00787 117 5PX -0.04388 -0.25397 -0.62099 0.33797 0.12173 118 5PY -0.46316 -0.01613 0.12892 0.19252 -0.31415 119 5PZ -0.04804 0.14641 -0.21663 0.47012 0.30752 120 6PX 0.05843 -0.11301 -0.32628 -0.20199 0.06535 121 6PY -0.00653 -0.03655 -0.04707 0.44914 -0.02836 122 6PZ 0.13676 0.01104 -0.10797 -0.25340 -0.12218 123 7D 0 0.07769 -0.00693 -0.10543 0.04588 0.04888 124 7D+1 0.02040 0.00569 -0.03192 -0.15775 0.07631 125 7D-1 -0.06055 0.12579 -0.08842 0.05610 0.08211 126 7D+2 -0.03047 0.03455 0.04188 0.01244 0.05911 127 7D-2 -0.02352 -0.06535 -0.02668 0.16616 0.05969 128 8D 0 -0.12125 0.01978 0.18665 -0.07660 -0.02867 129 8D+1 -0.04910 -0.01826 0.03521 0.30094 -0.15573 130 8D-1 0.07611 -0.19740 0.15630 -0.07284 -0.13180 131 8D+2 0.03924 -0.06413 -0.06252 -0.01154 -0.09014 132 8D-2 0.02927 0.11568 0.02876 -0.27449 -0.06576 133 7 Cu 1S 0.00624 0.07051 0.04672 -0.00013 0.01108 134 2S 0.00963 0.11555 0.12606 -0.00664 0.09782 135 3S -0.16391 -1.59882 0.66196 -0.09420 0.34036 136 4PX 0.00951 -0.00119 -0.00159 0.00041 -0.00402 137 4PY 0.00575 0.00223 0.01962 -0.00139 0.01385 138 4PZ 0.01311 -0.00028 -0.00692 -0.00080 -0.00300 139 5PX 0.05707 -0.26872 -0.05327 -0.11893 0.30558 140 5PY 0.05248 -0.11790 -0.15980 -0.03351 -0.15620 141 5PZ 0.15683 0.22176 0.10614 -0.11730 -0.11014 142 6PX -0.15767 -0.18133 -0.06017 -0.18956 0.11135 143 6PY -0.07491 0.08342 0.12227 -0.08839 -0.32834 144 6PZ -0.18181 0.09866 -0.00546 -0.26218 0.03519 145 7D 0 -0.11686 -0.07980 0.02389 -0.07312 0.07518 146 7D+1 0.05072 -0.04170 -0.17624 -0.01412 0.01511 147 7D-1 -0.01954 0.01199 -0.00342 0.04564 0.11682 148 7D+2 0.06628 -0.02032 0.15283 -0.02836 0.16211 149 7D-2 0.04377 -0.13870 0.04949 0.04629 0.04205 150 8D 0 0.14959 0.11275 -0.03381 0.14751 -0.13213 151 8D+1 -0.07692 0.06713 0.31905 0.02319 -0.04413 152 8D-1 0.04332 -0.03095 0.01399 -0.08792 -0.21308 153 8D+2 -0.10590 0.00908 -0.26171 0.04811 -0.27560 154 8D-2 -0.04849 0.20690 -0.08053 -0.09412 -0.06536 155 8 C 1S -0.00049 0.02661 0.00201 0.00073 0.00703 156 2S -0.00128 -0.18676 -0.40338 -0.00297 0.20786 157 3S -0.02202 0.18809 0.89939 0.00155 -0.53018 158 4PX -0.07473 -0.00153 -0.05938 0.04664 -0.09468 159 4PY -0.05521 -0.04018 0.03001 0.00812 0.19040 160 4PZ -0.10462 0.01882 0.02802 0.06310 -0.00707 161 5PX 0.23911 0.01589 0.64245 -0.01744 0.52773 162 5PY 0.15147 0.00736 -0.35751 0.03674 -0.38684 163 5PZ 0.36855 -0.03733 -0.28987 0.01926 -0.21037 164 9 O 1S 0.00026 -0.00447 0.00586 -0.00019 -0.00372 165 2S -0.00271 0.03366 -0.04078 0.00270 0.00982 166 3S 0.00244 -0.03831 -0.14448 -0.00083 0.08241 167 4PX 0.14735 0.02343 0.35498 -0.09746 0.36220 168 4PY 0.08162 0.09655 -0.17830 -0.04480 0.00197 169 4PZ 0.23600 -0.06031 -0.16277 -0.10501 -0.26619 170 5PX -0.25764 -0.04016 -0.68178 0.15721 -0.66226 171 5PY -0.14942 -0.12500 0.33030 0.05951 0.16281 172 5PZ -0.40922 0.08981 0.31902 0.16706 0.41741 141 142 143 144 145 V V V V V EIGENVALUES -- 0.86203 0.86945 0.87544 0.87887 0.89931 1 1 Cu 1S 0.05134 0.02079 0.10736 0.01891 -0.02395 2 2S 0.11059 0.01223 0.23195 0.02943 -0.06512 3 3S -1.22468 -0.70994 -1.27255 -0.17775 0.09060 4 4PX -0.00218 -0.01010 -0.00081 0.01023 -0.00670 5 4PY -0.00467 -0.00297 0.00699 0.00165 0.01072 6 4PZ -0.00261 0.00188 -0.00502 -0.00334 -0.00447 7 5PX 0.17653 0.20040 0.15325 -0.18624 0.15356 8 5PY 0.05575 0.15265 0.04794 0.05738 -0.27170 9 5PZ 0.24703 0.10552 0.21239 0.08539 0.21886 10 6PX 0.07395 -0.23517 -0.03847 0.23826 -0.13104 11 6PY 0.21334 -0.02669 0.39793 -0.02194 0.18645 12 6PZ 0.16167 0.09971 -0.08832 -0.16380 -0.18505 13 7D 0 -0.00319 -0.02510 0.06703 0.18401 0.11207 14 7D+1 0.04637 0.01909 -0.01573 0.06265 0.07621 15 7D-1 0.07077 -0.02102 0.11478 -0.12896 -0.02517 16 7D+2 -0.00501 0.14317 0.04745 -0.16436 0.10144 17 7D-2 0.09724 -0.01655 0.02371 -0.08952 0.06800 18 8D 0 -0.01087 0.04631 -0.11382 -0.34072 -0.21418 19 8D+1 -0.08900 -0.03313 0.01557 -0.13246 -0.14546 20 8D-1 -0.13304 0.03396 -0.22359 0.24168 0.04095 21 8D+2 0.00295 -0.25486 -0.08984 0.30060 -0.17913 22 8D-2 -0.18404 0.03500 -0.05632 0.15554 -0.12760 23 2 Cu 1S -0.12028 0.01591 -0.01819 0.00493 -0.02222 24 2S -0.11329 0.01615 -0.00454 0.00350 0.04866 25 3S 3.88151 -0.44986 0.95431 -0.19283 2.01075 26 4PX 0.01728 -0.00853 -0.00216 -0.00446 0.01851 27 4PY 0.01409 -0.00736 0.01126 -0.00343 0.00504 28 4PZ -0.01899 -0.00937 -0.00460 -0.00452 -0.01472 29 5PX -0.00794 0.21657 -0.21691 0.26206 -0.52793 30 5PY -1.04270 0.25460 -0.06707 0.18155 -0.37909 31 5PZ 0.48319 0.25379 0.23485 0.31883 0.52958 32 6PX -0.32512 0.28495 0.81711 -0.32350 0.60957 33 6PY -0.33769 0.26568 -0.69737 -0.11032 -0.84970 34 6PZ 0.42389 0.39580 -0.27776 -0.40506 -0.08508 35 7D 0 -0.11676 -0.13048 0.06586 0.08943 0.04273 36 7D+1 -0.03653 0.00205 0.03278 -0.03136 -0.08554 37 7D-1 0.09567 0.05767 0.02954 -0.00326 0.05293 38 7D+2 0.02320 -0.01776 0.04452 -0.04110 0.13879 39 7D-2 -0.20454 0.10688 0.08759 -0.04101 0.02578 40 8D 0 0.17936 0.25104 -0.09248 -0.13483 -0.06752 41 8D+1 0.07857 -0.00802 -0.04598 0.05365 0.15264 42 8D-1 -0.18351 -0.10600 -0.05341 -0.00369 -0.11300 43 8D+2 -0.08544 0.03347 -0.07128 0.07248 -0.25647 44 8D-2 0.32390 -0.19802 -0.12394 0.05648 -0.02077 45 3 Cu 1S 0.04863 -0.03120 0.10167 -0.03452 -0.02403 46 2S 0.10791 -0.03856 0.22351 -0.06347 -0.06585 47 3S -1.16744 0.96791 -1.19584 0.38047 0.07112 48 4PX 0.00404 0.00416 0.00151 -0.00683 -0.00329 49 4PY -0.00125 -0.00194 0.00783 -0.00076 0.01291 50 4PZ 0.00353 -0.01026 -0.00190 0.00847 0.00169 51 5PX -0.15204 0.07886 -0.10462 0.19452 -0.01508 52 5PY -0.13897 0.06304 -0.11968 -0.03716 -0.37741 53 5PZ -0.20005 0.31715 -0.18617 -0.07390 -0.04598 54 6PX -0.15310 0.20419 -0.09484 -0.23095 0.01776 55 6PY 0.06901 -0.07674 0.36340 -0.03957 0.28789 56 6PZ -0.24123 -0.14770 -0.15367 0.17799 0.06561 57 7D 0 0.09715 -0.08315 0.03972 0.19856 0.06674 58 7D+1 0.07710 0.07469 0.03784 -0.12513 0.01439 59 7D-1 -0.04155 -0.10459 0.02914 0.01380 0.10022 60 7D+2 0.04718 -0.04157 0.13900 0.09405 0.01909 61 7D-2 0.01027 -0.01182 -0.01079 -0.14604 0.13653 62 8D 0 -0.18054 0.14786 -0.09384 -0.35191 -0.12126 63 8D+1 -0.14751 -0.13094 -0.07845 0.24004 -0.03875 64 8D-1 0.06974 0.18863 -0.05527 -0.01976 -0.18287 65 8D+2 -0.09519 0.07972 -0.25670 -0.18221 -0.03749 66 8D-2 -0.03168 0.01881 0.02585 0.27776 -0.25483 67 4 Cu 1S 0.00159 -0.00098 0.05031 -0.00853 -0.01502 68 2S -0.17911 -0.07394 0.05825 -0.04848 -0.13357 69 3S -2.56111 -0.34563 -2.20775 -0.44349 -0.90002 70 4PX -0.01072 -0.00845 0.00562 0.00147 -0.02204 71 4PY -0.00219 -0.01442 0.03848 -0.01112 -0.02252 72 4PZ -0.01774 -0.00100 -0.00777 -0.01439 -0.01030 73 5PX 0.30711 0.08022 0.53436 -0.00411 0.21442 74 5PY -0.28805 -0.09491 0.26454 0.23280 -0.95026 75 5PZ 0.86087 0.38404 0.27555 0.42691 0.21751 76 6PX 0.26034 0.26446 -0.01947 0.13016 -0.05908 77 6PY -0.01434 0.29463 0.33875 0.02915 0.28173 78 6PZ 0.45327 -0.00639 0.99296 -0.07602 0.26648 79 7D 0 -0.11554 -0.15580 0.04654 -0.01749 0.05337 80 7D+1 -0.04757 0.06959 -0.02708 0.04345 -0.04106 81 7D-1 -0.08142 -0.02096 0.04472 -0.04673 -0.02886 82 7D+2 0.00167 0.16797 0.05914 -0.06272 0.11414 83 7D-2 0.00647 0.04207 0.04916 0.04137 0.06378 84 8D 0 0.20014 0.25788 0.00082 0.00519 -0.12756 85 8D+1 0.09128 -0.13363 0.04707 -0.08589 0.08848 86 8D-1 0.19116 0.03515 -0.10170 0.07653 0.10983 87 8D+2 0.02925 -0.31355 -0.04042 0.10333 -0.23232 88 8D-2 -0.02675 -0.06871 -0.20036 -0.08551 -0.06183 89 5 Cu 1S 0.00138 0.00915 -0.07654 0.00315 0.09676 90 2S 0.06786 0.01380 -0.15807 0.00414 0.27577 91 3S 0.81018 -0.18758 1.73991 -0.10494 -0.50123 92 4PX 0.00487 -0.00761 0.00212 -0.00026 0.01430 93 4PY 0.01107 -0.00423 -0.01283 0.00044 -0.00077 94 4PZ -0.00979 -0.00982 0.00318 0.00027 -0.00963 95 5PX -0.36200 0.14346 -0.27817 0.07734 -0.16722 96 5PY -0.33824 0.09348 0.00152 0.04324 0.04523 97 5PZ 0.42816 0.08521 0.21112 0.05382 0.09706 98 6PX -0.02128 -0.08569 -0.40551 0.02913 0.00409 99 6PY -0.07807 -0.05008 -0.40312 0.03557 -0.43834 100 6PZ 0.02765 -0.20466 0.44379 -0.01588 0.18558 101 7D 0 -0.22274 -0.21761 0.04851 -0.16314 0.04956 102 7D+1 -0.04870 0.01530 -0.04239 -0.03364 0.10773 103 7D-1 -0.05865 0.12318 -0.02436 0.14134 0.15826 104 7D+2 -0.17588 0.01935 0.05038 -0.05607 0.09636 105 7D-2 -0.22281 0.16607 0.14806 0.13529 -0.03626 106 8D 0 0.38899 0.39069 -0.07765 0.30500 -0.09049 107 8D+1 0.06044 -0.01832 0.05109 0.06795 -0.20653 108 8D-1 0.10211 -0.23064 0.02763 -0.26755 -0.29976 109 8D+2 0.32565 -0.02918 -0.07617 0.10743 -0.17769 110 8D-2 0.38481 -0.30351 -0.24295 -0.25670 0.07375 111 6 Cu 1S -0.00022 -0.00955 0.04922 0.00292 -0.01480 112 2S -0.15834 0.09125 0.07001 0.05125 -0.13182 113 3S -2.26209 1.16586 -2.02865 0.81086 -0.88895 114 4PX 0.00919 -0.00380 -0.00680 -0.01654 0.00697 115 4PY 0.01141 0.00227 0.03213 -0.00183 -0.00483 116 4PZ 0.00973 -0.01441 -0.02495 -0.00598 0.03169 117 5PX -0.37735 0.35372 -0.01159 0.46171 0.24835 118 5PY -0.67741 0.47448 -0.06914 0.09262 -0.92975 119 5PZ -0.22367 0.17967 -0.59145 0.28395 0.26822 120 6PX -0.26345 0.13087 -0.94069 0.02405 -0.35135 121 6PY -0.31548 -0.03517 -0.23464 0.02422 0.11302 122 6PZ -0.24577 0.48617 -0.32330 0.16363 -0.16264 123 7D 0 -0.00861 -0.18139 0.01289 -0.02590 0.05014 124 7D+1 -0.09549 0.11277 0.00194 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2S 0.00459 0.41867 0.10319 0.04548 0.14087 91 3S -0.02088 -2.67068 -0.42963 -1.04098 -0.19027 92 4PX 0.00069 -0.01900 -0.00011 -0.00835 0.00772 93 4PY 0.00019 0.00234 0.00463 -0.00325 -0.01672 94 4PZ 0.00151 0.01205 -0.00151 0.00692 -0.00035 95 5PX 0.14639 0.58036 0.04920 0.35893 -0.04070 96 5PY 0.09843 0.05731 -0.14648 -0.07644 0.11850 97 5PZ 0.20085 -0.43303 0.03425 -0.21037 0.02392 98 6PX 0.22382 0.36029 0.07092 0.09666 -0.00517 99 6PY 0.13430 -0.31844 -0.02638 -0.03818 -0.00585 100 6PZ 0.32618 -0.12997 -0.01998 -0.04637 0.01048 101 7D 0 -0.11406 -0.06633 0.01818 -0.03304 -0.00269 102 7D+1 0.00034 -0.26401 0.19951 -0.11801 -0.01068 103 7D-1 0.03212 -0.00509 0.16255 -0.05742 -0.17708 104 7D+2 0.01374 0.14169 0.00321 0.01740 -0.09190 105 7D-2 0.06812 -0.09675 -0.08232 -0.00780 0.09049 106 8D 0 0.23880 0.13050 -0.03455 0.08856 0.02611 107 8D+1 -0.01112 0.54239 -0.39523 0.25455 0.02953 108 8D-1 -0.05274 0.01708 -0.33407 0.11301 0.37129 109 8D+2 -0.04064 -0.28876 -0.01712 -0.03209 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15 7D-1 -0.18857 -0.12409 0.02623 0.19051 -0.01274 16 7D+2 0.00770 0.16401 0.15280 -0.00538 0.10197 17 7D-2 0.04633 -0.17909 0.04120 0.04031 0.05446 18 8D 0 0.01384 -0.13197 -0.07152 -0.21455 0.08833 19 8D+1 -0.17177 0.14625 -0.06884 -0.17232 -0.18134 20 8D-1 0.39947 0.28905 -0.06256 -0.48503 0.02889 21 8D+2 -0.00137 -0.36755 -0.39913 0.02611 -0.27266 22 8D-2 -0.09309 0.40169 -0.14099 -0.11916 -0.16736 23 2 Cu 1S -0.00955 -0.00056 0.00128 0.07725 -0.04078 24 2S -0.02200 -0.00157 0.04706 0.31221 -0.15902 25 3S 0.07242 0.00508 0.29899 1.67354 -0.79516 26 4PX 0.01339 -0.00542 0.01487 0.02918 0.00606 27 4PY 0.01009 -0.00303 -0.01271 0.02322 0.00051 28 4PZ 0.02000 -0.00783 -0.00518 -0.01113 0.03446 29 5PX -0.24633 -0.13627 0.59289 -1.48283 1.09959 30 5PY -0.14286 -0.06546 -0.61570 0.50932 0.02708 31 5PZ -0.31055 -0.17521 -0.16768 1.15596 0.04180 32 6PX -0.02736 -0.40284 0.40044 -0.08014 0.18246 33 6PY -0.01327 -0.24896 -0.58278 -0.06578 0.10776 34 6PZ 0.01247 -0.59265 -0.05268 0.19617 0.10492 35 7D 0 -0.03309 0.07320 0.02212 -0.16948 0.01682 36 7D+1 0.09416 0.01092 -0.08125 0.02958 -0.01441 37 7D-1 -0.12284 -0.05502 -0.02067 -0.03989 0.05137 38 7D+2 0.12622 0.01833 0.06294 -0.16973 0.07210 39 7D-2 -0.06071 -0.05804 0.04732 -0.18748 0.13071 40 8D 0 0.07869 -0.16243 -0.06375 0.50736 -0.01421 41 8D+1 -0.19202 -0.00748 0.24976 -0.04998 0.02661 42 8D-1 0.23161 0.09296 0.03861 0.09592 -0.16176 43 8D+2 -0.24398 -0.01461 -0.20780 0.46317 -0.19383 44 8D-2 0.11160 0.11695 -0.12543 0.53339 -0.40263 45 3 Cu 1S 0.01750 0.15119 -0.05901 -0.10066 -0.09401 46 2S 0.05057 0.26131 -0.13744 -0.29411 -0.07571 47 3S -0.64276 -2.76893 0.07290 -0.91517 2.07022 48 4PX 0.01580 0.01278 0.00357 0.01791 -0.01817 49 4PY -0.00331 -0.00969 0.00025 -0.00624 0.00049 50 4PZ -0.00162 0.02158 -0.00278 0.01701 -0.01144 51 5PX -0.31502 -0.42811 0.21540 -0.72271 0.42180 52 5PY 0.04666 0.35768 -0.55333 0.04766 0.29748 53 5PZ 0.02678 -0.70644 -0.29262 -0.30808 0.86670 54 6PX 0.02302 -0.25053 -0.05181 0.08748 0.13066 55 6PY 0.05444 0.05139 0.33879 -0.15607 -0.21141 56 6PZ -0.08682 -0.15449 0.12984 -0.16884 0.06565 57 7D 0 -0.04637 0.13634 0.09072 -0.03368 -0.11351 58 7D+1 0.03220 0.18270 -0.03847 0.12349 -0.10754 59 7D-1 0.02354 -0.16624 0.09676 -0.02361 -0.07512 60 7D+2 0.16940 0.00510 0.07402 0.09677 -0.08863 61 7D-2 -0.13982 -0.02753 0.04380 -0.03110 -0.01543 62 8D 0 0.09515 -0.31348 -0.27084 0.10711 0.32771 63 8D+1 -0.05638 -0.41331 0.08476 -0.33187 0.28981 64 8D-1 -0.06037 0.37281 -0.25553 0.06052 0.18843 65 8D+2 -0.36709 -0.01179 -0.17362 -0.24227 0.21096 66 8D-2 0.28973 0.07680 -0.13524 0.06665 0.04622 67 4 Cu 1S 0.00711 0.05707 0.02663 -0.07589 -0.11369 68 2S -0.01396 0.15963 -0.01248 -0.18775 -0.44525 69 3S -0.69232 -0.40393 -1.61237 -0.44142 -2.06606 70 4PX -0.00538 -0.00371 0.00088 -0.01437 -0.00719 71 4PY 0.00798 -0.00618 0.01115 0.02286 0.02157 72 4PZ -0.01569 -0.00447 -0.00512 0.00767 -0.04696 73 5PX 0.04803 -0.08925 0.11675 -0.10646 0.66192 74 5PY -0.17226 -0.73543 -1.32502 -0.54710 -0.44937 75 5PZ 0.28993 -0.25853 0.16648 0.69942 1.19860 76 6PX 0.00921 -0.21339 0.40786 -0.30563 0.42856 77 6PY -0.13370 -0.21663 0.08844 0.52437 0.29442 78 6PZ 0.05309 0.05642 0.20899 0.27211 0.30437 79 7D 0 -0.00530 0.07978 0.03532 0.15216 0.13951 80 7D+1 0.08593 0.04262 -0.00834 0.08359 0.11512 81 7D-1 -0.15473 -0.00219 -0.00930 -0.02089 0.07398 82 7D+2 0.04632 -0.02151 -0.05615 0.08209 0.02444 83 7D-2 0.04837 -0.17542 -0.26564 -0.10622 -0.09096 84 8D 0 0.01308 -0.14105 -0.09071 -0.44696 -0.33609 85 8D+1 -0.18194 -0.08363 0.00685 -0.20290 -0.32075 86 8D-1 0.30577 -0.01851 0.02284 0.05424 -0.20330 87 8D+2 -0.09439 0.09041 0.13121 -0.26456 -0.04411 88 8D-2 -0.10214 0.40833 0.67900 0.29697 0.20419 89 5 Cu 1S -0.00834 -0.00411 0.05965 -0.19208 0.09166 90 2S -0.01511 -0.00840 0.13164 -0.29224 0.14042 91 3S 0.06582 0.02032 -0.86402 2.14549 -1.01283 92 4PX -0.00787 0.00625 0.00014 0.01648 -0.00911 93 4PY -0.00302 0.00374 0.00618 0.00427 -0.00265 94 4PZ -0.01101 0.00971 -0.00251 -0.01523 0.00491 95 5PX 0.14657 -0.07482 0.16189 -0.57768 0.53502 96 5PY 0.08748 -0.04116 -0.26901 0.77558 -0.19564 97 5PZ 0.23296 -0.11392 -0.01046 0.31351 0.23605 98 6PX 0.00467 0.20462 -0.04301 -0.27682 0.07846 99 6PY 0.01032 0.12724 -0.06985 -0.21771 0.06105 100 6PZ 0.00915 0.30759 0.07561 0.23005 -0.18784 101 7D 0 0.02145 0.05655 -0.04162 0.03084 -0.11911 102 7D+1 0.12611 -0.03662 0.01333 0.09213 0.01222 103 7D-1 -0.19235 0.02466 0.01132 -0.06064 -0.01335 104 7D+2 0.17730 -0.03828 -0.03758 0.00090 0.07306 105 7D-2 -0.10842 -0.01299 -0.07861 0.14947 -0.03857 106 8D 0 -0.05443 -0.12511 0.11034 -0.11951 0.33855 107 8D+1 -0.27056 0.07251 -0.01720 -0.22928 -0.04086 108 8D-1 0.41410 -0.04246 -0.00981 0.16529 0.03272 109 8D+2 -0.37953 0.07374 0.10256 -0.03943 -0.17816 110 8D-2 0.23178 0.03385 0.19280 -0.45920 0.12853 111 6 Cu 1S 0.00060 -0.05621 0.02314 0.04293 0.12929 112 2S 0.03298 -0.15376 -0.02512 0.22737 0.42838 113 3S 0.60947 0.42428 -1.64811 1.24450 1.71016 114 4PX -0.01038 -0.00450 0.00110 -0.03354 -0.00461 115 4PY -0.01818 0.00047 0.01164 -0.02107 -0.04118 116 4PZ -0.00067 -0.00814 -0.00666 -0.00609 -0.00107 117 5PX 0.15207 -0.43390 0.34573 0.12371 0.72723 118 5PY 0.37225 0.45750 -1.17895 0.41870 1.35116 119 5PZ -0.04980 -0.53609 0.53285 0.58923 0.17603 120 6PX -0.03544 0.05067 -0.02137 -0.24424 0.52908 121 6PY 0.11230 0.12250 -0.17954 0.30519 -0.23863 122 6PZ -0.03229 -0.27163 -0.46287 0.36534 0.45354 123 7D 0 -0.06185 0.17002 -0.23397 -0.00986 0.11310 124 7D+1 0.05777 -0.05428 0.01658 -0.06963 -0.11927 125 7D-1 -0.02637 -0.11044 0.08259 -0.01581 -0.20763 126 7D+2 0.15161 0.02521 -0.03166 -0.02340 -0.02760 127 7D-2 -0.13129 0.02385 -0.09913 0.03962 -0.10749 128 8D 0 0.13019 -0.39418 0.58837 0.06773 -0.29086 129 8D+1 -0.11631 0.13464 -0.04315 0.21347 0.30496 130 8D-1 0.06743 0.21602 -0.23117 -0.00867 0.56835 131 8D+2 -0.30484 -0.06087 0.08615 0.02611 0.09077 132 8D-2 0.26603 -0.10402 0.24793 -0.13111 0.29645 133 7 Cu 1S 0.01085 -0.00018 -0.04163 0.02631 -0.00459 134 2S 0.01595 -0.00475 0.15162 0.04619 -0.00143 135 3S -0.26052 -0.06908 3.87451 -1.07425 0.46659 136 4PX 0.00483 -0.00650 -0.04144 -0.00974 -0.00283 137 4PY -0.00170 -0.00509 0.01108 -0.00536 -0.00078 138 4PZ 0.00246 -0.01139 0.02288 0.00217 -0.01078 139 5PX -0.02440 -0.39898 1.28690 -0.18102 0.96963 140 5PY 0.04549 -0.22137 -0.28419 0.40036 0.34371 141 5PZ 0.10511 -0.53518 -0.79624 0.72301 0.95044 142 6PX -0.13455 -0.27449 0.59623 -0.14724 0.07744 143 6PY -0.05516 -0.15603 -0.64162 0.46562 -0.19295 144 6PZ -0.12575 -0.38576 -0.15672 -0.05684 0.05106 145 7D 0 -0.01457 -0.01509 -0.07067 0.05217 0.20083 146 7D+1 0.01111 0.09043 -0.02798 -0.11363 -0.05292 147 7D-1 -0.00245 -0.13213 -0.18061 0.01585 0.04582 148 7D+2 0.04415 0.12719 -0.17314 -0.03715 -0.11356 149 7D-2 -0.01986 -0.05449 0.01982 -0.05074 -0.04979 150 8D 0 0.01780 0.09901 0.17448 -0.12673 -0.56359 151 8D+1 -0.01888 -0.21201 0.05164 0.37743 0.11572 152 8D-1 -0.00222 0.27795 0.42834 -0.01897 -0.13811 153 8D+2 -0.09052 -0.29486 0.42355 0.07915 0.32441 154 8D-2 0.04265 0.08488 -0.03977 0.15041 0.13609 155 8 C 1S 0.00066 -0.00044 0.02627 0.01918 -0.00760 156 2S -0.05873 -0.02195 0.26262 0.43723 -0.22020 157 3S 0.12571 0.05404 -1.28377 -1.37842 0.65788 158 4PX 0.02592 -0.07081 -0.00477 -0.07305 -0.06678 159 4PY 0.01539 -0.04110 -0.28851 -0.22566 0.03279 160 4PZ 0.02155 -0.10338 0.11946 0.04362 -0.15667 161 5PX -0.10162 -0.24412 0.12796 -0.30239 -0.14236 162 5PY -0.04087 -0.13094 -0.44621 -0.24503 -0.05048 163 5PZ -0.13912 -0.33930 0.11008 0.06677 -0.44096 164 9 O 1S 0.00013 0.00029 0.00974 -0.00364 0.00131 165 2S -0.00568 -0.00336 -0.04192 0.09883 -0.03951 166 3S -0.00262 -0.00241 -0.00973 -0.08756 0.02698 167 4PX -0.02334 -0.01758 0.05165 -0.03699 0.01628 168 4PY -0.00794 -0.00876 -0.08873 -0.04427 0.01801 169 4PZ -0.03046 -0.02063 0.00175 0.04723 -0.02098 170 5PX 0.05381 0.09870 -0.17451 0.14454 0.03775 171 5PY 0.03042 0.05342 0.04043 -0.01780 0.06861 172 5PZ 0.06636 0.12846 0.09964 -0.00362 0.15266 156 157 158 159 160 V V V V V EIGENVALUES -- 1.18492 1.21597 1.25541 1.25786 1.27934 1 1 Cu 1S 0.02750 -0.01404 -0.02874 0.15687 0.03491 2 2S 0.06124 -0.04724 -0.08063 0.29627 0.07712 3 3S 0.00970 -0.38611 -0.36044 -0.96438 -0.10080 4 4PX 0.01580 0.00029 -0.00905 -0.00616 0.00893 5 4PY 0.00224 0.00302 0.00050 0.00534 -0.00860 6 4PZ -0.00348 -0.01322 -0.01621 -0.00662 0.00960 7 5PX -0.38077 0.24341 -0.16807 -0.14368 -0.26712 8 5PY 0.03861 -0.11205 0.04341 0.25832 0.19894 9 5PZ -0.04486 0.27794 0.44047 -0.02666 -0.23505 10 6PX 0.14862 -0.14862 0.30577 0.22222 0.21894 11 6PY -0.02612 0.19088 0.06251 0.02064 -0.13384 12 6PZ 0.03542 -0.03767 -0.22433 0.21594 0.15441 13 7D 0 0.06251 0.11717 0.15373 -0.01857 -0.08714 14 7D+1 -0.06440 0.00607 -0.03396 -0.00307 -0.06166 15 7D-1 -0.00315 0.03150 0.07098 0.00878 -0.04323 16 7D+2 -0.06974 0.02989 0.00008 -0.02965 -0.08718 17 7D-2 -0.07424 0.04126 0.02173 -0.02406 -0.05744 18 8D 0 -0.13706 -0.28741 -0.41598 0.07093 0.23891 19 8D+1 0.16533 -0.03983 0.09907 0.02261 0.15577 20 8D-1 -0.00180 -0.08560 -0.18948 -0.02161 0.11874 21 8D+2 0.18736 -0.10359 0.00922 0.12006 0.24241 22 8D-2 0.19766 -0.12097 -0.02619 0.07830 0.16646 23 2 Cu 1S -0.01147 0.08698 0.01880 -0.07480 0.00382 24 2S -0.03922 0.23910 0.03944 -0.16893 0.00356 25 3S -0.15385 0.23155 -0.14959 0.37955 -0.18225 26 4PX 0.00141 -0.00205 0.00128 -0.03412 0.00011 27 4PY -0.00095 0.01654 -0.00992 0.00945 -0.00070 28 4PZ 0.00580 -0.00446 -0.01830 0.01364 0.00516 29 5PX -0.03129 0.17931 0.32467 0.19969 0.05009 30 5PY -0.06289 -0.36974 0.23071 0.03755 0.04201 31 5PZ -0.25685 0.07188 0.51632 0.07654 -0.12292 32 6PX 0.07183 -0.23133 0.13918 -1.00568 0.04172 33 6PY 0.03600 0.09602 -0.28952 0.51733 0.08433 34 6PZ 0.05557 0.11807 -0.40986 0.35335 0.13694 35 7D 0 0.08003 -0.03229 -0.07600 0.04333 0.01852 36 7D+1 0.08028 -0.15321 0.07683 0.12454 -0.10085 37 7D-1 -0.14410 -0.02726 -0.13394 -0.03335 0.09622 38 7D+2 0.10088 0.11100 0.13701 0.02568 -0.10602 39 7D-2 -0.07797 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0.03056 -0.00457 -0.01906 0.08927 60 7D+2 -0.04821 0.05535 -0.10483 -0.08234 0.08081 61 7D-2 -0.01285 0.08074 -0.06067 -0.07631 0.09095 62 8D 0 -0.30732 -0.07126 -0.15400 -0.03514 -0.09055 63 8D+1 0.10156 -0.06689 0.17638 0.07261 -0.13935 64 8D-1 -0.08264 -0.10147 -0.00034 0.07959 -0.23156 65 8D+2 0.11683 -0.13755 0.27128 0.22986 -0.22525 66 8D-2 0.00795 -0.21265 0.13742 0.21683 -0.24879 67 4 Cu 1S -0.05205 0.02538 0.00012 -0.02802 -0.02473 68 2S -0.06837 0.05087 -0.03323 -0.08024 -0.07180 69 3S 1.07307 -0.28569 -0.07133 0.19775 -0.48255 70 4PX -0.01732 0.01839 -0.01965 0.00637 -0.03289 71 4PY 0.00702 -0.00939 -0.01829 -0.02447 0.00682 72 4PZ 0.01161 0.00339 0.00834 -0.01379 -0.00926 73 5PX 0.16400 -0.43293 0.61222 -0.74291 0.82825 74 5PY 0.23413 -0.24127 0.23409 0.59813 0.33908 75 5PZ -0.42570 0.10013 0.00840 0.71839 0.40578 76 6PX -0.21707 0.35024 -0.19820 0.14485 -0.41350 77 6PY -0.10154 0.05967 -0.19243 -0.19236 -0.25580 78 6PZ -0.17777 0.00881 -0.02549 -0.19613 -0.10924 79 7D 0 -0.11576 0.06730 -0.04834 0.19139 -0.00600 80 7D+1 -0.01393 -0.03897 0.22386 -0.10601 0.23983 81 7D-1 0.05759 0.00951 0.15888 0.13159 -0.07828 82 7D+2 0.19526 -0.16822 -0.02341 0.04599 0.08343 83 7D-2 -0.16375 0.13048 0.12854 0.04201 0.00589 84 8D 0 0.28925 -0.18610 0.12625 -0.53900 -0.00556 85 8D+1 0.05107 0.09437 -0.61244 0.30439 -0.65735 86 8D-1 -0.14903 -0.01808 -0.42361 -0.34254 0.19868 87 8D+2 -0.47859 0.42170 0.06452 -0.15138 -0.23824 88 8D-2 0.38227 -0.30723 -0.34194 -0.10869 -0.04191 89 5 Cu 1S 0.01680 -0.07057 -0.02682 0.10522 0.00209 90 2S 0.02364 -0.11514 -0.11060 0.38178 0.00473 91 3S -0.17479 0.22533 -0.63065 1.84067 -0.01557 92 4PX -0.01043 -0.00253 -0.00862 0.04600 0.01566 93 4PY -0.00547 -0.00376 0.00510 -0.00388 0.01030 94 4PZ -0.01207 0.00096 0.01737 -0.02636 0.02213 95 5PX 0.05366 0.01814 0.25162 -1.16691 -0.26583 96 5PY -0.04139 -0.07823 -0.02671 -0.17128 -0.18860 97 5PZ -0.02185 0.04295 -0.44735 0.80436 -0.36986 98 6PX -0.00643 -0.11164 0.06238 0.05070 0.19063 99 6PY -0.01542 0.14679 -0.12576 0.50099 0.14149 100 6PZ -0.07018 0.00514 0.16286 -0.21385 0.23570 101 7D 0 -0.06950 -0.00531 0.10735 -0.03845 0.17754 102 7D+1 0.02804 0.01604 -0.09264 0.19090 -0.09353 103 7D-1 -0.02639 0.02468 0.02110 -0.05438 0.07941 104 7D+2 0.04811 0.02838 0.03921 -0.24945 -0.13912 105 7D-2 0.01038 -0.01594 -0.01946 -0.07206 -0.05862 106 8D 0 0.14694 0.01608 -0.27352 0.12318 -0.45836 107 8D+1 -0.06299 -0.03148 0.24214 -0.50611 0.24034 108 8D-1 0.06509 -0.05157 -0.05700 0.13473 -0.20232 109 8D+2 -0.10846 -0.06505 -0.10844 0.66601 0.35909 110 8D-2 -0.00604 0.03936 0.03410 0.22035 0.15367 111 6 Cu 1S 0.05011 0.03952 0.01146 -0.02261 0.01829 112 2S 0.06169 0.09030 0.06272 -0.04766 0.06187 113 3S -1.01740 -0.31370 -0.02629 0.18000 0.67263 114 4PX 0.02122 0.01004 -0.00570 0.02168 0.01038 115 4PY -0.00291 -0.01614 0.01908 -0.00312 -0.02307 116 4PZ -0.00654 -0.01402 -0.02417 -0.00538 -0.02731 117 5PX -0.28247 -0.17216 0.52882 -0.97690 0.09272 118 5PY -0.27546 -0.06464 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-0.21810 -0.49562 4 4PX 0.00234 -0.01832 -0.00347 -0.01716 -0.00209 5 4PY -0.01762 -0.00409 -0.00872 0.00318 0.00677 6 4PZ -0.00249 0.02118 -0.00197 -0.00605 0.00697 7 5PX 0.13270 0.39465 -0.61087 0.29542 0.02214 8 5PY -0.11187 0.01278 0.44257 -0.11949 -0.89236 9 5PZ 0.71213 -0.19520 0.22877 0.23310 -0.27638 10 6PX -0.03044 -0.19862 0.71518 -0.24254 0.02292 11 6PY 0.37253 0.05405 -0.19013 0.25541 0.49161 12 6PZ -0.51905 0.16524 -0.09832 -0.13294 -0.16034 13 7D 0 0.13540 -0.18225 0.03022 0.04526 0.05331 14 7D+1 0.00471 0.06416 -0.06760 0.04024 -0.00019 15 7D-1 0.07530 -0.07322 0.03231 0.02232 -0.05916 16 7D+2 0.02250 0.04008 -0.14190 0.10749 0.07558 17 7D-2 0.02295 0.10669 -0.09288 0.09614 0.01457 18 8D 0 -0.42069 0.47729 -0.10418 -0.13879 -0.19582 19 8D+1 -0.01018 -0.18374 0.21527 -0.11190 0.00608 20 8D-1 -0.21696 0.18072 -0.09061 -0.06610 0.19414 21 8D+2 -0.11347 -0.12077 0.44925 -0.31460 -0.25487 22 8D-2 -0.08051 -0.28628 0.29748 -0.26640 -0.04274 23 2 Cu 1S -0.00575 -0.04230 -0.00169 -0.01653 -0.36842 24 2S -0.01050 -0.05021 -0.00540 -0.04852 -0.92339 25 3S 0.11410 1.77000 -0.05051 -0.33575 -1.32866 26 4PX -0.03116 0.01154 -0.01512 0.01298 -0.00411 27 4PY -0.01724 0.02659 -0.01192 -0.02827 -0.04982 28 4PZ -0.04586 -0.01532 -0.02241 0.00485 0.02288 29 5PX 0.93752 -0.63549 0.60887 -0.35059 -0.64723 30 5PY 0.54625 -0.74353 0.42902 0.87976 1.53873 31 5PZ 1.44454 0.66467 0.85693 -0.20427 -0.18400 32 6PX -0.73931 0.12274 -0.34777 0.41403 0.82010 33 6PY -0.42679 -0.05640 -0.26255 -0.45832 -0.36076 34 6PZ -1.04101 0.03016 -0.55777 -0.04112 -0.40185 35 7D 0 -0.28255 0.05699 -0.18884 0.00463 -0.07015 36 7D+1 0.08700 0.19087 0.02448 0.11552 -0.00785 37 7D-1 0.03306 0.21236 0.03882 -0.17675 0.01486 38 7D+2 0.09259 0.03741 0.01342 -0.23708 -0.03938 39 7D-2 0.13946 -0.08340 0.11625 0.10123 -0.11736 40 8D 0 0.78741 -0.14184 0.54701 -0.02830 0.25353 41 8D+1 -0.23766 -0.53343 -0.07274 -0.35658 0.03454 42 8D-1 -0.09866 -0.59601 -0.11276 0.50776 -0.06584 43 8D+2 -0.25161 -0.09422 -0.04093 0.68802 0.12634 44 8D-2 -0.38924 0.25814 -0.33837 -0.31065 0.43330 45 3 Cu 1S 0.05049 0.02706 0.00786 -0.03318 0.68607 46 2S 0.15506 0.04169 0.06325 -0.08590 1.39688 47 3S 0.29814 -0.25790 0.50371 -0.25435 -0.39577 48 4PX -0.01154 -0.02293 -0.00228 -0.00360 -0.00935 49 4PY 0.01285 -0.00590 0.00601 0.01085 0.00283 50 4PZ -0.00604 0.01343 -0.00748 0.01429 -0.00361 51 5PX 0.52903 0.30907 0.59046 -0.07403 0.55998 52 5PY 0.49941 -0.17283 -0.47008 -0.27283 -0.56852 53 5PZ 0.15970 -0.34198 -0.21996 -0.20688 0.50079 54 6PX -0.33115 -0.23430 -0.44978 -0.04101 -0.02720 55 6PY -0.56419 0.15162 0.37153 0.31851 0.45013 56 6PZ 0.06169 0.14733 0.46860 0.05482 -0.23348 57 7D 0 0.03896 0.19175 0.14646 0.09403 0.00507 58 7D+1 -0.08042 -0.06066 -0.05506 0.00057 -0.05228 59 7D-1 -0.04413 -0.00698 0.08729 0.05351 0.05191 60 7D+2 -0.12395 -0.10491 -0.00654 0.05275 0.00128 61 7D-2 -0.08252 -0.01286 0.06573 0.07520 0.08301 62 8D 0 -0.09483 -0.52813 -0.47277 -0.25539 -0.00454 63 8D+1 0.21109 0.15408 0.17210 -0.00096 0.17199 64 8D-1 0.15691 -0.00545 -0.27240 -0.16019 -0.17833 65 8D+2 0.38143 0.26070 0.02040 -0.15876 -0.01615 66 8D-2 0.27131 0.02274 -0.19524 -0.21747 -0.28471 67 4 Cu 1S 0.04390 0.03185 -0.00736 0.03436 -0.07864 68 2S 0.07276 0.05453 -0.03890 0.09539 -0.22847 69 3S -0.43488 -0.88069 -0.55612 0.83832 0.44899 70 4PX -0.01190 -0.00622 0.01218 0.00255 -0.00662 71 4PY 0.03277 -0.00159 -0.00311 -0.01040 0.03860 72 4PZ 0.02166 -0.00307 -0.02184 0.02438 -0.00227 73 5PX 0.07309 -0.11133 -0.23959 -0.10226 -0.11006 74 5PY -1.15968 -0.42615 0.56235 0.23915 -0.81338 75 5PZ -0.26779 0.45318 1.00310 -0.73370 -0.22261 76 6PX 0.00803 0.10600 0.43632 -0.06192 -0.25712 77 6PY 1.08367 0.02955 -0.50862 0.17041 0.52699 78 6PZ 0.68443 0.08950 -0.55868 0.21061 0.61823 79 7D 0 -0.09438 0.05462 0.21630 -0.14612 -0.05842 80 7D+1 0.00545 0.06675 -0.04784 -0.02135 -0.02063 81 7D-1 -0.15875 -0.08516 -0.05789 0.16260 0.04527 82 7D+2 -0.10808 -0.04230 0.06469 -0.05938 -0.08390 83 7D-2 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7D-1 0.02102 -0.01602 -0.01093 0.01024 -0.05122 104 7D+2 -0.06388 0.04120 0.05355 -0.04500 0.00981 105 7D-2 -0.03979 0.07782 0.04413 -0.08011 0.16653 106 8D 0 -0.31293 -0.12024 0.36564 0.09706 -0.30023 107 8D+1 0.12859 0.13471 -0.12016 -0.01899 -0.05101 108 8D-1 -0.06803 0.03554 0.02662 -0.02024 0.17071 109 8D+2 0.18303 -0.11365 -0.15644 0.10404 -0.04765 110 8D-2 0.10664 -0.19908 -0.13852 0.19888 -0.57088 111 6 Cu 1S -0.03939 0.04254 0.01159 0.03310 -0.07900 112 2S -0.06341 0.08233 0.05049 0.09167 -0.23160 113 3S 0.35525 -0.77507 0.64999 0.79973 0.38122 114 4PX 0.03543 -0.00308 -0.02615 -0.01350 -0.01355 115 4PY -0.01981 0.00027 -0.00688 -0.02109 0.03425 116 4PZ 0.01212 0.00015 0.00374 -0.00283 -0.01407 117 5PX -0.73455 -0.11186 1.21450 0.37389 0.39622 118 5PY 0.76099 -0.53449 0.05169 0.59744 -0.49944 119 5PZ -0.53453 0.47270 0.29353 0.11160 0.56180 120 6PX 0.94909 -0.17693 -0.85436 -0.17624 -0.80147 121 6PY -0.50311 0.00266 0.27067 0.02822 0.16158 122 6PZ 0.67416 -0.28119 -0.01397 -0.09045 -0.17563 123 7D 0 0.10478 -0.04040 0.09976 0.10581 -0.03087 124 7D+1 0.05740 0.01888 0.03097 0.05441 0.03424 125 7D-1 0.04780 -0.05028 -0.05833 -0.09434 -0.05746 126 7D+2 0.19382 -0.07902 -0.08028 0.06893 -0.00610 127 7D-2 0.07263 0.06273 -0.21846 -0.14164 -0.09159 128 8D 0 -0.30339 0.13767 -0.26459 -0.29326 0.10420 129 8D+1 -0.16803 -0.04429 -0.08053 -0.16980 -0.12346 130 8D-1 -0.15021 0.13505 0.17610 0.25603 0.18912 131 8D+2 -0.54615 0.23325 0.21924 -0.20245 -0.00544 132 8D-2 -0.18097 -0.19376 0.65036 0.40949 0.31496 133 7 Cu 1S -0.00293 -0.04559 -0.00176 -0.05458 0.12733 134 2S -0.00624 -0.06454 -0.00397 -0.14605 0.20366 135 3S -0.00120 0.14267 0.01371 -0.23824 -0.48092 136 4PX 0.00236 0.01152 0.02355 0.01358 0.01521 137 4PY -0.00005 -0.01489 0.01521 0.00142 -0.01211 138 4PZ 0.00176 -0.00041 0.03426 -0.01202 -0.00474 139 5PX 0.16859 -0.47450 -0.64307 -0.44614 -0.19645 140 5PY 0.15790 0.20969 -0.40661 0.28240 -0.09694 141 5PZ 0.30513 0.17131 -0.95143 0.26191 0.16009 142 6PX -0.01486 0.29534 0.91759 0.14591 -0.18844 143 6PY -0.04501 -0.26007 0.57499 -0.07849 0.32378 144 6PZ -0.03527 0.00153 1.33264 -0.16801 0.01686 145 7D 0 0.02335 -0.11914 -0.18099 -0.04224 0.04096 146 7D+1 -0.05132 -0.21139 0.06919 -0.18563 0.07140 147 7D-1 0.04798 -0.03931 -0.02469 -0.04399 0.03961 148 7D+2 -0.05185 0.03795 0.09053 0.05809 0.01272 149 7D-2 -0.00362 -0.11483 0.07661 -0.04062 0.03435 150 8D 0 -0.06242 0.33997 0.52402 0.13355 -0.13436 151 8D+1 0.14296 0.63208 -0.19394 0.54811 -0.21016 152 8D-1 -0.13073 0.12657 0.06045 0.13278 -0.10810 153 8D+2 0.14190 -0.11893 -0.25208 -0.16280 -0.04153 154 8D-2 0.01060 0.31328 -0.22549 0.13202 -0.12904 155 8 C 1S 0.00016 -0.00098 -0.00174 -0.02796 0.00141 156 2S 0.00926 0.11693 0.01111 0.26458 0.18528 157 3S -0.03609 -0.50412 -0.00922 -0.30579 -0.47821 158 4PX -0.00230 -0.00747 -0.08324 0.06815 0.03367 159 4PY -0.00311 0.01484 -0.03844 0.26347 -0.03235 160 4PZ -0.00500 -0.01003 -0.13193 -0.14735 -0.01182 161 5PX -0.07707 0.00238 0.02040 0.00785 -0.07515 162 5PY -0.05893 -0.17529 0.00915 -0.07991 -0.08251 163 5PZ -0.10063 0.08063 0.03000 0.02461 0.09226 164 9 O 1S 0.00052 0.00958 0.00015 0.00088 -0.00477 165 2S -0.00633 -0.12239 -0.00418 -0.06326 0.11961 166 3S 0.00806 0.16560 0.00941 0.18970 -0.16294 167 4PX 0.00200 0.00371 0.00569 0.00123 0.00845 168 4PY 0.00163 -0.01278 0.00381 0.03102 0.02200 169 4PZ 0.00475 0.00110 0.00806 -0.01447 -0.01492 170 5PX -0.01947 -0.00450 0.02038 -0.00612 -0.03681 171 5PY -0.01189 0.05718 0.01976 0.11053 -0.12153 172 5PZ -0.03360 -0.00715 0.02720 -0.04169 0.07522 166 167 168 169 170 V V V V V EIGENVALUES -- 1.76005 1.94004 1.97117 2.13774 2.75292 1 1 Cu 1S 0.02830 -0.26526 -0.96503 0.51606 -0.43167 2 2S 0.03362 -0.57609 -1.94409 0.98627 -0.76821 3 3S -0.13602 -0.53763 1.40957 -2.08839 -1.26349 4 4PX 0.00227 -0.00892 0.00112 0.00815 0.00744 5 4PY -0.00254 -0.01074 -0.00969 -0.00577 0.01367 6 4PZ -0.00002 -0.01299 -0.00396 -0.00887 0.00940 7 5PX 0.08858 0.34663 0.50244 -0.07882 0.09404 8 5PY 0.00703 0.72626 1.07394 -0.33839 0.27270 9 5PZ 0.02267 0.29108 0.53979 0.03491 0.29761 10 6PX 0.17352 0.01015 -0.23650 0.35730 -0.32603 11 6PY 0.02370 -0.20773 -0.31881 0.05548 0.75755 12 6PZ 0.07083 0.13633 0.13154 0.37639 -0.10871 13 7D 0 -0.01676 -0.06415 -0.04150 -0.01942 -0.02106 14 7D+1 -0.00407 0.06767 0.03098 -0.02167 -0.01034 15 7D-1 0.00471 0.02981 0.06802 -0.00209 -0.01513 16 7D+2 -0.03719 0.01785 -0.04996 0.00681 -0.04603 17 7D-2 -0.01213 0.05917 0.02495 -0.01564 -0.02395 18 8D 0 0.05191 0.22076 0.16243 0.06181 0.06980 19 8D+1 0.00741 -0.23192 -0.11928 0.07610 0.03085 20 8D-1 -0.01489 -0.10449 -0.24568 0.01406 0.03978 21 8D+2 0.11912 -0.04425 0.17338 -0.03133 0.17404 22 8D-2 0.03577 -0.19406 -0.10241 0.04713 0.07840 23 2 Cu 1S -0.31526 -0.76658 -0.00717 -0.51272 -1.25124 24 2S -0.69879 -1.60938 -0.01551 -0.89947 -2.26852 25 3S -0.09953 -0.09585 -0.00423 3.84304 4.83231 26 4PX -0.00280 -0.02545 -0.00798 -0.02335 0.03884 27 4PY -0.01424 -0.00130 -0.00433 0.05084 0.01597 28 4PZ 0.00824 0.01817 -0.01055 -0.00441 -0.03386 29 5PX 0.03346 0.65080 0.28583 0.66812 -0.41635 30 5PY 0.49821 0.95574 0.18457 -1.07886 0.27999 31 5PZ -0.23237 -0.87821 0.41353 -0.03828 0.16236 32 6PX 0.00002 -1.08160 -0.01635 -1.82400 1.31070 33 6PY -0.19750 0.67921 0.03823 0.38389 -2.37688 34 6PZ 0.10377 0.46873 0.04182 1.08714 0.04997 35 7D 0 -0.01592 -0.00756 -0.01606 0.05805 -0.03185 36 7D+1 -0.01345 -0.09085 0.02501 -0.00608 -0.00692 37 7D-1 -0.02540 -0.03594 -0.03284 -0.00668 -0.02733 38 7D+2 -0.02398 0.03188 0.03538 0.04316 -0.04201 39 7D-2 -0.00864 0.01516 -0.00644 0.09270 -0.02977 40 8D 0 0.06705 0.04353 0.05697 -0.20367 0.12779 41 8D+1 0.06701 0.33765 -0.09163 0.03155 0.03859 42 8D-1 0.08179 0.13401 0.12252 0.02806 0.10666 43 8D+2 0.07156 -0.10631 -0.12988 -0.15441 0.15842 44 8D-2 0.05135 -0.03190 0.02632 -0.32883 0.12207 45 3 Cu 1S 0.02760 -0.28645 0.98220 0.50488 -0.38400 46 2S 0.03332 -0.62119 1.97519 0.96054 -0.68200 47 3S -0.09939 -0.53519 -1.47485 -2.16812 -1.41042 48 4PX 0.00161 0.01105 -0.00651 0.01399 -0.00815 49 4PY -0.00261 0.00069 0.00587 -0.00349 0.00275 50 4PZ -0.00087 0.01617 -0.00431 -0.00113 -0.01390 51 5PX 0.02126 -0.35974 0.59393 0.00799 -0.29579 52 5PY -0.03992 0.30191 -0.39351 -0.24031 0.01284 53 5PZ -0.06772 -0.77208 1.08219 0.20354 -0.27504 54 6PX 0.01527 -0.03434 0.10841 -0.16512 -0.31903 55 6PY -0.08128 -0.22553 0.22374 -0.26768 0.77749 56 6PZ -0.18126 0.07641 -0.34548 -0.42225 -0.07134 57 7D 0 -0.01645 0.10676 -0.03836 -0.00918 -0.03245 58 7D+1 0.01370 0.02995 -0.06796 -0.02237 0.00352 59 7D-1 -0.02490 0.00752 0.03532 -0.00396 -0.03212 60 7D+2 -0.01270 -0.02714 -0.00355 0.00491 -0.02857 61 7D-2 -0.02434 -0.02803 0.05540 -0.02348 -0.02506 62 8D 0 0.05004 -0.35576 0.15930 0.02776 0.11215 63 8D+1 -0.04796 -0.11255 0.24277 0.08319 -0.03009 64 8D-1 0.07834 -0.01854 -0.12681 0.01168 0.11898 65 8D+2 0.04275 0.09753 0.00806 -0.01810 0.09503 66 8D-2 0.07466 0.10343 -0.20194 0.07000 0.08864 67 4 Cu 1S 0.22559 -0.01668 0.43121 0.13131 0.46059 68 2S 0.51365 -0.00094 0.86915 0.27546 0.82678 69 3S -0.91612 1.40552 -0.58665 -0.57929 -1.48153 70 4PX -0.00250 0.00701 0.00063 -0.01942 -0.01140 71 4PY -0.00197 -0.00546 -0.02761 -0.01366 -0.06618 72 4PZ 0.00160 0.00382 0.00723 0.03642 0.00179 73 5PX -0.08487 -0.09925 -0.02265 -0.10276 -0.15946 74 5PY -0.33445 1.14877 0.66129 -1.27030 0.18950 75 5PZ 0.03459 -0.19460 0.15463 -0.34445 -0.08685 76 6PX -0.05926 -0.03974 -0.24923 -0.03836 0.29481 77 6PY -0.21178 -0.14901 -0.65636 0.35223 0.57106 78 6PZ 0.09336 -0.36650 0.17468 0.23813 0.63426 79 7D 0 0.02155 -0.01552 0.03172 -0.02609 -0.00035 80 7D+1 0.00508 -0.01198 0.00552 0.01942 -0.00834 81 7D-1 0.02905 0.03572 0.00424 -0.02556 0.00040 82 7D+2 0.05846 0.04391 0.10240 -0.00495 0.00700 83 7D-2 -0.02164 0.05130 0.02119 -0.02335 0.00551 84 8D 0 -0.10506 0.07034 -0.12911 0.03297 -0.02204 85 8D+1 -0.00898 0.04511 -0.02953 -0.06244 0.03575 86 8D-1 -0.10307 -0.13318 -0.01452 0.11707 0.01948 87 8D+2 -0.25150 -0.15365 -0.37714 -0.02849 -0.05393 88 8D-2 0.11691 -0.19534 -0.06931 0.14899 0.02533 89 5 Cu 1S 0.03116 -0.01887 -0.00968 -1.36858 0.37254 90 2S 0.10439 0.02609 -0.01652 -2.55764 0.74103 91 3S 0.87647 0.71961 0.07802 2.68313 -2.18588 92 4PX 0.01307 0.01813 0.00534 0.03240 -0.00424 93 4PY 0.00307 -0.01115 0.00207 -0.00795 0.00746 94 4PZ -0.01031 -0.00812 0.00604 -0.01904 -0.00004 95 5PX -0.36723 -0.47136 -0.08508 0.54560 -0.15361 96 5PY 0.30183 0.21093 -0.02755 -0.49844 0.03519 97 5PZ 0.12438 0.23813 -0.09023 -0.16523 0.09152 98 6PX -0.14307 0.29300 0.23222 -0.17598 0.02155 99 6PY 0.05478 0.27003 0.14798 0.29735 -0.84313 100 6PZ 0.07099 -0.33757 0.33673 0.00673 0.37703 101 7D 0 0.02584 0.03384 0.00865 -0.01220 0.03490 102 7D+1 0.01353 0.03552 -0.01478 -0.01911 0.01252 103 7D-1 -0.00909 -0.00302 0.01990 0.01010 0.00849 104 7D+2 0.00268 0.00011 -0.02127 0.01364 0.02581 105 7D-2 0.04491 0.05374 0.00668 -0.02466 0.04892 106 8D 0 -0.08806 -0.10758 -0.02059 0.06899 -0.13628 107 8D+1 -0.03475 -0.12116 0.04496 0.09189 -0.04820 108 8D-1 0.04600 0.00900 -0.06305 -0.03435 -0.02884 109 8D+2 -0.00487 0.00565 0.06478 -0.04419 -0.09759 110 8D-2 -0.16356 -0.16997 -0.02411 0.12568 -0.19348 111 6 Cu 1S 0.21651 -0.00534 -0.44760 0.14796 0.49410 112 2S 0.49495 0.01674 -0.90064 0.30970 0.89062 113 3S -0.90670 1.27841 0.65616 -0.53964 -1.52281 114 4PX -0.00133 0.00171 -0.00473 -0.03404 0.01649 115 4PY -0.00203 -0.00752 0.02655 -0.02284 -0.04785 116 4PZ 0.00303 -0.00256 -0.01313 0.01510 0.04170 117 5PX 0.04795 -0.30456 0.35230 0.68223 -0.03414 118 5PY -0.25534 0.98805 -0.45118 -0.77080 0.20160 119 5PZ 0.23415 -0.50683 0.37522 0.81392 0.12961 120 6PX -0.01978 0.29068 0.01568 -0.34776 -0.58909 121 6PY -0.19878 0.08816 0.53391 0.17283 0.04337 122 6PZ 0.15466 0.18215 -0.50027 -0.20742 -0.77586 123 7D 0 0.00269 0.06351 -0.04064 -0.00659 0.00071 124 7D+1 -0.00799 -0.01370 0.03819 -0.00894 -0.00841 125 7D-1 0.05874 0.00730 -0.07101 0.01162 -0.00185 126 7D+2 0.03798 0.04173 -0.04340 -0.04186 0.00802 127 7D-2 0.00116 0.00050 -0.04395 -0.01556 0.00141 128 8D 0 0.01897 -0.24167 0.14073 0.08750 0.03706 129 8D+1 0.05220 0.04912 -0.13317 0.06092 0.05688 130 8D-1 -0.26006 -0.01434 0.27308 -0.11065 -0.03573 131 8D+2 -0.15775 -0.15069 0.15666 0.13666 -0.02887 132 8D-2 -0.01100 0.00589 0.16776 0.02283 -0.01443 133 7 Cu 1S -0.10915 1.20993 0.02275 -0.06194 -1.01108 134 2S -0.18541 2.41935 0.04378 -0.09859 -1.73760 135 3S 1.54169 -2.28576 -0.07672 0.02580 4.62117 136 4PX -0.01381 -0.00451 -0.02119 -0.00130 -0.05468 137 4PY 0.01128 -0.00748 -0.01360 0.00828 0.02491 138 4PZ 0.00423 0.00733 -0.03164 -0.00278 0.02509 139 5PX 0.38688 0.86233 0.81926 0.08632 0.49486 140 5PY -0.08746 0.45736 0.51059 -0.06525 -0.23996 141 5PZ -0.21265 -0.82692 1.19449 -0.04901 -0.21035 142 6PX 0.13797 -0.69332 -0.70211 0.10089 0.99083 143 6PY 0.07259 0.00370 -0.41211 0.04169 -0.62989 144 6PZ -0.13333 0.48860 -0.99340 -0.10173 -0.43572 145 7D 0 0.00669 -0.06028 0.12710 0.02035 0.00123 146 7D+1 0.03693 0.04976 -0.03818 0.04543 0.01241 147 7D-1 -0.01091 -0.02998 -0.00155 0.01175 -0.00409 148 7D+2 -0.03427 -0.10451 -0.04852 -0.00809 -0.01476 149 7D-2 0.01415 -0.07180 -0.05909 0.02179 0.00217 150 8D 0 -0.01423 0.22337 -0.44560 -0.06544 -0.00244 151 8D+1 -0.12208 -0.16605 0.13130 -0.16919 -0.04073 152 8D-1 0.04023 0.11435 0.01002 -0.04685 0.01155 153 8D+2 0.12196 0.37771 0.16634 0.03462 0.04909 154 8D-2 -0.03719 0.26296 0.20955 -0.06279 -0.00267 155 8 C 1S -0.00469 -0.00729 0.00000 0.01715 0.00338 156 2S 0.14855 -0.22069 0.00579 0.75389 0.28342 157 3S -2.93355 1.03743 -0.01353 -2.16217 0.37170 158 4PX 0.03163 0.00873 0.00153 0.02783 -0.06566 159 4PY 0.34470 0.00962 -0.00050 -0.01117 0.03673 160 4PZ -0.16400 -0.00855 0.00404 -0.01614 0.02669 161 5PX -0.04138 -0.02368 -0.28499 -0.55832 0.20843 162 5PY 0.75516 0.22492 -0.17122 -0.91696 -1.81111 163 5PZ -0.28177 -0.06449 -0.41546 0.79940 0.68109 164 9 O 1S 0.07920 -0.00758 -0.00006 -0.00425 -0.01289 165 2S -1.91605 0.15176 0.00311 0.23040 0.73956 166 3S 3.69342 -0.30727 -0.00497 -0.45118 -1.89115 167 4PX -0.01321 -0.02674 -0.05517 -0.05713 0.02649 168 4PY -0.01312 0.01994 -0.03337 -0.00995 -0.03846 169 4PZ 0.01253 0.01311 -0.08054 0.04643 0.00535 170 5PX 0.15740 0.07228 0.21208 0.21545 -0.15537 171 5PY 1.00938 -0.11130 0.12503 -0.03231 -0.19231 172 5PZ -0.51812 -0.01551 0.31124 -0.14927 0.15154 171 172 V V EIGENVALUES -- 3.37553 6.48806 1 1 Cu 1S -0.66280 -0.25937 2 2S -1.13357 -0.35750 3 3S 1.58672 -2.36032 4 4PX 0.00920 0.00954 5 4PY 0.03278 0.01409 6 4PZ 0.01598 0.00299 7 5PX -0.30649 -0.29702 8 5PY 0.20711 0.14111 9 5PZ -0.09397 0.37195 10 6PX 0.34648 0.56267 11 6PY -0.05533 0.31238 12 6PZ 0.34506 0.88507 13 7D 0 0.00686 0.01465 14 7D+1 -0.00154 -0.00483 15 7D-1 -0.00690 -0.00871 16 7D+2 0.03195 0.03147 17 7D-2 -0.01453 -0.00995 18 8D 0 -0.02046 -0.06804 19 8D+1 0.00672 0.02250 20 8D-1 0.01819 0.02999 21 8D+2 -0.10621 -0.13380 22 8D-2 0.06459 0.04808 23 2 Cu 1S 0.03162 -0.99667 24 2S 0.05425 -1.51552 25 3S -0.20475 8.02256 26 4PX -0.01988 0.03282 27 4PY -0.01319 0.06548 28 4PZ -0.02692 -0.04962 29 5PX -0.09030 -0.46823 30 5PY -0.02836 -1.26314 31 5PZ -0.12846 0.83816 32 6PX -0.24786 -1.37838 33 6PY -0.07795 -0.41211 34 6PZ -0.33896 1.05120 35 7D 0 -0.02417 0.00691 36 7D+1 0.00521 0.01280 37 7D-1 0.00494 0.02024 38 7D+2 0.00578 0.01306 39 7D-2 0.01249 -0.00256 40 8D 0 0.07260 -0.03762 41 8D+1 -0.02183 -0.06641 42 8D-1 -0.00710 -0.09219 43 8D+2 -0.02491 -0.05770 44 8D-2 -0.03287 0.00292 45 3 Cu 1S 0.68516 -0.26346 46 2S 1.17291 -0.36690 47 3S -1.44632 -2.42330 48 4PX 0.02046 -0.00287 49 4PY -0.01420 0.00601 50 4PZ 0.02878 -0.01546 51 5PX 0.15373 -0.49838 52 5PY -0.33279 0.03120 53 5PZ -0.14191 0.06549 54 6PX 0.14747 -0.62541 55 6PY 0.31781 -0.40793 56 6PZ 0.34116 -0.79188 57 7D 0 0.00525 -0.00526 58 7D+1 0.02017 -0.01965 59 7D-1 -0.02776 0.02590 60 7D+2 -0.00482 0.00995 61 7D-2 -0.00378 0.01294 62 8D 0 -0.02813 0.02778 63 8D+1 -0.06646 0.07937 64 8D-1 0.09786 -0.11326 65 8D+2 0.01696 -0.04944 66 8D-2 0.00026 -0.05286 67 4 Cu 1S -1.34577 -1.95919 68 2S -2.41723 -3.22582 69 3S 1.77644 3.86168 70 4PX 0.00373 0.05213 71 4PY -0.02558 0.03177 72 4PZ 0.00420 0.05312 73 5PX 0.91499 0.42799 74 5PY 2.33620 0.74824 75 5PZ 0.01185 0.12189 76 6PX -0.84563 -0.58474 77 6PY -1.10684 -0.60732 78 6PZ -0.66644 -1.48808 79 7D 0 -0.01808 -0.00914 80 7D+1 0.01061 0.00962 81 7D-1 -0.01673 0.00952 82 7D+2 -0.02170 -0.00609 83 7D-2 0.06533 0.01362 84 8D 0 0.10629 0.07741 85 8D+1 -0.03952 -0.06813 86 8D-1 0.07614 -0.05744 87 8D+2 0.14097 0.07583 88 8D-2 -0.29847 -0.12110 89 5 Cu 1S 0.00414 -0.25861 90 2S 0.00766 -0.46254 91 3S 0.11057 -5.08477 92 4PX 0.00550 -0.01299 93 4PY 0.00297 -0.00453 94 4PZ 0.00734 0.01081 95 5PX -0.13535 0.90921 96 5PY -0.05132 -0.38423 97 5PZ -0.15837 -0.45815 98 6PX 0.23919 1.09409 99 6PY 0.17885 0.23924 100 6PZ 0.36414 -0.83442 101 7D 0 -0.02402 0.00150 102 7D+1 -0.00592 -0.00314 103 7D-1 0.02018 -0.00581 104 7D+2 -0.00879 -0.00066 105 7D-2 0.01977 0.00658 106 8D 0 0.08888 0.00012 107 8D+1 0.02567 0.01571 108 8D-1 -0.08078 0.01586 109 8D+2 0.03806 -0.00137 110 8D-2 -0.07650 -0.01223 111 6 Cu 1S 1.34256 -1.92857 112 2S 2.41078 -3.17224 113 3S -1.80590 3.97700 114 4PX -0.00698 -0.03372 115 4PY 0.02629 -0.02165 116 4PZ -0.01127 -0.07011 117 5PX 0.43502 -0.16894 118 5PY -1.50101 0.37838 119 5PZ 1.96771 -0.72419 120 6PX -0.55606 1.21574 121 6PY 0.20526 0.51003 122 6PZ -1.38892 1.09215 123 7D 0 -0.04772 0.01615 124 7D+1 -0.00838 0.01221 125 7D-1 0.04427 -0.00588 126 7D+2 0.02191 -0.00134 127 7D-2 -0.02202 -0.00471 128 8D 0 0.20901 -0.12434 129 8D+1 0.04807 -0.09625 130 8D-1 -0.23950 0.08005 131 8D+2 -0.11618 0.02780 132 8D-2 0.07819 0.03124 133 7 Cu 1S 0.02192 -0.75445 134 2S 0.03492 -1.29822 135 3S -0.09015 -1.36948 136 4PX -0.01108 -0.01887 137 4PY -0.00864 -0.01566 138 4PZ -0.01965 0.01981 139 5PX -0.00171 -0.57343 140 5PY 0.01664 0.48750 141 5PZ 0.03163 0.16679 142 6PX -0.29662 -0.21415 143 6PY -0.17086 0.49954 144 6PZ -0.38886 -0.04223 145 7D 0 0.00698 -0.00935 146 7D+1 -0.00329 -0.00529 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0.00026 -0.00044 41 8D+1 0.00020 -0.00002 -0.00020 -0.00250 0.00014 42 8D-1 0.00000 0.00010 0.00023 -0.00029 -0.00005 43 8D+2 -0.00022 -0.00022 -0.00025 0.00187 0.00022 44 8D-2 -0.00018 -0.00067 0.00001 0.00074 0.00020 45 3 Cu 1S 0.00157 -0.00078 0.00150 -0.00136 0.00154 46 2S 0.00197 -0.00029 0.00079 -0.00124 0.00043 47 3S 0.01080 -0.00015 0.00599 -0.00484 0.00111 48 4PX -0.00645 0.00986 -0.02162 0.01372 -0.02174 49 4PY -0.00050 0.00318 -0.00371 0.00057 -0.00250 50 4PZ -0.00615 0.00709 -0.01074 0.03106 -0.08104 51 5PX 0.00403 0.00039 0.00280 0.00055 -0.00331 52 5PY 0.00075 -0.00246 0.00102 -0.00160 0.00069 53 5PZ 0.00266 0.00001 -0.00115 -0.00223 -0.00099 54 6PX 0.00150 0.00036 -0.00593 0.00067 0.00958 55 6PY -0.00115 0.00643 -0.00480 0.00052 -0.00149 56 6PZ 0.00011 -0.00009 0.00832 -0.00103 -0.00324 57 7D 0 -0.00002 0.00001 -0.00004 -0.00023 0.00064 58 7D+1 0.00000 -0.00013 0.00035 -0.00009 0.00034 59 7D-1 0.00002 0.00001 0.00006 -0.00002 0.00005 60 7D+2 0.00006 -0.00019 0.00023 -0.00005 0.00004 61 7D-2 0.00006 0.00002 0.00008 0.00001 0.00000 62 8D 0 0.00025 -0.00022 0.00005 0.00115 -0.00291 63 8D+1 0.00042 0.00047 -0.00161 -0.00019 -0.00133 64 8D-1 -0.00015 -0.00025 -0.00036 0.00022 -0.00060 65 8D+2 -0.00022 0.00101 -0.00091 0.00009 -0.00012 66 8D-2 -0.00052 -0.00038 -0.00046 -0.00014 -0.00009 67 4 Cu 1S 0.00160 0.00046 -0.00083 -0.00027 -0.00099 68 2S 0.00079 -0.00009 0.00025 -0.00003 -0.00088 69 3S 0.01415 0.00076 0.00516 -0.01426 -0.00638 70 4PX -0.01370 0.00695 0.00144 0.01040 0.00844 71 4PY 0.04175 0.01254 -0.02625 -0.00685 -0.00686 72 4PZ -0.07853 -0.03864 0.04087 0.00317 0.00081 73 5PX -0.00135 0.00233 -0.00118 0.00437 0.00251 74 5PY 0.00371 -0.00185 -0.00248 -0.00344 -0.00125 75 5PZ -0.00592 -0.00250 -0.00080 0.00191 0.00015 76 6PX -0.00033 -0.00530 -0.00020 0.00105 -0.00117 77 6PY -0.00172 0.00532 0.00764 0.00111 0.00353 78 6PZ -0.00440 0.00620 0.00315 0.00302 0.00677 79 7D 0 0.00011 0.00001 -0.00014 0.00006 0.00004 80 7D+1 -0.00004 0.00003 -0.00005 -0.00001 -0.00011 81 7D-1 -0.00028 -0.00017 0.00019 -0.00002 0.00001 82 7D+2 -0.00015 -0.00007 0.00009 -0.00004 -0.00001 83 7D-2 -0.00008 -0.00007 0.00003 0.00004 0.00003 84 8D 0 -0.00079 0.00009 0.00113 -0.00024 0.00000 85 8D+1 0.00004 -0.00055 0.00060 -0.00010 0.00066 86 8D-1 0.00116 0.00089 -0.00083 0.00034 -0.00009 87 8D+2 0.00067 0.00045 -0.00025 0.00022 0.00012 88 8D-2 0.00025 0.00061 -0.00026 0.00015 0.00010 89 5 Cu 1S 0.00123 0.00210 0.00001 0.00045 -0.00001 90 2S 0.00163 -0.00009 0.00005 0.00079 -0.00001 91 3S 0.00472 -0.00220 0.00019 0.00597 -0.00005 92 4PX 0.00320 0.02079 0.00109 -0.00044 -0.00011 93 4PY -0.00112 -0.02547 0.00100 0.00147 -0.00004 94 4PZ -0.00175 -0.00368 0.00185 -0.00030 -0.00013 95 5PX -0.00123 0.00356 -0.00170 -0.00115 0.00025 96 5PY 0.00306 -0.00003 -0.00090 -0.00027 0.00013 97 5PZ -0.00042 -0.00250 -0.00230 0.00086 0.00033 98 6PX 0.00099 -0.00501 0.00382 -0.00311 -0.00001 99 6PY 0.00434 -0.00650 0.00240 -0.00180 -0.00003 100 6PZ -0.00260 0.00628 0.00544 0.00297 -0.00004 101 7D 0 -0.00001 -0.00033 0.00000 0.00000 -0.00002 102 7D+1 -0.00004 -0.00015 -0.00002 0.00004 0.00001 103 7D-1 -0.00004 0.00013 0.00003 -0.00004 -0.00002 104 7D+2 0.00000 -0.00005 -0.00003 -0.00006 0.00002 105 7D-2 0.00002 -0.00059 0.00002 0.00003 0.00000 106 8D 0 0.00012 0.00219 -0.00018 -0.00005 0.00008 107 8D+1 0.00013 0.00090 0.00030 -0.00026 -0.00009 108 8D-1 0.00039 -0.00073 -0.00042 0.00024 0.00011 109 8D+2 0.00032 0.00050 0.00041 0.00038 -0.00012 110 8D-2 -0.00010 0.00384 -0.00016 -0.00023 0.00000 111 6 Cu 1S 0.00163 0.00050 0.00087 -0.00032 0.00101 112 2S 0.00086 -0.00006 -0.00019 -0.00005 0.00086 113 3S 0.01446 0.00057 -0.00493 -0.01474 0.00630 114 4PX 0.04391 0.03110 0.02378 0.00447 -0.00561 115 4PY 0.07510 0.02751 0.04123 -0.01123 0.00909 116 4PZ 0.00671 -0.00401 -0.00327 -0.00613 0.00387 117 5PX 0.00312 0.00373 -0.00108 0.00149 -0.00137 118 5PY 0.00631 -0.00103 0.00126 -0.00526 0.00179 119 5PZ 0.00072 -0.00042 -0.00233 -0.00225 0.00149 120 6PX 0.00400 -0.00917 0.00564 -0.00244 0.00745 121 6PY 0.00111 0.00279 -0.00447 -0.00111 0.00035 122 6PZ 0.00206 0.00040 0.00441 -0.00225 0.00226 123 7D 0 -0.00022 -0.00011 -0.00014 -0.00002 0.00003 124 7D+1 -0.00006 -0.00003 0.00002 0.00003 0.00003 125 7D-1 -0.00009 -0.00001 -0.00001 -0.00006 0.00008 126 7D+2 -0.00018 -0.00016 -0.00013 0.00002 -0.00009 127 7D-2 0.00015 0.00005 0.00017 0.00007 -0.00003 128 8D 0 0.00098 0.00059 0.00073 0.00032 -0.00029 129 8D+1 0.00003 -0.00007 -0.00041 -0.00008 -0.00026 130 8D-1 0.00032 -0.00016 -0.00039 0.00008 -0.00042 131 8D+2 0.00067 0.00116 0.00052 0.00023 0.00043 132 8D-2 -0.00089 -0.00007 -0.00111 -0.00029 -0.00012 133 7 Cu 1S 0.00269 -0.00133 0.00005 0.00060 -0.00003 134 2S 0.00193 -0.00026 0.00003 -0.00485 -0.00003 135 3S -0.00319 0.00540 -0.00006 0.05115 0.00005 136 4PX -0.05907 0.04728 0.00425 0.83482 0.52779 137 4PY 0.00252 0.00604 0.00364 -0.13022 0.33479 138 4PZ 0.03881 -0.03432 0.01001 -0.51820 0.76654 139 5PX -0.00095 0.00292 -0.00087 0.02648 0.01273 140 5PY 0.00245 -0.00155 -0.00045 -0.00748 0.00803 141 5PZ -0.00035 -0.00139 -0.00118 -0.01499 0.01849 142 6PX 0.00059 0.00046 0.00724 0.00174 -0.01478 143 6PY 0.00009 0.00472 0.00438 -0.00037 -0.00934 144 6PZ -0.00066 -0.00193 0.01070 -0.00091 -0.02169 145 7D 0 0.00000 -0.00001 -0.00001 0.00017 0.00135 146 7D+1 -0.00041 0.00038 0.00000 0.00166 -0.00063 147 7D-1 0.00002 -0.00002 -0.00001 -0.00018 0.00040 148 7D+2 0.00033 -0.00032 0.00003 -0.00126 -0.00082 149 7D-2 0.00001 -0.00002 0.00000 0.00034 -0.00047 150 8D 0 -0.00011 -0.00001 0.00045 -0.00026 -0.00013 151 8D+1 0.00174 -0.00175 -0.00019 0.00038 0.00022 152 8D-1 0.00001 0.00030 0.00015 0.00057 -0.00027 153 8D+2 -0.00141 0.00157 -0.00034 0.00000 0.00028 154 8D-2 -0.00027 -0.00014 -0.00014 -0.00082 -0.00006 155 8 C 1S 0.00007 0.00004 0.00000 0.00000 0.00000 156 2S -0.00023 -0.00009 0.00001 0.00022 0.00000 157 3S -0.00324 -0.00090 -0.00007 0.00183 -0.00004 158 4PX -0.00015 0.00002 0.00026 -0.00002 0.00003 159 4PY -0.00053 -0.00030 0.00017 0.00011 0.00001 160 4PZ 0.00031 0.00012 0.00038 -0.00004 0.00005 161 5PX 0.00067 -0.00055 -0.00100 0.00033 0.00014 162 5PY 0.00311 0.00075 -0.00062 -0.00278 0.00011 163 5PZ -0.00161 0.00009 -0.00148 0.00096 0.00024 164 9 O 1S -0.00003 -0.00001 0.00000 0.00002 0.00000 165 2S -0.00069 -0.00017 0.00000 0.00032 0.00000 166 3S 0.00271 0.00060 0.00002 -0.00158 0.00000 167 4PX 0.00005 -0.00004 -0.00003 0.00004 -0.00004 168 4PY -0.00008 0.00003 -0.00002 0.00002 -0.00002 169 4PZ 0.00000 0.00001 -0.00005 -0.00003 -0.00006 170 5PX -0.00015 0.00021 0.00019 -0.00028 0.00013 171 5PY 0.00082 -0.00017 0.00013 -0.00046 0.00006 172 5PZ -0.00026 -0.00008 0.00028 0.00036 0.00017 21 22 23 24 25 O O O O O EIGENVALUES -- -2.81340 -2.80828 -2.80799 -2.80593 -2.80562 1 1 Cu 1S 0.00012 -0.00227 0.00042 -0.00042 0.00037 2 2S 0.00079 0.00492 0.00119 0.00042 0.00079 3 3S 0.00287 -0.04698 -0.00033 -0.00765 0.00876 4 4PX -0.01918 0.21936 0.00404 0.51598 -0.00092 5 4PY -0.00628 0.83256 0.04439 -0.53262 -0.00079 6 4PZ -0.01565 0.49189 0.02405 0.66561 0.00725 7 5PX -0.00075 0.00619 -0.00032 0.01092 -0.00193 8 5PY -0.00303 0.02357 0.00154 -0.00967 -0.00064 9 5PZ -0.00034 0.01598 -0.00066 0.01493 -0.00262 10 6PX -0.00297 0.00002 -0.00260 -0.00568 0.00015 11 6PY 0.00463 0.00074 -0.00137 0.00730 -0.00285 12 6PZ -0.00083 0.00100 -0.00112 -0.00601 -0.00225 13 7D 0 0.00003 -0.00021 -0.00006 0.00135 -0.00003 14 7D+1 -0.00011 0.00064 -0.00006 0.00124 -0.00006 15 7D-1 -0.00011 0.00195 0.00008 0.00057 -0.00002 16 7D+2 -0.00003 -0.00134 -0.00007 0.00138 -0.00002 17 7D-2 -0.00017 0.00109 0.00004 0.00043 -0.00002 18 8D 0 -0.00040 -0.00041 0.00028 -0.00002 0.00028 19 8D+1 0.00036 0.00010 0.00052 0.00006 0.00040 20 8D-1 0.00049 -0.00020 0.00013 -0.00002 0.00019 21 8D+2 -0.00011 0.00009 -0.00003 0.00052 0.00017 22 8D-2 0.00098 0.00022 0.00002 0.00037 0.00012 23 2 Cu 1S 0.00023 0.00085 -0.00076 -0.00008 0.00007 24 2S 0.00116 0.00015 -0.00013 -0.00073 0.00073 25 3S 0.00115 0.02657 -0.02395 0.01645 -0.01663 26 4PX 0.01392 0.00006 0.02042 -0.00012 0.01073 27 4PY -0.00680 0.00802 0.00553 0.00635 0.00031 28 4PZ -0.00632 0.02160 0.01104 0.01024 0.00554 29 5PX -0.00119 -0.00061 0.00412 -0.00151 0.00082 30 5PY -0.00113 -0.00054 0.00266 -0.00030 -0.00003 31 5PZ 0.00129 0.00488 0.00082 0.00037 -0.00127 32 6PX 0.00038 0.00290 0.00261 -0.00445 0.00654 33 6PY 0.00143 -0.00123 0.00452 -0.00200 0.00324 34 6PZ -0.00117 0.00488 0.00346 0.00634 -0.00344 35 7D 0 -0.00001 0.00024 0.00011 0.00022 0.00009 36 7D+1 0.00013 -0.00002 -0.00019 -0.00003 -0.00012 37 7D-1 0.00001 0.00019 0.00001 0.00012 -0.00003 38 7D+2 -0.00010 -0.00005 -0.00022 -0.00001 -0.00018 39 7D-2 -0.00002 0.00001 -0.00008 0.00000 -0.00011 40 8D 0 0.00017 -0.00125 -0.00051 -0.00140 -0.00048 41 8D+1 -0.00096 0.00000 0.00098 0.00002 0.00058 42 8D-1 -0.00034 -0.00091 0.00004 -0.00031 0.00027 43 8D+2 0.00058 0.00023 0.00105 -0.00003 0.00077 44 8D-2 0.00055 -0.00007 0.00049 -0.00009 0.00094 45 3 Cu 1S 0.00008 -0.00065 0.00217 -0.00037 0.00044 46 2S 0.00078 -0.00066 -0.00498 -0.00079 -0.00043 47 3S 0.00262 -0.00455 0.04662 -0.00867 0.00759 48 4PX 0.00708 -0.02978 0.59565 0.00431 0.15105 49 4PY 0.00946 0.01400 -0.32426 -0.00597 0.94048 50 4PZ 0.02418 -0.04390 0.72342 -0.00104 0.29290 51 5PX 0.00105 -0.00183 0.01851 -0.00158 0.00444 52 5PY -0.00192 -0.00080 -0.00827 -0.00175 0.01906 53 5PZ 0.00224 -0.00180 0.02081 -0.00254 0.00721 54 6PX -0.00250 -0.00039 0.00100 -0.00290 -0.00012 55 6PY 0.00509 -0.00049 -0.00017 0.00128 -0.01080 56 6PZ 0.00032 -0.00311 0.00023 -0.00179 -0.00218 57 7D 0 -0.00022 0.00008 -0.00102 0.00003 -0.00072 58 7D+1 -0.00012 0.00020 -0.00205 0.00005 -0.00073 59 7D-1 0.00000 0.00000 0.00098 0.00007 -0.00171 60 7D+2 -0.00003 0.00002 -0.00067 0.00000 -0.00064 61 7D-2 -0.00002 0.00000 0.00067 0.00004 -0.00114 62 8D 0 0.00114 -0.00004 -0.00038 -0.00020 -0.00047 63 8D+1 0.00049 -0.00050 0.00017 -0.00034 0.00024 64 8D-1 -0.00039 -0.00031 0.00005 -0.00034 -0.00021 65 8D+2 0.00009 0.00007 0.00030 -0.00007 -0.00013 66 8D-2 -0.00005 -0.00019 0.00006 -0.00022 -0.00022 67 4 Cu 1S -0.00047 0.00062 0.00126 0.00018 -0.00022 68 2S -0.00131 -0.00150 0.00192 0.00188 -0.00029 69 3S 0.00625 0.01729 0.00582 -0.01535 -0.00358 70 4PX -0.00924 -0.00556 -0.00067 0.00099 0.00008 71 4PY 0.00455 0.02741 0.00159 -0.01467 0.00027 72 4PZ -0.00212 0.00236 -0.00046 -0.00460 -0.00018 73 5PX -0.00156 0.00045 -0.00102 -0.00080 0.00091 74 5PY -0.00059 0.00539 0.00064 0.00095 0.00260 75 5PZ -0.00025 0.00093 -0.00208 0.00069 0.00009 76 6PX 0.00225 -0.00052 0.00191 0.00799 -0.00174 77 6PY 0.00193 0.00773 0.00303 -0.00388 -0.00055 78 6PZ -0.00236 0.00106 -0.00251 0.00451 0.00081 79 7D 0 -0.00008 -0.00028 -0.00004 0.00024 0.00000 80 7D+1 0.00010 0.00001 -0.00007 0.00000 0.00001 81 7D-1 -0.00006 0.00007 -0.00001 -0.00008 0.00005 82 7D+2 0.00001 -0.00049 -0.00003 0.00034 0.00000 83 7D-2 -0.00012 -0.00013 0.00004 0.00011 0.00006 84 8D 0 0.00033 0.00180 0.00020 -0.00156 0.00009 85 8D+1 -0.00048 -0.00011 0.00041 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0.00893 56 6PZ 0.00105 0.02099 0.00006 0.00511 0.00649 57 7D 0 -0.00012 -0.00135 0.00236 -0.00348 0.00621 58 7D+1 0.00004 0.00334 -0.01312 0.00027 -0.01181 59 7D-1 -0.00001 -0.00335 0.00881 -0.00335 0.01025 60 7D+2 -0.00007 -0.00119 0.00113 -0.00341 -0.00110 61 7D-2 -0.00018 -0.00515 0.01420 -0.00266 0.01859 62 8D 0 0.00066 -0.00003 0.00063 -0.00094 0.00209 63 8D+1 -0.00021 -0.00022 -0.00360 0.00030 -0.00405 64 8D-1 -0.00015 0.00032 0.00101 -0.00144 0.00252 65 8D+2 0.00040 0.00044 0.00068 -0.00112 -0.00111 66 8D-2 0.00095 0.00011 0.00390 -0.00043 0.00640 67 4 Cu 1S -0.00339 -0.01298 0.00809 0.00000 -0.00708 68 2S 0.00837 0.10745 -0.14372 -0.01382 0.07104 69 3S -0.01723 -0.08569 -0.04831 -0.02961 -0.02051 70 4PX 0.00150 0.02212 -0.02288 -0.01160 0.00747 71 4PY 0.00371 0.03398 -0.02374 0.00308 0.01805 72 4PZ 0.00016 0.01170 -0.02100 0.00303 -0.00408 73 5PX -0.00461 -0.01610 0.04189 0.01579 -0.00530 74 5PY -0.01832 -0.03449 0.01905 -0.00596 -0.01004 75 5PZ -0.00150 -0.00867 0.06294 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-0.04362 -0.02251 -0.00032 135 3S -0.01291 0.03345 0.09469 0.00482 0.00044 136 4PX 0.00004 -0.00377 0.00828 0.00266 -0.00162 137 4PY -0.00019 0.00450 -0.00719 -0.00444 -0.00107 138 4PZ 0.00005 0.00065 -0.00257 0.00014 -0.00246 139 5PX -0.00170 0.00934 0.01181 -0.00482 0.00011 140 5PY 0.00633 -0.00366 -0.00554 0.00437 0.00014 141 5PZ -0.00166 -0.00489 -0.00610 0.00110 0.00020 142 6PX -0.00443 0.01145 0.03355 0.00379 0.00532 143 6PY -0.00279 -0.03074 -0.03470 -0.00782 0.00387 144 6PZ 0.00386 0.00533 -0.00732 0.00068 0.00788 145 7D 0 -0.00019 -0.00552 0.01220 0.01078 -0.00795 146 7D+1 0.00009 -0.00030 0.00565 -0.00022 0.00831 147 7D-1 -0.00015 0.00013 -0.00611 0.00545 -0.00936 148 7D+2 -0.00034 -0.00384 -0.00023 0.01257 0.01093 149 7D-2 -0.00020 -0.00868 0.02290 0.01307 -0.00012 150 8D 0 0.00132 -0.00072 0.00383 0.00458 -0.00285 151 8D+1 -0.00070 -0.00056 0.00205 0.00010 0.00253 152 8D-1 0.00104 0.00061 -0.00064 0.00242 -0.00263 153 8D+2 0.00236 0.00036 0.00081 0.00529 0.00331 154 8D-2 0.00141 -0.00152 0.00628 0.00549 0.00027 155 8 C 1S -0.11217 -0.17441 0.02603 0.00790 -0.00062 156 2S 0.23687 0.38991 -0.01990 -0.01591 0.00124 157 3S 0.04945 0.32279 -0.10604 -0.01794 0.00163 158 4PX -0.02055 0.01995 -0.07920 0.32972 0.22797 159 4PY -0.20714 0.07359 -0.38142 -0.16654 0.13737 160 4PZ 0.09891 -0.04582 0.21404 -0.15961 0.32810 161 5PX 0.00119 0.00933 -0.00432 0.08436 0.06202 162 5PY 0.03881 0.08018 0.00537 -0.03092 0.03726 163 5PZ -0.01669 -0.04004 0.00147 -0.04560 0.08936 164 9 O 1S -0.21112 0.11146 0.06139 0.00403 -0.00012 165 2S 0.46005 -0.25374 -0.12384 -0.00744 0.00021 166 3S 0.33838 -0.30021 -0.24946 -0.01964 0.00082 167 4PX 0.02023 0.03452 0.00116 0.48772 0.28334 168 4PY 0.19475 0.27457 0.44997 -0.13721 0.16679 169 4PZ -0.09406 -0.13750 -0.18303 -0.28066 0.40991 170 5PX 0.00007 0.00986 -0.00485 0.19405 0.11123 171 5PY -0.00663 0.07983 0.11328 -0.06039 0.06567 172 5PZ 0.00266 -0.03963 -0.04239 -0.10929 0.16078 36 37 38 39 40 O O O O O EIGENVALUES -- -0.36526 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-0.00274 0.00466 5 4PY 0.00970 0.00037 0.00003 0.00957 -0.00587 6 4PZ -0.00698 0.00361 -0.00151 -0.00658 -0.00133 7 5PX -0.02619 -0.00341 0.02308 0.00748 -0.00142 8 5PY -0.03195 -0.02984 0.00496 -0.01979 0.01319 9 5PZ 0.00351 -0.03742 0.02385 0.01611 0.00766 10 6PX -0.00114 -0.02072 -0.01551 -0.00114 0.01636 11 6PY -0.00181 -0.02595 0.02820 0.00978 0.00324 12 6PZ -0.02756 0.01862 0.00093 -0.00064 0.01182 13 7D 0 -0.18943 0.05721 0.04891 -0.18738 0.06099 14 7D+1 -0.04210 0.07908 0.00292 -0.10418 0.04226 15 7D-1 -0.03945 -0.06067 0.01575 -0.07754 -0.02447 16 7D+2 -0.11014 -0.00601 -0.13056 -0.21752 0.09776 17 7D-2 0.07258 0.07577 -0.13703 0.03676 0.22181 18 8D 0 -0.06432 0.02146 0.01746 -0.06423 0.02015 19 8D+1 -0.01512 0.02808 0.00208 -0.03736 0.01415 20 8D-1 -0.01368 -0.02177 0.00511 -0.02668 -0.00861 21 8D+2 -0.03820 -0.00331 -0.04395 -0.07471 0.03014 22 8D-2 0.02721 0.02633 -0.04615 0.01551 0.07641 23 2 Cu 1S -0.00344 -0.00006 0.00393 -0.00037 0.00001 24 2S -0.09405 -0.00296 0.00639 -0.00023 -0.00152 25 3S -0.14827 -0.00254 0.23444 -0.02247 0.00153 26 4PX -0.00482 0.00522 0.00688 0.00266 0.00130 27 4PY -0.00181 0.00327 -0.00188 0.00210 0.00095 28 4PZ 0.00354 0.00797 -0.00333 0.00495 0.00215 29 5PX 0.03491 -0.02635 -0.04381 -0.01525 -0.00153 30 5PY 0.01056 -0.01663 -0.01653 -0.00961 -0.00225 31 5PZ -0.02671 -0.04050 0.03298 -0.03030 -0.00299 32 6PX -0.00507 0.02150 0.03285 0.02382 0.01390 33 6PY -0.00400 0.01279 -0.04701 0.02150 0.00913 34 6PZ 0.00080 0.03188 0.00102 0.04017 0.02219 35 7D 0 0.06869 -0.09874 0.04123 -0.18392 -0.02864 36 7D+1 0.07829 -0.20559 -0.14574 0.12713 0.01186 37 7D-1 -0.15861 0.38640 -0.03589 -0.09929 -0.01381 38 7D+2 -0.12174 -0.29402 0.15586 0.14289 0.01172 39 7D-2 0.19037 0.22380 0.11219 0.02616 0.01055 40 8D 0 0.02246 -0.03225 0.01382 -0.06198 -0.00993 41 8D+1 0.02473 -0.06935 -0.04884 0.04265 0.00349 42 8D-1 -0.05404 0.12978 -0.01266 -0.03312 -0.00368 43 8D+2 -0.04079 -0.09909 0.05172 0.04795 0.00332 44 8D-2 0.06359 0.07478 0.03814 0.00894 0.00411 45 3 Cu 1S 0.00248 -0.00319 0.00074 0.00208 0.00038 46 2S 0.02524 -0.02662 -0.02866 -0.00586 0.03201 47 3S 0.09897 -0.16523 -0.06809 0.04391 0.06401 48 4PX 0.00400 0.00133 -0.00254 -0.00059 -0.00491 49 4PY 0.00965 0.00373 0.00167 -0.01220 0.00580 50 4PZ -0.00634 0.00433 0.00717 0.00001 0.00011 51 5PX -0.00213 -0.03924 -0.01049 0.00529 0.01107 52 5PY -0.01733 0.00196 -0.01180 0.02830 -0.00767 53 5PZ 0.03795 -0.02518 -0.02611 0.00373 0.00945 54 6PX 0.02090 0.01672 -0.01734 0.00621 0.00461 55 6PY 0.01124 0.02353 0.02482 -0.01280 0.00963 56 6PZ 0.01002 -0.02572 -0.00056 0.00399 0.01761 57 7D 0 0.07863 -0.04409 -0.15658 0.04591 -0.16784 58 7D+1 -0.04064 -0.04343 0.09390 0.02743 0.00614 59 7D-1 -0.17136 -0.01768 0.02682 0.26113 -0.00199 60 7D+2 -0.09740 0.05256 -0.00865 0.12085 -0.04218 61 7D-2 -0.09015 -0.11967 -0.02855 0.12078 -0.17626 62 8D 0 0.02793 -0.01419 -0.05306 0.01408 -0.05678 63 8D+1 -0.01378 -0.01629 0.03265 0.01018 0.00082 64 8D-1 -0.06048 -0.00584 0.01036 0.09168 0.00214 65 8D+2 -0.03282 0.01900 -0.00338 0.04029 -0.01323 66 8D-2 -0.02924 -0.04290 -0.00877 0.03994 -0.05966 67 4 Cu 1S 0.00193 -0.00177 0.00148 0.00252 -0.00017 68 2S 0.04015 -0.04197 -0.03781 0.05971 0.00563 69 3S 0.05306 -0.14558 0.02758 0.11156 0.10997 70 4PX 0.00241 0.00464 -0.00617 0.00432 0.00319 71 4PY -0.00452 0.00740 -0.00233 -0.00910 0.01038 72 4PZ 0.00017 -0.01029 -0.00108 -0.00151 0.00308 73 5PX -0.01713 -0.00558 0.01199 -0.03324 -0.02804 74 5PY 0.01626 -0.05835 0.00082 0.02595 -0.03337 75 5PZ -0.01939 0.05136 -0.00066 -0.01455 -0.02344 76 6PX -0.00947 0.00969 -0.01265 0.00023 -0.02012 77 6PY -0.00903 -0.04632 0.01551 -0.03411 -0.00917 78 6PZ -0.00600 0.00065 0.02161 -0.03217 -0.00632 79 7D 0 0.02324 -0.15084 0.16325 -0.14907 0.12026 80 7D+1 -0.09120 0.12747 0.15778 -0.15078 -0.19467 81 7D-1 0.23213 0.26272 0.13844 0.21385 -0.10009 82 7D+2 -0.17609 0.03568 -0.33172 -0.06028 0.37566 83 7D-2 -0.24819 -0.12134 0.03123 -0.21788 -0.20173 84 8D 0 0.00838 -0.04853 0.05315 -0.04850 0.04182 85 8D+1 -0.02984 0.04179 0.05146 -0.04893 -0.06305 86 8D-1 0.07791 0.08593 0.04680 0.06938 -0.03249 87 8D+2 -0.05969 0.01106 -0.11100 -0.01828 0.12488 88 8D-2 -0.08333 -0.04119 0.00955 -0.07089 -0.06927 89 5 Cu 1S 0.00221 -0.00003 -0.00019 0.00003 0.00000 90 2S -0.00921 -0.00053 -0.04315 0.00465 -0.00173 91 3S -0.01929 -0.00210 -0.09535 0.01082 -0.00331 92 4PX -0.00038 0.00581 -0.00521 -0.00267 -0.00414 93 4PY 0.01276 0.00388 0.00165 -0.00211 -0.00238 94 4PZ -0.00546 0.00828 0.00209 -0.00489 -0.00556 95 5PX 0.00477 -0.00497 0.02255 0.00850 0.01258 96 5PY -0.04102 -0.00426 -0.00577 0.00748 0.00685 97 5PZ 0.01431 -0.00734 -0.01045 0.01703 0.01639 98 6PX 0.00813 0.00863 0.01726 -0.01637 -0.00888 99 6PY 0.02739 0.00579 -0.02788 -0.00587 -0.00546 100 6PZ -0.01683 0.01105 -0.00339 -0.02105 -0.01412 101 7D 0 0.07371 -0.06799 0.00148 0.06510 0.12488 102 7D+1 -0.08523 0.09662 -0.04629 -0.02584 -0.04929 103 7D-1 -0.03624 -0.13048 -0.05701 0.02304 0.02403 104 7D+2 0.08221 0.13779 -0.02632 -0.03674 -0.06606 105 7D-2 0.14026 -0.02057 0.03150 -0.02410 -0.04872 106 8D 0 0.02531 -0.02227 -0.00103 0.02329 0.04309 107 8D+1 -0.03067 0.03392 -0.01912 -0.00853 -0.01694 108 8D-1 -0.01445 -0.04666 -0.02270 0.00775 0.00822 109 8D+2 0.02753 0.04841 -0.01050 -0.01243 -0.02267 110 8D-2 0.04968 -0.00834 0.01052 -0.00880 -0.01689 111 6 Cu 1S 0.00185 0.00194 0.00102 -0.00282 0.00024 112 2S 0.03738 0.04390 -0.04831 -0.05142 -0.00730 113 3S 0.04672 0.15108 0.00739 -0.11657 -0.10984 114 4PX 0.00282 -0.00784 -0.00196 -0.00611 0.00501 115 4PY -0.00379 -0.00968 0.00241 0.00765 -0.00529 116 4PZ -0.00011 0.00560 0.00617 -0.00262 0.00863 117 5PX 0.00148 0.02495 0.00694 0.01042 -0.01924 118 5PY 0.02476 0.07258 -0.01086 -0.03884 0.00410 119 5PZ 0.01145 -0.02333 -0.01288 -0.01518 -0.04485 120 6PX 0.00518 -0.01913 -0.03479 -0.03300 0.00196 121 6PY -0.00244 0.04007 0.00744 0.00866 -0.00359 122 6PZ 0.01456 -0.01432 -0.00575 -0.02342 -0.02243 123 7D 0 -0.23782 -0.08851 -0.07401 0.13840 0.14148 124 7D+1 0.14863 -0.12392 0.39403 -0.05835 0.34928 125 7D-1 -0.01478 -0.14707 -0.11898 0.04530 -0.28319 126 7D+2 0.14374 -0.04597 -0.03596 -0.11698 -0.16767 127 7D-2 -0.24906 0.26633 0.09293 0.31416 -0.06781 128 8D 0 -0.08029 -0.02743 -0.02534 0.04480 0.04878 129 8D+1 0.05081 -0.04093 0.13079 -0.01869 0.11423 130 8D-1 -0.00494 -0.04857 -0.04046 0.01415 -0.09626 131 8D+2 0.04784 -0.01498 -0.01147 -0.03831 -0.05567 132 8D-2 -0.08307 0.08718 0.02875 0.10224 -0.02279 133 7 Cu 1S 0.00091 -0.00005 -0.00288 0.00028 0.00002 134 2S -0.00169 -0.00180 -0.08848 0.00767 -0.00058 135 3S -0.12755 -0.00777 -0.06972 0.00879 -0.00331 136 4PX 0.00462 -0.00348 0.00208 -0.00157 -0.00413 137 4PY 0.00698 -0.00209 -0.00839 -0.00017 -0.00276 138 4PZ -0.00562 -0.00578 0.00193 -0.00205 -0.00628 139 5PX -0.02454 0.00594 -0.01827 0.00378 0.01956 140 5PY -0.01141 0.00469 0.03770 -0.00239 0.01250 141 5PZ 0.01954 0.01242 -0.00353 0.00231 0.03005 142 6PX -0.01036 -0.04562 -0.00148 0.01235 -0.00544 143 6PY 0.00480 -0.02701 -0.00795 0.00730 -0.00367 144 6PZ 0.00894 -0.06552 0.00846 0.01628 -0.00587 145 7D 0 0.04993 -0.11344 0.00304 0.20529 -0.05567 146 7D+1 0.25359 0.05030 -0.33822 0.09276 0.10648 147 7D-1 0.18455 -0.00906 -0.11026 -0.20831 -0.12205 148 7D+2 -0.00790 0.05568 0.18264 0.08799 0.13682 149 7D-2 -0.06835 0.04177 0.04313 -0.18775 -0.02023 150 8D 0 0.01837 -0.03991 0.00180 0.07159 -0.01731 151 8D+1 0.08700 0.01850 -0.11487 0.03153 0.03642 152 8D-1 0.06471 -0.00455 -0.03654 -0.07184 -0.04273 153 8D+2 -0.00076 0.02078 0.06317 0.02985 0.04691 154 8D-2 -0.02244 0.01419 0.01482 -0.06509 -0.00829 155 8 C 1S 0.00336 0.00010 0.00562 -0.00050 -0.00013 156 2S -0.00660 -0.00022 -0.00960 0.00083 0.00036 157 3S -0.02797 -0.00087 -0.02263 0.00182 0.00058 158 4PX -0.01241 0.01510 -0.00712 -0.00304 0.01086 159 4PY -0.00629 0.00897 -0.01991 -0.00048 0.00713 160 4PZ 0.00983 0.02262 0.01222 -0.00647 0.01546 161 5PX 0.01914 -0.01211 0.01569 -0.00317 0.00051 162 5PY -0.00134 -0.00787 -0.00653 -0.00010 0.00006 163 5PZ -0.01166 -0.01857 -0.00815 -0.00175 0.00095 164 9 O 1S -0.00002 0.00001 -0.00060 0.00005 0.00000 165 2S -0.00104 -0.00004 0.00180 -0.00018 -0.00005 166 3S 0.00518 0.00002 0.00294 -0.00007 -0.00002 167 4PX -0.10751 0.03960 -0.09537 -0.00368 0.07779 168 4PY 0.04037 0.02691 0.05408 -0.01161 0.04486 169 4PZ 0.05387 0.06403 0.04137 -0.02063 0.11237 170 5PX -0.05798 0.02095 -0.05195 -0.00264 0.03571 171 5PY 0.02466 0.01442 0.02527 -0.00641 0.02074 172 5PZ 0.02793 0.03392 0.02405 -0.01236 0.05139 46 47 48 49 50 O O O O O EIGENVALUES -- -0.30332 -0.30304 -0.29950 -0.29937 -0.29576 1 1 Cu 1S -0.00016 0.00124 0.00047 -0.00049 0.00090 2 2S 0.02568 0.07338 -0.07258 0.02187 -0.00702 3 3S 0.02976 0.13821 -0.09899 -0.00735 0.05295 4 4PX -0.00571 0.00465 -0.00394 -0.00159 -0.00086 5 4PY 0.00172 0.00524 -0.00759 0.00186 -0.00135 6 4PZ 0.00435 0.00665 -0.00441 0.00270 -0.00029 7 5PX 0.01481 -0.01239 0.01732 0.00032 -0.01377 8 5PY -0.00291 -0.03556 0.02135 0.00975 -0.01347 9 5PZ -0.01606 -0.02592 0.02270 -0.01124 0.00217 10 6PX -0.01876 -0.01707 -0.00847 -0.00115 0.02303 11 6PY -0.00714 -0.00165 -0.00094 -0.01433 0.00060 12 6PZ 0.00020 -0.02285 0.01200 0.01439 -0.02187 13 7D 0 0.20147 0.05461 0.05545 0.00665 0.22816 14 7D+1 -0.10547 0.00455 -0.14769 -0.07527 -0.14407 15 7D-1 0.00483 0.07572 0.05440 -0.00144 -0.06290 16 7D+2 -0.10766 0.19351 -0.00656 -0.11567 -0.11294 17 7D-2 -0.10633 0.08176 0.04820 -0.08063 -0.04790 18 8D 0 0.06713 0.01758 0.01729 0.00295 0.07513 19 8D+1 -0.03554 -0.00069 -0.05123 -0.02483 -0.04776 20 8D-1 0.00143 0.02552 0.01950 -0.00102 -0.02251 21 8D+2 -0.03672 0.06437 -0.00287 -0.03827 -0.03839 22 8D-2 -0.03622 0.02664 0.01712 -0.02725 -0.01460 23 2 Cu 1S -0.00174 -0.00011 0.00014 -0.00053 0.00001 24 2S 0.05198 0.02336 -0.01010 0.03399 -0.00148 25 3S -0.13491 -0.05999 0.01506 -0.05122 0.00083 26 4PX 0.00379 0.00735 0.00294 -0.00120 -0.00199 27 4PY -0.00103 -0.00534 0.00100 0.00286 -0.00133 28 4PZ -0.00214 -0.00248 0.00371 0.00122 -0.00293 29 5PX -0.01226 -0.00194 0.00314 0.01475 0.01299 30 5PY 0.03955 0.00532 0.00462 0.00258 0.00788 31 5PZ -0.00790 -0.00101 0.01282 -0.00525 0.01940 32 6PX 0.02085 0.07058 0.04269 -0.05442 -0.04524 33 6PY 0.00580 -0.05023 0.00248 0.05968 -0.03143 34 6PZ -0.01671 -0.02373 0.03557 0.02705 -0.07053 35 7D 0 0.18181 0.20067 0.00601 -0.12575 0.21729 36 7D+1 0.23136 0.29324 -0.05501 0.22013 -0.16810 37 7D-1 0.24269 0.19014 -0.07201 0.17783 0.14130 38 7D+2 0.16732 0.10407 0.05683 -0.12050 -0.20091 39 7D-2 0.10172 0.16801 0.09461 -0.32596 -0.02191 40 8D 0 0.05925 0.06513 0.00236 -0.04130 0.06962 41 8D+1 0.07627 0.09539 -0.01798 0.07048 -0.05500 42 8D-1 0.07934 0.06156 -0.02271 0.05737 0.04711 43 8D+2 0.05404 0.03350 0.01802 -0.03955 -0.06589 44 8D-2 0.03295 0.05461 0.03094 -0.10617 -0.00618 45 3 Cu 1S -0.00019 0.00128 -0.00020 -0.00075 -0.00084 46 2S 0.02646 0.07692 0.04471 0.05659 0.00554 47 3S 0.02939 0.14610 0.07946 0.04263 -0.05111 48 4PX -0.00697 -0.00546 -0.00166 -0.00534 0.00002 49 4PY 0.00143 -0.00103 0.00159 0.00192 0.00063 50 4PZ 0.00298 -0.00859 -0.00620 -0.00465 -0.00155 51 5PX 0.02145 0.02937 0.01080 0.01489 0.00291 52 5PY 0.00043 -0.01012 -0.00554 0.01178 0.00525 53 5PZ -0.00781 0.03710 0.02531 0.01266 -0.01741 54 6PX -0.00667 0.01345 0.01487 -0.00149 -0.02678 55 6PY 0.00147 0.01654 0.01177 -0.01351 -0.00236 56 6PZ 0.02008 0.01937 -0.00828 0.00265 0.01413 57 7D 0 -0.24186 0.12627 0.07544 -0.07910 0.24609 58 7D+1 0.05648 -0.03621 0.02711 0.03329 -0.01976 59 7D-1 -0.03918 0.12230 0.09879 -0.01929 0.09451 60 7D+2 0.09085 0.12735 -0.12175 -0.08555 -0.07911 61 7D-2 0.06431 0.07184 0.00598 -0.06411 -0.14869 62 8D 0 -0.08164 0.04117 0.02494 -0.02717 0.08110 63 8D+1 0.01886 -0.01329 0.00952 0.01136 -0.00618 64 8D-1 -0.01342 0.03984 0.03434 -0.00468 0.03280 65 8D+2 0.03014 0.04333 -0.04182 -0.02943 -0.02474 66 8D-2 0.02094 0.02302 0.00277 -0.02018 -0.05031 67 4 Cu 1S -0.00092 -0.00028 0.00009 0.00081 0.00003 68 2S 0.05347 -0.01074 -0.02925 -0.00620 -0.00849 69 3S 0.03068 -0.01016 0.01924 0.05356 -0.00050 70 4PX -0.00151 -0.00185 0.00176 -0.00074 0.00271 71 4PY -0.00522 -0.00579 0.00930 -0.00992 0.00355 72 4PZ 0.00694 -0.00058 -0.00011 -0.00259 -0.00249 73 5PX -0.00105 0.01323 -0.01042 -0.00584 -0.01802 74 5PY 0.01846 -0.00600 -0.02406 0.03214 -0.03529 75 5PZ -0.02091 -0.01556 0.00460 0.00403 0.01290 76 6PX -0.00707 -0.00365 0.01524 0.02075 -0.02945 77 6PY 0.00787 0.01489 -0.01515 -0.02109 -0.01166 78 6PZ 0.00691 0.00617 -0.02221 -0.03635 0.00753 79 7D 0 0.03485 0.14704 -0.12060 -0.16548 0.31595 80 7D+1 -0.10093 0.23316 0.22520 0.39797 -0.10007 81 7D-1 0.22342 0.08431 -0.27538 -0.01818 -0.00784 82 7D+2 0.20721 0.02228 0.14547 -0.07896 -0.14380 83 7D-2 -0.09423 0.13886 -0.05857 -0.16164 -0.12580 84 8D 0 0.01090 0.04662 -0.03790 -0.05318 0.09993 85 8D+1 -0.03150 0.07246 0.07028 0.12575 -0.03178 86 8D-1 0.07146 0.02744 -0.08774 -0.00589 -0.00168 87 8D+2 0.06649 0.00621 0.04688 -0.02556 -0.04346 88 8D-2 -0.02958 0.04542 -0.02007 -0.05040 -0.04144 89 5 Cu 1S -0.00046 0.00058 0.00030 -0.00106 0.00005 90 2S 0.05935 -0.04294 0.00395 -0.00472 -0.00030 91 3S 0.09148 -0.08357 0.00791 -0.01205 0.00005 92 4PX 0.00635 -0.00543 0.00360 0.00119 0.00151 93 4PY 0.00231 0.00306 0.00379 -0.00562 0.00110 94 4PZ -0.00554 0.00274 0.00391 0.00389 0.00231 95 5PX -0.02597 0.02550 -0.01204 0.00383 -0.00785 96 5PY 0.00712 -0.00246 -0.00561 -0.00033 -0.00446 97 5PZ 0.01540 -0.01749 -0.01063 -0.00925 -0.01144 98 6PX -0.01240 -0.00789 -0.01002 0.01187 0.01703 99 6PY 0.00940 -0.02197 -0.00781 0.01552 0.01025 100 6PZ 0.00430 0.01335 -0.00510 -0.01785 0.02658 101 7D 0 0.07770 0.03463 -0.12896 -0.17316 0.06938 102 7D+1 -0.02976 0.00221 0.06154 0.05724 0.01506 103 7D-1 -0.01631 -0.01028 -0.04598 0.00002 -0.05737 104 7D+2 0.06248 0.02889 0.13131 -0.08895 0.02581 105 7D-2 0.12192 0.06855 0.11812 -0.19456 -0.04826 106 8D 0 0.02655 0.01130 -0.04355 -0.05793 0.02270 107 8D+1 -0.00882 0.00101 0.02135 0.01816 0.00641 108 8D-1 -0.00577 -0.00302 -0.01567 -0.00116 -0.02112 109 8D+2 0.02024 0.00971 0.04443 -0.02932 0.01044 110 8D-2 0.04178 0.02218 0.03927 -0.06433 -0.01682 111 6 Cu 1S -0.00086 -0.00033 -0.00054 0.00062 -0.00007 112 2S 0.05409 -0.00986 0.02981 0.01129 0.00738 113 3S 0.02787 -0.01360 -0.04352 0.03316 -0.00457 114 4PX -0.00439 0.00171 -0.00124 0.00568 -0.00218 115 4PY -0.00744 -0.00352 -0.00227 -0.00894 -0.00258 116 4PZ 0.00280 0.00467 0.00155 0.00866 0.00303 117 5PX 0.00960 0.02056 0.00889 -0.01497 0.00737 118 5PY 0.02660 -0.00277 0.00144 0.03207 0.02519 119 5PZ -0.00609 -0.00424 -0.00912 -0.02297 -0.02877 120 6PX -0.01084 -0.01572 -0.05015 0.02321 0.01259 121 6PY 0.00560 0.01050 0.00723 -0.00135 0.00259 122 6PZ -0.00142 -0.00522 0.00069 -0.00068 -0.02934 123 7D 0 0.02219 0.12144 -0.10222 0.01096 0.31889 124 7D+1 -0.04344 0.22743 -0.02745 0.23857 -0.11118 125 7D-1 0.15926 0.09138 -0.26288 0.05395 0.02140 126 7D+2 0.24956 0.04033 0.46014 -0.11087 -0.09791 127 7D-2 -0.11829 0.16114 0.03516 -0.17793 -0.13541 128 8D 0 0.00806 0.03885 -0.03153 0.00481 0.10118 129 8D+1 -0.01351 0.07216 -0.00752 0.07623 -0.03428 130 8D-1 0.05086 0.02714 -0.08310 0.01565 0.00464 131 8D+2 0.07936 0.01403 0.14556 -0.03564 -0.03192 132 8D-2 -0.03769 0.05125 0.01143 -0.05637 -0.04194 133 7 Cu 1S -0.00197 -0.00164 0.00049 -0.00156 0.00006 134 2S 0.00272 0.04376 -0.00264 0.00491 0.00047 135 3S -0.02953 -0.10360 0.01877 -0.05121 0.00186 136 4PX -0.00156 -0.00147 0.00511 0.00102 0.00478 137 4PY 0.00598 -0.00616 0.00378 -0.00041 0.00296 138 4PZ -0.00153 0.00383 0.00675 0.00339 0.00709 139 5PX -0.00448 -0.01118 0.00143 -0.00006 -0.02231 140 5PY -0.01439 0.01156 -0.00552 0.01625 -0.01434 141 5PZ 0.00922 0.00345 0.00367 -0.00757 -0.03291 142 6PX 0.00912 -0.00865 0.02015 -0.00050 0.03034 143 6PY 0.01299 -0.01071 0.01250 0.00030 0.01853 144 6PZ -0.01149 0.01200 0.02302 0.01634 0.04505 145 7D 0 -0.19082 0.22472 0.27171 0.02146 0.30496 146 7D+1 -0.16670 0.26736 -0.02406 0.13136 -0.08748 147 7D-1 -0.11958 0.09865 -0.16973 -0.08301 -0.00497 148 7D+2 -0.12020 0.05573 0.09561 -0.16811 -0.09555 149 7D-2 -0.19507 0.23701 -0.17441 -0.15145 -0.13354 150 8D 0 -0.06312 0.07437 0.08933 0.00743 0.10054 151 8D+1 -0.05528 0.08813 -0.00731 0.04242 -0.02851 152 8D-1 -0.04057 0.03307 -0.05623 -0.02809 -0.00212 153 8D+2 -0.04043 0.01898 0.03174 -0.05471 -0.03112 154 8D-2 -0.06386 0.07811 -0.05792 -0.04898 -0.04430 155 8 C 1S 0.00897 0.00881 -0.00343 0.01125 -0.00037 156 2S -0.01874 -0.01435 0.00674 -0.02236 0.00081 157 3S -0.03895 -0.04522 0.01238 -0.04023 0.00135 158 4PX -0.00274 -0.00148 0.00098 -0.00323 -0.00100 159 4PY -0.03024 -0.03229 0.01154 -0.03755 0.00060 160 4PZ 0.01468 0.01390 -0.00538 0.01764 -0.00225 161 5PX -0.00522 -0.00290 -0.00555 0.00700 -0.00932 162 5PY 0.00895 0.00336 -0.00152 -0.00215 -0.00553 163 5PZ -0.00035 0.00079 -0.00313 -0.00679 -0.01255 164 9 O 1S -0.00048 -0.00097 0.00026 -0.00081 0.00002 165 2S 0.00225 0.00338 -0.00085 0.00269 -0.00006 166 3S 0.00414 0.00699 -0.00127 0.00379 -0.00026 167 4PX 0.00584 0.00602 0.02182 -0.03390 0.02606 168 4PY 0.02915 0.03464 -0.00759 0.04807 0.01277 169 4PZ -0.00989 -0.01908 0.01371 0.01451 0.03520 170 5PX 0.00428 0.00268 0.01205 -0.01829 0.01478 171 5PY 0.00750 0.01118 -0.00238 0.02102 0.00751 172 5PZ -0.00292 -0.00676 0.00705 0.00996 0.01996 51 52 53 54 55 O O O O O EIGENVALUES -- -0.29528 -0.28787 -0.28456 -0.28179 -0.28162 1 1 Cu 1S 0.00143 0.00127 -0.00012 0.00128 0.00110 2 2S -0.02105 -0.01588 0.01388 -0.04192 -0.03178 3 3S 0.03116 0.03869 0.01013 -0.00522 0.02147 4 4PX 0.00354 -0.00284 0.00439 -0.00299 0.00112 5 4PY -0.00266 0.00078 -0.00170 -0.00506 -0.00215 6 4PZ -0.00350 -0.00290 0.00329 0.00010 -0.00315 7 5PX -0.00330 -0.00852 -0.00865 0.01182 -0.00899 8 5PY -0.00036 -0.00661 0.00321 -0.00275 -0.00817 9 5PZ 0.00274 -0.00211 -0.00378 0.01079 0.00394 10 6PX -0.01040 -0.01243 0.00554 -0.00509 0.01040 11 6PY -0.01259 0.00511 -0.01204 -0.00601 -0.00354 12 6PZ 0.00848 -0.00875 0.00391 0.00804 -0.00804 13 7D 0 -0.14303 -0.09463 -0.03769 0.30720 0.14203 14 7D+1 0.11987 -0.23664 -0.12453 -0.10315 0.01703 15 7D-1 -0.08776 0.07570 0.11407 -0.09407 -0.12935 16 7D+2 0.06466 -0.06796 0.16194 -0.09126 -0.00076 17 7D-2 0.09786 0.06768 -0.04347 0.45999 0.04446 18 8D 0 -0.04718 -0.03170 -0.01183 0.10288 0.04642 19 8D+1 0.04004 -0.07875 -0.04169 -0.03501 0.00582 20 8D-1 -0.02871 0.02557 0.03742 -0.03135 -0.04255 21 8D+2 0.02132 -0.02305 0.05561 -0.02943 0.00029 22 8D-2 0.03224 0.02340 -0.01428 0.15231 0.01521 23 2 Cu 1S -0.00010 0.00097 -0.00007 0.00414 0.00307 24 2S 0.00032 0.00791 0.00065 -0.02523 -0.01828 25 3S -0.00286 0.08638 -0.00122 0.13708 0.10185 26 4PX 0.00685 -0.01349 -0.00383 0.00028 0.01038 27 4PY 0.00407 0.01537 -0.00244 -0.01131 -0.00264 28 4PZ 0.00974 0.00284 -0.00583 -0.00666 0.00933 29 5PX -0.01781 0.04055 0.01857 -0.01805 -0.07090 30 5PY -0.01033 -0.06864 0.01196 0.03698 -0.00460 31 5PZ -0.02642 0.00091 0.02743 0.05956 -0.03601 32 6PX 0.03797 0.01885 0.00454 0.00007 -0.03255 33 6PY 0.02483 -0.02789 0.00393 -0.00332 -0.01907 34 6PZ 0.05689 0.00032 0.00755 0.03635 -0.01732 35 7D 0 -0.12924 -0.03521 -0.15609 -0.25315 0.27229 36 7D+1 0.11694 -0.02360 -0.02450 0.09290 0.06387 37 7D-1 -0.12725 0.13976 0.10962 0.11273 -0.13398 38 7D+2 0.15214 0.11232 -0.04035 -0.08358 -0.06581 39 7D-2 0.00656 -0.14672 0.12319 0.08956 -0.23481 40 8D 0 -0.04178 -0.00986 -0.05024 -0.08064 0.08711 41 8D+1 0.03722 -0.00680 -0.00746 0.02998 0.02071 42 8D-1 -0.04022 0.04371 0.03463 0.03654 -0.04248 43 8D+2 0.04841 0.03563 -0.01248 -0.02636 -0.02082 44 8D-2 0.00246 -0.04412 0.03932 0.02870 -0.07496 45 3 Cu 1S -0.00153 0.00126 0.00004 0.00143 0.00088 46 2S 0.02393 -0.01588 -0.01185 -0.04379 -0.03104 47 3S -0.03269 0.03872 -0.01080 0.01458 -0.01490 48 4PX -0.00562 0.00082 0.00011 0.00395 -0.00083 49 4PY 0.00168 0.00317 0.00470 -0.00130 -0.00259 50 4PZ 0.00054 0.00264 0.00328 0.00248 0.00472 51 5PX 0.00381 0.00036 0.00160 -0.00612 -0.00274 52 5PY 0.00094 -0.00141 -0.00701 -0.00847 -0.00955 53 5PZ -0.00289 0.01117 -0.00613 0.00629 -0.01396 54 6PX 0.00717 0.00047 -0.00346 0.00956 -0.01069 55 6PY 0.01033 0.01318 0.01334 -0.00369 -0.00664 56 6PZ -0.01376 0.00921 -0.00088 -0.00355 0.00656 57 7D 0 -0.17725 -0.00178 -0.02927 -0.01405 0.12332 58 7D+1 0.05151 -0.08654 0.11596 0.01109 0.07563 59 7D-1 -0.01663 -0.20812 -0.06824 -0.06398 -0.26708 60 7D+2 0.13843 0.13238 -0.17786 0.01304 0.14218 61 7D-2 -0.00725 -0.09107 0.07797 0.30238 0.39220 62 8D 0 -0.05871 0.00009 -0.01006 -0.00391 0.04002 63 8D+1 0.01658 -0.02837 0.03975 0.00330 0.02449 64 8D-1 -0.00561 -0.07003 -0.02380 -0.02101 -0.08826 65 8D+2 0.04572 0.04418 -0.05975 0.00461 0.04793 66 8D-2 -0.00234 -0.03027 0.02491 0.10015 0.13082 67 4 Cu 1S -0.00143 0.00081 -0.00036 -0.00015 -0.00125 68 2S -0.03815 -0.00682 -0.00939 -0.03944 -0.00482 69 3S -0.11302 0.00904 -0.02537 -0.08821 -0.04015 70 4PX 0.00041 -0.00273 -0.00159 0.00991 -0.00235 71 4PY 0.00616 -0.00756 0.00882 0.02081 0.01130 72 4PZ -0.00542 0.00156 0.00751 -0.00229 0.00121 73 5PX 0.01927 -0.00991 0.01705 -0.04758 0.02674 74 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133 7 Cu 1S -0.00006 0.00049 -0.00006 0.00042 0.00023 134 2S 0.00168 -0.05522 0.00071 -0.04599 -0.03525 135 3S 0.00102 -0.14035 -0.00184 -0.05599 -0.04855 136 4PX -0.00163 0.00731 -0.00488 0.00387 0.00022 137 4PY -0.00096 0.00195 -0.00302 0.00498 0.00215 138 4PZ -0.00206 -0.00592 -0.00720 -0.00176 -0.00559 139 5PX 0.01274 -0.04780 0.02654 -0.01353 0.00237 140 5PY 0.00813 -0.00242 0.01689 -0.03348 -0.01697 141 5PZ 0.01758 0.03425 0.03993 0.00774 0.02740 142 6PX -0.02445 -0.02457 0.01575 -0.01538 0.01190 143 6PY -0.01490 -0.00133 0.01002 -0.01606 0.00297 144 6PZ -0.03612 0.01673 0.02400 -0.01200 0.02806 145 7D 0 -0.11717 0.02057 0.03059 -0.05514 0.12892 146 7D+1 -0.04188 -0.03786 -0.18100 0.00406 -0.17208 147 7D-1 0.12625 0.42958 0.27049 -0.06527 0.14250 148 7D+2 -0.06902 0.40511 -0.23970 0.19076 -0.06761 149 7D-2 0.11305 -0.25736 0.10985 0.03091 0.03387 150 8D 0 -0.03995 0.00672 0.01020 -0.01686 0.04182 151 8D+1 -0.01358 -0.01059 -0.05910 0.00078 -0.05700 152 8D-1 0.04183 0.14119 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-0.24376 59 7D-1 0.04131 0.19273 -0.10161 0.44243 -0.10318 60 7D+2 0.07769 -0.20991 0.32884 0.00443 -0.30331 61 7D-2 0.08069 0.06266 -0.17207 0.08703 0.22088 62 8D 0 0.00090 -0.10179 0.08627 0.00895 0.02610 63 8D+1 -0.09527 0.09214 0.08686 0.03702 -0.08000 64 8D-1 0.01465 0.06417 -0.03272 0.14449 -0.03280 65 8D+2 0.02549 -0.06836 0.10736 0.00268 -0.09852 66 8D-2 0.02692 0.02207 -0.05618 0.02911 0.07219 67 4 Cu 1S -0.00103 -0.00044 -0.00090 -0.00032 -0.00097 68 2S 0.00224 -0.01533 -0.02586 -0.02792 -0.00504 69 3S -0.07508 -0.00966 -0.00771 -0.02775 0.01181 70 4PX 0.00521 0.00339 0.00382 -0.00287 -0.00614 71 4PY 0.01460 -0.00016 0.01218 0.01395 0.00040 72 4PZ -0.00285 0.00031 0.00491 0.00420 0.00398 73 5PX -0.01997 -0.01085 -0.00573 0.01491 0.03011 74 5PY -0.05222 -0.01157 -0.02998 -0.04276 0.01189 75 5PZ 0.01733 -0.00835 -0.01752 -0.02389 -0.02584 76 6PX -0.01143 -0.00009 -0.00431 -0.01097 0.00259 77 6PY -0.00341 -0.02786 0.00288 -0.00659 -0.01760 78 6PZ 0.01665 -0.01848 0.01266 0.00444 -0.00721 79 7D 0 0.16795 0.06499 0.07315 -0.05346 0.09605 80 7D+1 -0.01375 0.01450 -0.00033 -0.04208 0.10005 81 7D-1 -0.12403 0.16274 0.00934 0.03277 0.20374 82 7D+2 -0.13071 -0.00578 0.00585 -0.06852 0.04678 83 7D-2 -0.09892 0.11962 -0.02504 -0.09268 -0.10760 84 8D 0 0.05277 0.01930 0.02341 -0.01554 0.03208 85 8D+1 -0.00372 0.00467 -0.00050 -0.01186 0.03206 86 8D-1 -0.03861 0.05055 0.00170 0.01080 0.06188 87 8D+2 -0.04003 -0.00155 0.00205 -0.02320 0.01583 88 8D-2 -0.03260 0.03735 -0.00886 -0.02894 -0.03464 89 5 Cu 1S -0.00034 -0.00014 -0.00112 0.00038 -0.00036 90 2S 0.02563 -0.00073 -0.01059 -0.00779 0.00615 91 3S 0.01089 -0.00899 -0.06962 -0.01206 -0.01293 92 4PX 0.00148 0.00106 -0.00027 0.00007 0.00016 93 4PY -0.00354 0.00076 0.00046 0.00272 0.00009 94 4PZ 0.00038 0.00140 -0.00035 -0.00123 -0.00132 95 5PX -0.00503 0.00036 0.01433 0.00533 -0.00681 96 5PY 0.00070 -0.00183 -0.00505 0.00035 -0.00811 97 5PZ 0.00320 -0.00338 -0.00829 -0.00422 -0.01357 98 6PX -0.01494 -0.00148 0.00399 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5PY -0.04099 -0.00077 -0.01368 -0.02613 -0.02456 119 5PZ 0.04114 -0.01337 0.03039 0.01566 0.02742 120 6PX -0.01932 -0.02715 -0.00893 -0.00824 -0.02018 121 6PY -0.00567 0.01214 -0.00411 -0.00211 0.01144 122 6PZ 0.00733 -0.01880 0.00183 0.01051 -0.01225 123 7D 0 -0.21977 -0.09293 -0.02335 -0.07143 0.02557 124 7D+1 0.04605 -0.11651 0.03455 -0.00376 -0.16781 125 7D-1 -0.04460 0.03502 0.00884 -0.04103 -0.12156 126 7D+2 -0.06315 -0.13313 0.04673 -0.01145 -0.14425 127 7D-2 0.13521 -0.03187 0.05055 -0.10357 -0.04380 128 8D 0 -0.06946 -0.02967 -0.00830 -0.02283 0.00939 129 8D+1 0.01437 -0.03601 0.00992 0.00126 -0.05113 130 8D-1 -0.01221 0.01080 0.00290 -0.01328 -0.04036 131 8D+2 -0.01989 -0.04102 0.01406 -0.00389 -0.04404 132 8D-2 0.04180 -0.00931 0.01598 -0.03186 -0.01567 133 7 Cu 1S 0.00144 0.00023 0.00275 0.00225 -0.00008 134 2S 0.01968 -0.00436 -0.04575 -0.01625 0.00102 135 3S 0.06497 0.01289 0.14011 0.05284 -0.01095 136 4PX -0.00029 -0.00889 -0.00130 0.00363 0.00630 137 4PY -0.00502 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0.00212 157 3S 0.04553 -0.00037 0.01034 0.02672 0.00234 158 4PX 0.00690 0.00376 0.00263 0.00826 0.00113 159 4PY 0.03915 0.00303 0.01884 0.02035 0.00226 160 4PZ -0.02063 0.00446 -0.01051 -0.01414 -0.00291 161 5PX 0.00745 -0.00474 0.00486 0.00057 0.00629 162 5PY -0.00217 -0.00256 0.00686 0.00535 0.00336 163 5PZ -0.00430 -0.00745 -0.00367 -0.00232 0.01183 164 9 O 1S 0.00209 0.00001 0.00042 0.00062 0.00014 165 2S -0.00611 -0.00005 -0.00180 -0.00226 -0.00022 166 3S -0.00922 0.00035 0.00271 -0.00096 -0.00117 167 4PX -0.02398 0.00606 -0.00453 -0.04143 0.03682 168 4PY -0.02887 0.00451 -0.00779 -0.00204 0.02894 169 4PZ 0.03023 0.01114 0.01063 0.03234 0.07380 170 5PX -0.01406 0.00343 -0.00366 -0.02111 0.01706 171 5PY -0.00857 0.00263 -0.00182 0.00095 0.01362 172 5PZ 0.01417 0.00627 0.00506 0.01560 0.03452 61 62 63 64 65 O O O O O EIGENVALUES -- -0.27423 -0.27109 -0.27025 -0.26502 -0.26486 1 1 Cu 1S 0.00066 -0.00122 -0.00026 0.00010 -0.00027 2 2S -0.00636 0.06783 0.01008 -0.03467 0.01885 3 3S 0.07723 0.05635 0.02517 -0.00185 -0.00077 4 4PX 0.00187 0.00299 0.00058 -0.00340 0.00526 5 4PY 0.00077 0.01018 0.00280 -0.00430 -0.00597 6 4PZ 0.00154 0.00719 0.00400 0.00362 0.00581 7 5PX -0.01191 -0.01807 0.00170 0.01352 -0.03237 8 5PY -0.02365 -0.03834 -0.00961 0.01019 0.03176 9 5PZ -0.01509 -0.01134 -0.02875 -0.02448 -0.02331 10 6PX -0.01775 -0.01328 -0.00778 0.00830 0.00201 11 6PY 0.00448 -0.01783 -0.00081 0.00174 0.01299 12 6PZ -0.02109 -0.00467 -0.00708 -0.01121 -0.00378 13 7D 0 -0.02103 0.15047 -0.29829 -0.31045 -0.16464 14 7D+1 -0.29936 -0.32842 -0.01759 0.03401 -0.20369 15 7D-1 0.00768 -0.26937 -0.06625 -0.10559 -0.02165 16 7D+2 0.26885 0.18431 0.18334 0.01387 -0.37895 17 7D-2 -0.06592 -0.06924 -0.28665 0.06221 -0.03327 18 8D 0 -0.00533 0.04890 -0.09683 -0.10134 -0.05453 19 8D+1 -0.09726 -0.10646 -0.00684 0.01142 -0.06648 20 8D-1 0.00231 -0.08862 -0.02187 -0.03467 -0.00689 21 8D+2 0.08886 0.05991 0.05845 0.00494 -0.12518 22 8D-2 -0.02134 -0.02270 -0.09336 0.02046 -0.01225 23 2 Cu 1S 0.00128 -0.00002 0.00005 -0.00226 0.00019 24 2S 0.01287 -0.00119 -0.00031 -0.08053 0.00457 25 3S 0.03971 -0.00022 0.00289 -0.07794 0.00431 26 4PX 0.00308 -0.01037 0.00233 0.00807 -0.00334 27 4PY -0.00391 -0.00640 0.00143 0.00571 -0.00187 28 4PZ 0.00209 -0.01550 0.00334 -0.00857 -0.00319 29 5PX -0.01309 0.03892 -0.02637 -0.02956 0.00355 30 5PY 0.00762 0.02424 -0.01651 -0.02814 0.00217 31 5PZ -0.01351 0.05868 -0.03802 0.03334 -0.00112 32 6PX 0.05081 0.01764 -0.00247 -0.00191 -0.00422 33 6PY -0.05574 0.01326 -0.00163 -0.00839 -0.00068 34 6PZ -0.02110 0.02877 -0.00351 0.00313 -0.00500 35 7D 0 -0.04411 0.02770 -0.02392 0.03673 -0.05760 36 7D+1 -0.02153 0.01908 -0.08740 0.19757 -0.06607 37 7D-1 -0.12634 -0.04325 0.15553 0.31470 0.10172 38 7D+2 -0.17663 0.03058 -0.12227 0.13565 -0.08766 39 7D-2 -0.07090 -0.03218 0.07847 -0.15341 0.08638 40 8D 0 -0.01321 0.00726 -0.00869 0.01118 -0.01845 41 8D+1 -0.00477 0.00613 -0.02789 0.06272 -0.02103 42 8D-1 -0.03900 -0.01331 0.05012 0.10031 0.03236 43 8D+2 -0.05672 0.00989 -0.03905 0.04296 -0.02776 44 8D-2 -0.02114 -0.00937 0.02574 -0.04969 0.02758 45 3 Cu 1S 0.00071 0.00122 0.00023 0.00012 0.00039 46 2S -0.01665 -0.06873 -0.01188 -0.03707 -0.01591 47 3S 0.03720 -0.06301 -0.02902 -0.00317 0.00180 48 4PX 0.00196 0.00839 0.00409 -0.00290 0.00107 49 4PY -0.00079 -0.00322 -0.00005 -0.00291 0.00968 50 4PZ -0.00065 0.00957 0.00310 0.00456 0.00205 51 5PX -0.00610 -0.01632 -0.02827 0.02342 0.00251 52 5PY -0.00705 0.01825 -0.00654 0.01043 -0.04918 53 5PZ 0.01644 -0.03947 -0.01134 -0.01337 -0.01382 54 6PX -0.00096 -0.00533 -0.00329 0.01201 -0.00133 55 6PY 0.01635 0.00613 -0.00603 0.00277 -0.01305 56 6PZ 0.01289 -0.02244 -0.00944 -0.00391 0.00829 57 7D 0 -0.06266 0.21395 0.04707 0.19626 0.12824 58 7D+1 -0.23835 0.41460 0.26580 -0.13995 0.00475 59 7D-1 0.11406 -0.00728 -0.19522 -0.02874 0.40035 60 7D+2 0.44140 -0.10001 0.13117 -0.19041 0.09062 61 7D-2 -0.17422 -0.20367 0.30547 -0.12498 0.19372 62 8D 0 -0.02085 0.06983 0.01636 0.06454 0.04288 63 8D+1 -0.07757 0.13518 0.08661 -0.04591 0.00096 64 8D-1 0.03809 -0.00257 -0.06220 -0.00896 0.13108 65 8D+2 0.14444 -0.03163 0.04256 -0.06221 0.03041 66 8D-2 -0.05536 -0.06670 0.09931 -0.04040 0.06462 67 4 Cu 1S -0.00079 -0.00132 0.00003 0.00061 0.00042 68 2S 0.00057 0.02888 0.02006 0.01616 0.02817 69 3S -0.03855 -0.04717 0.01707 0.02748 0.06092 70 4PX -0.00461 -0.00351 0.00154 0.00024 -0.00436 71 4PY 0.00969 -0.00489 -0.00187 0.01090 -0.00770 72 4PZ 0.00805 0.00144 -0.00451 -0.00096 -0.00329 73 5PX 0.02645 0.01469 -0.00274 0.00951 0.01876 74 5PY -0.04856 -0.01017 0.01380 -0.02310 0.04401 75 5PZ -0.03389 -0.00340 0.01204 -0.00378 0.01043 76 6PX -0.00079 0.00933 0.01186 -0.00326 -0.00767 77 6PY 0.01409 0.00166 0.00151 -0.00663 -0.01458 78 6PZ 0.01611 0.00676 -0.00393 0.00360 -0.00271 79 7D 0 -0.17185 -0.05242 0.13841 0.03891 0.08017 80 7D+1 0.01634 0.10182 -0.04627 0.08730 0.09330 81 7D-1 0.02352 0.06730 -0.14191 -0.16896 -0.11225 82 7D+2 0.02487 -0.03253 -0.01573 0.02959 0.18945 83 7D-2 -0.14967 -0.04995 0.00770 -0.08244 0.03921 84 8D 0 -0.05342 -0.01605 0.04244 0.01483 0.02784 85 8D+1 0.00504 0.03084 -0.01431 0.02702 0.02958 86 8D-1 0.00856 0.02184 -0.04343 -0.05359 -0.03512 87 8D+2 0.00599 -0.01198 -0.00435 0.00989 0.06120 88 8D-2 -0.04542 -0.01323 0.00266 -0.02654 0.01028 89 5 Cu 1S -0.00189 0.00006 0.00004 0.00107 -0.00004 90 2S 0.02212 -0.00133 -0.00072 -0.01889 0.00151 91 3S -0.06505 0.00073 -0.00030 -0.02295 0.00246 92 4PX 0.00267 -0.00054 -0.00011 -0.00311 0.00029 93 4PY 0.00165 -0.00023 0.00002 -0.00008 -0.00004 94 4PZ -0.00232 -0.00053 -0.00002 0.00217 -0.00008 95 5PX 0.01406 -0.00645 0.00026 0.01984 -0.00680 96 5PY -0.00929 -0.00362 -0.00030 0.01489 -0.00372 97 5PZ -0.00068 -0.00974 0.00026 -0.02102 -0.00603 98 6PX 0.00025 -0.00817 -0.00101 0.00671 -0.00123 99 6PY -0.01656 -0.00455 -0.00107 0.01294 -0.00047 100 6PZ 0.00864 -0.01264 -0.00134 -0.00979 -0.00080 101 7D 0 -0.01243 0.02477 0.07437 0.11764 0.14285 102 7D+1 -0.09137 -0.12849 0.08750 -0.26318 -0.03522 103 7D-1 -0.06946 0.20140 -0.18172 0.03120 -0.02110 104 7D+2 0.05022 -0.17290 0.12400 0.30066 -0.08266 105 7D-2 0.04610 0.07557 -0.11705 0.13468 -0.07580 106 8D 0 -0.00328 0.00814 0.02383 0.03941 0.04706 107 8D+1 -0.03121 -0.04230 0.02950 -0.08634 -0.01130 108 8D-1 -0.02318 0.06635 -0.06062 0.01100 -0.00754 109 8D+2 0.01651 -0.05697 0.04175 0.10000 -0.02687 110 8D-2 0.01626 0.02490 -0.03858 0.04482 -0.02529 111 6 Cu 1S -0.00112 0.00140 -0.00006 0.00055 -0.00057 112 2S -0.00602 -0.02949 -0.02144 0.01215 -0.02909 113 3S -0.02637 0.05058 -0.01883 0.01907 -0.06440 114 4PX -0.01377 0.00149 -0.00489 -0.00320 -0.00314 115 4PY 0.00495 0.00292 -0.00023 0.00909 0.00210 116 4PZ -0.00112 -0.00508 -0.00095 -0.00661 -0.00803 117 5PX 0.06510 -0.01457 0.01505 0.01596 0.01309 118 5PY -0.02068 0.01333 -0.00588 -0.02117 -0.02077 119 5PZ -0.00137 0.00617 0.00846 0.00933 0.04103 120 6PX -0.00836 0.00325 -0.00824 -0.00247 -0.00240 121 6PY -0.00233 0.00553 0.00097 -0.00505 0.00717 122 6PZ -0.00319 0.01025 0.01003 0.00313 -0.01393 123 7D 0 -0.02867 -0.01303 0.10137 -0.08015 -0.06274 124 7D+1 0.02992 -0.09187 0.04585 -0.03715 0.07115 125 7D-1 0.13303 -0.05336 0.02426 0.07062 -0.16925 126 7D+2 0.00734 0.04619 0.02731 -0.14507 0.05611 127 7D-2 -0.20720 0.09738 -0.16685 0.06159 -0.16160 128 8D 0 -0.00918 -0.00492 0.03069 -0.02653 -0.01771 129 8D+1 0.01039 -0.02984 0.01426 -0.01172 0.02250 130 8D-1 0.04103 -0.01393 0.00740 0.02282 -0.05598 131 8D+2 0.00235 0.01341 0.00806 -0.04484 0.01639 132 8D-2 -0.06370 0.02974 -0.05131 0.02107 -0.05213 133 7 Cu 1S 0.00029 0.00000 0.00003 0.00203 -0.00011 134 2S -0.00597 -0.00039 -0.00005 -0.00113 -0.00170 135 3S -0.01525 0.00132 0.00205 0.02848 -0.00273 136 4PX 0.00446 -0.00122 -0.00062 0.00582 0.00331 137 4PY 0.00196 -0.00067 -0.00021 0.00107 0.00212 138 4PZ -0.00652 -0.00126 -0.00081 -0.00369 0.00541 139 5PX -0.01676 -0.00936 -0.00040 -0.02119 -0.02093 140 5PY -0.02469 -0.00573 -0.00105 -0.00204 -0.01350 141 5PZ 0.02713 -0.01642 -0.00123 0.01097 -0.03384 142 6PX -0.00125 -0.00521 0.00007 0.00029 0.00424 143 6PY -0.01330 -0.00306 0.00006 0.00640 0.00233 144 6PZ 0.00098 -0.00822 -0.00051 -0.00195 0.00636 145 7D 0 0.09661 -0.24259 -0.03846 -0.06204 -0.23025 146 7D+1 -0.19688 0.10531 0.15978 -0.26243 -0.03754 147 7D-1 -0.09767 -0.03433 -0.24779 -0.05276 0.22093 148 7D+2 0.10317 0.11688 0.21673 0.10280 -0.09034 149 7D-2 0.22013 0.08715 -0.08631 0.00105 0.20098 150 8D 0 0.03194 -0.07721 -0.01307 -0.01992 -0.07338 151 8D+1 -0.06270 0.03287 0.05053 -0.08523 -0.01181 152 8D-1 -0.03073 -0.00996 -0.07803 -0.01749 0.07037 153 8D+2 0.03394 0.03634 0.06862 0.03335 -0.02878 154 8D-2 0.07106 0.02811 -0.02673 0.00067 0.06402 155 8 C 1S -0.00446 0.00024 -0.00006 -0.01103 0.00037 156 2S 0.00949 -0.00047 0.00012 0.02065 -0.00070 157 3S 0.00931 -0.00110 0.00032 0.03933 -0.00122 158 4PX 0.00671 0.00043 -0.00397 0.00155 -0.00470 159 4PY 0.01135 -0.00038 -0.00207 0.03402 -0.00362 160 4PZ -0.00940 0.00124 -0.00557 -0.01554 -0.00566 161 5PX -0.00525 -0.00755 0.00442 0.00387 0.00633 162 5PY -0.00347 -0.00461 0.00268 0.01196 0.00330 163 5PZ 0.00069 -0.01109 0.00634 -0.00711 0.00883 164 9 O 1S 0.00046 -0.00004 0.00000 0.00161 -0.00005 165 2S -0.00074 0.00011 0.00001 -0.00615 0.00019 166 3S -0.00343 0.00015 -0.00001 -0.00023 -0.00002 167 4PX -0.05174 -0.00086 -0.00792 0.00027 0.01932 168 4PY -0.00134 -0.00077 -0.00557 -0.02768 0.01189 169 4PZ 0.00798 -0.00344 -0.01284 0.01393 0.02676 170 5PX -0.02497 0.00227 -0.00462 -0.00047 0.00854 171 5PY 0.00001 0.00120 -0.00321 -0.00920 0.00524 172 5PZ 0.00415 0.00226 -0.00739 0.00539 0.01200 66 67 68 69 70 O O O O O EIGENVALUES -- -0.26371 -0.26277 -0.26212 -0.26065 -0.25826 1 1 Cu 1S -0.00144 0.00028 -0.00191 -0.00062 0.00040 2 2S 0.00346 -0.02728 0.02406 0.01429 -0.02576 3 3S -0.01224 -0.01035 -0.09597 -0.00663 0.01659 4 4PX -0.00221 -0.00208 -0.00024 -0.00503 0.00837 5 4PY 0.00174 -0.00340 -0.00034 0.00176 -0.00093 6 4PZ 0.00023 -0.00171 0.00307 0.00080 -0.00513 7 5PX 0.00906 0.00537 0.00562 0.01960 -0.04173 8 5PY -0.00740 0.00944 0.02795 -0.00804 0.00028 9 5PZ 0.00413 0.00204 0.00332 -0.00061 0.01796 10 6PX 0.00383 -0.00138 -0.01173 0.02009 -0.00719 11 6PY 0.01066 0.00793 0.00135 0.00987 -0.00522 12 6PZ -0.01408 -0.01046 0.00539 -0.01036 -0.00402 13 7D 0 0.01696 -0.07573 -0.20568 -0.02364 0.17216 14 7D+1 -0.04442 0.02327 0.08366 0.11807 -0.10136 15 7D-1 0.01652 0.07472 0.02540 -0.00654 0.02453 16 7D+2 0.16028 0.01451 0.02714 0.07455 -0.13937 17 7D-2 0.15237 0.01751 -0.02085 0.12303 -0.18676 18 8D 0 0.00526 -0.02423 -0.06769 -0.00750 0.05597 19 8D+1 -0.01321 0.00794 0.02847 0.03941 -0.03338 20 8D-1 0.00507 0.02417 0.00707 -0.00263 0.00720 21 8D+2 0.05321 0.00488 0.00930 0.02496 -0.04527 22 8D-2 0.05084 0.00644 -0.00503 0.04156 -0.06023 23 2 Cu 1S -0.00038 -0.00147 0.00000 0.00001 0.00012 24 2S -0.00651 -0.02142 -0.00096 0.00133 -0.05532 25 3S 0.04544 -0.10140 0.00093 -0.00034 -0.02530 26 4PX 0.00447 0.00126 -0.00244 -0.00311 0.00138 27 4PY -0.00017 -0.00178 -0.00147 -0.00171 0.00004 28 4PZ -0.00305 -0.00019 -0.00372 -0.00420 -0.00093 29 5PX -0.01923 -0.01857 0.01376 0.00450 -0.02537 30 5PY -0.01036 0.02569 0.00827 0.00212 0.00931 31 5PZ 0.01687 0.00223 0.02112 0.00506 0.01289 32 6PX 0.02370 0.01864 0.03985 -0.02781 -0.02009 33 6PY -0.03528 -0.01463 0.02345 -0.01582 0.00518 34 6PZ -0.00326 -0.00631 0.05765 -0.03986 0.01242 35 7D 0 0.01844 -0.08143 0.09409 -0.04905 -0.10122 36 7D+1 -0.07190 0.09884 -0.14794 -0.04740 -0.26932 37 7D-1 -0.01173 0.04985 0.20158 0.10290 0.05904 38 7D+2 0.06204 -0.09640 -0.20041 -0.06979 0.16939 39 7D-2 0.04482 -0.16279 0.04374 0.07104 -0.18147 40 8D 0 0.00635 -0.02540 0.02854 -0.01551 -0.03225 41 8D+1 -0.02110 0.03019 -0.04520 -0.01505 -0.08526 42 8D-1 -0.00405 0.01768 0.06177 0.03261 0.01968 43 8D+2 0.01836 -0.02787 -0.06125 -0.02215 0.05430 44 8D-2 0.01517 -0.05221 0.01352 0.02251 -0.05837 45 3 Cu 1S -0.00152 0.00026 0.00195 0.00067 0.00041 46 2S 0.00321 -0.02742 -0.02546 -0.01313 -0.02603 47 3S -0.01600 -0.01148 0.09365 0.00804 0.01729 48 4PX -0.00171 0.00167 0.00243 0.00332 0.00830 49 4PY 0.00248 -0.00107 0.00178 -0.00280 -0.00097 50 4PZ 0.00089 0.00393 0.00061 -0.00308 -0.00526 51 5PX 0.00285 -0.00257 0.01007 -0.01120 -0.03372 52 5PY -0.01291 0.00474 -0.01845 0.01322 0.00555 53 5PZ -0.00595 -0.01018 0.01874 0.01194 0.03053 54 6PX 0.00955 0.00582 0.00992 -0.01434 0.00225 55 6PY 0.01344 0.01192 -0.00178 -0.00638 0.00042 56 6PZ -0.00475 -0.00092 -0.00780 0.01994 0.00931 57 7D 0 0.16160 0.07513 -0.10259 -0.16963 -0.29624 58 7D+1 -0.09374 0.02259 0.01474 -0.02293 0.07505 59 7D-1 0.04775 0.00482 -0.02867 -0.05131 -0.02532 60 7D+2 0.11227 0.01463 0.09900 0.03293 0.07684 61 7D-2 0.09211 -0.08014 0.16770 -0.06156 0.01029 62 8D 0 0.05441 0.02500 -0.03524 -0.05676 -0.09625 63 8D+1 -0.03057 0.00757 0.00502 -0.00756 0.02374 64 8D-1 0.01625 0.00159 -0.00919 -0.01698 -0.00868 65 8D+2 0.03608 0.00479 0.03361 0.01114 0.02480 66 8D-2 0.03082 -0.02534 0.05374 -0.02134 0.00391 67 4 Cu 1S 0.00050 -0.00048 -0.00152 0.00270 0.00054 68 2S -0.02240 0.02702 0.00443 0.03169 0.01532 69 3S -0.00348 -0.03152 -0.04328 0.09909 0.03758 70 4PX 0.00060 -0.00359 0.00289 -0.00805 -0.00265 71 4PY -0.00117 0.00997 -0.00553 0.00236 0.00992 72 4PZ 0.00057 0.00041 -0.00317 0.00400 -0.00023 73 5PX 0.00447 0.01653 0.00055 0.03073 0.01963 74 5PY -0.00391 -0.01408 0.04923 -0.02829 -0.01323 75 5PZ -0.01129 0.01077 0.02619 -0.04258 -0.00769 76 6PX -0.00222 0.00304 0.01678 -0.00012 0.00070 77 6PY 0.02188 0.00472 0.01965 0.01874 -0.00462 78 6PZ 0.01820 0.01494 0.01266 -0.00892 -0.00232 79 7D 0 -0.01182 0.13561 0.03468 -0.04552 0.01942 80 7D+1 0.00206 0.02836 -0.01468 0.20887 0.07846 81 7D-1 0.10611 -0.02911 -0.01594 -0.04850 -0.11785 82 7D+2 -0.13345 0.00172 0.04692 -0.09540 0.02000 83 7D-2 -0.00483 -0.08538 -0.04329 0.06493 -0.07160 84 8D 0 -0.00464 0.04074 0.01181 -0.01499 0.00732 85 8D+1 -0.00025 0.00746 -0.00407 0.06386 0.02350 86 8D-1 0.03187 -0.00978 -0.00640 -0.01390 -0.03755 87 8D+2 -0.04080 0.00254 0.01582 -0.03009 0.00690 88 8D-2 0.00056 -0.02791 -0.01330 0.02126 -0.02359 89 5 Cu 1S -0.00054 -0.00103 0.00001 0.00000 0.00016 90 2S -0.03328 0.06010 -0.00046 0.00057 0.01292 91 3S -0.04800 0.14677 -0.00059 0.00093 0.00816 92 4PX -0.00443 0.01226 0.00258 0.00347 -0.00017 93 4PY 0.00369 -0.00259 0.00170 0.00205 -0.00461 94 4PZ 0.00145 -0.00739 0.00381 0.00492 0.00208 95 5PX 0.01903 -0.06121 -0.00684 -0.02765 0.00662 96 5PY -0.01547 0.02446 -0.00458 -0.01676 0.02955 97 5PZ -0.00741 0.03175 -0.01032 -0.03918 -0.01702 98 6PX 0.00322 -0.03823 -0.01541 -0.01009 0.00834 99 6PY -0.02701 0.01156 -0.00992 -0.00581 0.01698 100 6PZ 0.00977 0.02168 -0.02243 -0.01460 -0.01337 101 7D 0 0.10345 0.24964 -0.27123 0.56990 0.20836 102 7D+1 0.27570 0.59979 -0.19214 -0.21151 -0.01766 103 7D-1 0.52395 0.00481 0.46786 0.06758 0.18882 104 7D+2 0.31266 -0.24054 -0.27499 -0.28051 0.33643 105 7D-2 -0.24839 0.35310 0.32204 -0.23185 0.18667 106 8D 0 0.03393 0.08277 -0.08929 0.18816 0.06885 107 8D+1 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-0.04070 32 6PX 0.00696 -0.01439 0.03309 0.06115 -0.11536 33 6PY 0.03477 -0.00864 -0.00166 0.06763 -0.06551 34 6PZ -0.02042 -0.02082 -0.02257 -0.07993 -0.14993 35 7D 0 -0.14784 -0.16372 0.05845 0.00226 -0.00618 36 7D+1 -0.08152 0.05433 -0.05094 -0.01584 -0.04982 37 7D-1 -0.07318 -0.00716 -0.00653 -0.00544 0.06261 38 7D+2 -0.12160 0.06545 0.08261 0.00286 -0.05464 39 7D-2 -0.17368 0.07020 0.10174 0.01139 0.02725 40 8D 0 -0.04836 -0.05434 0.01943 0.00059 -0.00274 41 8D+1 -0.02604 0.01683 -0.01921 -0.00615 -0.01279 42 8D-1 -0.02438 -0.00040 -0.00344 -0.00416 0.01674 43 8D+2 -0.04058 0.02006 0.02811 -0.00003 -0.01394 44 8D-2 -0.05665 0.02416 0.03478 0.00514 0.00762 45 3 Cu 1S -0.00033 -0.00032 0.00061 0.00089 0.00843 46 2S 0.11316 -0.29996 -0.09610 0.01568 0.20976 47 3S 0.05556 -0.09423 -0.03011 0.05571 0.19620 48 4PX -0.00754 0.00802 -0.01333 -0.02461 0.01929 49 4PY -0.00038 -0.01254 0.00658 -0.04461 -0.02444 50 4PZ -0.00582 0.00806 0.01876 0.01167 0.01337 51 5PX 0.01947 -0.00297 0.04991 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-0.00523 -0.01391 112 2S -0.01869 -0.18877 0.03801 -0.13801 -0.26716 113 3S 0.03624 0.00031 0.02061 -0.04876 -0.24178 114 4PX 0.00687 -0.01901 -0.04304 -0.01511 0.00109 115 4PY -0.02146 0.01511 -0.00218 0.00392 -0.03416 116 4PZ 0.01970 -0.02073 0.02429 -0.02194 0.00125 117 5PX -0.00148 0.05149 0.12661 0.05130 -0.01372 118 5PY 0.04196 -0.01866 -0.01073 0.01522 0.14189 119 5PZ -0.02568 0.04619 -0.05037 0.06654 -0.02607 120 6PX 0.00897 0.02037 -0.02691 -0.00002 0.08826 121 6PY 0.01753 0.00945 0.01476 0.01442 -0.13760 122 6PZ -0.00012 0.02657 -0.01372 0.06524 0.17570 123 7D 0 0.22003 -0.02468 0.11587 -0.04791 0.01550 124 7D+1 0.08831 -0.00655 0.01634 -0.03791 -0.05225 125 7D-1 -0.21754 -0.11072 -0.01431 0.09109 -0.05272 126 7D+2 -0.02086 -0.01650 -0.11045 0.06987 -0.03094 127 7D-2 0.01400 -0.09739 -0.10872 -0.02052 0.00467 128 8D 0 0.07092 -0.00920 0.03553 -0.01314 0.00014 129 8D+1 0.02767 -0.00578 0.00822 -0.01054 -0.01719 130 8D-1 -0.07015 -0.03419 -0.00852 0.02729 -0.01020 131 8D+2 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0.00968 -0.01132 -0.05043 -0.01475 -0.11360 171 5PY 0.02836 -0.00778 0.03832 -0.02575 -0.06649 172 5PZ -0.01842 -0.01832 0.01840 0.00915 -0.16135 76 77 78 79 80 V V V V V EIGENVALUES -- -0.08686 -0.08315 -0.05700 -0.05078 -0.01964 1 1 Cu 1S 0.01285 0.00333 0.00024 -0.00136 0.00626 2 2S 0.25270 0.01862 0.01448 -0.02631 -0.02498 3 3S 0.27230 0.06458 0.00510 -0.00583 0.00088 4 4PX -0.03564 0.03219 0.01122 -0.04996 -0.03004 5 4PY -0.02874 -0.04318 -0.00060 -0.00036 -0.06100 6 4PZ -0.03455 -0.00263 0.01357 0.03682 -0.02913 7 5PX 0.14261 -0.12946 -0.04592 0.18323 0.13716 8 5PY 0.14310 0.13785 -0.01224 -0.00021 0.27999 9 5PZ 0.15566 0.00746 -0.02815 -0.13821 0.13146 10 6PX 0.06335 -0.00026 -0.05682 0.21873 0.18370 11 6PY 0.07931 0.08204 0.03060 -0.00464 0.42877 12 6PZ 0.07644 -0.01595 -0.11421 -0.12771 0.14875 13 7D 0 -0.00225 -0.00370 -0.00304 -0.02224 -0.01158 14 7D+1 0.01635 -0.01123 -0.03166 0.02101 -0.01420 15 7D-1 0.04485 0.02847 -0.02614 -0.02269 0.00382 16 7D+2 0.01519 -0.08467 -0.01094 0.00278 -0.00259 17 7D-2 0.03996 -0.00841 0.01731 0.03696 0.00070 18 8D 0 -0.00098 -0.00177 -0.00299 -0.00931 -0.00211 19 8D+1 0.00580 -0.00284 -0.00798 0.00640 -0.00329 20 8D-1 0.01432 0.00865 -0.00805 -0.00685 -0.00119 21 8D+2 0.00338 -0.02479 -0.00287 0.00242 0.00033 22 8D-2 0.01332 -0.00173 0.00465 0.01028 -0.00012 23 2 Cu 1S -0.00138 0.00066 -0.00533 0.00015 0.00022 24 2S -0.12908 -0.10231 -0.03216 0.00013 0.00229 25 3S 0.09186 0.16056 -0.09167 0.00230 0.00710 26 4PX -0.01072 -0.00599 0.03813 -0.03425 0.02084 27 4PY -0.01891 -0.03043 0.01576 -0.02114 0.01271 28 4PZ 0.01468 0.01750 -0.03447 -0.04703 0.03267 29 5PX 0.01553 0.02087 -0.17032 0.12499 -0.03752 30 5PY 0.04827 0.06534 -0.06710 0.07776 -0.02178 31 5PZ -0.02474 -0.04423 0.15110 0.16967 -0.06163 32 6PX -0.02612 0.06067 0.12580 -0.02877 -0.13342 33 6PY 0.02126 -0.07158 -0.26783 -0.01292 -0.07747 34 6PZ 0.03810 -0.01200 0.02073 -0.04735 -0.20116 35 7D 0 -0.02957 0.04299 0.01202 0.02913 0.07306 36 7D+1 -0.08503 0.04041 -0.02555 -0.02776 -0.01240 37 7D-1 -0.04715 -0.03290 0.01129 0.03057 -0.01622 38 7D+2 0.01753 -0.02417 0.03466 -0.03740 -0.01405 39 7D-2 -0.01799 0.08721 0.01103 -0.00015 -0.04014 40 8D 0 -0.00721 0.01297 0.00512 0.00966 0.02150 41 8D+1 -0.02233 0.01231 -0.00887 -0.00839 -0.00495 42 8D-1 -0.01162 -0.00837 0.00253 0.00895 -0.00291 43 8D+2 0.00552 -0.00601 0.01181 -0.01139 -0.00588 44 8D-2 -0.00458 0.02527 0.00617 -0.00065 -0.01098 45 3 Cu 1S 0.01119 0.00325 0.00029 0.00137 -0.00656 46 2S 0.21373 0.01837 0.01617 0.02486 0.01932 47 3S 0.23571 0.06137 0.00250 0.00874 -0.00683 48 4PX 0.01903 0.03033 -0.00369 0.05315 -0.03255 49 4PY 0.01389 -0.04352 -0.01093 0.00145 0.02296 50 4PZ 0.04981 -0.00328 -0.01349 -0.03196 -0.06330 51 5PX -0.09368 -0.10800 -0.00186 -0.19614 0.14967 52 5PY -0.04506 0.14867 0.01998 -0.00450 -0.10701 53 5PZ -0.20809 0.03241 0.05526 0.11563 0.29106 54 6PX -0.04837 -0.01370 0.04988 -0.20479 0.19433 55 6PY 0.00699 0.07083 0.10050 0.01483 -0.19946 56 6PZ -0.09977 -0.04090 0.06277 0.14359 0.41012 57 7D 0 0.05575 -0.03241 -0.00710 -0.03984 -0.00016 58 7D+1 0.02430 0.05189 -0.02573 0.00842 0.01029 59 7D-1 0.00551 -0.05924 -0.03382 0.01262 0.01140 60 7D+2 0.03656 -0.00154 -0.00105 0.02988 -0.00489 61 7D-2 0.00335 -0.03044 0.01468 -0.01471 0.01040 62 8D 0 0.01778 -0.00840 -0.00115 -0.01311 0.00055 63 8D+1 0.00852 0.01539 -0.00775 0.00417 0.00388 64 8D-1 0.00091 -0.01755 -0.00933 0.00276 0.00186 65 8D+2 0.01065 -0.00061 -0.00196 0.00982 -0.00008 66 8D-2 0.00109 -0.00924 0.00296 -0.00215 0.00102 67 4 Cu 1S 0.00201 -0.00525 0.00289 -0.00365 0.00304 68 2S -0.00253 -0.16370 0.08439 -0.01179 -0.04180 69 3S 0.08802 -0.03205 -0.04135 -0.13997 0.13045 70 4PX -0.02555 -0.01308 -0.03089 -0.04034 -0.01344 71 4PY 0.00265 0.04048 0.00926 -0.02587 0.05223 72 4PZ -0.03261 0.00005 0.03467 0.03024 -0.00717 73 5PX 0.09542 0.05616 0.13121 0.15381 0.06073 74 5PY 0.04693 -0.10847 -0.06848 0.08616 -0.14970 75 5PZ 0.11572 -0.03109 -0.11050 -0.10376 0.05113 76 6PX 0.00324 -0.04923 -0.05041 -0.02862 0.02728 77 6PY -0.06504 -0.01524 0.11418 -0.12617 0.17436 78 6PZ 0.01240 0.03827 0.09043 -0.00989 0.11450 79 7D 0 0.02329 0.03461 -0.03297 0.00307 0.00372 80 7D+1 0.00383 0.04618 -0.03700 -0.01110 -0.01371 81 7D-1 -0.06115 -0.04313 -0.05082 0.01733 0.01621 82 7D+2 0.06757 0.02911 0.07780 -0.03185 0.00292 83 7D-2 -0.04846 0.01076 0.08633 -0.02075 -0.04650 84 8D 0 0.00892 0.01295 -0.00761 0.00316 -0.00212 85 8D+1 0.00023 0.00952 -0.00746 -0.00150 -0.00510 86 8D-1 -0.01714 -0.01063 -0.00747 0.00415 0.00650 87 8D+2 0.01822 0.01191 0.01188 -0.00750 -0.00074 88 8D-2 -0.01684 -0.00155 0.02066 -0.00771 -0.01191 89 5 Cu 1S 0.00016 0.01051 -0.00874 0.00018 -0.00011 90 2S -0.06390 0.21730 -0.09750 0.00110 -0.00207 91 3S -0.04153 0.23858 -0.23693 0.00596 0.00096 92 4PX -0.00489 -0.03546 0.04180 -0.03054 -0.00232 93 4PY 0.01324 0.02791 0.03575 -0.01855 -0.00258 94 4PZ 0.00325 0.01271 -0.04557 -0.04166 -0.00374 95 5PX -0.01113 0.16371 -0.15051 0.11021 0.00909 96 5PY -0.05195 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-0.04779 116 4PZ 0.02840 -0.00932 0.01199 -0.04086 0.01566 117 5PX -0.06919 0.08804 0.16577 -0.12935 -0.04146 118 5PY -0.08959 -0.08571 -0.04393 -0.06635 0.15796 119 5PZ -0.13037 0.01378 -0.04449 0.15172 -0.01998 120 6PX -0.00655 -0.04574 -0.13933 -0.03881 0.14086 121 6PY -0.03073 -0.01528 0.06553 0.07957 -0.07692 122 6PZ -0.01050 0.04251 -0.03696 -0.09069 0.13508 123 7D 0 -0.03544 0.01021 0.08738 0.02392 0.03775 124 7D+1 -0.05033 0.00178 -0.09340 -0.01661 0.00426 125 7D-1 0.08184 0.03957 -0.01562 0.01782 -0.01714 126 7D+2 -0.01733 -0.03294 0.00361 -0.00901 -0.01445 127 7D-2 0.03157 0.05793 0.04656 0.02006 0.02626 128 8D 0 -0.01305 -0.00132 0.01962 0.00846 0.00863 129 8D+1 -0.01321 -0.00220 -0.01563 -0.00537 0.00090 130 8D-1 0.02299 0.01488 -0.00725 0.00213 -0.00203 131 8D+2 -0.00434 -0.00466 0.00167 -0.00222 -0.00485 132 8D-2 0.00862 0.01610 0.00838 0.00434 0.01040 133 7 Cu 1S -0.00660 0.01122 0.00077 0.00007 0.00014 134 2S -0.26901 0.16703 0.03595 -0.00067 0.00154 135 3S -0.08161 0.24862 -0.18748 0.00875 0.00327 136 4PX 0.00504 0.04612 -0.01415 0.02734 0.03414 137 4PY -0.01178 -0.04937 -0.02982 0.01688 0.02059 138 4PZ -0.00106 -0.01119 0.02350 0.03783 0.04888 139 5PX 0.03972 -0.16760 0.02616 -0.10648 -0.08246 140 5PY 0.03726 0.16731 0.11735 -0.06666 -0.04889 141 5PZ -0.02982 0.04565 -0.07306 -0.15001 -0.11462 142 6PX 0.01755 -0.07362 0.05709 0.05009 -0.03739 143 6PY -0.00808 0.08610 0.10536 0.03152 -0.02114 144 6PZ -0.00511 0.01181 -0.07908 0.08336 -0.04447 145 7D 0 -0.02851 -0.01060 -0.00314 0.04496 -0.03245 146 7D+1 -0.06104 -0.01974 0.02022 -0.01424 0.03008 147 7D-1 -0.02455 0.02500 -0.01506 0.00055 -0.03147 148 7D+2 0.01317 0.02834 -0.03195 -0.01479 0.03856 149 7D-2 -0.03811 -0.03164 0.00203 -0.02075 0.00126 150 8D 0 -0.00958 -0.00367 -0.00090 0.01430 -0.01214 151 8D+1 -0.01525 -0.00646 0.00766 -0.00505 0.00959 152 8D-1 -0.00750 0.00802 -0.00125 0.00084 -0.00929 153 8D+2 0.00041 0.00909 -0.00806 -0.00543 0.01239 154 8D-2 -0.01222 -0.01050 -0.00162 -0.00630 0.00143 155 8 C 1S -0.01410 -0.02133 0.01693 -0.00048 -0.00016 156 2S 0.01936 0.03746 -0.03052 0.00086 0.00013 157 3S 0.13702 0.12452 -0.12086 0.00420 0.00089 158 4PX 0.02402 0.08907 0.30966 -0.11501 0.11692 159 4PY 0.00463 0.01377 -0.14827 -0.06320 0.06773 160 4PZ -0.05037 -0.06415 -0.15557 -0.15766 0.16521 161 5PX 0.02659 0.04150 0.16368 -0.05971 0.07298 162 5PY 0.02134 0.02295 -0.08128 -0.03305 0.04270 163 5PZ -0.04182 -0.03728 -0.08082 -0.08181 0.10232 164 9 O 1S 0.00638 0.00549 -0.00471 0.00026 0.00019 165 2S -0.01842 -0.01578 0.01153 -0.00057 -0.00066 166 3S -0.02823 -0.02137 0.02844 -0.00187 -0.00047 167 4PX -0.02504 -0.08790 -0.26100 0.10522 -0.09643 168 4PY -0.00734 -0.00354 0.11923 0.05773 -0.05683 169 4PZ 0.05962 0.05863 0.13372 0.14508 -0.13744 170 5PX -0.01906 -0.05835 -0.18439 0.08096 -0.07849 171 5PY -0.00055 -0.00340 0.08198 0.04478 -0.04575 172 5PZ 0.04071 0.03951 0.09561 0.11232 -0.11179 81 82 83 84 85 V V V V V EIGENVALUES -- -0.01667 -0.00818 -0.00544 0.01182 0.01540 1 1 Cu 1S 0.00006 -0.00746 -0.00081 -0.00278 -0.00233 2 2S 0.07075 -0.08729 -0.04738 -0.06959 -0.05155 3 3S -0.02090 -0.11383 -0.03855 -0.33426 -0.32988 4 4PX 0.00526 -0.00097 -0.01804 -0.00301 0.05123 5 4PY 0.00573 0.02389 0.03155 -0.01013 -0.01245 6 4PZ 0.02548 0.02309 -0.04943 0.01347 0.00236 7 5PX 0.00539 -0.00352 0.08468 0.00784 -0.22862 8 5PY 0.00298 -0.16840 -0.15010 0.06520 0.06125 9 5PZ -0.07897 -0.14022 0.22531 -0.06095 0.00164 10 6PX 0.03320 0.04990 0.20777 -0.22915 -0.58221 11 6PY -0.08319 -0.25280 -0.27623 0.46328 0.23765 12 6PZ -0.13422 -0.20110 0.46549 -0.28025 0.08184 13 7D 0 -0.01281 -0.01158 -0.00134 0.00458 0.00586 14 7D+1 -0.04909 0.00169 -0.02054 0.00122 0.01734 15 7D-1 0.00266 0.05496 0.00694 0.00496 -0.01396 16 7D+2 0.01757 -0.02018 -0.00160 0.02216 -0.01414 17 7D-2 -0.01123 0.01114 0.01501 0.03178 0.01175 18 8D 0 -0.00474 -0.00320 0.00334 -0.00133 0.00108 19 8D+1 -0.01122 0.00102 -0.00420 0.00084 -0.00044 20 8D-1 -0.00119 0.01348 0.00283 0.00020 -0.00282 21 8D+2 0.00130 -0.00615 0.00151 0.00494 -0.00504 22 8D-2 -0.00399 0.00284 0.00331 0.00476 -0.00113 23 2 Cu 1S -0.00439 0.00666 0.00036 -0.00073 -0.00004 24 2S -0.06780 0.05359 0.00201 0.02969 -0.00008 25 3S -0.21293 0.35368 0.02043 0.36595 0.00794 26 4PX 0.06437 -0.00286 0.02319 0.00141 0.00226 27 4PY -0.02971 -0.06038 0.00973 0.00196 0.00112 28 4PZ -0.03166 0.02279 0.03493 -0.00188 0.00261 29 5PX -0.19102 0.01497 -0.08383 -0.09118 0.00031 30 5PY 0.06146 0.24259 -0.03376 0.03222 0.00313 31 5PZ 0.10575 -0.09632 -0.12913 0.04982 0.00438 32 6PX -0.25317 0.03578 0.05467 0.13123 0.01118 33 6PY 0.01793 0.41594 0.06307 -0.22105 0.00701 34 6PZ 0.15952 -0.19473 0.06391 0.00051 0.00312 35 7D 0 -0.01199 -0.01405 -0.00503 0.01979 0.00540 36 7D+1 0.00524 -0.00663 -0.02645 -0.02997 -0.01313 37 7D-1 -0.01466 -0.01025 0.04318 0.00193 0.01931 38 7D+2 -0.02605 -0.00699 -0.03573 0.04037 -0.01645 39 7D-2 -0.01114 -0.01563 0.01863 0.03051 0.00585 40 8D 0 -0.00366 -0.00476 -0.00115 0.00589 0.00146 41 8D+1 0.00268 -0.00392 -0.00630 -0.00806 -0.00234 42 8D-1 -0.00252 -0.00741 0.00975 -0.00081 0.00336 43 8D+2 -0.00724 -0.00504 -0.00857 0.01016 -0.00297 44 8D-2 -0.00472 -0.00219 0.00434 0.01007 0.00084 45 3 Cu 1S -0.00011 -0.00737 -0.00019 -0.00273 0.00224 46 2S 0.07054 -0.09575 0.03656 -0.06986 0.04844 47 3S -0.02363 -0.12103 0.02579 -0.32393 0.31364 48 4PX -0.01994 -0.02389 -0.02580 -0.00779 -0.02515 49 4PY -0.00943 0.01399 -0.05517 -0.01539 0.02799 50 4PZ -0.01493 -0.01309 -0.01161 0.00319 0.03678 51 5PX 0.06284 0.15507 0.11991 0.02709 0.12350 52 5PY 0.03609 -0.08937 0.25255 0.08575 -0.12191 53 5PZ 0.01973 0.10420 0.05725 -0.01778 -0.15947 54 6PX 0.14959 0.24384 0.24069 -0.04681 0.40046 55 6PY -0.01682 -0.16715 0.50798 0.60070 -0.30586 56 6PZ 0.05593 0.09458 0.14478 0.03251 -0.35264 57 7D 0 -0.01213 0.01817 -0.00429 0.03117 -0.00331 58 7D+1 -0.04166 0.03468 0.01154 -0.00497 -0.01476 59 7D-1 -0.00958 -0.01770 0.01537 0.00212 0.00813 60 7D+2 0.02749 0.03086 -0.01278 0.01383 0.02020 61 7D-2 -0.01653 -0.03114 -0.00578 0.01915 -0.01566 62 8D 0 -0.00446 0.00434 -0.00037 0.00613 0.00379 63 8D+1 -0.00959 0.00954 0.00176 -0.00205 -0.00168 64 8D-1 -0.00397 -0.00463 0.00092 0.00119 0.00349 65 8D+2 0.00354 0.00704 -0.00544 0.00108 0.00293 66 8D-2 -0.00525 -0.00767 -0.00366 0.00174 -0.00097 67 4 Cu 1S 0.00017 0.00482 -0.00244 0.00266 -0.00118 68 2S -0.00859 0.03182 -0.02619 0.05125 -0.03199 69 3S -0.07508 0.17189 -0.58712 0.23987 -0.38479 70 4PX 0.01304 -0.02998 -0.01959 -0.01832 -0.01906 71 4PY -0.00769 0.00903 -0.03112 -0.00024 0.01082 72 4PZ -0.01781 -0.05461 -0.01945 -0.00182 0.01941 73 5PX -0.00563 0.14344 0.15534 0.03281 0.13380 74 5PY 0.00861 -0.06772 0.20000 0.04469 -0.02967 75 5PZ 0.05971 0.22036 0.15511 0.06869 -0.05323 76 6PX 0.03329 0.14942 0.13562 0.09822 0.19279 77 6PY -0.01486 -0.11248 -0.33353 0.18431 -0.05131 78 6PZ 0.01477 0.33387 0.11622 0.52487 0.02801 79 7D 0 0.04382 0.02285 -0.05497 -0.04017 0.00420 80 7D+1 -0.02292 0.00477 -0.03677 0.02670 0.02155 81 7D-1 0.01416 0.00887 -0.06719 0.04556 0.00855 82 7D+2 -0.01246 0.02621 -0.05156 -0.07036 -0.05483 83 7D-2 0.02234 0.02916 0.02539 -0.01022 0.04402 84 8D 0 0.01336 0.00959 -0.01223 -0.01107 0.00287 85 8D+1 -0.00926 0.00245 -0.01030 0.00701 0.00333 86 8D-1 0.00357 -0.00146 -0.01817 0.00539 0.00243 87 8D+2 -0.00036 0.00776 -0.01070 -0.01183 -0.01092 88 8D-2 0.00722 0.00186 0.00041 -0.00056 0.00937 89 5 Cu 1S 0.00978 -0.00376 -0.00022 0.00005 -0.00004 90 2S 0.02494 -0.14871 -0.01045 0.08434 -0.00059 91 3S 0.18923 0.06068 0.00431 0.63345 0.00913 92 4PX -0.05245 -0.00979 0.00058 0.02564 -0.03509 93 4PY 0.06099 0.00809 0.00214 0.01927 -0.02089 94 4PZ 0.01077 0.00406 0.00261 -0.02375 -0.05259 95 5PX 0.23668 -0.05101 0.01294 -0.17535 0.17065 96 5PY -0.26398 -0.00920 0.00529 -0.04995 0.10331 97 5PZ -0.05319 0.03233 0.02327 0.13239 0.25817 98 6PX 0.34998 0.06900 0.01289 -0.50632 0.44494 99 6PY -0.26731 -0.07636 -0.00671 -0.42635 0.25702 100 6PZ -0.12597 -0.02587 0.00200 0.51169 0.66776 101 7D 0 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0.00846 0.00304 0.00360 -0.01955 -0.00086 7 5PX 0.07001 -0.00027 -0.10225 -0.11826 -0.04569 8 5PY 0.02261 0.04053 -0.05622 -0.06059 0.06738 9 5PZ -0.04076 0.03220 0.03177 0.08936 0.04782 10 6PX 0.36546 0.07332 -0.22048 -1.12494 0.39699 11 6PY 0.86020 0.16857 0.15056 0.20842 0.12027 12 6PZ -0.08103 0.58289 0.64827 0.07449 0.73889 13 7D 0 0.03511 -0.05384 -0.03111 -0.00772 -0.00334 14 7D+1 -0.00764 0.01008 -0.01345 0.01181 -0.03502 15 7D-1 -0.01545 -0.02339 -0.02455 0.01959 -0.00688 16 7D+2 0.02482 0.00930 0.01861 0.04817 -0.02984 17 7D-2 -0.03190 -0.04054 0.02814 0.00711 -0.01248 18 8D 0 0.00938 -0.01214 -0.00586 0.00197 0.00136 19 8D+1 -0.00429 0.00072 -0.00288 0.00062 -0.01123 20 8D-1 -0.00746 -0.00649 -0.00771 0.00309 -0.00333 21 8D+2 0.00848 0.00105 0.00603 0.00788 -0.00705 22 8D-2 -0.00646 -0.00719 0.00419 0.00109 -0.00686 23 2 Cu 1S -0.00343 0.00387 -0.00009 0.00324 -0.00007 24 2S -0.08608 0.17133 0.12750 -0.06756 0.00357 25 3S -0.52901 2.25826 1.93549 -1.16271 -0.20649 26 4PX 0.01594 0.01121 0.01428 -0.00184 -0.00452 27 4PY 0.01654 -0.01251 0.01082 -0.00751 -0.00003 28 4PZ -0.01781 -0.00235 -0.01432 0.00479 0.00354 29 5PX -0.01552 -0.11874 -0.08239 0.00445 0.05681 30 5PY 0.03514 -0.03414 -0.11038 0.11523 0.00119 31 5PZ -0.00527 0.09457 0.10220 -0.05437 -0.04094 32 6PX 0.35100 -0.30267 -0.21184 0.64223 -0.58585 33 6PY 0.51384 0.47711 -0.10042 0.69604 0.36827 34 6PZ -0.44918 0.00799 0.20573 -0.75757 0.21025 35 7D 0 -0.00435 -0.00010 0.00467 0.01263 0.02586 36 7D+1 0.00670 0.00746 0.02933 0.03589 0.05581 37 7D-1 0.04664 0.02136 0.00899 0.02644 -0.00784 38 7D+2 0.03126 0.01197 -0.01167 0.00464 -0.02746 39 7D-2 -0.03974 -0.01532 -0.00017 0.00000 0.04161 40 8D 0 0.00013 0.00015 -0.00132 0.00307 0.00742 41 8D+1 0.00523 0.00023 0.00339 0.00815 0.01934 42 8D-1 0.01471 0.00190 0.00216 0.00462 -0.00273 43 8D+2 0.00853 0.00139 -0.00205 0.00016 -0.01087 44 8D-2 -0.01026 -0.00116 -0.00365 0.00132 0.01207 45 3 Cu 1S -0.00153 0.00144 -0.00121 0.00073 -0.00162 46 2S -0.10580 -0.00676 -0.06174 0.00968 -0.08725 47 3S -0.68111 0.00615 -0.53325 -0.06161 -1.05022 48 4PX -0.01261 0.00041 -0.00149 0.02110 0.01271 49 4PY 0.00366 -0.00917 0.00575 0.01089 -0.01106 50 4PZ 0.00093 0.00448 -0.02380 -0.02069 -0.01763 51 5PX 0.05461 -0.04129 -0.05115 -0.10259 -0.08208 52 5PY 0.01494 0.01815 -0.02451 -0.04720 0.04154 53 5PZ -0.05845 -0.02524 0.10717 0.10853 -0.01039 54 6PX -0.07181 -0.50719 -0.66874 -0.63759 -0.53104 55 6PY 0.58811 -0.17778 -0.13979 0.54462 -0.42270 56 6PZ -0.72386 -0.26819 -0.05139 0.81120 -0.54993 57 7D 0 -0.03494 -0.00480 0.03097 0.03413 -0.03046 58 7D+1 -0.01626 -0.03035 -0.03838 -0.01109 -0.01025 59 7D-1 0.03387 0.01758 -0.01532 0.03693 -0.03332 60 7D+2 0.00926 -0.04371 -0.01217 0.01908 0.00220 61 7D-2 0.02104 -0.04521 0.00275 -0.00466 -0.01022 62 8D 0 -0.00869 -0.00086 0.00529 0.00355 -0.01251 63 8D+1 -0.00829 -0.00767 -0.01044 -0.00179 -0.00469 64 8D-1 0.00801 0.00141 -0.00110 0.00606 -0.00721 65 8D+2 0.00226 -0.00990 -0.00365 0.00491 0.00132 66 8D-2 0.00811 -0.00902 0.00172 0.00159 -0.00200 67 4 Cu 1S 0.00092 -0.00446 0.00042 0.00233 0.00000 68 2S 0.08106 -0.09930 0.04362 0.06009 -0.06088 69 3S 1.13389 -0.90302 0.91827 0.28515 -0.69610 70 4PX 0.01462 0.02217 0.00608 0.01081 -0.00341 71 4PY -0.00891 0.00596 -0.00907 -0.00504 0.01353 72 4PZ 0.02315 0.01890 -0.00049 -0.01962 -0.00562 73 5PX -0.05143 -0.08279 -0.01958 -0.05211 0.06403 74 5PY 0.11555 -0.07039 0.04180 0.07747 -0.00799 75 5PZ -0.15456 -0.00240 0.01587 0.07858 0.09648 76 6PX 0.08389 -0.06033 0.26089 -0.19544 0.33015 77 6PY 0.21303 -0.17758 -0.27514 0.27037 -0.38366 78 6PZ 0.22250 0.01492 0.26606 0.28247 0.26913 79 7D 0 -0.00920 -0.00993 -0.02073 -0.02125 -0.00691 80 7D+1 -0.02727 0.00739 -0.03774 0.01343 0.00304 81 7D-1 -0.00500 0.00709 0.02896 -0.02126 0.01505 82 7D+2 -0.03982 0.00947 0.02159 -0.00163 -0.02280 83 7D-2 0.03786 0.03716 -0.00609 0.04464 0.01051 84 8D 0 -0.00225 -0.00076 -0.00513 0.00002 0.00215 85 8D+1 -0.00466 -0.00124 -0.00842 0.00276 0.00207 86 8D-1 -0.00223 0.00487 0.00985 -0.00766 0.00060 87 8D+2 -0.01449 0.00361 0.00307 -0.00387 -0.00346 88 8D-2 0.00934 0.00482 -0.00111 0.00738 -0.00125 89 5 Cu 1S -0.00074 0.00059 -0.00174 0.00313 -0.00057 90 2S -0.07248 0.02485 -0.10671 0.07380 0.09322 91 3S -0.16568 0.42140 -0.81282 1.03392 1.08814 92 4PX 0.01230 -0.00169 -0.00161 -0.01688 -0.00009 93 4PY 0.01972 0.01982 -0.02495 0.00218 -0.01556 94 4PZ -0.01567 -0.00732 0.01141 0.01019 0.00701 95 5PX -0.05005 -0.01438 0.06441 0.02030 -0.07137 96 5PY -0.07138 -0.15922 0.07490 0.03675 0.08921 97 5PZ 0.05826 0.07640 -0.07513 -0.02662 0.01082 98 6PX 0.31148 0.04320 0.88830 -0.33689 -0.58933 99 6PY -0.34973 -0.51215 0.27118 0.00349 0.87078 100 6PZ -0.08662 0.17848 -0.73063 0.25610 0.04232 101 7D 0 -0.00530 0.03168 0.00668 -0.00065 -0.00801 102 7D+1 0.02132 0.01302 0.02582 0.01541 -0.01342 103 7D-1 -0.00773 0.01212 -0.00900 0.01867 0.00923 104 7D+2 -0.02545 0.02634 -0.02131 0.00266 0.01064 105 7D-2 -0.00261 0.04090 0.01501 -0.01512 -0.01869 106 8D 0 -0.00213 0.00654 0.00485 -0.00372 -0.00131 107 8D+1 0.00776 0.00104 0.00645 -0.00216 -0.00834 108 8D-1 -0.00239 0.00040 -0.00410 0.00305 0.00274 109 8D+2 -0.00934 0.00497 -0.00432 0.00104 0.00715 110 8D-2 -0.00173 0.01007 0.00996 -0.00769 -0.00388 111 6 Cu 1S 0.00068 -0.00443 0.00048 0.00250 -0.00001 112 2S 0.07925 -0.10039 0.04374 0.06227 -0.05770 113 3S 1.09800 -0.93816 0.92421 0.27584 -0.66158 114 4PX -0.01015 -0.00791 0.00614 0.02310 -0.00171 115 4PY -0.02482 -0.01313 -0.00862 0.00219 0.01421 116 4PZ -0.01221 -0.02541 -0.00034 -0.00159 -0.00262 117 5PX 0.06603 -0.01320 -0.03557 -0.11948 -0.04703 118 5PY 0.19007 -0.02375 0.02923 0.03950 -0.07631 119 5PZ 0.01033 0.10010 -0.00880 -0.02008 -0.07004 120 6PX -0.22125 0.00788 -0.01331 -0.41833 0.05920 121 6PY 0.02066 -0.13313 -0.44678 0.11809 -0.54005 122 6PZ -0.23251 0.12734 -0.12625 -0.07044 -0.11849 123 7D 0 0.00868 0.03929 0.00637 0.04180 0.00624 124 7D+1 0.00400 0.00311 -0.02751 -0.00516 0.02070 125 7D-1 -0.06312 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-0.73169 145 7D 0 0.02439 -0.01323 0.00829 -0.01594 0.00372 146 7D+1 0.02852 0.03456 0.00653 -0.05788 -0.01070 147 7D-1 0.00681 0.01811 -0.01846 -0.01116 0.01030 148 7D+2 0.00206 -0.02225 -0.01415 0.02238 0.02004 149 7D-2 0.03152 -0.03438 0.02490 -0.01401 -0.00164 150 8D 0 0.00910 -0.00106 0.00150 -0.00214 0.00284 151 8D+1 0.00410 0.01191 0.00523 -0.01330 -0.00118 152 8D-1 0.00304 0.00487 -0.00419 -0.00236 0.00754 153 8D+2 0.00619 -0.00612 -0.00637 0.00642 0.00943 154 8D-2 0.01177 -0.00554 0.00494 -0.00114 -0.00110 155 8 C 1S 0.02515 0.00452 -0.00692 0.01898 -0.00589 156 2S -0.05084 -0.02717 0.01945 -0.04524 -0.00817 157 3S -0.16740 -0.01072 0.04704 -0.13209 0.13019 158 4PX 0.05703 0.08738 0.01781 0.10417 -0.03932 159 4PY -0.05970 -0.05601 0.00999 -0.07593 0.01271 160 4PZ -0.00908 -0.03332 -0.01845 -0.03516 0.02128 161 5PX 0.05462 0.08429 0.01173 0.12304 -0.01414 162 5PY -0.08178 0.00094 0.00912 -0.04872 0.09066 163 5PZ -0.00148 -0.05878 -0.01335 -0.06256 -0.02736 164 9 O 1S -0.00909 0.01033 -0.00055 -0.00093 0.00351 165 2S 0.02838 -0.02974 0.00150 0.00192 -0.01356 166 3S 0.03135 -0.04049 0.00625 0.00893 0.00168 167 4PX -0.03469 -0.04225 -0.01214 -0.04100 0.01300 168 4PY 0.04716 0.03293 0.00675 0.02994 -0.00678 169 4PZ 0.00090 0.01350 0.00690 0.01435 -0.00684 170 5PX -0.03365 -0.04134 -0.01008 -0.04930 0.01097 171 5PY 0.02693 0.03676 0.00082 0.03092 -0.00848 172 5PZ 0.00895 0.01207 0.00791 0.01967 -0.00455 91 92 93 94 95 V V V V V EIGENVALUES -- 0.04357 0.04462 0.04842 0.05535 0.05689 1 1 Cu 1S 0.00101 -0.00149 -0.00168 -0.00020 0.00020 2 2S 0.13079 -0.03779 -0.05164 -0.03400 0.03410 3 3S 2.09922 -0.71117 -0.54630 -0.43442 0.81662 4 4PX 0.00301 0.02114 -0.00402 0.00252 0.00697 5 4PY -0.03657 0.01484 -0.00009 0.01037 -0.01371 6 4PZ -0.01352 0.01987 0.03641 -0.01495 -0.02460 7 5PX -0.05358 -0.09914 0.03877 -0.00781 -0.01793 8 5PY 0.05692 -0.07503 0.01558 -0.03418 0.03113 9 5PZ -0.00802 -0.07566 -0.19661 0.07763 0.12489 10 6PX 0.03705 1.45530 -1.10723 -0.24469 -0.78210 11 6PY -0.35890 0.06025 0.62496 -0.98589 0.64941 12 6PZ -1.19260 -0.96732 -0.14202 1.22844 -0.48612 13 7D 0 0.00231 0.01045 0.00040 -0.02567 0.02193 14 7D+1 -0.01839 0.00288 0.00977 0.00767 0.02972 15 7D-1 0.02036 0.02465 0.00916 0.00869 -0.02220 16 7D+2 -0.01292 -0.01751 0.02614 -0.01434 -0.00267 17 7D-2 0.00204 -0.04151 0.01933 0.00561 0.00262 18 8D 0 -0.00255 0.00064 -0.00035 -0.00053 0.00544 19 8D+1 0.00036 -0.00198 0.00044 0.00058 0.00413 20 8D-1 0.01173 0.00179 -0.00118 0.00129 -0.00057 21 8D+2 -0.00835 -0.00444 0.00289 -0.00111 -0.00477 22 8D-2 0.00250 -0.00651 0.00294 0.00035 -0.00058 23 2 Cu 1S -0.00003 0.00010 0.00003 0.00426 0.00280 24 2S 0.00081 -0.00011 -0.00061 0.02745 0.03003 25 3S 0.02721 -0.00411 -0.00819 -0.18988 0.42570 26 4PX 0.01846 -0.00370 -0.01540 -0.00944 -0.04774 27 4PY 0.01152 -0.00263 -0.01037 -0.02616 0.04070 28 4PZ 0.02667 -0.00604 -0.02300 0.01775 0.01515 29 5PX -0.12174 0.06614 0.08533 0.09082 0.34403 30 5PY -0.07735 0.04376 0.05969 0.21840 -0.31894 31 5PZ -0.17374 0.09929 0.13036 -0.15775 -0.09980 32 6PX -1.17166 -0.57159 0.87996 0.61986 3.08780 33 6PY -0.74562 -0.33260 0.58799 1.98931 -2.03868 34 6PZ -1.71795 -0.87561 1.30785 -1.21510 -1.19987 35 7D 0 0.00681 0.00973 -0.00288 0.00166 -0.00315 36 7D+1 0.01960 0.01788 0.01112 0.00494 0.01083 37 7D-1 -0.03645 -0.03300 -0.01604 0.03111 0.00892 38 7D+2 0.02808 0.02487 0.01507 0.02249 -0.00326 39 7D-2 -0.01893 -0.01962 -0.00553 -0.02119 -0.01282 40 8D 0 0.00352 0.00248 0.00017 0.00050 -0.00232 41 8D+1 0.00621 0.00510 0.00167 0.00257 0.00452 42 8D-1 -0.01232 -0.00942 -0.00280 0.00860 0.00029 43 8D+2 0.00904 0.00720 0.00238 0.00552 -0.00504 44 8D-2 -0.00700 -0.00533 -0.00117 -0.00570 -0.00424 45 3 Cu 1S -0.00096 0.00154 0.00164 -0.00016 0.00020 46 2S -0.12902 0.03889 0.05117 -0.03713 0.03436 47 3S -2.06068 0.73484 0.53852 -0.50369 0.80833 48 4PX -0.02592 0.01237 0.03196 0.00898 0.02855 49 4PY 0.02261 0.00682 0.01785 0.01550 -0.00028 50 4PZ -0.01856 0.02905 0.00429 -0.00611 0.00612 51 5PX 0.04075 -0.04387 -0.17461 -0.05464 -0.12570 52 5PY -0.06609 -0.01986 -0.10225 -0.06565 -0.03443 53 5PZ -0.01782 -0.13126 0.00027 0.01446 -0.02648 54 6PX -1.10621 -1.42603 0.55401 -0.74492 -0.16132 55 6PY -0.28997 -0.05118 -0.95657 -1.29460 1.02351 56 6PZ -0.41924 1.03426 -0.59288 0.36716 0.40124 57 7D 0 0.00632 0.03629 -0.02723 0.01291 -0.00368 58 7D+1 -0.00773 -0.02471 0.00246 0.00878 0.01491 59 7D-1 0.01833 -0.01297 -0.01419 -0.01221 0.01395 60 7D+2 -0.02170 -0.00970 -0.01038 -0.01023 -0.02393 61 7D-2 0.01020 0.02460 -0.00964 -0.02116 0.02984 62 8D 0 -0.00208 0.00716 -0.00299 0.00026 -0.00334 63 8D+1 -0.00999 -0.00195 0.00180 0.00120 0.00638 64 8D-1 0.00658 0.00065 -0.00061 -0.00053 0.00007 65 8D+2 -0.00504 -0.00055 0.00004 0.00006 -0.00212 66 8D-2 0.00718 0.00405 -0.00210 -0.00073 0.00385 67 4 Cu 1S 0.00111 0.00012 0.00357 0.00004 0.00002 68 2S -0.09113 -0.07242 0.03452 0.01297 -0.01147 69 3S -1.28398 -1.34542 -0.29035 0.61272 -0.53005 70 4PX -0.00581 0.03560 -0.01356 -0.00266 -0.00335 71 4PY 0.02582 -0.00204 -0.00946 0.00247 0.00328 72 4PZ -0.01021 -0.01594 -0.00599 -0.00153 0.01968 73 5PX 0.07733 -0.10733 0.13006 -0.03213 0.09157 74 5PY -0.20624 0.06025 0.11410 -0.01867 -0.06045 75 5PZ 0.09552 0.20807 0.10072 -0.06714 -0.09570 76 6PX 0.86186 -1.19037 0.87705 0.09731 -0.18065 77 6PY 0.12002 -0.12310 -0.22243 0.58569 -0.07394 78 6PZ 0.75919 0.83922 1.33761 -1.18379 0.64606 79 7D 0 -0.00490 -0.01320 -0.02823 0.01388 -0.01897 80 7D+1 -0.03019 0.00774 -0.02134 0.00115 0.00653 81 7D-1 -0.00848 0.00735 0.02308 -0.02743 0.01881 82 7D+2 -0.00033 0.00792 -0.01478 -0.01288 -0.00775 83 7D-2 0.00665 0.00708 0.01749 -0.00913 0.00509 84 8D 0 -0.00105 -0.00381 -0.00400 -0.00017 -0.00314 85 8D+1 -0.00715 -0.00448 -0.00542 0.00158 -0.00010 86 8D-1 -0.00317 0.00048 0.00352 -0.00261 0.00169 87 8D+2 0.00605 0.00736 -0.00192 -0.00614 -0.00093 88 8D-2 0.00154 -0.00108 -0.00057 0.00203 -0.00149 89 5 Cu 1S -0.00004 0.00002 0.00000 0.00065 0.00137 90 2S -0.00067 -0.00047 0.00214 -0.03238 -0.09453 91 3S -0.01557 -0.00797 0.04650 -0.76757 -2.18675 92 4PX 0.00697 0.01740 0.00637 0.00480 0.04541 93 4PY 0.00393 0.01107 0.00489 0.02376 -0.04142 94 4PZ 0.00997 0.02465 0.01088 -0.01391 -0.01373 95 5PX -0.00377 -0.06428 -0.01430 0.02653 -0.15890 96 5PY -0.00290 -0.04072 -0.01103 -0.10652 0.15125 97 5PZ -0.00802 -0.09058 -0.02510 0.03080 0.04574 98 6PX 0.16475 0.69982 -0.77596 -0.27691 -0.10505 99 6PY 0.08784 0.42057 -0.46511 -1.19306 -1.37102 100 6PZ 0.22469 1.01360 -1.11797 0.66694 0.60805 101 7D 0 0.00343 0.05374 -0.02917 0.01015 0.01911 102 7D+1 -0.02005 -0.01378 0.01655 -0.01935 -0.00195 103 7D-1 0.03180 -0.00217 -0.01270 0.00506 0.01287 104 7D+2 -0.02828 -0.01814 0.02156 0.02641 0.02875 105 7D-2 0.01274 -0.02545 0.00744 0.01295 0.02024 106 8D 0 0.00382 0.01534 -0.00160 0.00040 0.00742 107 8D+1 -0.00542 -0.00461 0.00200 -0.00010 0.00390 108 8D-1 0.00731 0.00053 -0.00265 0.00170 0.00020 109 8D+2 -0.00766 -0.00626 0.00285 0.00172 0.00339 110 8D-2 0.00168 -0.00693 -0.00069 -0.00040 0.01106 111 6 Cu 1S -0.00120 -0.00025 -0.00357 -0.00006 0.00001 112 2S 0.09195 0.07167 -0.03345 0.01518 -0.01112 113 3S 1.29308 1.36002 0.28714 0.63019 -0.51343 114 4PX 0.00302 -0.02985 -0.00139 0.00006 -0.01888 115 4PY -0.02795 0.00534 -0.00034 0.00251 -0.00647 116 4PZ 0.00619 0.02488 -0.01745 0.00148 -0.00318 117 5PX -0.02443 0.24546 0.06108 0.04310 0.14065 118 5PY 0.23818 0.02583 0.00983 0.03872 -0.02987 119 5PZ -0.02017 -0.00998 0.18761 0.04534 -0.02394 120 6PX 0.29201 1.18722 0.65560 0.79245 -0.56158 121 6PY 0.59279 0.12089 1.17881 1.04910 -0.29210 122 6PZ 0.94332 -0.88402 0.91771 -0.10077 0.04371 123 7D 0 0.00434 -0.01795 -0.01713 -0.02180 0.01454 124 7D+1 0.02322 -0.00144 -0.00014 -0.00280 0.01206 125 7D-1 0.02052 -0.00437 0.03221 -0.00452 -0.00638 126 7D+2 -0.00870 0.00098 -0.01588 -0.01909 0.00065 127 7D-2 -0.00193 0.00922 0.02845 0.01839 -0.01968 128 8D 0 -0.00082 -0.00235 0.00026 -0.00069 0.00021 129 8D+1 0.00924 0.00748 0.00154 0.00301 0.00027 130 8D-1 0.00064 -0.00274 0.00431 -0.00479 -0.00057 131 8D+2 -0.00296 -0.00320 -0.00340 -0.00410 -0.00041 132 8D-2 -0.00182 0.00303 0.00587 0.00149 -0.00367 133 7 Cu 1S 0.00001 -0.00004 0.00002 -0.00169 -0.00192 134 2S -0.00261 -0.00128 -0.00119 0.00896 0.04239 135 3S -0.04964 -0.01636 -0.03617 0.30580 1.43290 136 4PX 0.00547 -0.02271 0.00332 0.01301 0.02383 137 4PY 0.00421 -0.01391 0.00269 -0.00164 0.00718 138 4PZ 0.00846 -0.03305 0.00533 -0.00666 -0.01858 139 5PX -0.08788 0.14322 0.00602 -0.06090 -0.04296 140 5PY -0.05573 0.09010 0.00183 0.04490 -0.08806 141 5PZ -0.12424 0.21144 0.00970 0.01254 0.06164 142 6PX -0.03951 0.99799 -0.54619 0.17790 0.92067 143 6PY -0.00922 0.61821 -0.36497 0.45399 0.15076 144 6PZ -0.00311 1.51952 -0.83805 -0.36505 -0.70779 145 7D 0 0.01647 -0.01238 0.02094 -0.00189 -0.00132 146 7D+1 0.01763 -0.00466 -0.00424 -0.00868 -0.03205 147 7D-1 -0.03559 0.01285 -0.00434 -0.01175 -0.02422 148 7D+2 0.02347 -0.00751 -0.00387 -0.00352 0.00291 149 7D-2 -0.02217 0.01123 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-0.03889 -0.04034 0.01120 0.00796 -0.00560 170 5PX -0.01937 -0.03116 0.00937 0.02199 0.00966 171 5PY -0.01147 -0.01842 0.00656 -0.04598 0.03400 172 5PZ -0.02890 -0.04437 0.01569 0.00300 -0.02155 96 97 98 99 100 V V V V V EIGENVALUES -- 0.05886 0.06688 0.07078 0.07361 0.07852 1 1 Cu 1S 0.00016 0.00099 0.00219 -0.00144 0.00199 2 2S 0.01638 0.06367 0.03045 -0.02116 0.01458 3 3S 0.04454 1.09923 0.39930 -0.14231 0.00839 4 4PX -0.02264 0.01464 -0.00291 -0.02857 -0.00863 5 4PY -0.03151 -0.01972 0.02880 -0.00669 0.01044 6 4PZ 0.01378 0.00313 0.01528 -0.05500 -0.01620 7 5PX 0.13659 -0.09085 0.01443 0.16149 0.05027 8 5PY 0.15731 0.11241 -0.14230 -0.01502 -0.09672 9 5PZ -0.10836 -0.07383 -0.07533 0.33381 0.10361 10 6PX -1.19497 0.13616 0.49719 -1.02445 1.55584 11 6PY -1.71497 -1.45903 0.24923 0.43741 -1.32897 12 6PZ 1.45408 0.83884 0.23451 -1.38878 -0.54579 13 7D 0 -0.04635 -0.00528 0.00060 0.01641 0.00200 14 7D+1 0.02447 -0.01392 -0.01310 0.00469 -0.00946 15 7D-1 0.00246 -0.01882 -0.01407 0.02669 0.00455 16 7D+2 -0.02756 -0.00694 -0.00103 0.02333 -0.00774 17 7D-2 0.00081 0.00849 -0.01310 0.01422 -0.01151 18 8D 0 -0.00788 0.00067 -0.00201 0.00408 0.00017 19 8D+1 0.00345 -0.00298 -0.00347 0.00103 0.00012 20 8D-1 0.00194 -0.00227 -0.00288 0.00655 -0.00087 21 8D+2 -0.00494 -0.00256 0.00405 0.00364 -0.00077 22 8D-2 0.00165 0.00073 -0.00043 0.00403 -0.00225 23 2 Cu 1S -0.00004 0.00098 0.00075 -0.00004 0.00068 24 2S -0.00011 -0.10302 -0.02853 -0.00072 -0.02017 25 3S 0.00639 -1.56070 -0.12108 -0.00284 -0.36949 26 4PX -0.01353 0.02700 0.03739 0.03116 -0.01164 27 4PY -0.00862 0.03522 -0.02531 0.01872 0.03309 28 4PZ -0.02080 -0.03264 -0.01614 0.04504 -0.00753 29 5PX 0.06935 -0.10967 -0.26081 -0.21349 0.05510 30 5PY 0.04416 -0.20979 0.15094 -0.12736 -0.20712 31 5PZ 0.10838 0.15823 0.12264 -0.30647 0.06013 32 6PX 2.58543 -1.60701 3.07390 0.36775 1.75136 33 6PY 1.62149 3.13672 -1.88176 0.14058 -0.35751 34 6PZ 3.91995 -0.18506 -1.34734 0.42806 -1.02135 35 7D 0 0.05569 0.01676 -0.03109 0.03383 0.00250 36 7D+1 -0.00444 -0.00219 0.02003 -0.02378 0.01269 37 7D-1 -0.02132 0.01229 -0.01376 0.02168 0.01269 38 7D+2 -0.00368 0.02414 -0.04959 -0.03216 0.00476 39 7D-2 -0.03363 0.01735 -0.03820 -0.00711 -0.00508 40 8D 0 0.01136 0.00349 -0.00510 0.00500 0.00249 41 8D+1 0.00031 -0.00079 0.00111 -0.00622 0.00354 42 8D-1 -0.00641 -0.00048 -0.00429 0.00757 0.00141 43 8D+2 0.00099 0.00269 -0.00801 -0.00840 0.00094 44 8D-2 -0.00771 0.00582 -0.00482 0.00086 0.00261 45 3 Cu 1S -0.00017 0.00103 0.00213 0.00153 0.00194 46 2S -0.01644 0.06352 0.02913 0.02144 0.01233 47 3S -0.04053 1.07923 0.37284 0.12692 -0.04051 48 4PX 0.00989 0.01031 -0.02237 -0.03631 0.00726 49 4PY 0.02311 -0.02230 0.01626 -0.03149 0.02111 50 4PZ -0.03189 -0.00387 -0.01465 -0.03963 0.00636 51 5PX -0.09221 -0.01599 0.10774 0.20447 -0.03829 52 5PY -0.12607 0.15742 -0.08073 0.23002 -0.15784 53 5PZ 0.16983 0.04009 0.07173 0.19978 -0.02088 54 6PX 1.14953 -0.09636 -0.03559 -0.49249 1.66119 55 6PY 1.67373 -1.63896 -0.09036 -1.41116 -1.23367 56 6PZ -1.57932 0.42361 -0.56570 -0.96819 -0.46480 57 7D 0 -0.01915 -0.00292 -0.01747 -0.01999 -0.01400 58 7D+1 -0.01630 -0.01438 -0.01404 -0.01011 0.00200 59 7D-1 0.01638 -0.01914 -0.00163 -0.01779 -0.00370 60 7D+2 0.03676 -0.00876 -0.00337 -0.02960 0.00673 61 7D-2 0.03677 0.00699 -0.00009 -0.00968 -0.00676 62 8D 0 -0.00425 -0.00220 0.00031 -0.00432 -0.00214 63 8D+1 -0.00337 -0.00123 -0.00623 -0.00376 0.00013 64 8D-1 0.00385 -0.00385 0.00078 -0.00247 0.00060 65 8D+2 0.00469 -0.00047 0.00049 -0.00694 -0.00080 66 8D-2 0.00633 0.00135 -0.00001 -0.00239 -0.00042 67 4 Cu 1S -0.00069 0.00063 -0.00249 -0.00180 -0.00073 68 2S -0.09496 0.00188 -0.01299 0.03164 -0.04871 69 3S -1.49803 -0.27915 -0.51183 0.64453 -0.46179 70 4PX -0.00102 -0.00541 0.01375 -0.01653 0.03173 71 4PY 0.02541 0.00474 -0.01643 -0.00107 -0.00991 72 4PZ 0.01135 0.04639 -0.02862 -0.02031 0.02445 73 5PX 0.03168 0.04751 -0.05462 0.04805 -0.17015 74 5PY -0.12616 0.04193 0.16499 -0.05675 0.04615 75 5PZ -0.00776 -0.23175 0.19785 0.03365 -0.14553 76 6PX -0.35123 0.76153 -1.30067 -1.64862 -2.41496 77 6PY -1.36226 -1.36390 -0.36577 1.43137 0.50898 78 6PZ -0.56396 -1.04913 -0.17208 1.29370 1.46229 79 7D 0 0.00497 -0.02925 0.04469 -0.03996 -0.01804 80 7D+1 0.01109 -0.00011 -0.01173 -0.00521 -0.00488 81 7D-1 0.02771 0.00331 0.00583 -0.03835 -0.01664 82 7D+2 0.02277 -0.02032 0.02529 -0.03390 0.02241 83 7D-2 -0.03662 0.00573 0.02276 -0.00385 -0.01435 84 8D 0 0.00218 -0.00477 0.01295 -0.00690 -0.00004 85 8D+1 -0.00072 0.00087 -0.00489 -0.00042 -0.00165 86 8D-1 0.00549 -0.00389 -0.00181 -0.01047 -0.00303 87 8D+2 0.00694 -0.00247 0.00418 -0.00949 0.00490 88 8D-2 -0.00939 0.00110 -0.00134 0.00285 -0.00457 89 5 Cu 1S -0.00002 0.00445 0.00191 -0.00002 0.00105 90 2S 0.00089 0.04831 -0.00461 0.00100 0.07327 91 3S 0.01847 0.55012 -0.18302 0.03740 1.67320 92 4PX -0.00780 0.03567 -0.04909 -0.00545 -0.00383 93 4PY -0.00446 0.02407 0.02906 -0.00259 -0.01761 94 4PZ -0.01117 -0.03503 0.02186 -0.00551 0.00910 95 5PX 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0.00002 -0.05285 0.02111 0.00099 -0.01822 135 3S -0.01601 -0.19046 0.57954 0.01791 -0.25276 136 4PX 0.01741 -0.02221 -0.03692 0.02655 -0.00710 137 4PY 0.01063 -0.02638 0.00213 0.01715 0.01133 138 4PZ 0.02628 0.02702 0.02336 0.04052 -0.00064 139 5PX -0.09062 0.18468 0.20941 -0.17531 0.05780 140 5PY -0.05333 0.14138 -0.02597 -0.11432 -0.10180 141 5PZ -0.13446 -0.19026 -0.12544 -0.26759 0.00791 142 6PX -0.73138 -0.61021 -0.79894 -0.56495 -0.64170 143 6PY -0.44648 -0.34757 2.21787 -0.25920 4.09306 144 6PZ -1.04734 0.48444 -0.39274 -0.81094 -1.31378 145 7D 0 -0.00417 -0.00006 -0.00199 -0.04949 0.01843 146 7D+1 0.01395 -0.00041 -0.00184 0.00820 -0.01152 147 7D-1 -0.01956 -0.00777 -0.01398 0.01179 -0.01931 148 7D+2 0.01825 -0.00693 -0.01320 0.00855 0.00534 149 7D-2 -0.00662 0.00601 0.00437 0.02842 0.03980 150 8D 0 0.00125 -0.00152 -0.00197 -0.01151 0.00235 151 8D+1 0.00352 -0.00380 0.00219 0.00159 -0.00225 152 8D-1 -0.00615 -0.00369 -0.00122 0.00342 -0.00403 153 8D+2 0.00467 -0.00149 -0.00438 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V V EIGENVALUES -- 0.08110 0.08497 0.08873 0.10096 0.10321 1 1 Cu 1S -0.00039 -0.00308 0.00101 0.00233 0.00105 2 2S -0.05692 -0.04932 -0.02088 0.02350 0.00097 3 3S -1.62101 -0.75774 -1.07525 0.21840 -0.06843 4 4PX 0.00628 -0.00549 -0.01000 -0.06466 0.02550 5 4PY -0.00858 -0.00023 0.00940 0.02181 -0.00580 6 4PZ -0.00998 0.00467 0.01631 0.01243 0.01362 7 5PX -0.03845 0.04271 0.09219 0.51755 -0.18334 8 5PY 0.06906 0.05809 -0.03494 -0.15075 0.05840 9 5PZ 0.08202 -0.03142 -0.09283 -0.08842 -0.11543 10 6PX 1.72550 1.68787 -3.09596 1.13688 -1.02142 11 6PY -1.09594 -0.80586 1.16005 -0.16169 1.65235 12 6PZ -1.24833 1.10683 -1.26217 -0.12648 -1.79063 13 7D 0 0.01936 0.00178 -0.00466 -0.00345 -0.00127 14 7D+1 0.00895 -0.00881 -0.00087 0.00925 -0.00832 15 7D-1 0.01065 0.01190 0.01512 -0.00369 -0.00742 16 7D+2 -0.03225 -0.01292 -0.00041 0.01198 -0.02271 17 7D-2 0.00459 0.02311 0.01728 0.00189 0.01123 18 8D 0 0.00225 0.00350 -0.00190 -0.00260 -0.00193 19 8D+1 0.00040 -0.00090 0.00016 0.00283 -0.00522 20 8D-1 0.00126 0.00242 -0.00077 -0.00078 -0.00149 21 8D+2 -0.00139 -0.00106 -0.00091 0.00541 -0.00573 22 8D-2 0.00082 0.00595 -0.00103 0.00370 -0.00013 23 2 Cu 1S -0.00005 0.00225 0.00004 0.00003 0.00026 24 2S -0.00188 0.02443 -0.00017 0.00017 -0.00815 25 3S -0.03418 0.45221 -0.00943 0.00724 -0.56380 26 4PX 0.01143 -0.01245 -0.00825 -0.01208 0.01780 27 4PY 0.00725 -0.01063 -0.00471 -0.00643 0.00651 28 4PZ 0.01533 0.01375 -0.01197 -0.01711 -0.01354 29 5PX -0.06950 0.09773 0.07326 0.10972 -0.12151 30 5PY -0.04233 0.06475 0.04290 0.05632 0.02780 31 5PZ -0.09054 -0.09913 0.10593 0.15516 0.06068 32 6PX -0.41744 -0.80463 -0.57966 -1.43785 7.28777 33 6PY -0.33961 0.71647 -0.39482 -0.76254 -4.70028 34 6PZ -0.79900 0.11049 -0.95871 -1.95220 -2.55147 35 7D 0 0.01852 0.01032 0.00460 -0.01235 0.00104 36 7D+1 -0.00764 -0.02839 0.00946 0.01281 0.01358 37 7D-1 0.00506 -0.00647 -0.01737 -0.01559 -0.02289 38 7D+2 -0.01169 0.02287 0.01325 0.01769 -0.02900 39 7D-2 -0.00752 0.02180 -0.00966 -0.00114 0.01518 40 8D 0 0.00501 0.00083 0.00241 0.00016 0.00353 41 8D+1 -0.00277 -0.00623 0.00229 0.00253 0.00423 42 8D-1 0.00242 -0.00306 -0.00488 -0.00463 -0.00123 43 8D+2 -0.00387 0.00235 0.00327 0.00354 -0.00132 44 8D-2 -0.00135 0.00375 -0.00313 -0.00220 0.00613 45 3 Cu 1S 0.00057 -0.00300 -0.00103 -0.00229 0.00100 46 2S 0.06093 -0.04578 0.02055 -0.02325 -0.00036 47 3S 1.68589 -0.66193 1.07926 -0.21260 -0.09281 48 4PX -0.01327 -0.00706 0.02150 0.04597 0.00106 49 4PY 0.00398 -0.00062 -0.00260 -0.03200 -0.02286 50 4PZ -0.00195 0.00365 0.00024 -0.03928 -0.02091 51 5PX 0.10587 0.03125 -0.12926 -0.34846 0.00365 52 5PY -0.02851 0.04610 0.01160 0.24129 0.18746 53 5PZ 0.02801 -0.05790 0.03858 0.32987 0.14678 54 6PX -2.16075 -0.07435 0.69231 -0.66765 0.68431 55 6PY 0.83803 -1.76778 -2.62907 0.39645 2.69334 56 6PZ 0.66013 -1.14714 -2.19893 0.80318 0.26808 57 7D 0 0.01102 0.01193 -0.01739 -0.00938 -0.00321 58 7D+1 -0.03527 0.00783 -0.00669 0.00424 0.00362 59 7D-1 0.01638 -0.02178 0.00822 -0.01110 -0.02656 60 7D+2 -0.00208 0.01243 -0.01163 0.00516 -0.00637 61 7D-2 -0.00840 0.00353 0.00287 -0.00140 0.00420 62 8D 0 0.00037 0.00276 0.00029 -0.00651 -0.00306 63 8D+1 -0.00269 0.00260 0.00055 0.00245 -0.00137 64 8D-1 0.00084 -0.00301 0.00040 -0.00290 -0.00741 65 8D+2 -0.00144 0.00379 0.00165 0.00110 -0.00096 66 8D-2 -0.00156 0.00384 0.00156 -0.00083 -0.00197 67 4 Cu 1S -0.00118 -0.00053 -0.00104 0.00199 0.00119 68 2S -0.01393 0.07945 -0.04330 0.01122 -0.00798 69 3S -0.50464 0.35323 -1.23705 -0.12671 0.68089 70 4PX -0.01649 -0.04567 0.01924 0.02021 -0.01806 71 4PY 0.01045 0.00550 -0.00664 -0.02075 0.00861 72 4PZ 0.00262 -0.01610 -0.00851 -0.01747 0.00414 73 5PX 0.10891 0.35668 -0.09708 -0.11859 0.05721 74 5PY -0.03537 0.10424 0.07807 0.17230 -0.12883 75 5PZ -0.01472 0.13740 0.10062 0.15589 -0.10165 76 6PX 3.08819 -2.06580 1.71377 0.44716 -1.76782 77 6PY -0.75743 -0.75869 6.59417 -2.48687 2.96783 78 6PZ -2.14839 -1.20408 3.00704 -1.89761 2.79271 79 7D 0 0.00605 -0.03193 -0.00028 0.00811 -0.01792 80 7D+1 -0.01479 0.03840 -0.01708 -0.01963 0.00488 81 7D-1 -0.00773 0.00856 -0.00291 0.00276 0.00732 82 7D+2 -0.02559 -0.00217 0.01866 0.04606 0.00976 83 7D-2 0.00064 -0.00332 -0.03732 -0.02913 -0.01906 84 8D 0 -0.00072 -0.00426 0.00279 -0.00138 -0.00527 85 8D+1 -0.00097 0.00640 -0.00291 -0.00770 0.00103 86 8D-1 -0.00064 -0.00402 0.00189 -0.00088 0.00284 87 8D+2 -0.00597 -0.00264 0.01072 0.01272 0.00362 88 8D-2 -0.00047 -0.00457 -0.00897 -0.01164 0.00384 89 5 Cu 1S -0.00004 0.00306 0.00004 0.00007 0.00092 90 2S 0.00110 -0.00587 0.00110 0.00113 -0.00846 91 3S 0.03145 -0.11150 0.02138 0.00536 -0.84589 92 4PX -0.00263 0.03097 0.02093 0.04019 0.01384 93 4PY -0.00119 0.01394 0.01269 0.02376 0.00493 94 4PZ -0.00146 -0.02757 0.02953 0.05901 -0.00845 95 5PX 0.01659 -0.19925 -0.13989 -0.30076 -0.06667 96 5PY 0.01028 -0.10856 -0.08432 -0.18058 -0.01970 97 5PZ 0.01220 0.18603 -0.19687 -0.44473 0.02899 98 6PX -1.88349 1.09647 0.22579 0.58700 -0.90094 99 6PY -1.16402 -0.17079 0.08380 0.39994 -4.20156 100 6PZ -2.63485 -0.78024 0.35804 0.82346 2.26402 101 7D 0 -0.02605 0.00113 0.03204 0.00608 -0.00606 102 7D+1 0.00962 0.00451 0.00095 -0.00184 -0.01277 103 7D-1 -0.00277 0.00159 -0.01611 0.00115 -0.01078 104 7D+2 0.01209 -0.00070 0.00179 -0.00310 -0.00539 105 7D-2 0.01116 0.00188 -0.02118 -0.00200 -0.00346 106 8D 0 -0.00386 -0.00027 0.00756 0.00681 -0.00326 107 8D+1 0.00129 -0.00210 -0.00144 -0.00217 0.00258 108 8D-1 -0.00019 0.00032 -0.00107 0.00036 -0.00060 109 8D+2 0.00151 0.00162 -0.00196 -0.00280 -0.00568 110 8D-2 0.00164 -0.00056 -0.00395 -0.00267 -0.00528 111 6 Cu 1S 0.00122 -0.00035 0.00106 -0.00205 0.00101 112 2S 0.00915 0.07976 0.04219 -0.01241 -0.00944 113 3S 0.48169 0.38749 1.22221 0.10225 0.66052 114 4PX 0.01337 -0.00766 -0.01828 -0.03014 -0.01729 115 4PY -0.01497 0.02873 0.00713 0.01330 0.01146 116 4PZ -0.01041 0.03801 0.01025 0.00249 0.01034 117 5PX -0.07224 -0.00004 0.15820 0.24078 0.17895 118 5PY 0.07033 -0.11659 -0.04199 -0.09265 -0.07261 119 5PZ 0.09176 -0.37337 -0.01397 0.02204 0.03382 120 6PX -3.46208 0.16440 3.99199 -2.54327 -4.48045 121 6PY 0.57022 0.77115 -2.98743 1.08386 1.78429 122 6PZ 1.66248 2.48641 5.45869 -1.31548 -0.83117 123 7D 0 0.01604 0.02452 0.02668 0.01326 0.00033 124 7D+1 -0.00441 0.01833 0.02431 0.03343 -0.00367 125 7D-1 0.02438 0.01589 -0.02112 -0.03600 0.01641 126 7D+2 0.00339 -0.02684 -0.00818 -0.02370 -0.00456 127 7D-2 -0.00273 -0.02690 0.01437 0.00521 -0.02489 128 8D 0 0.00265 -0.00110 0.00457 0.00563 0.00748 129 8D+1 -0.00221 0.00153 0.00629 0.01280 -0.00070 130 8D-1 0.00448 0.00249 -0.01080 -0.00947 0.00093 131 8D+2 0.00238 -0.00884 -0.00581 -0.00476 0.00126 132 8D-2 0.00151 -0.00312 0.00178 0.00507 -0.00306 133 7 Cu 1S 0.00003 -0.00181 -0.00004 0.00005 -0.00325 134 2S -0.00128 0.00039 0.00001 0.00045 0.00213 135 3S -0.03817 0.35031 -0.00079 0.00704 0.22264 136 4PX -0.00374 0.03570 0.00255 0.02302 -0.01125 137 4PY 0.00031 -0.04461 0.00135 0.01356 -0.06310 138 4PZ -0.00246 -0.00582 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-0.00616 -0.11901 0.06510 0.02475 -0.04945 159 4PY -0.00603 -0.01315 0.03854 0.01460 0.06258 160 4PZ -0.01709 0.08626 0.09321 0.03377 0.00520 161 5PX 0.00716 -0.06761 0.12265 0.04296 -0.05143 162 5PY -0.00026 0.13123 0.07278 0.02803 -0.17013 163 5PZ 0.00475 -0.00813 0.17566 0.05915 0.10218 164 9 O 1S -0.00029 0.01506 0.00005 0.00019 -0.01377 165 2S 0.00089 -0.04533 -0.00019 -0.00063 0.04408 166 3S 0.00110 -0.05360 0.00008 -0.00024 0.01961 167 4PX 0.01653 0.08120 0.01575 -0.02516 0.07767 168 4PY 0.01193 -0.02230 0.00934 -0.01399 -0.06702 169 4PZ 0.02773 -0.04475 0.02224 -0.03402 -0.02616 170 5PX 0.01169 0.07497 -0.00446 -0.02548 0.05275 171 5PY 0.00794 0.02501 -0.00249 -0.01446 -0.08983 172 5PZ 0.02141 -0.06024 -0.00670 -0.03516 0.00061 106 107 108 109 110 V V V V V EIGENVALUES -- 0.10698 0.11114 0.12990 0.14553 0.15200 1 1 Cu 1S 0.00072 0.00440 0.00372 -0.00011 -0.00482 2 2S 0.00132 0.03740 0.02814 -0.02228 -0.03135 3 3S -0.24158 0.09837 -0.03482 -0.14864 -0.13873 4 4PX 0.01335 0.03449 -0.07630 0.02498 -0.00348 5 4PY 0.02527 0.03892 0.02662 -0.04725 -0.06628 6 4PZ -0.02721 -0.02156 0.04148 0.04897 0.05152 7 5PX -0.10151 -0.28522 0.76602 -0.31639 0.04578 8 5PY -0.20774 -0.30023 -0.22298 0.47061 0.70699 9 5PZ 0.25343 0.20817 -0.39583 -0.57803 -0.56538 10 6PX -2.61802 0.68050 -1.50403 0.23235 0.33525 11 6PY -1.17426 -0.11102 0.37638 -0.61836 -1.27299 12 6PZ 2.82650 0.40055 0.60666 1.34082 1.03600 13 7D 0 0.00851 -0.00022 0.02033 0.02161 0.04060 14 7D+1 0.00343 -0.02096 -0.01208 -0.00628 -0.00779 15 7D-1 0.00764 -0.00155 -0.00193 0.03163 -0.00569 16 7D+2 -0.00771 -0.00750 -0.03428 0.01986 0.03161 17 7D-2 -0.00974 0.02771 0.00981 0.01968 -0.01132 18 8D 0 0.00556 0.00251 0.00296 0.00637 0.00454 19 8D+1 -0.00220 -0.00410 -0.00180 0.00246 -0.00079 20 8D-1 0.00238 0.00015 0.00033 0.00464 -0.00151 21 8D+2 -0.00142 -0.00073 -0.00327 0.00278 0.00423 22 8D-2 -0.00355 0.00465 0.00041 0.00428 -0.00108 23 2 Cu 1S 0.00003 0.00270 -0.00529 0.00003 -0.00890 24 2S 0.00036 0.01089 -0.06841 0.00100 -0.09169 25 3S 0.02165 -0.18182 -1.17695 0.02386 -1.63678 26 4PX 0.01406 -0.01195 0.02307 0.01042 0.00536 27 4PY 0.00858 0.03678 0.02430 0.00544 0.04451 28 4PZ 0.02260 -0.00684 -0.02508 0.01702 -0.02179 29 5PX -0.11343 0.06765 -0.16550 -0.17360 -0.06812 30 5PY -0.07150 -0.29777 -0.22058 -0.09472 -0.44682 31 5PZ -0.17933 0.07606 0.19554 -0.26713 0.22727 32 6PX 5.10681 -3.02282 0.89650 0.51851 0.39533 33 6PY 3.51835 3.03476 0.82247 0.32169 1.96569 34 6PZ 8.06015 0.89299 -0.85512 0.85766 -1.06545 35 7D 0 0.01857 0.01525 -0.03384 -0.00490 0.00516 36 7D+1 -0.00096 0.03549 -0.07064 0.03673 0.00810 37 7D-1 -0.00823 -0.03118 -0.05421 -0.05245 -0.03438 38 7D+2 0.00231 -0.04166 -0.01589 0.04800 -0.02904 39 7D-2 -0.01333 0.04328 -0.01257 -0.02003 0.03310 40 8D 0 0.00007 0.00385 -0.00645 -0.00327 0.00063 41 8D+1 0.00089 0.01053 -0.01864 0.00891 0.00109 42 8D-1 -0.00189 -0.00942 -0.01150 -0.01165 -0.01194 43 8D+2 0.00168 -0.01303 0.00005 0.01137 -0.00991 44 8D-2 -0.00118 0.01201 -0.00125 -0.00338 0.00945 45 3 Cu 1S -0.00096 0.00440 0.00386 -0.00034 -0.00519 46 2S -0.00206 0.03777 0.03024 0.01926 -0.03335 47 3S 0.25740 0.12777 -0.00989 0.14944 -0.14380 48 4PX -0.01981 0.01871 -0.07760 0.01761 -0.02074 49 4PY -0.02736 0.03005 0.03058 0.06989 -0.07766 50 4PZ 0.01965 -0.04306 0.04080 0.00478 0.02656 51 5PX 0.18562 -0.18408 0.74528 -0.21903 0.23852 52 5PY 0.24189 -0.24853 -0.28322 -0.76609 0.83193 53 5PZ -0.14518 0.33877 -0.43802 -0.12017 -0.28630 54 6PX 3.03922 0.05397 -1.23151 0.87316 -0.25293 55 6PY 1.20154 -0.52604 0.57989 1.21422 -1.65174 56 6PZ -2.18469 -0.64963 0.89449 0.10419 0.13168 57 7D 0 0.01185 0.01074 -0.01877 -0.01525 -0.01799 58 7D+1 -0.01223 -0.00766 0.01698 -0.01010 -0.01288 59 7D-1 -0.00106 -0.02869 -0.03045 -0.00715 0.03200 60 7D+2 -0.00295 0.01123 0.00267 -0.04153 0.02224 61 7D-2 0.00220 0.01102 0.01486 -0.01280 0.02977 62 8D 0 0.00603 0.00093 -0.00277 -0.00302 -0.00182 63 8D+1 -0.00208 -0.00086 0.00171 -0.00471 -0.00236 64 8D-1 -0.00027 -0.00431 -0.00283 -0.00263 0.00411 65 8D+2 -0.00387 0.00357 0.00121 -0.00560 0.00218 66 8D-2 -0.00099 0.00344 0.00138 -0.00521 0.00381 67 4 Cu 1S 0.00041 -0.00076 -0.00338 0.00057 0.00661 68 2S -0.00639 -0.01398 -0.06682 0.09859 0.09348 69 3S -0.27657 -0.01605 -0.47499 2.49325 1.02014 70 4PX 0.02071 -0.01440 -0.02192 -0.02871 0.00499 71 4PY -0.00551 -0.02162 -0.02808 0.01792 0.01712 72 4PZ -0.02353 -0.02316 0.01091 -0.04201 -0.01866 73 5PX -0.18466 0.12166 0.22441 0.21243 0.01625 74 5PY 0.00153 0.21852 0.23710 -0.20151 -0.13905 75 5PZ 0.19428 0.15627 -0.15095 0.31189 0.21439 76 6PX 1.74610 0.79945 0.57580 -1.41624 -0.68524 77 6PY -3.29472 -0.75212 0.01354 -0.32085 0.27846 78 6PZ -1.96883 -1.55242 0.23137 -1.51355 -1.11848 79 7D 0 0.00476 0.00990 0.04825 -0.04406 -0.02496 80 7D+1 -0.02167 -0.00202 -0.01460 -0.05228 -0.02751 81 7D-1 -0.01892 0.01333 0.00125 0.00819 0.06968 82 7D+2 0.00943 0.05589 0.05657 -0.05338 -0.04185 83 7D-2 0.01451 -0.03185 -0.07157 0.03750 0.02312 84 8D 0 -0.00154 0.00356 0.01115 -0.00981 -0.00807 85 8D+1 -0.00357 -0.00057 -0.00287 -0.01060 -0.00804 86 8D-1 -0.00625 0.00092 -0.00116 0.00485 0.02058 87 8D+2 -0.00048 0.01446 0.02093 -0.01808 -0.01561 88 8D-2 0.00266 -0.01238 -0.02024 0.00932 0.00534 89 5 Cu 1S -0.00003 0.00148 -0.00795 0.00014 -0.00139 90 2S 0.00115 0.02311 -0.03081 0.00040 -0.00615 91 3S 0.06390 0.54377 0.53898 0.00183 -0.22301 92 4PX 0.02411 -0.01201 -0.02109 0.04001 -0.01609 93 4PY 0.01502 -0.07498 -0.00441 0.02407 -0.07742 94 4PZ 0.03511 0.03907 0.01793 0.05668 0.04542 95 5PX -0.20366 0.09001 0.15641 -0.43060 0.20856 96 5PY -0.12458 0.62699 0.09510 -0.25758 0.77006 97 5PZ -0.29071 -0.31916 -0.16677 -0.60694 -0.48712 98 6PX -1.44960 0.20597 -0.38588 0.55305 -0.11067 99 6PY -0.74043 0.50285 -0.00266 0.33809 -1.06945 100 6PZ -2.27867 -0.39154 0.25648 0.76959 0.55607 101 7D 0 0.02563 0.00178 -0.00577 -0.02966 -0.01300 102 7D+1 -0.00572 -0.00812 0.00227 0.00030 0.01788 103 7D-1 -0.00199 -0.01029 -0.02354 0.01380 0.00012 104 7D+2 -0.00730 -0.00135 -0.02636 0.00083 -0.02188 105 7D-2 -0.01220 0.00924 0.00914 0.01876 -0.01903 106 8D 0 0.00770 0.00152 -0.00167 -0.00525 -0.00057 107 8D+1 -0.00350 -0.00462 0.00216 0.00055 0.00300 108 8D-1 0.00214 -0.00266 -0.00364 0.00154 -0.00051 109 8D+2 -0.00424 0.00234 -0.00563 0.00101 -0.00274 110 8D-2 -0.00247 0.00413 0.00008 0.00289 -0.00027 111 6 Cu 1S -0.00052 -0.00061 -0.00345 -0.00029 0.00656 112 2S 0.00684 -0.01460 -0.07322 -0.09509 0.09446 113 3S 0.20023 0.00031 -0.59013 -2.48056 1.07555 114 4PX -0.02922 0.02050 -0.00915 -0.01607 0.01314 115 4PY -0.00099 0.00047 -0.02199 -0.04435 0.02092 116 4PZ 0.00835 0.02839 0.02910 -0.02458 -0.01142 117 5PX 0.22778 -0.15122 0.14097 0.09015 -0.13638 118 5PY 0.03570 0.04336 0.20050 0.38310 -0.22112 119 5PZ -0.11195 -0.24514 -0.26255 0.14835 0.04567 120 6PX -3.20424 1.92274 0.01984 -0.76471 0.57752 121 6PY 2.06378 -0.09093 -0.35482 -1.01225 1.02514 122 6PZ -0.52420 0.12519 -0.58116 -1.61449 0.64753 123 7D 0 -0.00149 -0.00570 -0.05783 -0.01170 0.01887 124 7D+1 0.02662 -0.02558 -0.02835 0.01061 0.03738 125 7D-1 0.01029 0.05775 0.07952 0.08426 -0.05251 126 7D+2 -0.00554 0.02673 0.03316 -0.00954 0.04314 127 7D-2 -0.01710 -0.00733 0.00871 0.03030 -0.04897 128 8D 0 -0.00063 -0.00527 -0.01305 -0.00177 0.00397 129 8D+1 0.00550 -0.00805 -0.01186 -0.00286 0.01241 130 8D-1 0.00396 0.01662 0.02579 0.02251 -0.01718 131 8D+2 0.00236 0.00504 0.00806 -0.00208 0.01133 132 8D-2 -0.00237 -0.00185 0.00213 0.00855 -0.01593 133 7 Cu 1S 0.00005 -0.00142 0.00599 -0.00008 0.00524 134 2S -0.00087 -0.02843 0.08033 -0.00121 0.02904 135 3S -0.02197 -0.51613 1.63690 -0.03362 0.00631 136 4PX -0.01114 -0.01000 0.04000 0.00091 -0.01704 137 4PY -0.00462 -0.07062 -0.03257 0.00249 0.02414 138 4PZ -0.01886 0.03591 -0.01373 0.00295 0.00080 139 5PX 0.10207 0.07126 -0.33170 -0.08081 0.15646 140 5PY 0.03996 0.60608 0.30368 -0.06986 -0.20382 141 5PZ 0.16891 -0.29773 0.09807 -0.13208 -0.01491 142 6PX -2.45612 -0.88903 1.63946 -0.47729 -0.16694 143 6PY -1.46783 -1.92880 -1.50786 -0.21403 1.15155 144 6PZ -3.62877 1.30937 -0.54616 -0.62852 -0.41059 145 7D 0 0.00030 -0.02209 0.01720 0.02360 0.02361 146 7D+1 -0.00692 -0.03838 0.06960 0.00726 0.02372 147 7D-1 0.01199 -0.03497 0.00880 -0.02730 0.03173 148 7D+2 -0.00936 -0.01687 -0.03075 0.01448 0.02779 149 7D-2 0.00547 -0.00844 0.01457 -0.02298 0.01112 150 8D 0 -0.00438 -0.00615 0.00529 0.00721 0.00403 151 8D+1 -0.00097 -0.01206 0.02021 0.00199 0.00807 152 8D-1 0.00400 -0.00983 0.00330 -0.00797 0.00685 153 8D+2 -0.00157 -0.00359 -0.00799 0.00394 0.00314 154 8D-2 0.00362 -0.00205 0.00422 -0.00699 0.00072 155 8 C 1S 0.00062 -0.03714 -0.04794 0.00137 0.03585 156 2S -0.00146 0.07743 0.08427 -0.00232 -0.07174 157 3S -0.00920 0.36895 0.64110 -0.01804 -0.48675 158 4PX 0.00215 0.00292 0.00843 -0.15780 0.10513 159 4PY -0.00240 0.04844 0.06832 -0.09675 -0.09267 160 4PZ 0.00163 -0.02612 -0.04539 -0.22825 -0.02880 161 5PX -0.02425 0.02873 -0.00377 -0.24486 0.06531 162 5PY -0.00852 0.15566 0.13535 -0.14993 -0.12912 163 5PZ -0.04018 -0.08690 -0.06858 -0.35537 0.02025 164 9 O 1S 0.00060 0.01368 0.00536 -0.00016 -0.00003 165 2S -0.00188 -0.04170 -0.01272 0.00054 -0.00236 166 3S -0.00100 -0.05531 -0.04453 0.00097 0.00535 167 4PX -0.01037 -0.01916 -0.00336 0.05777 -0.06003 168 4PY -0.00184 -0.02835 -0.03567 0.03619 0.03003 169 4PZ -0.01082 0.02760 0.02123 0.08308 0.02778 170 5PX -0.00416 -0.01915 -0.00224 0.08826 -0.05340 171 5PY 0.00231 -0.02578 -0.06524 0.05499 0.05835 172 5PZ -0.00473 0.02634 0.03435 0.12744 0.00979 111 112 113 114 115 V V V V V EIGENVALUES -- 0.19164 0.21901 0.22391 0.22579 0.23111 1 1 Cu 1S 0.00802 0.00230 -0.00574 0.01752 -0.00419 2 2S 0.04707 0.04152 -0.03122 0.10995 -0.09196 3 3S 0.57527 0.71702 0.61545 0.89583 -2.76121 4 4PX 0.02283 0.03999 0.04850 0.03534 -0.02054 5 4PY 0.02589 0.00447 0.00070 -0.00100 -0.04015 6 4PZ -0.01352 0.01381 -0.02266 0.04974 -0.05138 7 5PX -0.31733 -0.64254 -1.16904 -0.72707 0.23390 8 5PY -0.37090 -0.03155 -0.15402 0.14207 0.76532 9 5PZ 0.19015 -0.15947 0.48920 -0.83035 1.09065 10 6PX 0.11635 0.86591 1.87847 0.37709 0.25647 11 6PY 0.25829 -0.50819 -0.12252 -0.47330 0.68638 12 6PZ -0.49069 -0.16625 -0.91714 0.69717 0.05428 13 7D 0 -0.01092 -0.01979 -0.09278 0.08103 -0.01721 14 7D+1 0.00632 0.02896 0.05967 0.07065 -0.03663 15 7D-1 -0.02673 -0.00087 -0.00965 0.03440 -0.03100 16 7D+2 -0.03428 0.00966 0.05665 0.03646 0.01864 17 7D-2 0.05518 0.02181 0.06375 0.03327 0.01254 18 8D 0 -0.00366 -0.00553 -0.02905 0.00759 -0.01423 19 8D+1 0.00324 0.00472 0.01665 0.00552 0.00344 20 8D-1 0.00145 -0.00035 -0.00477 0.00249 -0.01709 21 8D+2 -0.00452 0.00970 0.01274 0.00703 -0.00276 22 8D-2 0.00460 0.00398 0.02093 0.01479 0.00413 23 2 Cu 1S 0.00030 -0.00554 -0.00294 -0.02315 -0.00856 24 2S 0.00227 -0.05353 -0.00882 -0.07098 0.06786 25 3S 0.04164 -1.73634 0.44966 3.53479 5.93053 26 4PX -0.00419 0.04293 -0.06437 -0.04747 0.04499 27 4PY -0.00274 -0.04356 -0.03210 0.05079 -0.02434 28 4PZ -0.00622 -0.01151 -0.08556 0.02886 -0.01763 29 5PX 0.02198 -0.87217 1.05035 0.71103 -0.90541 30 5PY 0.01651 0.97334 0.46122 -1.46095 -0.02593 31 5PZ 0.03979 0.20233 1.45965 -0.17400 0.58003 32 6PX -0.19266 1.84848 -1.96503 -1.49703 0.88921 33 6PY -0.11847 -0.79525 -1.03865 0.91399 -1.35060 34 6PZ -0.21913 -0.91567 -2.56661 1.16573 0.02422 35 7D 0 -0.03508 0.01072 0.06087 -0.05780 0.02365 36 7D+1 -0.00158 -0.03455 -0.02737 -0.06241 0.02889 37 7D-1 0.01914 -0.02146 -0.00263 -0.01997 0.07521 38 7D+2 -0.00241 0.01517 -0.02354 -0.00451 0.06084 39 7D-2 0.02352 0.03242 -0.03725 -0.05482 -0.01544 40 8D 0 -0.00115 0.00853 0.02179 -0.02663 -0.00407 41 8D+1 -0.00146 -0.00927 -0.00745 -0.02290 -0.00862 42 8D-1 0.00237 0.00277 -0.00731 -0.02098 -0.00623 43 8D+2 -0.00134 0.01556 -0.00715 -0.01812 -0.00115 44 8D-2 0.00146 0.01194 -0.01512 -0.01915 -0.00169 45 3 Cu 1S -0.00813 0.00235 0.00920 0.01608 -0.00408 46 2S -0.04709 0.04305 0.05279 0.10116 -0.09240 47 3S -0.52103 0.83208 -0.46062 0.97776 -2.85036 48 4PX -0.01086 0.00458 -0.04326 -0.01615 0.04898 49 4PY -0.01740 -0.01841 -0.00517 -0.03795 0.00167 50 4PZ 0.02780 -0.04098 0.02600 -0.04659 0.04892 51 5PX 0.15573 -0.13079 0.88325 0.11163 -1.10991 52 5PY 0.24865 0.30465 0.15908 0.75949 -0.02576 53 5PZ -0.38532 0.64508 -0.76282 0.89700 -0.82829 54 6PX -0.33617 0.74728 -1.62824 0.11682 -0.13780 55 6PY -0.37392 -0.68764 0.05087 -0.86292 0.42472 56 6PZ 0.11533 -0.45661 1.16706 -0.50492 -0.62072 57 7D 0 -0.02917 0.04255 -0.11215 0.05939 0.00860 58 7D+1 -0.00798 0.00529 0.03953 0.05971 -0.05390 59 7D-1 0.04897 0.00783 -0.00438 0.06686 -0.01642 60 7D+2 0.02622 -0.01504 0.05467 0.01575 -0.00292 61 7D-2 -0.02747 0.00060 0.03876 0.05783 0.00667 62 8D 0 -0.00443 0.01184 -0.03280 0.02031 0.00660 63 8D+1 -0.00398 -0.00353 0.00792 0.00190 -0.01037 64 8D-1 0.00410 0.00678 -0.00039 0.00241 -0.00581 65 8D+2 0.00277 -0.00103 0.01716 0.00077 -0.01982 66 8D-2 0.00108 -0.00038 0.00938 0.01059 -0.00006 67 4 Cu 1S 0.01182 -0.00905 0.00471 0.02213 0.03837 68 2S 0.02666 -0.08695 0.03193 0.12127 0.28182 69 3S -2.00601 -0.32853 -0.33556 -0.65084 0.37802 70 4PX -0.08736 -0.07229 0.00646 0.01040 0.00090 71 4PY -0.00206 -0.01231 -0.00135 -0.02466 0.03008 72 4PZ 0.04234 0.01539 -0.02126 -0.03122 0.01663 73 5PX 1.42443 1.09409 -0.19261 0.03555 0.48443 74 5PY 0.28369 0.44578 -0.11572 0.72880 0.39861 75 5PZ -0.44371 -0.37490 0.51521 0.51736 -0.06531 76 6PX -1.85281 -1.85831 0.40674 0.16697 -0.44738 77 6PY 0.32682 0.18155 -0.54606 -1.10750 -0.13664 78 6PZ 1.43307 0.62798 -0.76534 -0.50365 0.40378 79 7D 0 0.05768 0.07794 -0.05037 0.00684 -0.02954 80 7D+1 -0.05177 -0.00068 0.00057 0.00017 -0.08846 81 7D-1 0.00158 -0.01314 0.02235 -0.02200 -0.01916 82 7D+2 0.04266 -0.01803 0.01749 0.01414 -0.05254 83 7D-2 -0.02426 -0.02518 -0.01356 -0.03696 -0.01804 84 8D 0 0.02109 0.02345 -0.01178 0.01182 0.01943 85 8D+1 -0.01919 -0.00331 -0.00069 -0.00278 -0.01114 86 8D-1 -0.00181 -0.00949 0.00922 0.00931 0.00941 87 8D+2 0.01103 0.00602 0.00888 0.02759 0.01096 88 8D-2 -0.01869 -0.01022 -0.00426 -0.03217 -0.03362 89 5 Cu 1S -0.00001 -0.00943 0.00027 0.00672 0.00284 90 2S 0.00004 -0.04623 -0.00666 -0.02705 -0.11556 91 3S 0.01132 1.41790 -0.15826 -1.45411 -2.69087 92 4PX 0.03839 0.00550 0.00078 -0.03096 -0.06205 93 4PY 0.02443 -0.02915 0.00730 0.03937 0.00861 94 4PZ 0.05468 0.00899 0.00854 0.00288 0.03892 95 5PX -0.56001 -0.24566 0.00302 0.55555 1.03585 96 5PY -0.35207 0.81208 -0.15399 -1.14333 -0.15044 97 5PZ -0.79613 -0.18347 -0.09141 0.12985 -0.63307 98 6PX 1.03023 -0.19424 0.10526 0.44944 0.06001 99 6PY 0.64610 -1.30884 0.12684 1.00531 -0.65875 100 6PZ 1.47273 0.69486 0.01798 -0.75784 0.23169 101 7D 0 -0.08677 -0.05307 0.02042 0.03267 -0.01563 102 7D+1 0.04020 -0.03707 0.02178 -0.00795 0.06187 103 7D-1 -0.02627 -0.03207 -0.04724 -0.00978 -0.01253 104 7D+2 0.05427 -0.04132 0.03083 0.01470 -0.07073 105 7D-2 0.02952 -0.05796 -0.02172 0.06597 -0.01729 106 8D 0 -0.01902 -0.01531 0.00757 0.02447 0.00339 107 8D+1 0.00908 0.00404 -0.00144 -0.00923 -0.00026 108 8D-1 -0.00585 0.00326 -0.00231 -0.00747 -0.00564 109 8D+2 0.01214 -0.01189 0.00149 0.01961 -0.00330 110 8D-2 0.00624 -0.02531 0.00143 0.04365 0.00866 111 6 Cu 1S -0.01213 -0.00838 0.00157 0.02156 0.03784 112 2S -0.02984 -0.08487 0.00476 0.11805 0.28163 113 3S 1.96333 -0.47858 0.18542 -0.59425 0.59128 114 4PX 0.07158 -0.03767 -0.01290 0.04163 -0.02462 115 4PY -0.00828 0.00786 -0.00868 -0.00458 0.01310 116 4PZ -0.06394 0.06505 0.00315 0.01079 -0.01968 117 5PX -0.87780 0.59246 0.32017 -0.73670 0.13287 118 5PY 0.06529 0.14730 0.35094 0.20548 0.20040 119 5PZ 1.23322 -1.10120 -0.25868 -0.45050 -0.57079 120 6PX 2.09381 -1.33137 -0.82248 1.05092 -0.45034 121 6PY -0.20664 0.42134 0.03895 -0.65586 -0.10759 122 6PZ -1.08173 1.38848 0.06672 0.52174 0.34061 123 7D 0 0.04204 -0.06171 -0.03079 -0.02201 -0.04936 124 7D+1 0.03731 0.02284 0.00997 -0.02298 -0.04448 125 7D-1 -0.02337 0.01192 -0.00719 0.02820 -0.07983 126 7D+2 -0.05970 0.01158 -0.00215 -0.01304 0.00642 127 7D-2 -0.03156 0.04919 0.05033 -0.01104 -0.03587 128 8D 0 0.02493 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0.01513 0.00445 -0.00937 0.02752 168 4PY -0.01998 -0.03025 0.00941 0.04074 0.11006 169 4PZ -0.04460 0.00093 0.00534 -0.01090 -0.06404 170 5PX -0.08704 0.04230 0.02171 -0.04124 0.00453 171 5PY -0.05550 -0.11619 0.02086 0.03300 0.16579 172 5PZ -0.12846 0.02179 0.03761 0.00726 -0.07195 116 117 118 119 120 V V V V V EIGENVALUES -- 0.24278 0.26120 0.26582 0.27761 0.29626 1 1 Cu 1S -0.00715 -0.00103 0.02385 0.00172 0.00140 2 2S -0.05662 0.00164 0.01344 -0.09705 0.07373 3 3S -0.57600 1.70663 -4.09290 -6.07677 2.75975 4 4PX -0.01868 0.01485 0.00091 -0.00346 0.01686 5 4PY 0.00032 0.01530 -0.03690 -0.07246 0.02813 6 4PZ -0.01577 -0.00226 -0.03119 -0.04388 0.02366 7 5PX 0.66753 -0.58232 0.22108 0.17480 -0.70713 8 5PY -0.37448 -0.76932 1.19090 2.12275 -0.90657 9 5PZ 0.62392 0.13160 0.61933 1.11610 -0.83218 10 6PX -0.91193 -0.40309 0.16495 -0.33912 -0.33887 11 6PY 1.18164 0.23098 0.33526 0.38694 -0.30399 12 6PZ -0.66454 -0.72035 0.49859 0.56619 0.06261 13 7D 0 -0.05518 -0.03547 0.02448 0.03313 -0.00994 14 7D+1 0.02281 0.04009 -0.01037 0.01525 0.00593 15 7D-1 -0.02170 -0.02628 -0.06722 -0.09081 -0.00787 16 7D+2 -0.07801 -0.02156 0.01372 0.04865 0.03936 17 7D-2 -0.06886 -0.01408 0.01912 0.00087 0.00159 18 8D 0 -0.02198 -0.02345 0.02437 0.00702 0.00182 19 8D+1 -0.01577 0.01177 -0.00890 -0.01101 0.01572 20 8D-1 -0.01314 0.00719 -0.00486 -0.01478 0.01759 21 8D+2 -0.02733 -0.00889 0.01953 0.02434 -0.00716 22 8D-2 -0.01644 0.01675 -0.01016 -0.00691 0.01505 23 2 Cu 1S -0.00050 0.01637 0.02821 -0.00082 0.00076 24 2S -0.00185 0.19782 0.14969 -0.00433 -0.00136 25 3S 0.04052 7.53587 1.83103 -0.08842 -0.18675 26 4PX -0.04146 0.04614 -0.03441 -0.01557 0.01697 27 4PY -0.02314 0.05300 0.03745 -0.01211 0.00897 28 4PZ -0.05711 -0.05404 0.00647 -0.02531 0.02627 29 5PX 0.79237 -0.90848 1.44380 0.40893 -0.97758 30 5PY 0.42716 -1.59691 -0.58223 0.33871 -0.53767 31 5PZ 1.07850 1.29534 -0.69768 0.71933 -1.50263 32 6PX -1.13980 0.50533 0.09246 0.96077 0.17972 33 6PY -0.63650 -1.85425 0.24698 0.62617 0.09459 34 6PZ -1.59062 0.36766 -0.12259 1.45882 0.16884 35 7D 0 0.06295 -0.01529 -0.03063 -0.00913 -0.09926 36 7D+1 -0.00552 -0.03864 0.03683 -0.04791 0.01501 37 7D-1 -0.02140 0.01026 0.02469 0.07859 0.02302 38 7D+2 -0.00678 0.02638 -0.03861 -0.05707 0.02380 39 7D-2 -0.04012 -0.03178 -0.06635 0.03750 0.05166 40 8D 0 0.01446 -0.01318 -0.00582 0.00795 -0.02452 41 8D+1 -0.00211 -0.03630 0.03022 -0.01761 0.00377 42 8D-1 -0.00321 -0.01217 0.03909 0.02112 0.00888 43 8D+2 -0.00361 0.00762 0.00294 -0.02101 0.00409 44 8D-2 -0.00884 -0.01068 -0.03719 0.00724 0.01346 45 3 Cu 1S 0.00740 -0.00045 0.02409 -0.00505 -0.00075 46 2S 0.05644 0.00348 0.02174 0.08908 -0.07298 47 3S 0.48932 1.60911 -3.71765 6.30167 -2.88516 48 4PX -0.00498 0.00358 0.03446 -0.06127 0.02269 49 4PY -0.01547 0.00751 -0.01072 0.03363 -0.00516 50 4PZ -0.01765 -0.01933 0.02207 -0.05099 0.03364 51 5PX 0.10410 -0.12119 -0.71896 1.60750 -0.71752 52 5PY 0.86320 -0.43923 0.46164 -1.05018 0.10031 53 5PZ 0.46253 0.84153 -0.83437 1.55197 -1.24929 54 6PX 0.20944 0.32853 -0.41111 0.76225 0.07563 55 6PY -1.57984 0.66620 -0.03406 -0.14269 0.16448 56 6PZ -0.28585 0.37088 -0.37600 0.07961 -0.42996 57 7D 0 0.05115 0.00526 -0.00789 0.01216 -0.01535 58 7D+1 -0.02213 0.00855 -0.03658 0.05513 0.02582 59 7D-1 0.02446 0.00267 -0.00677 -0.03823 -0.02353 60 7D+2 0.08039 -0.06005 -0.02299 0.04507 0.00077 61 7D-2 0.07207 -0.01779 0.05368 -0.07650 0.00064 62 8D 0 0.01945 0.02502 -0.01407 0.00739 -0.01728 63 8D+1 0.00889 0.00881 -0.00897 0.02585 -0.02452 64 8D-1 0.02516 -0.01174 0.01659 -0.01624 0.00349 65 8D+2 0.01894 -0.01066 0.01382 -0.00523 -0.00280 66 8D-2 0.02210 -0.01203 0.01635 -0.01211 0.00113 67 4 Cu 1S -0.02292 -0.00013 -0.02152 0.01459 0.01606 68 2S -0.08102 0.00327 -0.11355 0.17849 0.20665 69 3S 2.92445 0.33781 2.99300 5.42446 6.31538 70 4PX -0.00389 -0.01908 -0.03381 0.02583 0.04479 71 4PY 0.07352 0.02344 -0.05793 -0.04476 -0.00745 72 4PZ 0.03160 0.02548 0.00829 0.05312 0.09025 73 5PX -0.40192 -0.01327 0.81128 -0.49005 -1.52051 74 5PY -2.22863 -1.60659 0.93250 1.78755 -0.99425 75 5PZ -0.76571 -0.27538 -0.48601 -0.93356 -2.57692 76 6PX -0.46394 0.03840 0.28140 0.10750 -0.46257 77 6PY 2.89662 0.60863 0.36195 0.87132 0.11326 78 6PZ 1.19070 0.39451 -0.20882 -0.53874 -0.95623 79 7D 0 0.00460 -0.03028 0.04899 0.00704 0.04839 80 7D+1 0.00231 -0.02714 -0.02782 0.03520 0.05380 81 7D-1 0.02898 0.07832 0.05897 0.04457 0.00573 82 7D+2 -0.00491 0.04958 0.00439 -0.03712 0.01931 83 7D-2 0.06251 0.02787 -0.01423 -0.03164 0.04342 84 8D 0 -0.00133 -0.02389 0.00123 -0.00026 0.01283 85 8D+1 0.01321 -0.01279 -0.01857 0.00399 0.03059 86 8D-1 0.01924 0.02379 0.00732 0.00385 -0.00240 87 8D+2 -0.01433 0.00590 -0.04042 -0.01302 -0.00140 88 8D-2 0.04628 0.03433 -0.00321 -0.02071 0.02364 89 5 Cu 1S 0.00005 0.01170 0.00608 -0.00162 -0.00043 90 2S -0.00126 -0.02276 -0.05193 -0.00560 -0.00517 91 3S -0.06981 -4.86757 -4.77858 0.12053 -0.16509 92 4PX 0.01316 -0.05061 -0.05419 0.01985 0.00734 93 4PY 0.00939 0.02319 0.04660 0.01147 0.00650 94 4PZ 0.02076 0.02455 0.01928 0.02912 0.01548 95 5PX -0.36652 1.48175 1.48703 -0.53920 -0.35606 96 5PY -0.26507 -0.63373 -1.28986 -0.27167 -0.25167 97 5PZ -0.56512 -0.74351 -0.50477 -0.75209 -0.64339 98 6PX 0.63920 0.56588 0.66493 -0.33135 -0.02930 99 6PY 0.40854 -0.80879 -0.15793 -0.18548 -0.04170 100 6PZ 0.89688 -0.03115 -0.40237 -0.44716 -0.05036 101 7D 0 -0.04142 0.01241 0.04024 -0.03098 -0.07749 102 7D+1 0.01339 0.05981 -0.02229 0.04920 0.00906 103 7D-1 -0.00174 -0.02226 -0.04170 -0.06241 0.02264 104 7D+2 0.01770 -0.05471 0.01783 0.06098 0.00539 105 7D-2 0.02007 0.03310 0.08498 -0.01544 0.04683 106 8D 0 -0.02314 0.00821 0.01094 -0.00992 -0.01619 107 8D+1 0.01013 0.02536 0.01210 0.00503 0.00927 108 8D-1 -0.00589 -0.00128 -0.01115 -0.00315 -0.00629 109 8D+2 0.01392 -0.01343 -0.01012 0.00702 0.01084 110 8D-2 0.00942 0.01276 0.02412 0.00088 0.00334 111 6 Cu 1S 0.02379 0.00078 -0.02126 -0.01154 -0.01559 112 2S 0.08692 0.00738 -0.11395 -0.15606 -0.19393 113 3S -2.87826 0.45928 2.77594 -5.40507 -5.79403 114 4PX 0.05537 -0.03799 -0.00281 0.01670 0.05095 115 4PY -0.04329 0.01040 -0.03469 0.06965 0.05961 116 4PZ 0.04031 -0.00152 0.05394 0.00312 0.05251 117 5PX -1.27426 0.78292 0.50789 0.03244 -1.76588 118 5PY 1.22215 -1.04379 0.58067 -2.01781 -0.89771 119 5PZ -1.63881 0.86977 -0.96632 0.43764 -2.32863 120 6PX 2.27587 -0.48504 0.12975 -0.16442 -0.54004 121 6PY -1.84327 0.25412 0.28719 -0.89941 -0.65702 122 6PZ 1.32055 -0.40660 -0.41593 0.45905 -0.54123 123 7D 0 -0.04973 0.05702 -0.02361 0.02078 -0.03910 124 7D+1 -0.02559 -0.01076 0.02287 -0.06669 -0.04460 125 7D-1 0.02733 0.01194 0.00963 -0.01442 -0.02974 126 7D+2 -0.02730 0.07524 0.07395 -0.00410 -0.00487 127 7D-2 -0.01913 -0.04246 0.00553 0.02837 -0.05987 128 8D 0 -0.03707 0.03688 -0.01986 0.01902 -0.02113 129 8D+1 -0.02838 -0.00374 0.01436 -0.01014 -0.02206 130 8D-1 0.02362 -0.01957 -0.03527 -0.00080 -0.00876 131 8D+2 -0.00741 0.02000 0.00479 0.00483 0.00886 132 8D-2 -0.01084 -0.01418 -0.00862 0.01272 -0.02229 133 7 Cu 1S 0.00012 0.01996 0.00624 -0.00126 -0.00226 134 2S 0.00049 0.00886 0.14071 -0.01323 -0.01263 135 3S 0.07407 -6.57143 4.85627 -0.25771 -0.03071 136 4PX -0.03211 0.05234 -0.04838 -0.00230 0.03226 137 4PY -0.02122 0.00090 0.02734 -0.00587 0.01730 138 4PZ -0.04600 -0.03647 0.02039 -0.01012 0.04330 139 5PX 0.64308 -1.66992 1.31626 0.50162 -1.27575 140 5PY 0.41924 -0.18174 -0.07977 0.39417 -0.73166 141 5PZ 0.90369 1.21091 -0.79894 0.90823 -1.82916 142 6PX -1.15198 -0.73977 0.38376 -0.02589 -0.55795 143 6PY -0.77740 0.04766 0.05179 -0.01579 -0.33408 144 6PZ -1.68850 0.47267 -0.25108 -0.00446 -0.82627 145 7D 0 -0.06413 -0.02662 0.00287 -0.04126 0.06566 146 7D+1 0.01952 0.04653 0.00905 -0.00866 -0.05458 147 7D-1 -0.00156 -0.04732 0.00329 0.03471 0.05305 148 7D+2 0.02716 -0.09525 0.00031 -0.01399 -0.07052 149 7D-2 0.03223 -0.01000 0.00594 0.03694 -0.00501 150 8D 0 -0.01103 -0.00523 0.01832 -0.03285 0.02873 151 8D+1 0.00267 0.01694 -0.01364 0.00560 -0.01189 152 8D-1 0.00060 0.00170 0.00803 0.00788 0.00406 153 8D+2 0.00379 -0.01610 0.03199 0.00424 -0.01334 154 8D-2 0.00590 -0.01047 0.02638 0.01714 -0.01062 155 8 C 1S 0.00059 0.01467 -0.04700 0.00347 0.00060 156 2S -0.00133 0.06719 0.06848 -0.00534 0.00018 157 3S -0.01182 -0.89359 1.03657 -0.07116 -0.01782 158 4PX -0.07072 -0.13557 0.14040 -0.01021 -0.00952 159 4PY -0.04400 0.01560 -0.04911 -0.00795 -0.01122 160 4PZ -0.10647 0.08184 -0.07520 -0.01576 -0.02873 161 5PX -0.69692 -0.26309 -0.08510 0.30783 -0.49876 162 5PY -0.42182 -0.87817 -0.58704 0.18816 -0.32973 163 5PZ -1.02095 0.53088 0.33921 0.43730 -0.68651 164 9 O 1S -0.00056 0.03044 0.04247 -0.00098 0.00135 165 2S 0.00174 -0.05504 -0.05561 0.00099 -0.00093 166 3S 0.00336 -0.41030 -0.67767 0.01800 -0.02574 167 4PX 0.01031 0.02852 -0.00370 -0.01158 -0.00505 168 4PY 0.00749 -0.05111 -0.10166 0.00004 -0.00115 169 4PZ 0.01390 0.00366 0.04184 -0.01823 -0.00896 170 5PX 0.13879 0.05338 -0.03244 -0.06245 0.07432 171 5PY 0.08636 -0.01847 -0.18508 -0.02776 0.04440 172 5PZ 0.20224 -0.02495 0.09003 -0.09453 0.10726 121 122 123 124 125 V V V V V EIGENVALUES -- 0.30098 0.30832 0.42061 0.43080 0.53755 1 1 Cu 1S 0.00462 0.01136 -0.02618 -0.00809 -0.00754 2 2S 0.04652 -0.04201 -0.03002 -0.01276 0.00487 3 3S 1.03391 -3.23275 2.08016 0.80545 0.07926 4 4PX -0.00610 -0.01394 0.00620 -0.00739 -0.00268 5 4PY 0.01768 -0.03177 0.01878 0.00446 0.00190 6 4PZ 0.00455 -0.03167 0.00528 -0.00720 0.00163 7 5PX 0.47565 0.18678 -0.12887 0.10703 0.02282 8 5PY -0.81710 0.91913 -0.76422 -0.19791 -0.06925 9 5PZ -0.04904 0.96848 -0.10065 0.04869 -0.03154 10 6PX 0.00802 0.30457 -0.16382 -0.55453 -0.26610 11 6PY -0.06882 0.28611 -0.33475 -0.22306 0.23398 12 6PZ -0.03974 0.27652 0.21587 -0.57355 -0.22899 13 7D 0 -0.00279 -0.03544 -0.02881 0.01867 0.02508 14 7D+1 -0.02830 -0.03191 0.00827 -0.01033 0.00489 15 7D-1 -0.01418 -0.02684 0.00890 -0.03426 0.01475 16 7D+2 -0.05270 0.04644 -0.04131 0.01189 0.00685 17 7D-2 -0.04591 -0.01742 0.01471 -0.00491 -0.00080 18 8D 0 -0.01027 0.00135 0.00402 -0.02092 -0.03456 19 8D+1 -0.00054 0.00369 -0.00035 0.00644 -0.00320 20 8D-1 0.00721 -0.01317 -0.00135 0.03741 -0.00978 21 8D+2 -0.02271 0.00902 0.01240 -0.02668 -0.01895 22 8D-2 -0.00438 0.00482 -0.01129 0.00608 0.00261 23 2 Cu 1S -0.01231 0.03282 -0.01500 0.00106 -0.05843 24 2S 0.01025 0.31802 -0.00195 0.00202 -0.14454 25 3S 2.90397 7.45913 1.89812 -0.04986 0.41837 26 4PX -0.01804 0.05172 0.01026 0.00428 -0.00082 27 4PY 0.03338 0.06139 0.01334 0.00265 -0.01153 28 4PZ -0.00119 -0.06068 -0.01239 0.00660 0.00549 29 5PX 1.07017 -1.84642 -0.19854 -0.02416 0.00911 30 5PY -1.94905 -1.19983 -0.71877 -0.00902 0.00181 31 5PZ 0.03520 1.73304 0.43670 -0.05384 -0.00890 32 6PX -0.29777 -0.66757 -0.65293 -0.11038 0.55307 33 6PY -0.35575 -0.48154 0.27629 -0.04963 -0.48816 34 6PZ 0.43628 0.67347 0.32612 -0.16496 -0.16641 35 7D 0 -0.02301 0.02894 0.00983 -0.02326 -0.00207 36 7D+1 0.06886 0.00718 -0.03630 -0.01006 0.00892 37 7D-1 -0.04534 -0.03488 -0.03297 0.02957 0.04871 38 7D+2 -0.10905 -0.01109 0.00803 -0.01679 0.03391 39 7D-2 0.00172 0.07307 0.03909 0.02398 -0.03461 40 8D 0 -0.01479 0.01132 -0.01163 0.02086 -0.00726 41 8D+1 0.00406 -0.00333 0.01423 0.01067 -0.02700 42 8D-1 -0.02364 -0.00056 0.00512 -0.02773 -0.06531 43 8D+2 -0.03506 0.01049 -0.01551 0.01632 -0.04190 44 8D-2 -0.00522 0.01893 -0.02231 -0.02198 0.03201 45 3 Cu 1S 0.00461 0.01053 -0.02571 0.00838 -0.00815 46 2S 0.04616 -0.04528 -0.02943 0.01188 0.00385 47 3S 1.09234 -3.14385 1.99755 -0.82239 0.05527 48 4PX -0.01369 0.03121 -0.00786 -0.00107 -0.00310 49 4PY 0.01493 -0.00343 0.00969 -0.01002 0.00146 50 4PZ -0.00468 0.03520 -0.01593 -0.00484 0.00077 51 5PX 0.55075 -1.02986 0.27913 -0.07694 0.05680 52 5PY -0.82699 0.14282 -0.49188 0.22180 -0.04078 53 5PZ 0.01279 -0.85071 0.51333 -0.01704 0.02338 54 6PX 0.10316 -0.18201 -0.14127 -0.31725 -0.01108 55 6PY -0.02068 -0.02588 -0.30588 -0.33253 0.39351 56 6PZ 0.00700 -0.45960 0.25517 -0.69534 0.13931 57 7D 0 -0.06495 0.00349 0.01259 0.01573 -0.00317 58 7D+1 0.00545 -0.06755 0.02382 0.02227 0.01700 59 7D-1 -0.03524 0.01410 -0.03741 -0.00576 0.01226 60 7D+2 -0.01430 -0.00234 -0.01944 0.00855 0.01859 61 7D-2 -0.02794 -0.01893 -0.02201 -0.02845 0.01180 62 8D 0 -0.00685 0.00441 -0.00620 -0.01235 0.00573 63 8D+1 0.01138 -0.00899 -0.00768 -0.02961 -0.01019 64 8D-1 -0.01590 0.00466 0.01569 0.01884 -0.02171 65 8D+2 -0.00623 -0.00723 0.00336 -0.00776 -0.02272 66 8D-2 -0.01582 0.01035 -0.00055 0.03368 -0.02148 67 4 Cu 1S -0.00345 -0.01861 0.00169 0.08319 0.05079 68 2S -0.10165 -0.18969 -0.02027 0.29521 0.15894 69 3S -4.32433 -2.62554 -2.02214 -5.63510 -1.52745 70 4PX -0.04432 -0.00639 0.00104 0.01148 0.01037 71 4PY 0.07485 -0.02390 0.02314 0.04782 0.02857 72 4PZ -0.03459 -0.07064 -0.01072 -0.00766 0.00000 73 5PX 1.20970 -0.32485 0.28978 0.52669 0.25302 74 5PY -1.79958 0.48883 -1.03301 0.52409 0.24843 75 5PZ 0.63785 1.88755 0.14828 0.24650 0.10616 76 6PX 0.34011 -0.02905 0.64233 1.01299 0.16145 77 6PY -0.70726 -0.09165 -0.82464 1.16648 0.32459 78 6PZ 0.37828 0.66066 -0.60304 1.27777 0.62885 79 7D 0 0.04678 -0.04715 -0.01271 -0.01546 -0.03101 80 7D+1 -0.01166 0.04792 0.03690 0.04338 0.02022 81 7D-1 0.01861 0.05829 0.01622 0.04822 0.02604 82 7D+2 -0.00500 0.03069 -0.02024 -0.00952 -0.03841 83 7D-2 0.05522 -0.00178 -0.03300 0.06667 0.09237 84 8D 0 0.00990 -0.01611 0.01095 0.05135 0.08136 85 8D+1 -0.01127 0.00107 -0.02399 -0.02518 -0.02951 86 8D-1 0.01461 0.01105 0.02730 -0.00563 -0.05058 87 8D+2 0.03130 -0.00582 -0.01910 0.07692 0.08706 88 8D-2 0.00256 -0.01241 0.00585 -0.09918 -0.16917 89 5 Cu 1S 0.01136 0.02146 0.02512 0.00073 -0.03206 90 2S 0.01214 0.18377 0.11011 0.00268 -0.11482 91 3S -0.83161 3.43615 -0.70875 0.00403 0.90062 92 4PX -0.00409 0.05612 0.01215 -0.00329 -0.00652 93 4PY 0.00298 -0.00263 0.01382 -0.00231 -0.00287 94 4PZ 0.00342 -0.03644 -0.01460 -0.00532 0.00558 95 5PX 0.32702 -1.56707 -0.01631 0.16893 -0.07123 96 5PY -0.63782 -0.20390 -0.23253 0.10855 0.00814 97 5PZ -0.02116 1.12946 0.11668 0.25069 0.04950 98 6PX 0.23708 -0.23949 -0.06634 -0.03901 -0.28414 99 6PY 0.20202 0.21833 0.58457 -0.02682 -0.40207 100 6PZ -0.27035 0.06170 -0.20160 -0.06351 0.36511 101 7D 0 0.00885 0.01661 -0.00449 -0.03351 -0.02476 102 7D+1 0.00047 -0.06984 -0.04277 0.01597 0.04507 103 7D-1 0.04184 -0.02073 -0.05556 -0.01154 0.01228 104 7D+2 0.04832 0.05007 -0.01877 0.02326 -0.04247 105 7D-2 -0.00991 0.04521 0.03349 0.01060 -0.04596 106 8D 0 0.01804 -0.00006 0.01041 0.03890 0.02537 107 8D+1 0.00169 -0.02069 0.03986 -0.01472 -0.05699 108 8D-1 -0.01269 -0.00503 0.04958 0.00668 -0.02003 109 8D+2 0.00383 0.01181 0.02049 -0.02088 0.04519 110 8D-2 0.03725 0.00506 -0.02018 -0.01524 0.05204 111 6 Cu 1S -0.00534 -0.01862 -0.00015 -0.08488 0.04935 112 2S -0.12346 -0.19953 -0.02506 -0.30074 0.15426 113 3S -4.98009 -3.12269 -1.86187 5.68882 -1.45271 114 4PX -0.01226 0.06707 0.00126 0.00589 -0.00551 115 4PY 0.09937 0.02371 0.02241 -0.03775 0.01834 116 4PZ 0.00902 0.03553 -0.01053 0.03387 -0.02311 117 5PX 0.51101 -1.96432 0.36166 0.17126 -0.06887 118 5PY -2.33584 -0.54424 -0.97010 -0.08651 0.05263 119 5PZ -0.34673 -0.50855 0.28134 0.75490 -0.35142 120 6PX 0.01638 -0.56827 1.06988 1.05053 -0.55207 121 6PY -0.94485 -0.47165 -0.54209 0.11183 -0.10867 122 6PZ -0.02813 -0.08961 0.03610 1.72051 -0.43119 123 7D 0 0.01782 0.05424 -0.01384 -0.07473 0.07392 124 7D+1 0.01791 0.02453 0.03509 -0.05625 0.04190 125 7D-1 -0.02827 0.04141 0.01981 0.01415 -0.06047 126 7D+2 0.04249 0.00450 -0.02273 -0.01029 -0.00348 127 7D-2 0.04799 -0.05716 -0.03322 0.00251 0.00264 128 8D 0 0.00785 -0.00266 -0.00825 0.07815 -0.14154 129 8D+1 -0.01424 0.00183 0.01316 0.05264 -0.07640 130 8D-1 0.01709 0.00046 -0.02468 -0.09818 0.13191 131 8D+2 0.02975 -0.00141 0.03068 -0.03759 0.01351 132 8D-2 0.00387 -0.02402 -0.00525 -0.00409 0.01688 133 7 Cu 1S 0.04004 0.00270 -0.01556 0.00054 -0.00998 134 2S 0.30200 0.03546 -0.06671 0.00372 -0.05529 135 3S 4.98677 0.80972 -1.22678 0.00891 0.87638 136 4PX -0.07797 0.00320 0.00532 0.00070 0.00201 137 4PY 0.03373 0.01494 -0.01866 0.00142 -0.01145 138 4PZ 0.04111 -0.00775 0.00444 0.00194 0.00362 139 5PX 1.89341 -0.50366 -0.19054 0.11007 0.10144 140 5PY -1.26132 -0.36518 -0.17158 0.05927 -0.06185 141 5PZ -0.84544 0.46143 0.19431 0.13681 -0.04134 142 6PX 0.53825 -0.08207 -0.24141 -0.15988 0.27837 143 6PY -0.42023 0.34953 -0.29508 -0.08827 -0.46067 144 6PZ -0.23937 -0.08795 0.27501 -0.24293 0.00256 145 7D 0 -0.02432 -0.00855 0.00677 0.00473 0.03302 146 7D+1 -0.01783 0.08774 -0.01407 -0.01136 -0.02749 147 7D-1 0.02941 0.02619 0.03244 0.01690 -0.01797 148 7D+2 0.01081 -0.05535 0.04222 -0.01662 0.02808 149 7D-2 -0.05621 -0.03761 -0.01028 0.00283 0.06471 150 8D 0 -0.01317 0.01335 -0.02139 0.00192 -0.04727 151 8D+1 -0.00758 0.02868 0.01291 0.01648 0.03283 152 8D-1 0.00415 0.00707 -0.03481 -0.02794 0.01695 153 8D+2 -0.00257 -0.00624 -0.05504 0.02433 -0.04236 154 8D-2 -0.02337 0.01460 -0.01113 -0.01082 -0.08669 155 8 C 1S 0.00008 -0.05938 0.01584 0.00028 -0.05948 156 2S -0.00892 0.07410 -0.00232 0.00140 -0.00139 157 3S -0.06739 1.43747 -0.46894 -0.01030 2.45802 158 4PX -0.15812 0.01273 0.71072 -0.47544 -0.09395 159 4PY 0.06020 -0.02198 -0.26661 -0.27931 -1.03117 160 4PZ 0.08443 -0.00300 -0.38190 -0.68918 0.48569 161 5PX -0.03671 0.27077 -1.45018 1.28062 0.06069 162 5PY 0.70588 0.00866 0.73823 0.77000 0.52578 163 5PZ -0.28782 -0.23472 0.70878 1.85160 -0.25220 164 9 O 1S -0.03461 0.01075 -0.01210 -0.00037 0.08824 165 2S 0.04285 -0.02003 0.01608 0.00004 -0.24869 166 3S 0.56118 -0.16385 0.22902 0.00807 -0.77453 167 4PX 0.01867 -0.02916 0.10511 0.00110 0.00169 168 4PY -0.02568 -0.11537 -0.00639 0.00177 -0.28597 169 4PZ -0.00192 0.06759 -0.06760 0.00224 0.11527 170 5PX 0.05345 -0.07121 0.13089 -0.17782 -0.13732 171 5PY 0.04598 -0.16467 0.00834 -0.10239 -1.02574 172 5PZ -0.05257 0.12385 -0.09638 -0.26134 0.51587 126 127 128 129 130 V V V V V EIGENVALUES -- 0.62676 0.64077 0.66085 0.66245 0.66659 1 1 Cu 1S -0.10149 -0.08958 0.06302 0.03622 0.13462 2 2S -0.20948 -0.12317 0.12278 0.06314 0.24834 3 3S 1.47506 2.20916 -1.15814 -0.23502 -1.76407 4 4PX 0.00226 0.00026 0.00072 -0.00537 -0.00273 5 4PY 0.00186 0.00543 0.00681 -0.00419 0.00332 6 4PZ -0.00111 0.00729 0.00397 0.00367 -0.00379 7 5PX -0.13230 -0.19919 0.00687 -0.03586 0.23148 8 5PY -0.25263 -0.45767 0.12958 0.16060 0.29720 9 5PZ -0.09512 -0.44523 0.01500 0.02566 0.24710 10 6PX 0.14365 -0.03064 -0.17488 0.01988 0.42413 11 6PY -0.49564 -0.12304 0.26014 -0.15858 0.05423 12 6PZ -0.17828 0.20917 0.16570 0.24474 0.37737 13 7D 0 -0.02089 0.09254 -0.00105 0.11491 -0.01766 14 7D+1 0.05019 0.11874 -0.08708 -0.02902 0.09064 15 7D-1 -0.12556 0.13937 -0.04098 0.03264 -0.08350 16 7D+2 0.02388 -0.07576 -0.10826 0.11589 0.05364 17 7D-2 -0.00956 0.09256 0.07732 -0.15663 -0.00494 18 8D 0 0.00216 -0.12680 0.01195 -0.15365 0.03845 19 8D+1 -0.05848 -0.15365 0.12010 0.04432 -0.15787 20 8D-1 0.19027 -0.15806 0.04661 -0.04757 0.09697 21 8D+2 -0.03573 0.10506 0.16754 -0.15208 -0.05851 22 8D-2 0.02310 -0.11213 -0.12660 0.23798 -0.00174 23 2 Cu 1S 0.03282 0.00285 -0.03131 -0.09335 0.02403 24 2S 0.04516 0.00293 -0.04916 -0.15106 0.00445 25 3S -1.98968 -0.18497 0.63861 1.92748 -0.78915 26 4PX 0.00390 0.00900 0.00164 0.00442 0.00733 27 4PY -0.00491 0.00434 -0.00093 -0.00460 -0.01978 28 4PZ -0.00189 0.01234 -0.00088 -0.00106 0.00265 29 5PX -0.35446 -0.33329 -0.25638 -0.30622 0.02450 30 5PY 0.33043 -0.15336 -0.11008 -0.01547 0.46917 31 5PZ 0.16554 -0.44287 -0.08004 0.32010 -0.20404 32 6PX -0.89811 -0.26573 -0.14618 -0.44642 -0.18688 33 6PY 0.63033 -0.07393 0.10976 0.25277 0.55182 34 6PZ 0.38613 -0.27252 0.13221 0.19173 -0.07357 35 7D 0 -0.10632 0.16469 -0.06696 0.02582 -0.08268 36 7D+1 0.03001 -0.10638 0.07571 0.14952 -0.14889 37 7D-1 0.02827 0.08792 0.02259 0.06507 -0.05219 38 7D+2 -0.05098 -0.14085 0.00152 -0.06941 0.01540 39 7D-2 -0.17289 -0.05635 0.01310 -0.05126 -0.07833 40 8D 0 0.16330 -0.23625 0.06756 -0.03335 0.11868 41 8D+1 -0.05376 0.15163 -0.11803 -0.23070 0.23309 42 8D-1 -0.05371 -0.12604 -0.01806 -0.10553 0.09604 43 8D+2 0.07995 0.20233 -0.00609 0.10491 -0.02039 44 8D-2 0.27210 0.08343 0.00122 0.06304 0.09940 45 3 Cu 1S -0.11170 0.07557 -0.04302 0.07062 0.12878 46 2S -0.22267 0.09471 -0.08753 0.13200 0.23940 47 3S 1.73063 -1.98778 0.97575 -0.92219 -1.59259 48 4PX 0.00033 0.00763 0.00160 -0.00645 0.00059 49 4PY 0.00114 -0.00004 -0.00453 -0.00064 0.00530 50 4PZ -0.00361 0.00427 0.00716 0.00175 0.00120 51 5PX 0.16596 -0.41622 0.01073 -0.10852 -0.18092 52 5PY -0.10547 0.04423 -0.01494 0.16151 0.01818 53 5PZ 0.32638 -0.46603 0.06533 -0.10009 -0.36977 54 6PX 0.33655 0.19985 0.17934 -0.29615 -0.12663 55 6PY -0.36122 0.13889 -0.29443 -0.08897 -0.32213 56 6PZ 0.17134 -0.02552 0.06745 -0.02009 -0.46699 57 7D 0 0.01229 -0.06728 -0.05866 -0.11080 0.03598 58 7D+1 -0.02299 -0.22343 -0.01223 -0.03115 -0.01763 59 7D-1 0.01775 0.01411 0.22234 0.04014 0.08720 60 7D+2 -0.10974 -0.07422 0.05458 0.07722 -0.09474 61 7D-2 0.05610 -0.03787 -0.02616 0.02476 0.03510 62 8D 0 0.00964 0.07438 0.10536 0.15781 -0.06909 63 8D+1 0.04422 0.28511 0.02901 0.03447 -0.00732 64 8D-1 -0.02899 -0.02147 -0.32657 -0.04229 -0.12216 65 8D+2 0.15105 0.08259 -0.07395 -0.10426 0.14518 66 8D-2 -0.10074 0.05642 0.03885 -0.01658 -0.03449 67 4 Cu 1S 0.01171 0.00130 -0.12930 0.05379 0.01304 68 2S 0.01238 0.05333 -0.23756 0.07053 0.08071 69 3S -1.34415 0.65982 3.14692 -0.44238 0.30973 70 4PX 0.00218 0.00987 0.00944 -0.01202 0.00719 71 4PY 0.00310 -0.00001 -0.01217 -0.01345 0.00532 72 4PZ -0.00696 0.01009 0.00642 -0.00527 0.00479 73 5PX -0.20489 -0.34521 -0.51644 0.04803 0.07814 74 5PY -0.05187 -0.29105 -0.03629 0.14621 0.32174 75 5PZ 0.22216 -0.44320 -0.39331 0.24823 -0.13640 76 6PX -0.24957 -0.27516 0.03548 0.08724 -0.04408 77 6PY -0.21517 -0.42414 0.66439 -0.22548 -0.28053 78 6PZ -0.08310 -0.19264 -0.50175 -0.06158 -0.00481 79 7D 0 0.14832 -0.03981 -0.01606 0.03374 0.04550 80 7D+1 -0.10524 0.10454 -0.06991 -0.01532 0.14285 81 7D-1 0.15383 -0.02691 0.02778 -0.13271 0.05355 82 7D+2 -0.08231 -0.04374 0.08267 0.02065 0.13463 83 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-0.14616 0.37295 8 5PY 0.20494 0.25664 -0.45175 -0.43823 0.27467 9 5PZ 0.40427 0.27645 -0.26344 -0.33343 0.11377 10 6PX -0.15092 -0.13711 0.01700 0.08601 -0.03407 11 6PY 0.44577 0.37687 -0.31638 -0.08577 0.10499 12 6PZ -0.04175 -0.13089 0.03440 -0.15088 0.12317 13 7D 0 0.09429 -0.08394 0.05261 0.13598 -0.03572 14 7D+1 -0.01448 0.00965 -0.05003 0.20157 0.13245 15 7D-1 0.01782 -0.07177 -0.12444 -0.07986 -0.07276 16 7D+2 -0.06352 0.04128 -0.07395 0.07084 -0.04577 17 7D-2 -0.13430 0.08328 0.02263 -0.01934 -0.13789 18 8D 0 -0.15607 0.11747 -0.09066 -0.22080 0.06666 19 8D+1 0.01639 -0.00692 0.07244 -0.32013 -0.25515 20 8D-1 -0.04130 0.09157 0.21652 0.15300 0.10792 21 8D+2 0.09195 -0.03196 0.08851 -0.10543 0.06108 22 8D-2 0.20155 -0.11582 -0.05032 0.04985 0.20297 23 2 Cu 1S -0.17014 -0.03896 0.00670 -0.00158 0.10178 24 2S -0.22969 -0.03403 0.00808 -0.00260 0.16797 25 3S 5.55708 3.02112 -0.26584 0.04318 -2.71520 26 4PX 0.00754 0.01389 0.00188 0.00322 -0.00041 27 4PY 0.00064 -0.00071 0.00149 0.00229 -0.00848 28 4PZ -0.00510 -0.00890 0.00422 0.00452 0.00391 29 5PX -0.53400 -0.20046 -0.09812 -0.13772 0.21083 30 5PY -0.43615 -0.34559 -0.04366 -0.08352 0.35484 31 5PZ 0.53366 0.27297 -0.20117 -0.17852 -0.29376 32 6PX 0.13831 0.25684 0.12498 -0.46408 0.23433 33 6PY -0.89357 -0.46992 0.10122 -0.27830 0.43335 34 6PZ 0.26397 0.00820 0.17067 -0.64964 -0.34708 35 7D 0 0.03459 -0.08099 -0.12266 -0.02645 -0.05176 36 7D+1 -0.03432 -0.06630 -0.05803 -0.06507 -0.13750 37 7D-1 -0.01465 -0.19703 0.16597 0.12209 0.00331 38 7D+2 0.03626 -0.18616 -0.08361 -0.09142 0.06832 39 7D-2 0.07555 0.02705 0.12323 0.06541 -0.07651 40 8D 0 -0.06470 0.10096 0.17823 0.03548 0.10065 41 8D+1 0.00859 0.09858 0.10135 0.11408 0.25248 42 8D-1 0.03012 0.30202 -0.26829 -0.20962 0.00092 43 8D+2 -0.02436 0.27047 0.14402 0.16097 -0.11396 44 8D-2 -0.13636 -0.07765 -0.18826 -0.10757 0.14497 45 3 Cu 1S 0.05015 0.07937 0.04544 0.03535 0.01049 46 2S 0.07383 0.13015 0.08145 0.03936 -0.00859 47 3S -1.29101 -1.49012 -1.67652 -1.62975 -1.30003 48 4PX 0.00874 0.00401 0.00709 0.01110 0.00301 49 4PY 0.00202 0.00132 0.00191 -0.00242 -0.00632 50 4PZ 0.01174 0.00624 0.00321 0.00868 0.00452 51 5PX -0.41536 -0.37119 -0.34690 -0.36009 -0.03118 52 5PY -0.04428 0.09759 0.23401 0.12096 0.02876 53 5PZ -0.21351 -0.15310 -0.21530 -0.40036 -0.48509 54 6PX -0.19297 -0.09303 -0.05481 -0.18295 -0.16128 55 6PY 0.42769 0.42758 0.23647 0.01190 0.03728 56 6PZ -0.09428 -0.05491 -0.12653 -0.00859 -0.04597 57 7D 0 -0.15867 0.10414 0.07543 0.00171 -0.08181 58 7D+1 0.06010 -0.07464 0.03443 -0.08083 0.03985 59 7D-1 0.03354 -0.02963 0.08654 -0.18315 0.07919 60 7D+2 0.02133 -0.05933 0.05838 0.10200 -0.15561 61 7D-2 -0.01383 0.00839 -0.09898 -0.14936 -0.06420 62 8D 0 0.23958 -0.13585 -0.10380 -0.02521 0.09198 63 8D+1 -0.10410 0.08889 -0.06966 0.12026 -0.08458 64 8D-1 -0.05890 0.06223 -0.12142 0.29425 -0.14767 65 8D+2 -0.04575 0.07934 -0.09578 -0.18303 0.26348 66 8D-2 0.01728 -0.00163 0.18085 0.24305 0.10131 67 4 Cu 1S 0.00608 0.00753 0.06204 -0.03185 -0.00295 68 2S 0.03293 0.09601 0.10303 -0.11678 -0.03913 69 3S 0.99669 1.02017 -1.14880 -0.34664 -0.20197 70 4PX -0.00208 0.01813 0.00927 -0.00835 -0.00353 71 4PY -0.00876 0.01524 0.01788 -0.00970 0.01921 72 4PZ 0.00457 0.00254 -0.00965 -0.00771 -0.01519 73 5PX -0.14451 -0.20890 -0.13475 0.09486 0.12671 74 5PY -0.06417 0.05951 -0.66450 -0.56783 0.11374 75 5PZ 0.02330 -0.04650 0.23527 0.12668 0.21794 76 6PX -0.01127 0.16723 -0.06536 -0.25417 0.05886 77 6PY 0.26994 0.60191 -0.91965 0.20313 0.35392 78 6PZ 0.32554 0.38588 -0.10577 0.11871 0.06304 79 7D 0 0.11634 0.13500 -0.08008 0.04701 -0.08290 80 7D+1 0.14622 0.08474 0.00735 -0.11725 0.01626 81 7D-1 0.00587 -0.07459 0.14968 0.07448 0.05672 82 7D+2 -0.11586 0.02185 0.04299 0.10880 0.03776 83 7D-2 0.00326 -0.02583 -0.03638 0.03802 0.01579 84 8D 0 -0.20913 -0.19796 0.10512 -0.06937 0.14688 85 8D+1 -0.23456 -0.14225 -0.01844 0.16872 -0.01884 86 8D-1 0.02667 0.11893 -0.22591 -0.12331 -0.08890 87 8D+2 0.18605 -0.01401 -0.05188 -0.15566 -0.07431 88 8D-2 0.00728 0.01655 0.07293 -0.03520 -0.03282 89 5 Cu 1S 0.13668 0.05042 -0.00443 0.00154 -0.06676 90 2S 0.27138 0.07803 -0.00747 0.00462 -0.13539 91 3S -2.57295 -1.68442 0.09377 -0.00693 1.74046 92 4PX -0.00024 -0.01319 -0.00023 0.00231 0.00189 93 4PY -0.00122 0.00487 -0.00045 0.00097 -0.00161 94 4PZ 0.00078 0.00707 -0.00125 0.00270 -0.00029 95 5PX 0.39599 0.38862 0.07631 0.03482 -0.33992 96 5PY -0.28383 -0.25518 0.07450 0.02590 0.25071 97 5PZ -0.15111 -0.15229 0.14106 0.06004 0.13219 98 6PX 0.56356 0.29227 0.01929 0.17385 -0.37639 99 6PY -0.49568 -0.58644 0.05267 0.11481 -0.08078 100 6PZ -0.17800 0.05999 0.05939 0.24099 0.29514 101 7D 0 -0.09380 -0.03747 0.01722 0.17719 0.00272 102 7D+1 -0.14653 -0.03764 0.05148 -0.04185 0.04459 103 7D-1 -0.11842 0.11157 -0.09298 -0.01222 -0.06041 104 7D+2 -0.06203 0.09517 0.06984 -0.05056 -0.10060 105 7D-2 -0.06593 -0.13486 -0.03977 -0.08831 0.03651 106 8D 0 0.16503 0.06873 -0.02137 -0.27083 -0.02468 107 8D+1 0.25033 0.06558 -0.08735 0.05847 -0.08388 108 8D-1 0.17026 -0.17961 0.15326 0.02718 0.10668 109 8D+2 0.08257 -0.15096 -0.11746 0.06972 0.16116 110 8D-2 0.14034 0.22918 0.06023 0.13902 -0.09774 111 6 Cu 1S 0.00686 0.00112 -0.06416 0.03128 -0.00558 112 2S 0.03603 0.08547 -0.11082 0.11517 -0.04614 113 3S 1.00039 1.13391 1.09139 0.33901 -0.19497 114 4PX -0.00192 -0.00021 -0.00608 -0.00607 0.00387 115 4PY -0.00846 0.00318 -0.01643 -0.00056 0.02347 116 4PZ 0.00543 -0.02259 0.01561 -0.01286 -0.00318 117 5PX -0.06046 -0.06851 0.04629 -0.14321 -0.16933 118 5PY 0.01400 0.19511 0.59547 0.54552 -0.06846 119 5PZ 0.12326 0.12657 -0.40611 -0.17707 -0.21509 120 6PX -0.38257 -0.46293 -0.34352 0.29950 -0.13801 121 6PY 0.06158 0.26535 0.63460 -0.20527 0.23891 122 6PZ -0.21962 -0.58025 -0.50016 -0.06447 -0.26385 123 7D 0 -0.04638 -0.06371 -0.05047 -0.03022 0.08439 124 7D+1 0.18754 0.04139 -0.03346 0.07230 -0.00327 125 7D-1 0.01128 0.08359 -0.05508 -0.01901 0.01386 126 7D+2 -0.06591 -0.04944 -0.06724 -0.16507 -0.00121 127 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0.02980 -0.02327 -0.10116 147 7D-1 -0.05870 0.09674 -0.08194 0.09946 -0.09949 148 7D+2 0.09758 0.05027 0.03721 -0.03576 -0.06590 149 7D-2 0.02745 -0.03162 -0.06723 0.09547 -0.03699 150 8D 0 0.01078 -0.02240 -0.09578 0.18235 0.13821 151 8D+1 0.33338 -0.07511 -0.05334 0.04076 0.13204 152 8D-1 0.06940 -0.14873 0.12386 -0.16534 0.17899 153 8D+2 -0.18479 -0.09017 -0.06246 0.06091 0.15242 154 8D-2 -0.04054 0.07387 0.09216 -0.15615 0.06327 155 8 C 1S -0.00170 0.05571 -0.00169 -0.00136 0.02182 156 2S 0.06605 -0.26297 0.01158 -0.00278 0.25207 157 3S -0.28419 0.63948 -0.02856 -0.01811 0.39500 158 4PX -0.00044 -0.04112 0.05033 -0.00160 -0.00762 159 4PY 0.08021 -0.06491 0.02566 -0.00465 0.18624 160 4PZ -0.03115 0.06056 0.07046 -0.00054 -0.07862 161 5PX 0.01304 0.11076 -0.20005 -0.26778 0.13233 162 5PY -0.22610 -0.27966 -0.10193 -0.16346 -0.06005 163 5PZ 0.06537 0.02074 -0.27476 -0.39156 -0.05574 164 9 O 1S 0.00280 0.01414 -0.00031 -0.00025 0.00275 165 2S -0.02315 0.01039 -0.00032 -0.00093 0.05978 166 3S -0.00058 -0.34723 0.00969 0.00475 -0.13519 167 4PX -0.18848 0.08395 0.27036 -0.11375 0.11223 168 4PY 0.07530 0.38167 0.15347 -0.08979 0.49072 169 4PZ 0.10080 -0.19409 0.41034 -0.16240 -0.26526 170 5PX 0.25250 -0.14840 -0.33455 0.22048 -0.19346 171 5PY -0.02575 -0.65811 -0.18974 0.16648 -0.76690 172 5PZ -0.16206 0.34766 -0.51436 0.31521 0.42868 136 137 138 139 140 V V V V V EIGENVALUES -- 0.78658 0.80801 0.81539 0.83761 0.85697 1 1 Cu 1S 0.02148 -0.03518 0.07743 -0.04763 0.09394 2 2S 0.02532 -0.08057 0.12538 -0.06615 0.17811 3 3S -0.87748 0.38849 -2.11624 1.35937 -0.94523 4 4PX -0.00969 0.00414 -0.00548 0.00148 0.00480 5 4PY -0.00361 0.00348 -0.01474 -0.00330 -0.00832 6 4PZ -0.00482 0.00000 -0.01219 0.01046 0.00313 7 5PX 0.05898 -0.07471 0.13053 -0.09656 -0.07978 8 5PY 0.24781 -0.04970 0.48799 -0.22204 0.25516 9 5PZ 0.16808 0.01312 0.45283 -0.32604 0.08162 10 6PX -0.11279 -0.00531 0.17104 -0.05853 0.19019 11 6PY 0.05480 -0.17500 0.25335 -0.22566 0.06808 12 6PZ 0.12196 -0.06103 0.22111 0.08416 0.14724 13 7D 0 -0.03700 0.21040 0.02163 -0.17475 -0.01631 14 7D+1 0.13930 -0.09837 0.10286 0.14819 0.05121 15 7D-1 -0.08111 -0.18104 0.02919 -0.05527 -0.04395 16 7D+2 -0.02690 -0.12192 -0.15474 -0.09061 -0.14602 17 7D-2 0.16892 0.11830 0.04575 -0.12674 -0.06537 18 8D 0 0.05663 -0.36002 -0.05413 0.28577 0.03059 19 8D+1 -0.22946 0.16575 -0.19047 -0.26354 -0.10537 20 8D-1 0.12662 0.31894 -0.06633 0.11768 0.07229 21 8D+2 0.06682 0.21401 0.27403 0.13159 0.26187 22 8D-2 -0.27758 -0.21485 -0.09410 0.23313 0.11054 23 2 Cu 1S -0.00517 -0.06604 -0.04105 0.00350 0.02206 24 2S -0.00788 -0.12195 0.01547 0.00207 0.02895 25 3S 0.11693 0.41968 2.72761 -0.10681 0.26626 26 4PX -0.00183 0.00649 0.00659 0.00776 0.01453 27 4PY -0.00115 -0.01108 0.01522 0.00307 -0.01189 28 4PZ -0.00310 -0.00005 -0.01069 0.01096 -0.00512 29 5PX 0.00777 -0.38831 -0.73121 -0.32910 -0.28709 30 5PY 0.00838 0.22166 -0.12907 -0.13849 0.31086 31 5PZ 0.05378 0.18009 0.55031 -0.46390 0.08033 32 6PX 0.37669 -0.47040 -0.30720 0.16569 -0.16949 33 6PY 0.21511 0.09542 0.00984 0.11645 0.21307 34 6PZ 0.57735 0.26239 0.22615 0.23005 -0.05093 35 7D 0 -0.01513 0.00390 0.01649 -0.14554 0.00004 36 7D+1 0.07955 0.07309 -0.13314 0.05897 0.05895 37 7D-1 -0.10841 0.09631 -0.05126 -0.01741 -0.06353 38 7D+2 0.09900 0.01610 0.07324 0.06184 -0.11454 39 7D-2 -0.03724 -0.06311 0.07070 0.06663 0.00324 40 8D 0 0.01376 0.00255 -0.00754 0.21708 0.00055 41 8D+1 -0.13145 -0.13855 0.21352 -0.08762 -0.11152 42 8D-1 0.18202 -0.15413 0.09241 0.02402 0.11799 43 8D+2 -0.16098 -0.00290 -0.09412 -0.08568 0.21110 44 8D-2 0.06734 0.11434 -0.09126 -0.10079 -0.01117 45 3 Cu 1S -0.02525 -0.03699 0.07754 0.05230 0.09629 46 2S -0.03261 -0.08421 0.12552 0.07368 0.18260 47 3S 0.95943 0.40600 -2.09523 -1.35117 -0.98245 48 4PX -0.00081 0.00074 0.01269 0.00666 0.00116 49 4PY -0.00272 0.00110 -0.00327 0.00781 -0.01049 50 4PZ -0.01116 -0.00481 0.01449 0.00129 0.00091 51 5PX 0.19292 -0.02675 -0.48322 -0.30939 -0.17393 52 5PY -0.09203 -0.01722 0.10216 -0.00752 0.19768 53 5PZ 0.24097 0.08121 -0.45498 -0.25906 -0.10538 54 6PX 0.17832 0.10537 -0.18988 0.02813 -0.09609 55 6PY -0.01464 -0.10711 0.03288 0.19116 -0.10063 56 6PZ -0.02465 0.11119 -0.32645 -0.14718 -0.19401 57 7D 0 -0.16375 -0.10648 0.00600 -0.00206 -0.07889 58 7D+1 -0.05511 -0.00763 0.16717 -0.04452 0.07651 59 7D-1 0.03200 -0.16497 -0.06960 -0.03661 -0.03289 60 7D+2 0.14195 -0.02599 -0.06579 0.20854 -0.13423 61 7D-2 -0.08234 0.27085 0.01706 0.16930 -0.05595 62 8D 0 0.26264 0.17642 -0.01921 -0.00768 0.13165 63 8D+1 0.10876 0.01279 -0.31406 0.06027 -0.14782 64 8D-1 -0.06508 0.29048 0.12100 0.09231 0.05280 65 8D+2 -0.23454 0.05174 0.10359 -0.36659 0.24304 66 8D-2 0.13194 -0.47395 -0.04117 -0.27343 0.09944 67 4 Cu 1S 0.03427 0.02078 -0.01517 -0.01132 -0.03876 68 2S 0.15210 0.06240 -0.06260 -0.06198 -0.02843 69 3S 0.42703 -0.56375 -0.31835 -1.37989 1.12198 70 4PX 0.01483 0.00876 0.00347 -0.01080 0.00929 71 4PY 0.00425 0.00443 0.00116 -0.00767 0.00781 72 4PZ 0.00044 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112 2S -0.14946 0.06621 -0.06725 0.07230 -0.04464 113 3S -0.41256 -0.67101 -0.31324 1.56956 0.94435 114 4PX -0.00457 0.00461 0.00357 -0.00685 -0.00217 115 4PY 0.00035 0.00244 0.00082 -0.00306 -0.00052 116 4PZ 0.01488 -0.00839 -0.00236 -0.01727 -0.00949 117 5PX -0.00729 -0.26099 -0.61212 0.33064 -0.07936 118 5PY -0.42049 -0.02018 0.12834 0.17417 0.38241 119 5PZ -0.03984 0.16138 -0.21715 0.47206 -0.30200 120 6PX 0.02505 -0.09983 -0.32724 -0.20760 -0.05700 121 6PY 0.07575 -0.03109 -0.04016 0.43310 0.04873 122 6PZ 0.11479 0.01150 -0.10554 -0.25839 0.14093 123 7D 0 0.07181 -0.00738 -0.10445 0.04818 -0.04730 124 7D+1 0.00881 0.00556 -0.03507 -0.15519 -0.06433 125 7D-1 -0.05885 0.12526 -0.08939 0.05662 -0.07511 126 7D+2 -0.02172 0.03269 0.04219 0.01037 -0.05145 127 7D-2 -0.01049 -0.06583 -0.02581 0.16408 -0.05758 128 8D 0 -0.11284 0.02238 0.18513 -0.08043 0.02205 129 8D+1 -0.02802 -0.01661 0.04146 0.29604 0.13290 130 8D-1 0.07284 -0.19862 0.15698 -0.07349 0.11815 131 8D+2 0.02495 -0.06110 -0.06355 -0.00762 0.07340 132 8D-2 0.01013 0.11498 0.02708 -0.27132 0.06545 133 7 Cu 1S 0.00585 0.07156 0.04563 -0.00023 -0.01559 134 2S 0.00900 0.11832 0.12353 -0.00777 -0.11747 135 3S -0.15256 -1.62217 0.67113 -0.11067 -0.46951 136 4PX 0.00903 -0.00117 -0.00151 0.00049 0.00617 137 4PY 0.00547 0.00201 0.01950 -0.00160 -0.01515 138 4PZ 0.01256 -0.00022 -0.00691 -0.00089 0.00214 139 5PX 0.06310 -0.27261 -0.05393 -0.12501 -0.34903 140 5PY 0.05452 -0.10592 -0.15911 -0.03151 0.19530 141 5PZ 0.15866 0.21892 0.10600 -0.11858 0.12126 142 6PX -0.15467 -0.18791 -0.05869 -0.18773 -0.11603 143 6PY -0.07419 0.08132 0.12811 -0.08449 0.34680 144 6PZ -0.18296 0.10557 -0.00972 -0.25608 -0.03517 145 7D 0 -0.11195 -0.07952 0.02308 -0.07416 -0.07974 146 7D+1 0.05287 -0.04341 -0.17666 -0.01461 -0.01547 147 7D-1 -0.02638 0.01366 -0.00626 0.04694 -0.12179 148 7D+2 0.06887 -0.01799 0.15020 -0.03095 -0.17068 149 7D-2 0.03797 -0.13975 0.05066 0.04662 -0.04794 150 8D 0 0.14437 0.11327 -0.03227 0.14946 0.14042 151 8D+1 -0.08146 0.07001 0.32045 0.02391 0.04286 152 8D-1 0.05444 -0.03370 0.01925 -0.09020 0.22109 153 8D+2 -0.11092 0.00593 -0.25729 0.05248 0.29160 154 8D-2 -0.04030 0.21006 -0.08274 -0.09476 0.07688 155 8 C 1S -0.00037 0.02605 0.00189 0.00067 -0.00594 156 2S 0.00014 -0.15897 -0.39415 -0.00076 -0.19591 157 3S -0.02199 0.12864 0.88402 -0.00434 0.48423 158 4PX -0.06947 -0.00141 -0.05758 0.04616 0.09391 159 4PY -0.05197 -0.04220 0.02764 0.00544 -0.21138 160 4PZ -0.09741 0.01963 0.02796 0.06220 0.01514 161 5PX 0.23877 0.01538 0.62768 -0.01867 -0.52251 162 5PY 0.15325 0.00037 -0.35172 0.04196 0.42544 163 5PZ 0.37017 -0.03464 -0.28115 0.02300 0.19308 164 9 O 1S 0.00026 -0.00427 0.00588 -0.00022 0.00287 165 2S -0.00249 0.03262 -0.04016 0.00302 -0.00239 166 3S 0.00237 -0.03273 -0.14409 -0.00002 -0.07578 167 4PX 0.17498 0.02313 0.35320 -0.10947 -0.36434 168 4PY 0.10084 0.09483 -0.17838 -0.05088 -0.00363 169 4PZ 0.27697 -0.06048 -0.16057 -0.11708 0.27223 170 5PX -0.28725 -0.04004 -0.67161 0.16983 0.65987 171 5PY -0.17181 -0.12428 0.32537 0.06373 -0.16958 172 5PZ -0.45357 0.09083 0.31305 0.17693 -0.41834 141 142 143 144 145 V V V V V EIGENVALUES -- 0.86314 0.87180 0.88087 0.88167 0.90106 1 1 Cu 1S 0.05661 0.02346 -0.05219 0.09588 -0.03086 2 2S 0.12010 0.01961 -0.09946 0.20999 -0.07886 3 3S -1.26776 -0.74297 0.61945 -1.15911 0.17639 4 4PX -0.00153 -0.01067 -0.00894 -0.00379 -0.00644 5 4PY -0.00587 -0.00296 -0.00343 0.00676 0.01040 6 4PZ -0.00215 0.00209 0.00466 -0.00428 -0.00404 7 5PX 0.16119 0.21560 0.11797 0.21259 0.14185 8 5PY 0.08005 0.14909 -0.08112 0.00388 -0.27799 9 5PZ 0.24428 0.10272 -0.15318 0.19596 0.20265 10 6PX 0.09667 -0.24997 -0.19929 -0.10364 -0.12960 11 6PY 0.20680 -0.00926 -0.09976 0.40367 0.16332 12 6PZ 0.18085 0.11188 0.17066 -0.05134 -0.18344 13 7D 0 -0.00967 -0.04013 -0.19064 0.02144 0.10763 14 7D+1 0.05221 0.01611 -0.06244 -0.03164 0.07731 15 7D-1 0.06596 -0.00320 0.08756 0.14319 -0.03066 16 7D+2 -0.02326 0.15679 0.13358 0.09121 0.10000 17 7D-2 0.08990 -0.01445 0.08435 0.06394 0.06303 18 8D 0 0.00071 0.07400 0.35071 -0.03134 -0.20658 19 8D+1 -0.10037 -0.02691 0.13563 0.04987 -0.14693 20 8D-1 -0.12471 0.00074 -0.16115 -0.27819 0.05240 21 8D+2 0.03594 -0.28053 -0.24392 -0.17043 -0.17706 22 8D-2 -0.17114 0.03180 -0.14341 -0.12888 -0.11757 23 2 Cu 1S -0.11779 0.01292 0.00166 -0.02497 -0.02063 24 2S -0.11027 0.01347 -0.00172 -0.00816 0.04959 25 3S 3.87784 -0.34763 -0.13812 1.20711 1.94232 26 4PX 0.01880 -0.00781 0.00464 0.00103 0.01862 27 4PY 0.01303 -0.00645 0.00006 0.01245 0.00447 28 4PZ -0.01908 -0.00915 0.00611 -0.00402 -0.01457 29 5PX -0.03066 0.18743 -0.18853 -0.31424 -0.50692 30 5PY -1.01878 0.21768 -0.14450 -0.18090 -0.37975 31 5PZ 0.47281 0.23486 -0.38848 0.16469 0.51588 32 6PX -0.37471 0.31547 0.04618 0.87930 0.57307 33 6PY -0.29273 0.24593 0.30221 -0.70374 -0.81684 34 6PZ 0.42399 0.41494 0.42780 -0.15821 -0.07351 35 7D 0 -0.11836 -0.13890 -0.09159 0.04051 0.03951 36 7D+1 -0.03249 0.00475 0.02233 0.03096 -0.08436 37 7D-1 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0 0.09023 -0.09286 -0.20098 -0.00691 0.06382 58 7D+1 0.08308 0.08448 0.10702 0.07012 0.01150 59 7D-1 -0.04516 -0.10943 -0.00972 0.02919 0.10059 60 7D+2 0.03191 -0.04389 -0.13168 0.10952 0.01202 61 7D-2 0.00595 0.00562 0.13049 0.04482 0.13349 62 8D 0 -0.16849 0.16421 0.36391 -0.01164 -0.11472 63 8D+1 -0.15940 -0.15014 -0.20411 -0.14225 -0.03224 64 8D-1 0.07609 0.19754 0.01288 -0.05707 -0.18406 65 8D+2 -0.06754 0.08455 0.25201 -0.20165 -0.02411 66 8D-2 -0.02394 -0.01394 -0.24988 -0.08012 -0.24988 67 4 Cu 1S -0.00435 -0.00279 -0.00289 0.05253 -0.01798 68 2S -0.18459 -0.08068 0.04592 0.06880 -0.13955 69 3S -2.36144 -0.38952 1.10806 -2.11400 -0.80661 70 4PX -0.00994 -0.00908 -0.00158 0.00460 -0.02289 71 4PY -0.00290 -0.01305 0.00129 0.04058 -0.02460 72 4PZ -0.01685 -0.00035 0.01633 -0.00434 -0.01015 73 5PX 0.28785 0.10571 -0.16828 0.51466 0.20064 74 5PY -0.25016 -0.10202 -0.29211 0.10160 -0.96018 75 5PZ 0.83305 0.37497 -0.53229 0.16114 0.20568 76 6PX 0.23927 0.25472 -0.13966 -0.05563 -0.05872 77 6PY -0.03122 0.30702 -0.15016 0.32547 0.26167 78 6PZ 0.41364 0.02545 -0.21313 1.00216 0.21704 79 7D 0 -0.11977 -0.15486 0.01614 0.05837 0.04892 80 7D+1 -0.05668 0.06326 -0.03843 -0.04118 -0.03898 81 7D-1 -0.08815 -0.01591 0.03106 0.05412 -0.03166 82 7D+2 -0.00979 0.17196 0.03058 0.07502 0.10987 83 7D-2 -0.00043 0.03961 -0.05522 0.03680 0.06046 84 8D 0 0.20396 0.26022 -0.02544 -0.01767 -0.12327 85 8D+1 0.10676 -0.12247 0.07812 0.07648 0.08448 86 8D-1 0.20374 0.02655 -0.04284 -0.11094 0.11594 87 8D+2 0.04160 -0.31914 -0.06278 -0.06751 -0.22810 88 8D-2 -0.01464 -0.06647 0.14125 -0.16646 -0.05074 89 5 Cu 1S 0.01071 0.00676 0.01873 -0.07404 0.10159 90 2S 0.08917 0.00993 0.03977 -0.14681 0.28526 91 3S 0.73895 -0.12040 -0.39907 1.71166 -0.59801 92 4PX 0.00512 -0.00753 0.00008 0.00311 0.01409 93 4PY 0.01231 -0.00440 0.00354 -0.01202 0.00012 94 4PZ -0.01010 -0.00997 -0.00017 0.00286 -0.00987 95 5PX -0.36080 0.12486 0.00196 -0.31034 -0.15006 96 5PY -0.34128 0.08374 -0.04540 -0.01745 0.03963 97 5PZ 0.42310 0.09405 -0.12514 0.19515 0.08762 98 6PX 0.01221 -0.09703 0.09968 -0.39742 0.02548 99 6PY -0.06272 -0.06199 0.09425 -0.42175 -0.41708 100 6PZ 0.00510 -0.18937 -0.10033 0.45458 0.16145 101 7D 0 -0.21655 -0.20489 0.15960 0.09673 0.04603 102 7D+1 -0.04284 0.01767 0.04195 -0.03165 0.11135 103 7D-1 -0.04622 0.10565 -0.13283 -0.06734 0.16102 104 7D+2 -0.16566 0.02405 0.03779 0.05962 0.09320 105 7D-2 -0.23925 0.15247 -0.17873 0.08673 -0.04317 106 8D 0 0.37748 0.36730 -0.30072 -0.16911 -0.08460 107 8D+1 0.04960 -0.02442 -0.07579 0.03044 -0.21240 108 8D-1 0.07982 -0.19857 0.25687 0.11056 -0.30473 109 8D+2 0.30659 -0.03775 -0.07887 -0.09585 -0.17286 110 8D-2 0.41404 -0.27777 0.32849 -0.13154 0.08543 111 6 Cu 1S -0.00520 -0.00453 -0.02076 0.04692 -0.01757 112 2S -0.16601 0.09575 -0.08243 0.04083 -0.13730 113 3S -2.10660 0.98545 -0.18331 -2.34687 -0.79674 114 4PX 0.00934 -0.00244 0.01772 -0.00106 0.00720 115 4PY 0.00992 0.00365 -0.00841 0.03171 -0.00621 116 4PZ 0.00986 -0.01506 0.01444 -0.02042 0.03341 117 5PX -0.39380 0.31326 -0.46779 -0.15639 0.25608 118 5PY -0.64413 0.45228 -0.06153 -0.19736 -0.92632 119 5PZ -0.22887 0.14719 -0.13786 -0.62739 0.28725 120 6PX -0.23768 0.10021 0.25613 -0.93709 -0.30359 121 6PY -0.29826 -0.06053 0.05580 -0.22828 0.12191 122 6PZ -0.23322 0.46075 -0.08316 -0.40350 -0.14126 123 7D 0 -0.01104 -0.17753 0.03166 0.03122 0.04827 124 7D+1 -0.10496 0.11274 0.01998 0.00005 -0.08030 125 7D-1 -0.07671 -0.10288 -0.04480 0.00984 0.03782 126 7D+2 -0.06540 0.05131 -0.09244 0.07437 0.05626 127 7D-2 -0.03411 0.06416 0.00699 0.04862 0.08485 128 8D 0 0.03190 0.31046 -0.04377 -0.14856 -0.02541 129 8D+1 0.20152 -0.19210 -0.04297 -0.02845 0.19355 130 8D-1 0.16875 0.18835 0.04920 0.08928 -0.11102 131 8D+2 0.14813 -0.09362 0.14793 -0.11206 -0.08125 132 8D-2 0.03273 -0.10449 -0.04360 -0.06347 -0.18220 133 7 Cu 1S -0.00228 0.00234 0.03825 -0.16276 -0.00298 134 2S 0.09845 -0.00688 0.07882 -0.32422 0.07307 135 3S 2.20794 -0.25272 -0.75091 3.34478 0.26482 136 4PX -0.02330 0.00066 -0.00388 -0.00406 -0.00706 137 4PY 0.01200 -0.00251 -0.00191 -0.00129 0.00551 138 4PZ 0.01065 -0.00229 -0.00656 0.00134 0.00239 139 5PX 0.56639 0.24249 0.11497 0.42027 0.15708 140 5PY -0.44533 0.24554 0.19102 -0.32575 -0.21450 141 5PZ -0.16692 0.46526 0.30954 -0.02607 -0.03399 142 6PX 0.21633 -0.15560 -0.51919 0.54032 0.09438 143 6PY -0.20652 -0.03445 -0.21576 -0.14446 -0.04769 144 6PZ -0.07012 -0.17488 -0.45751 -0.52427 -0.02190 145 7D 0 0.04478 -0.08100 -0.16753 -0.07549 0.08502 146 7D+1 0.02837 0.07200 0.04672 -0.02929 -0.09092 147 7D-1 0.02122 -0.09122 0.05398 -0.09412 0.00430 148 7D+2 0.04328 0.08533 0.06334 -0.06348 0.13110 149 7D-2 0.05595 -0.00602 0.09143 0.04428 0.12802 150 8D 0 -0.07836 0.11165 0.27158 0.12973 -0.14698 151 8D+1 -0.02656 -0.11762 -0.07976 0.07972 0.18280 152 8D-1 -0.02237 0.15808 -0.10077 0.18765 0.01192 153 8D+2 -0.07884 -0.13585 -0.10291 0.11587 -0.23066 154 8D-2 -0.10874 0.02604 -0.14822 -0.08788 -0.23737 155 8 C 1S -0.00033 -0.00228 -0.01296 0.05479 -0.01126 156 2S -0.45326 0.07418 0.31724 -1.37494 0.71594 157 3S 1.16670 -0.15834 -0.65313 2.86021 -1.37499 158 4PX 0.03521 0.04670 -0.06222 0.02151 0.05854 159 4PY 0.22216 -0.00022 -0.06055 0.13219 0.06762 160 4PZ -0.10221 0.06975 -0.06387 -0.09563 -0.06782 161 5PX -0.17070 -0.23381 0.08310 -0.20941 -0.72762 162 5PY -0.26759 -0.08145 -0.04546 0.27071 -0.13722 163 5PZ 0.19040 -0.29168 0.06804 0.03807 0.56463 164 9 O 1S 0.00657 -0.00037 0.00220 -0.00825 0.00281 165 2S -0.06813 0.00600 -0.00927 0.03153 0.00062 166 3S -0.12603 0.01537 0.05970 -0.26995 0.08539 167 4PX -0.10035 -0.11099 0.09939 -0.10274 -0.26190 168 4PY 0.10395 -0.06742 -0.03385 0.36656 0.15516 169 4PZ 0.00391 -0.11549 0.12866 -0.04465 0.11463 170 5PX 0.20744 0.21801 -0.16985 0.24070 0.58245 171 5PY -0.04279 0.10915 0.02533 -0.44830 -0.30656 172 5PZ -0.08381 0.24407 -0.17778 -0.03299 -0.27317 146 147 148 149 150 V V V V V EIGENVALUES -- 0.95077 0.96912 0.98912 0.99338 1.04137 1 1 Cu 1S -0.14985 0.16326 0.05046 0.00739 0.03674 2 2S -0.25280 0.29428 0.13085 0.02275 0.05305 3 3S 2.84157 -1.30351 -0.50705 -0.50275 -0.37186 4 4PX 0.00109 -0.00301 -0.00147 -0.01246 -0.00605 5 4PY 0.00607 -0.00760 -0.01059 0.00029 -0.00462 6 4PZ 0.01496 -0.00236 -0.00132 -0.01313 0.00483 7 5PX -0.01292 0.13080 -0.01548 0.21441 0.22057 8 5PY -0.71413 0.31148 0.17939 0.01266 0.10200 9 5PZ -0.34196 0.04855 -0.03960 0.16586 -0.05157 10 6PX 0.01344 0.00168 0.04315 -0.03001 0.01695 11 6PY -0.26467 0.27313 0.10835 0.13742 0.00944 12 6PZ -0.19308 0.15087 0.08358 0.04711 0.12586 13 7D 0 0.03651 -0.06449 -0.04767 0.10059 0.02223 14 7D+1 -0.16549 -0.05296 -0.01895 0.28609 0.00901 15 7D-1 -0.14140 0.12493 0.11121 0.03579 -0.07822 16 7D+2 0.04523 -0.07422 -0.09499 -0.02077 -0.09749 17 7D-2 0.17739 0.04968 0.07659 -0.00077 0.17851 18 8D 0 -0.10152 0.15930 0.09894 -0.19625 -0.03968 19 8D+1 0.34245 0.09382 0.04296 -0.58245 -0.02717 20 8D-1 0.31564 -0.27059 -0.21469 -0.06521 0.16102 21 8D+2 -0.12223 0.16454 0.18859 0.04957 0.22291 22 8D-2 -0.34984 -0.10784 -0.15357 0.01319 -0.38943 23 2 Cu 1S 0.00044 0.00202 0.01219 -0.00730 0.08047 24 2S -0.00309 -0.08696 0.01850 -0.01759 0.16284 25 3S -0.06625 -0.94707 0.12474 -0.07711 -0.95663 26 4PX -0.01028 -0.00287 0.00875 0.02314 -0.00034 27 4PY -0.00626 -0.00275 0.00940 -0.00932 -0.01532 28 4PZ -0.01342 0.00331 -0.01046 -0.01165 0.01079 29 5PX 0.10268 0.32931 0.13485 0.14816 0.18077 30 5PY 0.07737 0.45457 -0.14913 0.06695 0.09620 31 5PZ 0.12279 -0.41537 -0.02851 -0.13276 -0.22034 32 6PX -0.37536 0.52469 0.05875 0.13910 0.13075 33 6PY -0.23837 0.04776 0.03546 -0.03037 0.15579 34 6PZ -0.57450 -0.36196 -0.08052 -0.08802 -0.16358 35 7D 0 0.00425 0.00133 0.02466 0.09280 0.03808 36 7D+1 -0.03326 -0.05346 0.07790 0.18708 -0.02185 37 7D-1 0.03949 0.02629 0.10781 0.05198 -0.11907 38 7D+2 -0.03512 0.06803 0.04971 -0.02393 -0.01588 39 7D-2 0.01637 -0.01647 -0.04265 0.09732 0.12981 40 8D 0 0.00608 -0.01577 -0.06359 -0.18951 -0.06923 41 8D+1 0.09007 0.12293 -0.13950 -0.32002 0.09231 42 8D-1 -0.12418 0.00245 -0.20788 -0.08162 0.24262 43 8D+2 0.10458 -0.11491 -0.11417 0.02283 0.00600 44 8D-2 -0.05909 -0.02384 0.05506 -0.21991 -0.26041 45 3 Cu 1S 0.15171 0.15485 0.05979 0.00878 0.04068 46 2S 0.25458 0.28154 0.14719 0.02570 0.06353 47 3S -2.81564 -1.11498 -0.66938 -0.53234 -0.54461 48 4PX 0.01376 0.00231 0.00493 0.00578 -0.00137 49 4PY 0.00342 -0.00362 -0.00706 0.01137 -0.00492 50 4PZ 0.00697 0.00628 0.00769 0.01305 0.00658 51 5PX -0.51449 -0.05449 -0.06653 -0.05846 0.02859 52 5PY 0.38512 0.14562 0.18791 -0.14807 0.04368 53 5PZ -0.45482 -0.24708 -0.09901 -0.22209 -0.22939 54 6PX -0.24931 -0.20699 -0.09995 -0.10062 -0.10211 55 6PY 0.12195 0.12720 0.03154 0.09421 -0.05319 56 6PZ -0.16354 -0.16111 -0.12145 -0.05875 -0.06675 57 7D 0 -0.05185 0.04788 0.05907 0.04628 0.06697 58 7D+1 0.16260 0.04739 0.09803 0.23328 0.04724 59 7D-1 0.13742 -0.10807 -0.10917 0.15558 -0.15042 60 7D+2 -0.03872 0.08056 0.05265 -0.09475 -0.01612 61 7D-2 -0.17160 -0.08965 -0.07316 0.06701 0.09445 62 8D 0 0.08789 -0.11649 -0.11772 -0.08529 -0.15192 63 8D+1 -0.35778 -0.10979 -0.18945 -0.47171 -0.11201 64 8D-1 -0.25252 0.22837 0.22232 -0.31479 0.33048 65 8D+2 0.08033 -0.15427 -0.10202 0.20459 0.03998 66 8D-2 0.38118 0.20605 0.14752 -0.12708 -0.19789 67 4 Cu 1S 0.01870 -0.02649 -0.02507 0.01784 -0.03932 68 2S -0.09515 0.08170 -0.09057 0.08138 -0.11459 69 3S -2.26865 2.88061 0.25678 0.45608 0.22510 70 4PX -0.00042 0.02633 -0.01201 0.00888 0.00943 71 4PY -0.00408 0.00405 -0.01418 0.00018 0.01113 72 4PZ -0.01859 0.02685 -0.01260 0.00225 -0.01752 73 5PX 0.08155 -0.32777 0.10923 -0.01566 -0.09604 74 5PY -0.96375 0.01097 0.28445 -0.11199 -0.31204 75 5PZ 0.63248 -0.63011 0.16013 -0.18439 0.17107 76 6PX -0.08309 -0.00866 0.02958 0.13149 0.03932 77 6PY -0.33768 0.27739 0.00811 0.03155 0.02452 78 6PZ 0.22230 -0.26742 -0.00958 -0.03475 -0.14888 79 7D 0 0.03496 -0.00379 0.03154 0.00954 0.01836 80 7D+1 0.00861 -0.06704 0.17989 0.04186 0.02171 81 7D-1 0.04291 0.10050 0.14229 0.00190 -0.14087 82 7D+2 -0.10454 0.12556 -0.09218 0.03564 -0.00338 83 7D-2 -0.02534 0.01874 0.01253 -0.03262 0.11269 84 8D 0 -0.08338 -0.03431 -0.06248 -0.01226 -0.04786 85 8D+1 -0.03708 0.10599 -0.34397 -0.10253 -0.03873 86 8D-1 -0.10728 -0.19221 -0.26312 -0.01435 0.29085 87 8D+2 0.23569 -0.32945 0.18062 -0.06965 -0.03432 88 8D-2 0.08467 -0.00925 -0.02220 0.08315 -0.20384 89 5 Cu 1S 0.00143 0.21051 0.06418 0.04609 0.07926 90 2S 0.00412 0.41699 0.10716 0.04956 0.15090 91 3S -0.01815 -2.68475 -0.42473 -1.05548 -0.23567 92 4PX 0.00054 -0.01923 -0.00006 -0.00838 0.00773 93 4PY 0.00009 0.00222 0.00471 -0.00319 -0.01649 94 4PZ 0.00127 0.01226 -0.00158 0.00692 -0.00056 95 5PX 0.14891 0.58777 0.04332 0.36111 -0.03492 96 5PY 0.10045 0.05993 -0.14304 -0.08128 0.11464 97 5PZ 0.20537 -0.43919 0.03681 -0.20907 0.02302 98 6PX 0.22137 0.35898 0.07188 0.09882 0.00125 99 6PY 0.13333 -0.31727 -0.02647 -0.03943 -0.00628 100 6PZ 0.32374 -0.12951 -0.02113 -0.04613 0.00536 101 7D 0 -0.11942 -0.06573 0.01809 -0.03250 -0.00450 102 7D+1 0.00149 -0.26658 0.19912 -0.11064 -0.00958 103 7D-1 0.03338 -0.00624 0.16279 -0.05147 -0.17637 104 7D+2 0.01471 0.14300 0.00356 0.01762 -0.09197 105 7D-2 0.07144 -0.09462 -0.08240 -0.01054 0.08721 106 8D 0 0.24969 0.12953 -0.03510 0.08773 0.03017 107 8D+1 -0.01341 0.54857 -0.39525 0.24011 0.02748 108 8D-1 -0.05529 0.01956 -0.33468 0.10078 0.37052 109 8D+2 -0.04260 -0.29180 -0.01793 -0.03296 0.20266 110 8D-2 -0.14378 0.18149 0.17167 0.05680 -0.14998 111 6 Cu 1S -0.01914 -0.02497 -0.02655 0.01818 -0.03802 112 2S 0.10181 0.08012 -0.08755 0.08540 -0.10010 113 3S 2.36980 2.75650 0.36494 0.49662 0.38813 114 4PX -0.01751 -0.01193 0.00957 0.00110 0.01250 115 4PY -0.00684 -0.01913 -0.00136 -0.00450 0.00964 116 4PZ -0.00846 -0.03004 0.01936 -0.00832 -0.01086 117 5PX 0.16927 0.38755 -0.18264 0.19943 -0.02972 118 5PY 1.12752 0.38889 0.16237 0.03088 -0.20184 119 5PZ -0.26794 0.42258 -0.29006 0.11321 0.19683 120 6PX 0.10466 0.12077 0.03057 0.08521 0.13318 121 6PY 0.36349 0.33022 0.01604 -0.00262 0.10425 122 6PZ -0.20255 -0.06468 -0.04236 -0.12180 -0.01891 123 7D 0 0.06212 0.05629 0.05096 -0.00338 0.04699 124 7D+1 -0.10140 -0.05080 0.23408 0.00771 -0.03204 125 7D-1 0.04997 0.05447 0.03583 0.06417 -0.06436 126 7D+2 0.00448 0.14339 -0.00844 -0.00839 -0.05823 127 7D-2 0.01603 -0.03583 -0.03555 -0.00460 0.10823 128 8D 0 -0.15454 -0.10771 -0.09389 0.00961 -0.08482 129 8D+1 0.23890 0.11825 -0.44244 -0.02889 0.09449 130 8D-1 -0.08978 -0.19766 -0.06661 -0.14404 0.09254 131 8D+2 -0.01269 -0.29833 0.02255 0.02545 0.10879 132 8D-2 -0.04898 0.03901 0.06210 0.02554 -0.22418 133 7 Cu 1S 0.00077 -0.06019 -0.01627 -0.05396 -0.06118 134 2S 0.00119 -0.13446 -0.02376 -0.06130 -0.08794 135 3S -0.03863 0.60942 0.71708 1.30733 1.64427 136 4PX -0.01097 0.01035 -0.01221 -0.02323 -0.01820 137 4PY -0.00726 0.01115 0.01359 -0.00530 0.02702 138 4PZ -0.01801 -0.01102 0.00159 0.01769 0.00123 139 5PX -0.04574 -0.03278 0.19118 0.36224 0.48064 140 5PY -0.00983 0.38810 -0.15055 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0.05383 0.26305 -0.14025 -0.25491 0.15579 47 3S -0.68208 -2.77109 0.08890 -1.51533 -1.62306 48 4PX 0.01588 0.01259 0.00361 0.02279 0.01033 49 4PY -0.00364 -0.00968 0.00029 -0.00612 0.00160 50 4PZ -0.00114 0.02148 -0.00292 0.01962 0.00652 51 5PX -0.32102 -0.42373 0.21616 -0.82025 -0.14596 52 5PY 0.05610 0.35285 -0.55167 -0.04593 -0.31831 53 5PZ 0.01599 -0.71143 -0.28743 -0.55930 -0.74266 54 6PX 0.01858 -0.25084 -0.05077 0.04344 -0.15493 55 6PY 0.05271 0.05377 0.33799 -0.08143 0.26150 56 6PZ -0.08855 -0.15457 0.13226 -0.18298 0.01168 57 7D 0 -0.04384 0.13753 0.08944 0.00204 0.13097 58 7D+1 0.03529 0.18257 -0.03919 0.15162 0.05874 59 7D-1 0.01995 -0.16541 0.09846 0.00025 0.08382 60 7D+2 0.16870 0.00285 0.07396 0.12064 0.04980 61 7D-2 -0.14195 -0.02433 0.04252 -0.02415 0.02306 62 8D 0 0.08981 -0.31703 -0.26805 0.00317 -0.37709 63 8D+1 -0.06323 -0.41396 0.08677 -0.40777 -0.15890 64 8D-1 -0.05242 0.37149 -0.25954 0.00070 -0.21166 65 8D+2 -0.36582 -0.00707 -0.17350 -0.29858 -0.11522 66 8D-2 0.29493 0.07009 -0.13245 0.04800 -0.06489 67 4 Cu 1S 0.00687 0.05811 0.02744 -0.03565 0.12405 68 2S -0.01475 0.16455 -0.01047 -0.03770 0.46656 69 3S -0.69243 -0.37584 -1.61306 0.21791 2.19437 70 4PX -0.00550 -0.00322 0.00101 -0.01111 0.00911 71 4PY 0.00771 -0.00675 0.01070 0.01511 -0.02727 72 4PZ -0.01573 -0.00391 -0.00512 0.02193 0.04293 73 5PX 0.04569 -0.09703 0.11255 -0.30752 -0.56865 74 5PY -0.18433 -0.72126 -1.31633 -0.39387 0.63469 75 5PZ 0.28800 -0.27612 0.16690 0.28815 -1.37264 76 6PX 0.00568 -0.21257 0.41254 -0.42064 -0.33408 77 6PY -0.13305 -0.22114 0.08504 0.41358 -0.46281 78 6PZ 0.05497 0.05076 0.20649 0.16957 -0.39918 79 7D 0 -0.00352 0.07868 0.03554 0.10228 -0.18943 80 7D+1 0.08649 0.04063 -0.00802 0.04464 -0.13373 81 7D-1 -0.15327 0.00130 -0.00729 -0.04300 -0.05736 82 7D+2 0.04692 -0.02462 -0.05714 0.06731 -0.02677 83 7D-2 0.04490 -0.17426 -0.26620 -0.07096 0.10529 84 8D 0 0.00967 -0.13796 -0.09132 -0.32255 0.48127 85 8D+1 -0.18331 -0.07858 0.00665 -0.09592 0.36495 86 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106 8D 0 -0.05022 -0.12728 0.11133 -0.22161 -0.26537 107 8D+1 -0.27059 0.07868 -0.01930 -0.20061 0.10094 108 8D-1 0.41186 -0.05059 -0.01418 0.14558 -0.07364 109 8D+2 -0.38118 0.08270 0.10062 0.01792 0.16734 110 8D-2 0.22845 0.03106 0.19772 -0.47603 0.01800 111 6 Cu 1S 0.00119 -0.05746 0.02400 -0.00039 -0.12892 112 2S 0.03520 -0.15952 -0.02292 0.08184 -0.46351 113 3S 0.61022 0.39353 -1.64841 0.68447 -2.09400 114 4PX -0.01054 -0.00436 0.00129 -0.03102 0.01648 115 4PY -0.01808 0.00146 0.01124 -0.00723 0.04525 116 4PZ -0.00099 -0.00797 -0.00652 -0.00530 0.00157 117 5PX 0.14544 -0.43955 0.34149 -0.09428 -0.73406 118 5PY 0.38678 0.43009 -1.17148 -0.01744 -1.43651 119 5PZ -0.06265 -0.53688 0.53266 0.50455 -0.32266 120 6PX -0.03460 0.04432 -0.01592 -0.39567 -0.44259 121 6PY 0.11111 0.12352 -0.18261 0.36753 0.12589 122 6PZ -0.03370 -0.27600 -0.46364 0.21190 -0.57394 123 7D 0 -0.05830 0.16965 -0.23489 -0.04340 -0.10703 124 7D+1 0.05719 -0.05623 0.01835 -0.03076 0.14506 125 7D-1 -0.02941 -0.10713 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145 7D 0 -0.01399 -0.01679 -0.07116 -0.01108 -0.21344 146 7D+1 0.01209 0.09169 -0.02700 -0.09074 0.07504 147 7D-1 -0.00345 -0.13372 -0.17733 -0.00395 -0.02870 148 7D+2 0.04605 0.12786 -0.17157 0.00214 0.10554 149 7D-2 -0.02180 -0.05357 0.01657 -0.03375 0.07754 150 8D 0 0.01754 0.10391 0.17542 0.05010 0.59384 151 8D+1 -0.02112 -0.21553 0.04915 0.32163 -0.20366 152 8D-1 -0.00032 0.28220 0.42100 0.03652 0.08997 153 8D+2 -0.09512 -0.29718 0.42024 -0.03033 -0.30128 154 8D-2 0.04633 0.08273 -0.03253 0.10367 -0.21236 155 8 C 1S 0.00070 -0.00043 0.02601 0.02028 0.00132 156 2S -0.06262 -0.02028 0.25913 0.49202 0.06975 157 3S 0.13469 0.05028 -1.27257 -1.53423 -0.18733 158 4PX 0.02526 -0.07079 -0.00323 -0.04803 0.07825 159 4PY 0.01554 -0.04104 -0.28940 -0.22468 0.03404 160 4PZ 0.01967 -0.10304 0.11909 0.09247 0.12545 161 5PX -0.11035 -0.23710 0.12857 -0.24411 0.23687 162 5PY -0.04398 -0.12802 -0.44646 -0.21911 0.13131 163 5PZ -0.15106 -0.32977 0.11009 0.19844 0.40630 164 9 O 1S 0.00011 0.00029 0.01002 -0.00380 -0.00020 165 2S -0.00577 -0.00322 -0.04319 0.10531 0.00774 166 3S -0.00288 -0.00237 -0.01160 -0.08829 0.00017 167 4PX -0.02574 -0.01728 0.05188 -0.04082 -0.00038 168 4PY -0.00851 -0.00873 -0.09032 -0.04967 -0.00129 169 4PZ -0.03358 -0.02054 0.00223 0.05136 0.01022 170 5PX 0.05903 0.09660 -0.17519 0.12608 -0.08601 171 5PY 0.03261 0.05240 0.04170 -0.03583 -0.06315 172 5PZ 0.07248 0.12643 0.09948 -0.04994 -0.15067 156 157 158 159 160 V V V V V EIGENVALUES -- 1.18812 1.21823 1.25772 1.25960 1.28137 1 1 Cu 1S 0.04034 -0.01486 -0.05259 0.15133 0.03624 2 2S 0.07911 -0.04939 -0.12703 0.28057 0.07967 3 3S -0.15638 -0.38827 -0.22672 -1.02286 -0.10490 4 4PX 0.01572 0.00050 -0.00801 -0.00769 0.00908 5 4PY 0.00178 0.00289 -0.00075 0.00504 -0.00848 6 4PZ -0.00478 -0.01342 -0.01516 -0.00888 0.00939 7 5PX -0.31327 0.23647 -0.14464 -0.16241 -0.25798 8 5PY 0.05246 -0.10539 0.00697 0.26350 0.19191 9 5PZ 0.00566 0.28075 0.45585 0.04944 -0.23073 10 6PX 0.12823 -0.14379 0.27569 0.26637 0.20903 11 6PY 0.00281 0.18673 0.06393 0.03487 -0.12730 12 6PZ 0.02884 -0.03654 -0.26485 0.17429 0.15144 13 7D 0 0.06566 0.11853 0.15796 0.00445 -0.08505 14 7D+1 -0.05506 0.00531 -0.03334 -0.00738 -0.06061 15 7D-1 0.00685 0.03225 0.07091 0.02059 -0.04272 16 7D+2 -0.05849 0.02786 0.00373 -0.02890 -0.08483 17 7D-2 -0.06743 0.04013 0.02513 -0.01941 -0.05635 18 8D 0 -0.14390 -0.29099 -0.43185 0.00732 0.23373 19 8D+1 0.13914 -0.03760 0.09550 0.03535 0.15271 20 8D-1 -0.02754 -0.08757 -0.18981 -0.05341 0.11728 21 8D+2 0.15792 -0.09777 -0.00728 0.11867 0.23539 22 8D-2 0.17660 -0.11779 -0.03780 0.07041 0.16289 23 2 Cu 1S -0.01156 0.08792 0.02973 -0.07193 0.00385 24 2S -0.03884 0.24165 0.06403 -0.16266 0.00339 25 3S -0.14372 0.22266 -0.21008 0.36974 -0.19099 26 4PX 0.00317 -0.00242 0.00548 -0.03373 0.00013 27 4PY 0.00007 0.01655 -0.01166 0.00772 -0.00070 28 4PZ 0.00801 -0.00428 -0.02106 0.01010 0.00551 29 5PX 0.00491 0.18020 0.32536 0.24637 0.05224 30 5PY -0.03153 -0.36395 0.23788 0.08403 0.04464 31 5PZ -0.18533 0.07312 0.53662 0.18066 -0.12893 32 6PX 0.08245 -0.24298 0.26393 -0.97708 0.04021 33 6PY 0.03997 0.10488 -0.37072 0.45685 0.08704 34 6PZ 0.07011 0.12028 -0.48297 0.27306 0.13984 35 7D 0 0.07104 -0.03331 -0.08987 0.02733 0.01897 36 7D+1 0.08113 -0.15463 0.05762 0.13803 -0.10098 37 7D-1 -0.14104 -0.02897 -0.12530 -0.05099 0.09351 38 7D+2 0.09996 0.11086 0.13350 0.04444 -0.10485 39 7D-2 -0.07407 -0.04678 -0.05337 0.05837 0.04880 40 8D 0 -0.18453 0.09108 0.24363 -0.06791 -0.04783 41 8D+1 -0.21298 0.42356 -0.15454 -0.37996 0.27878 42 8D-1 0.36426 0.07652 0.33824 0.13993 -0.26061 43 8D+2 -0.25896 -0.30251 -0.36686 -0.11167 0.28856 44 8D-2 0.18567 0.12324 0.13886 -0.15264 -0.14142 45 3 Cu 1S -0.03303 -0.02716 -0.08275 0.13518 -0.04082 46 2S -0.04744 -0.06596 -0.13139 0.27350 -0.08834 47 3S 0.40948 -0.20726 0.98672 -0.42989 0.13419 48 4PX -0.01380 0.00708 -0.00837 -0.00623 0.00593 49 4PY 0.00118 0.00718 -0.01542 -0.00238 0.01637 50 4PZ 0.01028 0.00106 -0.01157 -0.00477 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0.00327 -0.03315 71 4PY 0.01054 -0.00977 -0.01391 -0.02623 0.00734 72 4PZ 0.00784 0.00327 0.01000 -0.01224 -0.00891 73 5PX 0.21894 -0.43662 0.71521 -0.64360 0.83316 74 5PY 0.15726 -0.23411 0.12367 0.61072 0.32295 75 5PZ -0.28931 0.10503 -0.07780 0.71765 0.39119 76 6PX -0.18834 0.34660 -0.20772 0.11450 -0.41887 77 6PY -0.03769 0.05913 -0.14618 -0.20517 -0.23772 78 6PZ -0.12659 0.00171 0.01181 -0.18776 -0.09612 79 7D 0 -0.09598 0.06886 -0.07405 0.18263 -0.00916 80 7D+1 0.00147 -0.04029 0.23651 -0.07209 0.24106 81 7D-1 0.06514 0.00813 0.13410 0.15257 -0.07779 82 7D+2 0.20011 -0.16735 -0.03295 0.04193 0.08328 83 7D-2 -0.17779 0.13103 0.11945 0.05946 0.00422 84 8D 0 0.23895 -0.19129 0.19846 -0.51650 0.00378 85 8D+1 0.01010 0.09815 -0.65017 0.21133 -0.66072 86 8D-1 -0.16817 -0.01529 -0.35815 -0.39797 0.19729 87 8D+2 -0.49154 0.41862 0.09401 -0.13935 -0.23743 88 8D-2 0.41719 -0.30814 -0.31864 -0.15551 -0.03730 89 5 Cu 1S 0.01556 -0.06876 -0.04154 0.09902 0.00242 90 2S 0.02155 -0.10973 -0.16451 0.35903 0.00570 91 3S -0.16257 0.23425 -0.89514 1.73317 -0.01300 92 4PX -0.01036 -0.00208 -0.01524 0.04423 0.01570 93 4PY -0.00540 -0.00386 0.00562 -0.00305 0.01031 94 4PZ -0.01214 0.00067 0.02108 -0.02353 0.02202 95 5PX 0.07203 0.00708 0.42024 -1.11696 -0.27153 96 5PY -0.02373 -0.07671 -0.00314 -0.16844 -0.19188 97 5PZ 0.00985 0.04980 -0.55897 0.72843 -0.37321 98 6PX -0.01220 -0.10831 0.05771 0.05934 0.19489 99 6PY -0.02031 0.15109 -0.19387 0.47297 0.14540 100 6PZ -0.07440 0.00130 0.19561 -0.18242 0.23965 101 7D 0 -0.07603 -0.00532 0.11159 -0.02192 0.17918 102 7D+1 0.03193 0.01859 -0.11933 0.17419 -0.09305 103 7D-1 -0.02935 0.02396 0.02926 -0.05088 0.07870 104 7D+2 0.05305 0.02584 0.07472 -0.24015 -0.13986 105 7D-2 0.01329 -0.01554 -0.00900 -0.07308 -0.06025 106 8D 0 0.16551 0.01613 -0.28757 0.08087 -0.46347 107 8D+1 -0.07395 -0.03798 0.31326 -0.46279 0.23952 108 8D-1 0.07338 -0.04991 -0.07751 0.12530 -0.20086 109 8D+2 -0.12263 -0.05875 -0.20329 0.64100 0.36181 110 8D-2 -0.01468 0.03852 0.00200 0.21986 0.15817 111 6 Cu 1S 0.06252 0.03812 0.01461 -0.02028 0.01857 112 2S 0.10742 0.08668 0.07102 -0.03501 0.06282 113 3S -0.79335 -0.29186 -0.01738 0.19390 0.67221 114 4PX 0.01933 0.01027 -0.00855 0.02031 0.01104 115 4PY -0.00779 -0.01643 0.01861 -0.00051 -0.02334 116 4PZ -0.00657 -0.01355 -0.02278 -0.00876 -0.02722 117 5PX -0.21747 -0.18175 0.67119 -0.88132 0.07035 118 5PY -0.13001 -0.05671 -0.19475 0.26477 0.38186 119 5PZ 0.06749 0.52783 0.28822 0.53718 0.89560 120 6PX -0.00309 0.14801 -0.17345 0.15717 0.07202 121 6PY -0.12709 -0.08819 0.10876 -0.00856 -0.01276 122 6PZ -0.16153 -0.32753 -0.15033 -0.17071 -0.46350 123 7D 0 0.01278 -0.01698 -0.11655 -0.16988 -0.08767 124 7D+1 0.10128 0.09379 -0.19527 -0.13134 -0.06415 125 7D-1 -0.18431 -0.21790 -0.01456 -0.01503 -0.17218 126 7D+2 -0.04171 0.00133 -0.14609 0.17249 0.18529 127 7D-2 0.13450 0.10719 -0.04787 0.08676 -0.06612 128 8D 0 -0.02975 0.06668 0.30142 0.46447 0.25228 129 8D+1 -0.25736 -0.23654 0.51239 0.37644 0.18710 130 8D-1 0.44891 0.53450 0.05580 0.03623 0.47219 131 8D+2 0.11959 0.00029 0.39955 -0.48348 -0.48595 132 8D-2 -0.32232 -0.27536 0.14932 -0.24843 0.20572 133 7 Cu 1S 0.01375 -0.16873 0.02308 -0.02691 0.00317 134 2S 0.02956 -0.37921 0.10918 -0.17211 0.00115 135 3S -0.05320 0.90553 0.50739 -1.05179 -0.03242 136 4PX -0.00656 0.01100 0.00519 0.03128 -0.00135 137 4PY -0.00112 -0.03399 0.01649 -0.00176 0.00042 138 4PZ -0.00982 0.00777 0.03124 0.00085 -0.00123 139 5PX -0.04981 -0.03333 0.08988 -0.67294 0.04844 140 5PY -0.10650 0.75965 -0.38339 0.34079 0.01742 141 5PZ -0.10268 -0.28298 -0.40437 0.03750 -0.01171 142 6PX 0.00653 0.28089 0.47164 0.03784 0.04387 143 6PY 0.03948 -0.63373 0.32574 0.04442 0.05609 144 6PZ 0.04296 0.12315 0.50868 0.46074 0.12466 145 7D 0 -0.03574 -0.13028 -0.05475 -0.06449 -0.03670 146 7D+1 -0.10254 0.09672 0.05488 0.01513 -0.01930 147 7D-1 0.18056 0.10409 -0.06453 0.00497 0.09829 148 7D+2 -0.13341 -0.10612 0.06160 0.05039 -0.06752 149 7D-2 0.12294 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-0.00044 169 4PZ 0.06880 0.01576 -0.05285 -0.01362 -0.00507 170 5PX -0.07081 0.01635 0.06926 0.06365 0.02302 171 5PY -0.04747 0.08596 0.07948 -0.04182 0.00601 172 5PZ -0.09179 -0.04089 0.11622 0.07214 0.02618 161 162 163 164 165 V V V V V EIGENVALUES -- 1.29154 1.29828 1.32241 1.32912 1.61601 1 1 Cu 1S -0.04323 0.04150 -0.01081 -0.03582 0.69853 2 2S -0.14298 0.07509 -0.06795 -0.08761 1.42207 3 3S -0.37099 -0.30535 -0.50010 -0.20106 -0.49282 4 4PX 0.00223 -0.01837 -0.00330 -0.01695 -0.00213 5 4PY -0.01773 -0.00393 -0.00856 0.00323 0.00676 6 4PZ -0.00188 0.02113 -0.00156 -0.00617 0.00696 7 5PX 0.13030 0.39987 -0.61013 0.29187 0.02397 8 5PY -0.11016 0.00881 0.44558 -0.12050 -0.89230 9 5PZ 0.70302 -0.19888 0.21027 0.23346 -0.27592 10 6PX -0.02929 -0.20572 0.71196 -0.24180 0.02216 11 6PY 0.36715 0.05475 -0.19561 0.25267 0.49202 12 6PZ -0.51635 0.16704 -0.08660 -0.13506 -0.16075 13 7D 0 0.13158 -0.18233 0.02467 0.04700 0.05330 14 7D+1 0.00507 0.06452 -0.06752 0.03946 -0.00001 15 7D-1 0.07301 -0.07395 0.02983 0.02271 -0.05916 16 7D+2 0.02139 0.04141 -0.14268 0.10717 0.07578 17 7D-2 0.02237 0.10821 -0.09365 0.09540 0.01476 18 8D 0 -0.41123 0.47804 -0.08787 -0.14346 -0.19605 19 8D+1 -0.01087 -0.18522 0.21467 -0.10985 0.00554 20 8D-1 -0.21113 0.18277 -0.08375 -0.06707 0.19404 21 8D+2 -0.11002 -0.12490 0.45242 -0.31401 -0.25582 22 8D-2 -0.07895 -0.29061 0.29967 -0.26456 -0.04351 23 2 Cu 1S -0.00591 -0.04047 -0.00162 -0.01377 -0.37002 24 2S -0.01044 -0.04600 -0.00508 -0.04276 -0.92707 25 3S 0.12896 1.75809 -0.04469 -0.35596 -1.33390 26 4PX -0.03114 0.01223 -0.01432 0.01299 -0.00406 27 4PY -0.01714 0.02652 -0.01129 -0.02831 -0.04999 28 4PZ -0.04622 -0.01486 -0.02133 0.00476 0.02292 29 5PX 0.93044 -0.64704 0.58916 -0.33484 -0.64559 30 5PY 0.54027 -0.74490 0.41253 0.87497 1.54300 31 5PZ 1.44940 0.64621 0.83127 -0.21015 -0.18702 32 6PX -0.73988 0.14111 -0.33314 0.41421 0.82189 33 6PY -0.43084 -0.05722 -0.25280 -0.45842 -0.36304 34 6PZ -1.04653 0.03884 -0.53573 -0.04324 -0.40203 35 7D 0 -0.28327 0.05969 -0.18265 0.00422 -0.07020 36 7D+1 0.08688 0.18809 0.02143 0.11252 -0.00794 37 7D-1 0.03786 0.21015 0.04214 -0.17767 0.01432 38 7D+2 0.09034 0.03493 0.00995 -0.23537 -0.03981 39 7D-2 0.14056 -0.08482 0.11399 0.10222 -0.11707 40 8D 0 0.79024 -0.14974 0.53069 -0.02765 0.25371 41 8D+1 -0.23750 -0.52620 -0.06428 -0.34843 0.03487 42 8D-1 -0.11224 -0.59030 -0.12235 0.51087 -0.06414 43 8D+2 -0.24541 -0.08761 -0.03133 0.68345 0.12768 44 8D-2 -0.39249 0.26196 -0.33253 -0.31452 0.43240 45 3 Cu 1S 0.05301 0.02418 0.00440 -0.03671 0.68489 46 2S 0.15960 0.03519 0.05553 -0.09226 1.39474 47 3S 0.27446 -0.25445 0.50805 -0.23701 -0.39247 48 4PX -0.01143 -0.02277 -0.00210 -0.00344 -0.00935 49 4PY 0.01313 -0.00586 0.00608 0.01089 0.00284 50 4PZ -0.00579 0.01364 -0.00715 0.01409 -0.00357 51 5PX 0.52822 0.30103 0.57829 -0.07330 0.56028 52 5PY 0.48909 -0.18230 -0.48180 -0.27365 -0.56932 53 5PZ 0.15061 -0.34466 -0.22315 -0.20422 0.49889 54 6PX -0.33508 -0.22865 -0.44178 -0.03965 -0.02736 55 6PY -0.55520 0.16079 0.38036 0.31816 0.45090 56 6PZ 0.06319 0.14808 0.46681 0.05764 -0.23288 57 7D 0 0.04194 0.19181 0.14628 0.09295 0.00537 58 7D+1 -0.07990 -0.05920 -0.05291 0.00074 -0.05226 59 7D-1 -0.04302 -0.00599 0.08854 0.05388 0.05204 60 7D+2 -0.12208 -0.10251 -0.00326 0.05378 0.00127 61 7D-2 -0.08049 -0.01028 0.06878 0.07593 0.08312 62 8D 0 -0.10357 -0.52836 -0.47225 -0.25297 -0.00561 63 8D+1 0.21006 0.15025 0.16656 -0.00118 0.17199 64 8D-1 0.15314 -0.00873 -0.27670 -0.16140 -0.17898 65 8D+2 0.37656 0.25353 0.01036 -0.16146 -0.01640 66 8D-2 0.26595 0.01510 -0.20455 -0.21957 -0.28533 67 4 Cu 1S 0.04582 0.03153 -0.00953 0.03401 -0.07791 68 2S 0.07770 0.05369 -0.04310 0.09432 -0.22690 69 3S -0.43310 -0.86807 -0.56323 0.83807 0.44701 70 4PX -0.01105 -0.00638 0.01194 0.00262 -0.00660 71 4PY 0.03273 -0.00194 -0.00282 -0.01067 0.03853 72 4PZ 0.02146 -0.00287 -0.02247 0.02425 -0.00234 73 5PX 0.05125 -0.10305 -0.23002 -0.09658 -0.11026 74 5PY -1.16292 -0.42126 0.57325 0.24213 -0.81297 75 5PZ -0.26310 0.44209 1.01406 -0.73627 -0.22338 76 6PX 0.01937 0.10205 0.43316 -0.05887 -0.25620 77 6PY 1.07667 0.02576 -0.51765 0.16536 0.52545 78 6PZ 0.67507 0.08813 -0.56596 0.20434 0.61762 79 7D 0 -0.09119 0.05216 0.21905 -0.14726 -0.05882 80 7D+1 -0.00005 0.06955 -0.04531 -0.02129 -0.02077 81 7D-1 -0.16516 -0.08386 -0.05920 0.16279 0.04601 82 7D+2 -0.10938 -0.04392 0.06841 -0.06014 -0.08401 83 7D-2 -0.11416 0.02728 0.01236 0.07119 -0.03975 84 8D 0 0.23803 -0.16789 -0.63670 0.41383 0.18917 85 8D+1 0.01276 -0.19459 0.10499 0.05354 0.07803 86 8D-1 0.48605 0.25455 0.17843 -0.48061 -0.17998 87 8D+2 0.31435 0.12105 -0.20609 0.17363 0.27755 88 8D-2 0.31227 -0.06562 -0.05617 -0.18735 0.13474 89 5 Cu 1S -0.00157 -0.02721 -0.00517 -0.07674 0.56769 90 2S 0.00095 -0.04011 -0.01566 -0.21439 1.19279 91 3S 0.06654 0.37467 -0.05326 -0.43802 1.01514 92 4PX 0.00294 0.00319 -0.00264 -0.00255 0.02103 93 4PY 0.00028 -0.01111 0.00034 0.02512 -0.01195 94 4PZ 0.00234 0.00567 -0.00323 -0.00843 -0.00917 95 5PX -0.25556 -0.08605 0.26289 0.25915 -1.02242 96 5PY -0.13299 0.19426 0.13039 -0.14631 1.25806 97 5PZ -0.31377 -0.03706 0.32209 -0.14452 0.16071 98 6PX 0.24134 -0.11493 -0.19085 -0.02826 0.07441 99 6PY 0.15376 -0.15475 -0.12233 -0.02843 -0.74227 100 6PZ 0.36514 0.13609 -0.27644 0.05372 0.25677 101 7D 0 0.11106 0.04770 -0.12178 -0.04046 0.08692 102 7D+1 -0.04409 -0.05440 0.04145 0.01500 0.01784 103 7D-1 0.02035 -0.01509 -0.01058 0.01132 -0.05108 104 7D+2 -0.06106 0.04182 0.05363 -0.04375 0.00971 105 7D-2 -0.03735 0.07712 0.04460 -0.08168 0.16625 106 8D 0 -0.30231 -0.12318 0.36524 0.09953 -0.30002 107 8D+1 0.12611 0.13872 -0.11907 -0.01671 -0.05157 108 8D-1 -0.06644 0.03342 0.02605 -0.02311 0.17045 109 8D+2 0.17551 -0.11574 -0.15706 0.10089 -0.04734 110 8D-2 0.09996 -0.19759 -0.13963 0.20345 -0.57039 111 6 Cu 1S -0.04052 0.04357 0.01397 0.03268 -0.07823 112 2S -0.06684 0.08419 0.05495 0.09055 -0.22995 113 3S 0.34055 -0.76687 0.64767 0.80112 0.37895 114 4PX 0.03478 -0.00328 -0.02640 -0.01334 -0.01346 115 4PY -0.01962 -0.00008 -0.00746 -0.02124 0.03421 116 4PZ 0.01282 -0.00018 0.00359 -0.00270 -0.01402 117 5PX -0.72197 -0.10219 1.22129 0.38092 0.39658 118 5PY 0.74936 -0.53497 0.04646 0.59890 -0.49870 119 5PZ -0.54744 0.48492 0.31105 0.10621 0.56179 120 6PX 0.93086 -0.17957 -0.86120 -0.17054 -0.80009 121 6PY -0.49849 0.00578 0.27222 0.02747 0.16027 122 6PZ 0.67426 -0.29194 -0.02409 -0.08919 -0.17532 123 7D 0 0.11037 -0.04113 0.09925 0.10690 -0.03057 124 7D+1 0.06319 0.01909 0.03144 0.05480 0.03447 125 7D-1 0.04987 -0.05483 -0.06308 -0.09529 -0.05762 126 7D+2 0.19265 -0.08076 -0.08094 0.06823 -0.00567 127 7D-2 0.06919 0.06239 -0.22033 -0.14277 -0.09223 128 8D 0 -0.31836 0.14006 -0.26253 -0.29652 0.10350 129 8D+1 -0.18405 -0.04501 -0.08149 -0.17116 -0.12417 130 8D-1 -0.15535 0.14672 0.18900 0.25889 0.18920 131 8D+2 -0.54272 0.23800 0.22177 -0.20038 -0.00699 132 8D-2 -0.17212 -0.19258 0.65568 0.41318 0.31703 133 7 Cu 1S -0.00347 -0.04664 -0.00196 -0.05554 0.12778 134 2S -0.00703 -0.06629 -0.00414 -0.14709 0.20491 135 3S 0.00120 0.15015 0.01586 -0.22232 -0.47248 136 4PX 0.00245 0.01136 0.02329 0.01338 0.01513 137 4PY -0.00019 -0.01511 0.01498 0.00151 -0.01208 138 4PZ 0.00177 -0.00055 0.03390 -0.01183 -0.00469 139 5PX 0.15496 -0.47092 -0.64032 -0.43668 -0.19330 140 5PY 0.15377 0.21600 -0.40417 0.27974 -0.09651 141 5PZ 0.29269 0.17283 -0.94724 0.25395 0.15749 142 6PX -0.00820 0.29445 0.91487 0.14892 -0.18723 143 6PY -0.04515 -0.26757 0.57125 -0.08134 0.32236 144 6PZ -0.03046 -0.00534 1.32747 -0.16555 0.01688 145 7D 0 0.02077 -0.11925 -0.18037 -0.04210 0.04067 146 7D+1 -0.05203 -0.21175 0.06760 -0.18318 0.07118 147 7D-1 0.04633 -0.03879 -0.02313 -0.04351 0.03931 148 7D+2 -0.04982 0.03673 0.08875 0.05730 0.01244 149 7D-2 -0.00450 -0.11605 0.07632 -0.04028 0.03414 150 8D 0 -0.05461 0.34049 0.52296 0.13310 -0.13345 151 8D+1 0.14519 0.63361 -0.18979 0.54080 -0.20960 152 8D-1 -0.12594 0.12535 0.05639 0.13132 -0.10721 153 8D+2 0.13590 -0.11552 -0.24763 -0.16039 -0.04060 154 8D-2 0.01278 0.31695 -0.22496 0.13106 -0.12841 155 8 C 1S 0.00006 -0.00163 -0.00173 -0.02848 0.00127 156 2S 0.01090 0.12365 0.01108 0.26693 0.18636 157 3S -0.04095 -0.50961 -0.00983 -0.29890 -0.48743 158 4PX -0.00417 -0.00636 -0.08692 0.06862 0.03406 159 4PY -0.00354 0.01851 -0.04083 0.26573 -0.03036 160 4PZ -0.00810 -0.01167 -0.13702 -0.14860 -0.01294 161 5PX -0.07614 0.00332 0.02547 0.00854 -0.07469 162 5PY -0.06012 -0.17848 0.01184 -0.07878 -0.07955 163 5PZ -0.09851 0.08311 0.03748 0.02349 0.09082 164 9 O 1S 0.00063 0.00971 0.00018 0.00081 -0.00454 165 2S -0.00766 -0.12215 -0.00449 -0.06173 0.11309 166 3S 0.00986 0.16405 0.00960 0.18734 -0.14976 167 4PX 0.00241 0.00381 0.00738 0.00127 0.00849 168 4PY 0.00171 -0.01308 0.00472 0.03119 0.02197 169 4PZ 0.00527 0.00110 0.01055 -0.01467 -0.01492 170 5PX -0.02029 -0.00493 0.01842 -0.00655 -0.03659 171 5PY -0.01158 0.05819 0.01861 0.11009 -0.11759 172 5PZ -0.03479 -0.00692 0.02441 -0.04105 0.07339 166 167 168 169 170 V V V V V EIGENVALUES -- 1.76868 1.94049 1.97338 2.13858 2.75406 1 1 Cu 1S 0.02413 -0.26638 -0.96527 0.51718 -0.43192 2 2S 0.02517 -0.57843 -1.94443 0.98864 -0.76867 3 3S -0.14017 -0.53910 1.41230 -2.08608 -1.26368 4 4PX 0.00221 -0.00892 0.00115 0.00815 0.00744 5 4PY -0.00258 -0.01076 -0.00958 -0.00576 0.01368 6 4PZ -0.00007 -0.01302 -0.00390 -0.00884 0.00941 7 5PX 0.09113 0.34673 0.50004 -0.07908 0.09356 8 5PY 0.01240 0.72843 1.07287 -0.34097 0.27324 9 5PZ 0.02538 0.29204 0.53825 0.03413 0.29743 10 6PX 0.17091 0.01028 -0.23538 0.35663 -0.32597 11 6PY 0.02398 -0.20899 -0.31871 0.05613 0.75703 12 6PZ 0.07098 0.13747 0.13195 0.37574 -0.10835 13 7D 0 -0.01729 -0.06430 -0.04141 -0.01926 -0.02109 14 7D+1 -0.00372 0.06773 0.03074 -0.02175 -0.01035 15 7D-1 0.00488 0.03001 0.06793 -0.00220 -0.01509 16 7D+2 -0.03716 0.01792 -0.05003 0.00686 -0.04601 17 7D-2 -0.01174 0.05921 0.02469 -0.01563 -0.02392 18 8D 0 0.05376 0.22137 0.16237 0.06111 0.06994 19 8D+1 0.00623 -0.23211 -0.11856 0.07645 0.03087 20 8D-1 -0.01559 -0.10513 -0.24527 0.01437 0.03974 21 8D+2 0.11928 -0.04432 0.17406 -0.03172 0.17405 22 8D-2 0.03457 -0.19420 -0.10140 0.04709 0.07836 23 2 Cu 1S -0.32078 -0.76554 -0.00590 -0.51090 -1.25086 24 2S -0.70874 -1.60674 -0.01287 -0.89578 -2.26759 25 3S -0.08015 -0.08855 -0.00428 3.83906 4.83185 26 4PX -0.00279 -0.02553 -0.00795 -0.02328 0.03883 27 4PY -0.01399 -0.00110 -0.00435 0.05079 0.01603 28 4PZ 0.00813 0.01811 -0.01060 -0.00444 -0.03387 29 5PX 0.03828 0.65320 0.28397 0.66594 -0.41588 30 5PY 0.49641 0.95064 0.18276 -1.07942 0.27919 31 5PZ -0.23515 -0.87658 0.41411 -0.03644 0.16238 32 6PX -0.00363 -1.08663 -0.01469 -1.82014 1.30910 33 6PY -0.20053 0.68218 0.03663 0.38247 -2.37504 34 6PZ 0.10737 0.47092 0.04028 1.08512 0.05033 35 7D 0 -0.01570 -0.00728 -0.01604 0.05797 -0.03180 36 7D+1 -0.01379 -0.09061 0.02510 -0.00592 -0.00690 37 7D-1 -0.02564 -0.03591 -0.03268 -0.00657 -0.02729 38 7D+2 -0.02375 0.03212 0.03523 0.04307 -0.04194 39 7D-2 -0.00813 0.01555 -0.00644 0.09249 -0.02971 40 8D 0 0.06636 0.04250 0.05692 -0.20344 0.12755 41 8D+1 0.06822 0.33678 -0.09207 0.03091 0.03846 42 8D-1 0.08288 0.13401 0.12208 0.02763 0.10653 43 8D+2 0.07101 -0.10709 -0.12947 -0.15411 0.15823 44 8D-2 0.04949 -0.03342 0.02634 -0.32816 0.12180 45 3 Cu 1S 0.02337 -0.28416 0.98355 0.50600 -0.38448 46 2S 0.02474 -0.61668 1.97795 0.96295 -0.68289 47 3S -0.10424 -0.54218 -1.47572 -2.16560 -1.41008 48 4PX 0.00164 0.01107 -0.00647 0.01396 -0.00816 49 4PY -0.00260 0.00071 0.00583 -0.00349 0.00276 50 4PZ -0.00079 0.01617 -0.00427 -0.00115 -0.01391 51 5PX 0.01805 -0.35924 0.59470 0.00948 -0.29609 52 5PY -0.03795 0.30177 -0.39551 -0.24183 0.01365 53 5PZ -0.07353 -0.76979 1.08201 0.20539 -0.27494 54 6PX 0.01387 -0.03446 0.10841 -0.16512 -0.31917 55 6PY -0.08012 -0.22631 0.22525 -0.26664 0.77677 56 6PZ -0.17914 0.07549 -0.34471 -0.42191 -0.07121 57 7D 0 -0.01577 0.10681 -0.03838 -0.00928 -0.03241 58 7D+1 0.01386 0.02977 -0.06795 -0.02246 0.00352 59 7D-1 -0.02499 0.00770 0.03534 -0.00394 -0.03213 60 7D+2 -0.01290 -0.02709 -0.00351 0.00495 -0.02855 61 7D-2 -0.02463 -0.02801 0.05554 -0.02331 -0.02508 62 8D 0 0.04786 -0.35580 0.15921 0.02808 0.11206 63 8D+1 -0.04863 -0.11192 0.24292 0.08357 -0.03007 64 8D-1 0.07877 -0.01899 -0.12718 0.01148 0.11906 65 8D+2 0.04348 0.09743 0.00753 -0.01844 0.09504 66 8D-2 0.07579 0.10343 -0.20273 0.06931 0.08878 67 4 Cu 1S 0.22778 -0.01687 0.42949 0.13102 0.45964 68 2S 0.51784 -0.00128 0.86609 0.27458 0.82484 69 3S -0.91315 1.40641 -0.58424 -0.57711 -1.47741 70 4PX -0.00251 0.00702 0.00061 -0.01949 -0.01137 71 4PY -0.00243 -0.00548 -0.02767 -0.01369 -0.06620 72 4PZ 0.00173 0.00391 0.00722 0.03645 0.00181 73 5PX -0.08644 -0.09862 -0.02173 -0.10304 -0.15939 74 5PY -0.32909 1.15058 0.66355 -1.27471 0.19205 75 5PZ 0.03193 -0.19475 0.15516 -0.34539 -0.08692 76 6PX -0.05670 -0.04040 -0.25006 -0.03846 0.29468 77 6PY -0.21021 -0.14941 -0.65746 0.35341 0.57098 78 6PZ 0.09204 -0.36644 0.17307 0.23830 0.63303 79 7D 0 0.02135 -0.01554 0.03201 -0.02611 -0.00042 80 7D+1 0.00506 -0.01198 0.00567 0.01944 -0.00833 81 7D-1 0.02891 0.03566 0.00409 -0.02571 0.00039 82 7D+2 0.05833 0.04415 0.10262 -0.00535 0.00697 83 7D-2 -0.02102 0.05140 0.02115 -0.02328 0.00555 84 8D 0 -0.10455 0.07054 -0.12963 0.03291 -0.02162 85 8D+1 -0.00891 0.04508 -0.02970 -0.06258 0.03578 86 8D-1 -0.10242 -0.13284 -0.01358 0.11762 0.01961 87 8D+2 -0.25152 -0.15414 -0.37747 -0.02730 -0.05355 88 8D-2 0.11504 -0.19595 -0.06970 0.14911 0.02489 89 5 Cu 1S 0.02854 -0.02260 -0.00954 -1.36781 0.37234 90 2S 0.09917 0.01876 -0.01634 -2.55618 0.74053 91 3S 0.86757 0.72396 0.07678 2.67735 -2.18758 92 4PX 0.01304 0.01814 0.00531 0.03237 -0.00427 93 4PY 0.00310 -0.01116 0.00209 -0.00793 0.00745 94 4PZ -0.01030 -0.00810 0.00605 -0.01902 -0.00002 95 5PX -0.36319 -0.46839 -0.08439 0.54678 -0.15288 96 5PY 0.29750 0.20733 -0.02776 -0.49749 0.03427 97 5PZ 0.12352 0.23733 -0.09063 -0.16643 0.09144 98 6PX -0.14212 0.29337 0.23165 -0.17594 0.02221 99 6PY 0.05518 0.27177 0.14738 0.29577 -0.84247 100 6PZ 0.07017 -0.33752 0.33731 0.00736 0.37620 101 7D 0 0.02568 0.03362 0.00846 -0.01218 0.03484 102 7D+1 0.01340 0.03539 -0.01480 -0.01917 0.01252 103 7D-1 -0.00881 -0.00292 0.01990 0.01007 0.00851 104 7D+2 0.00292 0.00001 -0.02121 0.01367 0.02579 105 7D-2 0.04450 0.05333 0.00667 -0.02461 0.04880 106 8D 0 -0.08759 -0.10670 -0.02007 0.06892 -0.13605 107 8D+1 -0.03441 -0.12076 0.04508 0.09217 -0.04822 108 8D-1 0.04509 0.00856 -0.06309 -0.03426 -0.02896 109 8D+2 -0.00561 0.00598 0.06464 -0.04437 -0.09752 110 8D-2 -0.16230 -0.16840 -0.02407 0.12551 -0.19302 111 6 Cu 1S 0.21884 -0.00706 -0.44578 0.14757 0.49300 112 2S 0.49940 0.01332 -0.89750 0.30865 0.88843 113 3S -0.90414 1.28163 0.64883 -0.53704 -1.51829 114 4PX -0.00129 0.00163 -0.00476 -0.03409 0.01650 115 4PY -0.00245 -0.00749 0.02662 -0.02285 -0.04790 116 4PZ 0.00325 -0.00261 -0.01316 0.01517 0.04169 117 5PX 0.04770 -0.30356 0.35430 0.68450 -0.03506 118 5PY -0.24925 0.98775 -0.45602 -0.77352 0.20388 119 5PZ 0.23310 -0.50706 0.37915 0.81662 0.12793 120 6PX -0.01835 0.29049 0.01301 -0.34827 -0.58798 121 6PY -0.19765 0.09000 0.53333 0.17374 0.04392 122 6PZ 0.15170 0.18104 -0.50260 -0.20788 -0.77512 123 7D 0 0.00315 0.06353 -0.04081 -0.00669 0.00077 124 7D+1 -0.00804 -0.01373 0.03827 -0.00879 -0.00840 125 7D-1 0.05831 0.00719 -0.07131 0.01131 -0.00188 126 7D+2 0.03784 0.04161 -0.04352 -0.04209 0.00798 127 7D-2 0.00133 0.00043 -0.04427 -0.01551 0.00139 128 8D 0 0.01752 -0.24186 0.14166 0.08809 0.03667 129 8D+1 0.05264 0.04910 -0.13375 0.06050 0.05686 130 8D-1 -0.25910 -0.01346 0.27327 -0.10986 -0.03515 131 8D+2 -0.15734 -0.15003 0.15676 0.13745 -0.02860 132 8D-2 -0.01176 0.00611 0.16886 0.02270 -0.01437 133 7 Cu 1S -0.10704 1.21039 0.02058 -0.06407 -1.01038 134 2S -0.18026 2.41999 0.03945 -0.10288 -1.73632 135 3S 1.54239 -2.29209 -0.07238 0.02628 4.61459 136 4PX -0.01397 -0.00446 -0.02115 -0.00127 -0.05464 137 4PY 0.01130 -0.00752 -0.01357 0.00827 0.02489 138 4PZ 0.00433 0.00722 -0.03161 -0.00280 0.02508 139 5PX 0.39119 0.86207 0.81619 0.08381 0.49386 140 5PY -0.08422 0.45827 0.50881 -0.06544 -0.23946 141 5PZ -0.21721 -0.82377 1.19363 -0.04712 -0.20996 142 6PX 0.13914 -0.69486 -0.70029 0.10185 0.98982 143 6PY 0.06760 0.00337 -0.41180 0.04179 -0.62946 144 6PZ -0.13196 0.48687 -0.99347 -0.10238 -0.43503 145 7D 0 0.00605 -0.06001 0.12685 0.02043 0.00122 146 7D+1 0.03661 0.04951 -0.03815 0.04529 0.01238 147 7D-1 -0.01109 -0.02993 -0.00150 0.01182 -0.00407 148 7D+2 -0.03463 -0.10437 -0.04820 -0.00788 -0.01472 149 7D-2 0.01334 -0.07188 -0.05881 0.02186 0.00216 150 8D 0 -0.01208 0.22248 -0.44497 -0.06575 -0.00242 151 8D+1 -0.12128 -0.16526 0.13124 -0.16870 -0.04061 152 8D-1 0.04091 0.11419 0.00983 -0.04711 0.01146 153 8D+2 0.12346 0.37731 0.16528 0.03382 0.04890 154 8D-2 -0.03447 0.26325 0.20863 -0.06308 -0.00261 155 8 C 1S -0.00480 -0.00721 0.00001 0.01703 0.00326 156 2S 0.15212 -0.22162 0.00626 0.75800 0.28345 157 3S -2.92908 1.04853 -0.01567 -2.16868 0.37957 158 4PX 0.03143 0.00866 0.00156 0.02781 -0.06574 159 4PY 0.34438 0.00828 -0.00045 -0.01142 0.03606 160 4PZ -0.16373 -0.00793 0.00408 -0.01601 0.02703 161 5PX -0.04148 -0.02506 -0.28286 -0.55881 0.20882 162 5PY 0.74646 0.22161 -0.17034 -0.91903 -1.81168 163 5PZ -0.27800 -0.06339 -0.41231 0.80048 0.68082 164 9 O 1S 0.08000 -0.00800 -0.00004 -0.00438 -0.01323 165 2S -1.91613 0.16006 0.00274 0.23258 0.74487 166 3S 3.68288 -0.32233 -0.00420 -0.45408 -1.89952 167 4PX -0.01328 -0.02703 -0.05582 -0.05729 0.02660 168 4PY -0.01270 0.02017 -0.03381 -0.01034 -0.03866 169 4PZ 0.01241 0.01304 -0.08158 0.04672 0.00543 170 5PX 0.15713 0.07270 0.21198 0.21544 -0.15582 171 5PY 1.00530 -0.11526 0.12530 -0.03270 -0.19431 172 5PZ -0.51635 -0.01334 0.31128 -0.14907 0.15267 171 172 V V EIGENVALUES -- 3.37993 6.48930 1 1 Cu 1S -0.66158 -0.25925 2 2S -1.13123 -0.35729 3 3S 1.58324 -2.36010 4 4PX 0.00920 0.00954 5 4PY 0.03277 0.01408 6 4PZ 0.01597 0.00299 7 5PX -0.30672 -0.29701 8 5PY 0.20637 0.14106 9 5PZ -0.09412 0.37186 10 6PX 0.34662 0.56262 11 6PY -0.05500 0.31229 12 6PZ 0.34467 0.88504 13 7D 0 0.00689 0.01465 14 7D+1 -0.00155 -0.00483 15 7D-1 -0.00693 -0.00871 16 7D+2 0.03197 0.03147 17 7D-2 -0.01451 -0.00993 18 8D 0 -0.02059 -0.06805 19 8D+1 0.00676 0.02251 20 8D-1 0.01832 0.02998 21 8D+2 -0.10631 -0.13382 22 8D-2 0.06459 0.04804 23 2 Cu 1S 0.03150 -0.99645 24 2S 0.05403 -1.51509 25 3S -0.20422 8.02109 26 4PX -0.01986 0.03281 27 4PY -0.01318 0.06548 28 4PZ -0.02690 -0.04962 29 5PX -0.09038 -0.46808 30 5PY -0.02839 -1.26313 31 5PZ -0.12854 0.83806 32 6PX -0.24731 -1.37837 33 6PY -0.07793 -0.41174 34 6PZ -0.33834 1.05104 35 7D 0 -0.02416 0.00691 36 7D+1 0.00521 0.01279 37 7D-1 0.00493 0.02025 38 7D+2 0.00578 0.01307 39 7D-2 0.01249 -0.00257 40 8D 0 0.07260 -0.03763 41 8D+1 -0.02176 -0.06640 42 8D-1 -0.00720 -0.09225 43 8D+2 -0.02481 -0.05777 44 8D-2 -0.03291 0.00295 45 3 Cu 1S 0.68390 -0.26333 46 2S 1.17049 -0.36668 47 3S -1.44318 -2.42307 48 4PX 0.02045 -0.00287 49 4PY -0.01419 0.00600 50 4PZ 0.02877 -0.01545 51 5PX 0.15339 -0.49827 52 5PY -0.33238 0.03120 53 5PZ -0.14259 0.06554 54 6PX 0.14714 -0.62537 55 6PY 0.31756 -0.40797 56 6PZ 0.34135 -0.79179 57 7D 0 0.00524 -0.00526 58 7D+1 0.02019 -0.01965 59 7D-1 -0.02777 0.02589 60 7D+2 -0.00483 0.00995 61 7D-2 -0.00383 0.01294 62 8D 0 -0.02815 0.02775 63 8D+1 -0.06658 0.07938 64 8D-1 0.09794 -0.11325 65 8D+2 0.01698 -0.04946 66 8D-2 0.00045 -0.05289 67 4 Cu 1S -1.34604 -1.95923 68 2S -2.41792 -3.22598 69 3S 1.77236 3.86243 70 4PX 0.00377 0.05213 71 4PY -0.02553 0.03174 72 4PZ 0.00420 0.05314 73 5PX 0.91505 0.42772 74 5PY 2.33614 0.74800 75 5PZ 0.01201 0.12151 76 6PX -0.84441 -0.58468 77 6PY -1.10610 -0.60732 78 6PZ -0.66554 -1.48807 79 7D 0 -0.01827 -0.00917 80 7D+1 0.01048 0.00960 81 7D-1 -0.01687 0.00940 82 7D+2 -0.02189 -0.00615 83 7D-2 0.06539 0.01366 84 8D 0 0.10644 0.07727 85 8D+1 -0.03950 -0.06821 86 8D-1 0.07613 -0.05719 87 8D+2 0.14126 0.07583 88 8D-2 -0.29824 -0.12098 89 5 Cu 1S 0.00415 -0.25873 90 2S 0.00768 -0.46277 91 3S 0.11042 -5.08463 92 4PX 0.00550 -0.01299 93 4PY 0.00298 -0.00453 94 4PZ 0.00734 0.01081 95 5PX -0.13506 0.90939 96 5PY -0.05116 -0.38419 97 5PZ -0.15796 -0.45829 98 6PX 0.23869 1.09402 99 6PY 0.17844 0.23932 100 6PZ 0.36347 -0.83441 101 7D 0 -0.02397 0.00150 102 7D+1 -0.00591 -0.00315 103 7D-1 0.02015 -0.00581 104 7D+2 -0.00878 -0.00066 105 7D-2 0.01974 0.00658 106 8D 0 0.08889 0.00013 107 8D+1 0.02562 0.01576 108 8D-1 -0.08070 0.01587 109 8D+2 0.03798 -0.00139 110 8D-2 -0.07649 -0.01223 111 6 Cu 1S 1.34297 -1.92859 112 2S 2.41175 -3.17239 113 3S -1.80225 3.97777 114 4PX -0.00698 -0.03373 115 4PY 0.02626 -0.02167 116 4PZ -0.01120 -0.07010 117 5PX 0.43517 -0.16865 118 5PY -1.50090 0.37848 119 5PZ 1.96782 -0.72373 120 6PX -0.55575 1.21575 121 6PY 0.20558 0.51002 122 6PZ -1.38753 1.09210 123 7D 0 -0.04772 0.01613 124 7D+1 -0.00828 0.01216 125 7D-1 0.04454 -0.00597 126 7D+2 0.02205 -0.00143 127 7D-2 -0.02194 -0.00467 128 8D 0 0.20882 -0.12415 129 8D+1 0.04818 -0.09620 130 8D-1 -0.23966 0.07996 131 8D+2 -0.11633 0.02798 132 8D-2 0.07794 0.03107 133 7 Cu 1S 0.02182 -0.75438 134 2S 0.03477 -1.29807 135 3S -0.08964 -1.37008 136 4PX -0.01106 -0.01887 137 4PY -0.00862 -0.01566 138 4PZ -0.01961 0.01981 139 5PX -0.00213 -0.57351 140 5PY 0.01630 0.48763 141 5PZ 0.03086 0.16679 142 6PX -0.29531 -0.21424 143 6PY -0.17018 0.49958 144 6PZ -0.38715 -0.04218 145 7D 0 0.00693 -0.00935 146 7D+1 -0.00326 -0.00529 147 7D-1 0.00144 -0.00942 148 7D+2 -0.00310 -0.00995 149 7D-2 -0.00364 -0.00704 150 8D 0 -0.01525 0.03589 151 8D+1 0.01081 0.03477 152 8D-1 -0.00794 0.03219 153 8D+2 0.01048 0.02332 154 8D-2 0.00693 0.02822 155 8 C 1S -0.00009 -0.01492 156 2S -0.00507 -0.39817 157 3S -0.00942 0.44023 158 4PX -0.05940 -0.04943 159 4PY -0.03311 -0.05144 160 4PZ -0.09379 0.05543 161 5PX 1.75063 0.69639 162 5PY 1.12245 2.33214 163 5PZ 2.52320 -1.42243 164 9 O 1S 0.00020 -0.00312 165 2S -0.02763 -0.51092 166 3S 0.07831 1.67130 167 4PX 0.14082 0.04643 168 4PY 0.08753 0.02184 169 4PZ 0.20343 -0.04042 170 5PX -0.68289 -0.19106 171 5PY -0.40477 0.14215 172 5PZ -1.00158 0.06960 ALPHA DENSITY MATRIX. 1 2 3 4 5 1 1 Cu 1S 1.00564 2 2S 0.00975 0.20953 3 3S 0.00372 0.11269 0.18431 4 4PX 0.00109 0.00768 -0.00499 0.99601 5 4PY 0.00244 0.01573 -0.02620 0.00022 0.99615 6 4PZ 0.00157 0.01204 -0.02440 0.00009 0.00041 7 5PX -0.00039 -0.01077 -0.01814 0.01732 0.00017 8 5PY -0.00071 -0.00868 -0.03416 0.00018 0.02030 9 5PZ -0.00135 -0.01601 -0.03436 0.00051 0.00196 10 6PX 0.00016 0.00700 -0.00134 -0.00822 0.00142 11 6PY -0.00085 0.00524 -0.01287 0.00306 -0.00276 12 6PZ 0.00048 0.00807 -0.00600 0.00030 0.00318 13 7D 0 0.00078 0.00283 0.03474 -0.00041 -0.00166 14 7D+1 0.00006 -0.00355 -0.04763 -0.00029 -0.00027 15 7D-1 -0.00100 -0.01634 -0.10705 0.00051 -0.00010 16 7D+2 0.00013 0.00243 0.04472 0.00207 -0.00122 17 7D-2 0.00023 -0.00590 -0.00634 0.00032 -0.00056 18 8D 0 0.00043 0.00047 0.01215 -0.00014 -0.00052 19 8D+1 -0.00003 0.00044 -0.01485 -0.00034 0.00002 20 8D-1 -0.00025 -0.00243 -0.03407 0.00033 -0.00051 21 8D+2 0.00011 -0.00104 0.01438 0.00071 -0.00018 22 8D-2 0.00010 -0.00093 -0.00151 -0.00019 -0.00042 23 2 Cu 1S -0.00095 -0.00338 -0.00594 0.00013 0.00054 24 2S -0.00303 0.05087 0.01751 -0.00072 0.00748 25 3S -0.00292 -0.05077 -0.08244 -0.00433 0.00681 26 4PX 0.00016 -0.00164 -0.00127 0.00107 -0.00002 27 4PY -0.00030 -0.00915 -0.00097 -0.00077 0.00011 28 4PZ -0.00209 -0.02614 -0.01869 -0.00068 -0.00071 29 5PX 0.00077 0.01228 0.01114 -0.00457 0.00058 30 5PY 0.00018 0.02897 0.01454 0.00250 -0.00011 31 5PZ -0.00159 0.04984 -0.00318 0.00166 0.00497 32 6PX -0.00013 0.00826 -0.00013 -0.00259 0.00424 33 6PY 0.00049 0.01185 -0.00218 -0.00027 -0.00071 34 6PZ 0.00068 -0.00432 -0.01220 -0.00585 -0.00467 35 7D 0 -0.00115 -0.00141 0.03830 -0.00112 0.00816 36 7D+1 0.00167 0.01984 0.03797 -0.00736 0.00000 37 7D-1 0.00218 0.02207 0.10253 0.00016 -0.00223 38 7D+2 -0.00052 -0.00479 -0.03377 -0.00094 0.00163 39 7D-2 0.00004 0.00451 0.00996 -0.00475 0.00082 40 8D 0 -0.00039 -0.00056 0.01287 0.00003 0.00253 41 8D+1 0.00053 0.00590 0.01236 -0.00275 -0.00002 42 8D-1 0.00078 0.00801 0.03589 0.00018 -0.00129 43 8D+2 -0.00024 -0.00276 -0.01257 -0.00042 0.00075 44 8D-2 0.00002 0.00141 0.00338 -0.00187 0.00029 45 3 Cu 1S 0.00037 -0.00141 -0.00060 -0.00035 -0.00032 46 2S -0.00140 -0.07154 -0.02181 0.00356 0.00005 47 3S -0.00063 -0.02198 0.00068 -0.00492 0.00426 48 4PX 0.00062 0.00129 0.00191 0.00031 -0.00014 49 4PY 0.00028 -0.00131 0.00865 -0.00001 -0.00041 50 4PZ 0.00063 -0.00312 0.00353 -0.00079 -0.00023 51 5PX 0.00024 0.00713 0.00289 -0.00193 0.00004 52 5PY -0.00018 -0.00077 -0.00254 -0.00084 0.00149 53 5PZ 0.00059 0.01880 0.01194 -0.00039 0.00056 54 6PX 0.00036 0.00819 0.01140 -0.00499 0.00112 55 6PY 0.00033 0.00312 0.00353 -0.00020 -0.00183 56 6PZ 0.00032 0.01960 0.01378 0.00135 -0.00043 57 7D 0 -0.00032 -0.01479 0.01461 -0.00144 -0.00004 58 7D+1 -0.00151 -0.01080 -0.07863 0.00058 0.00029 59 7D-1 -0.00101 -0.00665 -0.03668 0.00123 -0.00118 60 7D+2 0.00039 -0.00182 0.05880 0.00148 -0.00089 61 7D-2 -0.00062 -0.00714 -0.03752 0.00002 -0.00097 62 8D 0 -0.00002 -0.00628 0.00458 -0.00053 0.00006 63 8D+1 -0.00040 -0.00532 -0.02770 -0.00008 -0.00021 64 8D-1 -0.00025 -0.00209 -0.01258 0.00000 -0.00046 65 8D+2 0.00013 -0.00087 0.01991 0.00052 -0.00013 66 8D-2 -0.00016 -0.00219 -0.01241 -0.00008 -0.00037 67 4 Cu 1S -0.00143 -0.00345 -0.00293 0.00052 0.00080 68 2S -0.00364 0.05244 0.02342 0.00142 0.01028 69 3S -0.00358 -0.02283 -0.06662 -0.00738 0.02775 70 4PX 0.00050 0.00439 0.00357 0.00081 -0.00005 71 4PY -0.00207 -0.03009 -0.01599 -0.00075 0.00105 72 4PZ -0.00007 0.00000 0.00028 -0.00080 0.00049 73 5PX 0.00089 -0.01070 -0.00083 -0.00483 -0.00033 74 5PY 0.00083 0.06579 0.00350 0.00071 0.00350 75 5PZ 0.00033 0.00100 0.00293 0.00339 -0.00020 76 6PX -0.00074 -0.00347 -0.00800 0.00535 -0.00373 77 6PY -0.00271 -0.03278 -0.03113 -0.00062 0.01139 78 6PZ -0.00060 0.00057 0.00066 0.00126 -0.00112 79 7D 0 0.00027 -0.01461 -0.02994 0.00255 -0.00593 80 7D+1 -0.00081 -0.00485 -0.01186 -0.00278 0.00003 81 7D-1 0.00159 0.01842 0.07188 -0.00077 0.00655 82 7D+2 -0.00104 -0.03252 -0.08663 0.00406 -0.01029 83 7D-2 0.00120 0.02034 -0.00827 -0.00808 -0.00658 84 8D 0 0.00000 -0.00412 -0.00995 0.00020 0.00032 85 8D+1 -0.00027 -0.00028 -0.00378 -0.00090 -0.00007 86 8D-1 0.00058 0.00676 0.02480 -0.00022 0.00150 87 8D+2 -0.00066 -0.01083 -0.02941 0.00077 0.00016 88 8D-2 0.00011 0.00675 -0.00281 -0.00292 -0.00098 89 5 Cu 1S 0.00058 -0.00014 0.00054 0.00042 -0.00053 90 2S -0.00001 -0.02101 0.00404 -0.00717 0.00126 91 3S 0.00046 0.00849 0.02083 0.00230 -0.00476 92 4PX -0.00070 -0.00193 -0.00114 -0.00021 0.00000 93 4PY 0.00071 -0.00197 0.00445 0.00017 -0.00044 94 4PZ 0.00101 -0.00098 0.00744 0.00011 -0.00052 95 5PX -0.00027 -0.00285 -0.00745 -0.00093 0.00091 96 5PY -0.00009 0.00528 0.00203 0.00070 -0.00014 97 5PZ 0.00016 0.00271 0.00145 0.00129 -0.00094 98 6PX 0.00036 -0.00549 0.00073 -0.00107 0.00023 99 6PY 0.00085 0.00509 0.01177 0.00314 -0.00442 100 6PZ 0.00021 0.00903 0.01144 0.00193 0.00118 101 7D 0 -0.00003 0.00113 0.03148 -0.00048 -0.00043 102 7D+1 0.00063 0.01021 0.03202 0.00021 -0.00004 103 7D-1 -0.00314 -0.01594 -0.09412 -0.00100 0.00174 104 7D+2 0.00109 0.00821 0.05971 0.00081 0.00041 105 7D-2 0.00059 0.00877 -0.00785 0.00067 -0.00033 106 8D 0 0.00000 0.00043 0.01034 0.00013 -0.00034 107 8D+1 0.00013 0.00410 0.01109 0.00018 0.00027 108 8D-1 -0.00100 -0.00570 -0.03163 -0.00040 0.00032 109 8D+2 0.00038 0.00284 0.02048 0.00019 0.00010 110 8D-2 0.00018 0.00441 -0.00204 0.00038 -0.00010 111 6 Cu 1S 0.00050 0.00165 -0.00025 -0.00008 -0.00159 112 2S 0.00027 -0.01690 0.01606 0.00042 -0.00654 113 3S 0.00137 0.01958 0.02540 -0.00082 -0.01089 114 4PX 0.00040 0.00094 0.00294 0.00114 -0.00040 115 4PY 0.00093 0.00460 0.00900 -0.00022 -0.00108 116 4PZ 0.00015 -0.00667 0.00373 -0.00059 0.00000 117 5PX 0.00021 -0.00256 0.00464 -0.00290 -0.00086 118 5PY -0.00080 -0.02197 -0.00039 -0.00009 0.00162 119 5PZ 0.00024 0.02250 0.00668 0.00171 -0.00322 120 6PX 0.00025 -0.00266 0.00285 0.00146 -0.00140 121 6PY 0.00112 0.02645 0.01843 -0.00137 -0.00410 122 6PZ -0.00106 -0.02178 -0.00935 -0.00142 0.00425 123 7D 0 -0.00044 0.00479 0.01696 -0.00080 0.00058 124 7D+1 -0.00028 0.00922 -0.02640 0.00012 -0.00141 125 7D-1 -0.00200 -0.02073 -0.01942 0.00066 -0.00008 126 7D+2 0.00178 0.01396 0.02996 0.00101 -0.00138 127 7D-2 -0.00082 -0.01262 0.00770 0.00153 0.00045 128 8D 0 -0.00019 0.00263 0.00553 -0.00007 -0.00005 129 8D+1 -0.00007 0.00140 -0.00950 0.00007 -0.00089 130 8D-1 -0.00063 -0.00841 -0.00805 0.00007 -0.00005 131 8D+2 0.00053 0.00492 0.01020 0.00043 -0.00032 132 8D-2 -0.00025 -0.00524 0.00197 0.00079 0.00022 133 7 Cu 1S -0.00101 -0.00312 -0.00259 0.00048 0.00074 134 2S -0.00279 0.08500 0.03214 0.00815 0.00655 135 3S -0.00104 -0.01351 -0.06092 0.01953 0.00434 136 4PX -0.00203 -0.02001 -0.01333 0.00071 -0.00047 137 4PY -0.00049 -0.00812 -0.00313 0.00086 -0.00013 138 4PZ -0.00079 -0.01340 -0.00748 0.00108 0.00007 139 5PX -0.00040 0.03335 -0.00515 0.00012 0.00322 140 5PY -0.00005 0.02156 0.00396 0.00065 0.00079 141 5PZ 0.00050 0.03885 0.01779 -0.00144 0.00279 142 6PX -0.00029 -0.00915 -0.01613 0.00889 -0.00073 143 6PY -0.00053 -0.00148 -0.00825 -0.00290 0.00505 144 6PZ -0.00059 0.00778 -0.00824 0.00238 -0.00191 145 7D 0 0.00128 0.01272 -0.01065 -0.00253 -0.00119 146 7D+1 0.00117 0.02046 0.08957 0.00784 0.00691 147 7D-1 0.00128 0.01449 0.07193 0.00677 0.00045 148 7D+2 -0.00098 -0.00571 0.01091 0.00161 0.00780 149 7D-2 0.00109 0.01481 0.07958 0.00961 0.00000 150 8D 0 0.00022 0.00456 -0.00358 0.00066 0.00009 151 8D+1 0.00054 0.00600 0.03065 0.00073 0.00167 152 8D-1 0.00051 0.00624 0.02440 0.00156 -0.00028 153 8D+2 -0.00019 -0.00162 0.00341 -0.00117 0.00213 154 8D-2 0.00062 0.00573 0.02752 0.00102 -0.00098 155 8 C 1S 0.00006 0.00678 -0.00788 -0.00035 0.00012 156 2S 0.00020 -0.01264 0.01501 0.00099 -0.00058 157 3S 0.00171 -0.02449 0.01563 0.00093 0.00060 158 4PX -0.00083 -0.03691 -0.00032 -0.00222 0.00447 159 4PY -0.00124 -0.03170 0.01501 0.00092 0.00271 160 4PZ -0.00131 -0.03214 -0.03110 -0.00055 0.00579 161 5PX -0.00011 -0.01943 -0.01034 0.00010 0.00406 162 5PY 0.00075 -0.01829 -0.00607 -0.00067 0.00081 163 5PZ -0.00069 -0.01787 -0.01721 -0.00040 0.00095 164 9 O 1S -0.00006 -0.00119 -0.00776 0.00007 -0.00010 165 2S 0.00010 0.00376 0.01503 -0.00022 0.00024 166 3S -0.00018 0.00080 0.01891 -0.00035 0.00061 167 4PX 0.00106 0.02780 0.01805 0.00279 -0.00479 168 4PY 0.00153 0.01800 -0.01174 -0.00099 -0.00232 169 4PZ 0.00133 0.01666 0.02960 0.00006 -0.00519 170 5PX 0.00053 0.02159 0.01183 0.00134 -0.00410 171 5PY 0.00044 0.01205 0.00105 -0.00039 -0.00167 172 5PZ 0.00091 0.01750 0.01796 0.00024 -0.00314 6 7 8 9 10 6 4PZ 0.99585 7 5PX 0.00062 0.01404 8 5PY 0.00363 0.00259 0.02424 9 5PZ 0.02151 0.00241 0.00880 0.01618 10 6PX 0.00022 -0.00048 0.00575 0.00255 0.00927 11 6PY 0.00534 0.00075 0.00052 0.00202 -0.00002 12 6PZ -0.00554 0.00048 0.00709 0.00155 0.00344 13 7D 0 0.00176 -0.00804 -0.02053 0.02268 -0.00111 14 7D+1 -0.00029 0.02630 0.00869 0.00872 0.01990 15 7D-1 -0.00078 0.00452 0.02569 0.03582 0.00225 16 7D+2 0.00098 0.01873 -0.03396 -0.00229 -0.00139 17 7D-2 0.00074 0.02968 -0.00690 0.00027 0.01162 18 8D 0 -0.00001 -0.00258 -0.00693 0.00715 -0.00052 19 8D+1 -0.00035 0.00839 0.00269 0.00261 0.00674 20 8D-1 -0.00100 0.00143 0.00826 0.01130 0.00089 21 8D+2 0.00050 0.00645 -0.01103 -0.00061 -0.00057 22 8D-2 0.00045 0.00956 -0.00273 0.00015 0.00397 23 2 Cu 1S 0.00015 0.00039 0.00107 0.00218 0.00027 24 2S 0.00790 0.00796 -0.01087 -0.01567 -0.00936 25 3S 0.03201 0.00713 0.01347 0.02328 -0.00598 26 4PX 0.00028 -0.00414 -0.00001 -0.00122 0.00495 27 4PY 0.00101 0.00167 -0.00289 -0.00162 0.00093 28 4PZ 0.00025 0.00021 0.00118 0.00542 0.00392 29 5PX -0.00095 0.00510 0.00081 -0.00063 0.00217 30 5PY -0.00147 -0.00407 0.00187 0.00291 0.00390 31 5PZ 0.00465 -0.00156 0.00733 0.00792 0.00310 32 6PX -0.00049 0.00586 0.00347 0.00078 -0.00672 33 6PY -0.00199 -0.00044 0.00875 -0.00020 0.00348 34 6PZ 0.01159 0.00154 0.01654 0.00725 0.00169 35 7D 0 0.00887 -0.00280 -0.02847 -0.03711 0.00812 36 7D+1 -0.00046 0.01463 0.00141 -0.00764 -0.00664 37 7D-1 0.00936 0.00293 -0.01139 -0.04898 -0.00952 38 7D+2 -0.00258 0.01169 -0.00301 0.01408 -0.00373 39 7D-2 -0.00004 0.01741 -0.00324 0.00064 -0.02506 40 8D 0 0.00030 -0.00101 -0.00926 -0.01222 0.00263 41 8D+1 0.00018 0.00450 0.00045 -0.00251 -0.00239 42 8D-1 0.00204 0.00084 -0.00394 -0.01624 -0.00295 43 8D+2 -0.00078 0.00410 -0.00097 0.00475 -0.00131 44 8D-2 -0.00002 0.00586 -0.00121 0.00030 -0.00849 45 3 Cu 1S -0.00080 -0.00032 -0.00054 -0.00026 -0.00024 46 2S 0.00029 -0.01195 -0.01262 -0.00980 -0.01383 47 3S -0.00677 -0.00781 -0.00932 -0.00395 -0.00803 48 4PX -0.00040 -0.00139 0.00032 -0.00066 -0.00414 49 4PY 0.00017 -0.00173 0.00093 -0.00264 0.00105 50 4PZ -0.00020 0.00027 -0.00059 -0.00182 0.00127 51 5PX -0.00083 0.00480 0.00312 -0.00207 0.00018 52 5PY -0.00238 0.00000 -0.00676 0.00053 -0.00278 53 5PZ -0.00182 -0.00377 0.00443 0.00250 0.00153 54 6PX 0.00028 -0.00112 -0.00167 -0.00197 0.00044 55 6PY 0.00156 0.00105 0.00339 0.00041 -0.00124 56 6PZ -0.00362 -0.00094 0.00111 -0.00228 0.00324 57 7D 0 0.00152 -0.00413 -0.00888 -0.00415 0.00848 58 7D+1 0.00061 0.01342 0.00778 0.01550 -0.00320 59 7D-1 0.00127 0.00458 0.00136 0.00452 0.01202 60 7D+2 -0.00003 -0.00894 -0.00591 -0.01328 -0.02126 61 7D-2 0.00157 0.00241 0.00644 0.00146 0.00056 62 8D 0 0.00041 -0.00153 -0.00290 -0.00118 0.00274 63 8D+1 -0.00028 0.00459 0.00292 0.00548 -0.00134 64 8D-1 0.00012 0.00182 0.00052 0.00156 0.00412 65 8D+2 -0.00002 -0.00288 -0.00226 -0.00464 -0.00726 66 8D-2 0.00018 0.00080 0.00229 0.00071 0.00038 67 4 Cu 1S 0.00013 -0.00113 -0.00065 -0.00010 0.00019 68 2S 0.00359 -0.00079 -0.03314 -0.00828 -0.01116 69 3S -0.00112 -0.00300 -0.00514 0.00292 0.00173 70 4PX -0.00008 -0.00277 -0.00147 0.00172 0.00592 71 4PY -0.00121 -0.00074 -0.00145 0.00095 0.00073 72 4PZ 0.00030 0.00335 0.00056 -0.00179 0.00422 73 5PX 0.00097 0.00555 -0.00122 -0.00190 -0.00237 74 5PY 0.00654 -0.00366 0.02326 0.00029 0.00852 75 5PZ -0.00107 -0.00447 -0.00299 -0.00016 -0.00614 76 6PX 0.00409 0.00113 -0.00271 0.00037 -0.00568 77 6PY -0.00070 0.00328 -0.01649 0.00012 -0.01392 78 6PZ 0.00393 0.00189 -0.00420 0.00061 -0.00402 79 7D 0 -0.00482 -0.01375 0.01548 0.02322 0.00321 80 7D+1 0.00109 0.00974 0.00277 0.00119 -0.01651 81 7D-1 -0.00765 0.00145 -0.03449 0.01267 -0.00787 82 7D+2 -0.00385 -0.00616 0.03601 0.01021 0.00305 83 7D-2 0.00092 0.02584 0.02850 -0.00219 -0.00093 84 8D 0 -0.00164 -0.00465 0.00603 0.00793 0.00176 85 8D+1 0.00034 0.00312 0.00115 0.00049 -0.00515 86 8D-1 -0.00253 0.00062 -0.01132 0.00382 -0.00245 87 8D+2 -0.00106 -0.00223 0.01322 0.00377 0.00185 88 8D-2 0.00011 0.00844 0.00849 -0.00079 -0.00098 89 5 Cu 1S -0.00100 0.00017 -0.00054 -0.00016 0.00046 90 2S 0.00174 0.02093 -0.00918 -0.01073 -0.00527 91 3S -0.00406 0.00592 -0.00603 -0.00989 0.00418 92 4PX 0.00041 0.00014 0.00122 0.00006 0.00151 93 4PY -0.00040 -0.00025 0.00082 -0.00153 0.00407 94 4PZ -0.00006 0.00081 -0.00157 -0.00079 0.00277 95 5PX 0.00021 0.00150 -0.00283 0.00193 -0.00294 96 5PY -0.00179 0.00117 -0.00159 -0.00154 -0.00106 97 5PZ -0.00069 -0.00029 -0.00504 0.00095 -0.00254 98 6PX -0.00019 0.00064 -0.00007 0.00014 0.00062 99 6PY -0.00082 -0.00369 -0.00034 -0.00185 0.00324 100 6PZ -0.00400 -0.00122 -0.00373 -0.00295 -0.00029 101 7D 0 0.00081 -0.00499 -0.00551 -0.00578 0.02218 102 7D+1 -0.00146 0.00183 -0.00236 -0.00540 -0.00455 103 7D-1 0.00087 -0.00674 0.01341 0.01445 -0.00560 104 7D+2 -0.00122 -0.00097 -0.01004 -0.00310 -0.00495 105 7D-2 0.00014 0.00022 0.00173 0.00336 -0.02067 106 8D 0 0.00051 -0.00191 -0.00222 -0.00201 0.00718 107 8D+1 -0.00030 0.00041 -0.00069 -0.00199 -0.00144 108 8D-1 0.00005 -0.00196 0.00473 0.00485 -0.00185 109 8D+2 -0.00018 -0.00043 -0.00325 -0.00120 -0.00154 110 8D-2 0.00025 -0.00030 0.00069 0.00121 -0.00667 111 6 Cu 1S -0.00062 0.00002 0.00139 0.00024 0.00138 112 2S 0.00122 -0.00022 0.02287 -0.00206 0.00432 113 3S -0.00080 0.00321 0.02502 0.00431 -0.00307 114 4PX -0.00014 -0.00315 0.00007 -0.00061 0.00014 115 4PY -0.00061 0.00062 0.00370 0.00108 0.00206 116 4PZ 0.00028 0.00084 -0.00300 -0.00264 0.00061 117 5PX -0.00017 0.00990 -0.00286 -0.00036 -0.00545 118 5PY -0.00344 -0.00025 -0.01483 -0.00342 -0.01262 119 5PZ 0.00081 -0.00376 0.01004 0.00581 0.00433 120 6PX -0.00175 -0.00395 -0.00533 -0.00235 -0.00125 121 6PY 0.00041 0.00068 0.01053 -0.00045 0.00496 122 6PZ -0.00118 -0.00011 -0.01276 -0.00042 -0.00755 123 7D 0 0.00146 0.00084 -0.00498 -0.00945 0.00551 124 7D+1 0.00141 -0.00034 0.01287 0.00309 0.00309 125 7D-1 0.00016 -0.00031 0.00890 0.00694 0.00650 126 7D+2 -0.00058 -0.00596 0.00127 -0.00145 0.00272 127 7D-2 -0.00026 -0.00540 -0.00478 0.00094 -0.00720 128 8D 0 0.00099 0.00019 -0.00107 -0.00317 0.00207 129 8D+1 0.00037 0.00021 0.00407 0.00136 0.00092 130 8D-1 -0.00032 -0.00022 0.00215 0.00257 0.00178 131 8D+2 0.00003 -0.00206 -0.00029 -0.00065 0.00088 132 8D-2 -0.00029 -0.00176 -0.00162 0.00033 -0.00234 133 7 Cu 1S 0.00041 0.00084 0.00012 0.00089 0.00014 134 2S 0.00598 -0.01859 -0.00638 -0.00761 0.00208 135 3S 0.00922 0.01218 0.00959 0.00749 0.01038 136 4PX -0.00029 0.00344 0.00132 0.00176 -0.00386 137 4PY 0.00019 -0.00061 -0.00213 -0.00008 -0.00641 138 4PZ 0.00025 -0.00072 -0.00014 -0.00228 -0.00682 139 5PX 0.00256 0.00618 0.00178 0.00182 0.00363 140 5PY 0.00151 0.00400 0.00124 0.00168 0.00231 141 5PZ -0.00110 0.00339 0.00393 0.00184 0.00234 142 6PX -0.00062 0.00603 0.00667 0.00430 0.00403 143 6PY -0.00218 0.00059 0.00514 0.00433 0.00457 144 6PZ 0.00204 -0.00081 0.00820 0.00579 0.00458 145 7D 0 -0.00761 0.00882 0.00233 0.02969 0.00916 146 7D+1 -0.00170 -0.03396 -0.02860 -0.01233 -0.00043 147 7D-1 -0.00199 -0.03059 -0.00886 0.00326 -0.00132 148 7D+2 0.00378 -0.00705 -0.02753 -0.00478 -0.01093 149 7D-2 0.00685 -0.03369 -0.01265 -0.02734 -0.00828 150 8D 0 -0.00213 0.00288 0.00060 0.00993 0.00288 151 8D+1 -0.00123 -0.01133 -0.00991 -0.00451 -0.00020 152 8D-1 -0.00108 -0.01014 -0.00272 0.00108 -0.00046 153 8D+2 0.00065 -0.00263 -0.00944 -0.00166 -0.00383 154 8D-2 0.00160 -0.01117 -0.00420 -0.00916 -0.00255 155 8 C 1S 0.00071 0.00068 0.00088 -0.00171 0.00189 156 2S -0.00158 -0.00028 -0.00305 0.00354 -0.00639 157 3S -0.00185 -0.00633 -0.00076 0.00574 0.00027 158 4PX -0.00108 0.00481 -0.02757 -0.00331 -0.01176 159 4PY -0.00225 -0.00357 -0.01569 0.00180 0.00224 160 4PZ -0.00056 0.00182 -0.03026 -0.00468 -0.01901 161 5PX 0.00107 0.00057 -0.01007 -0.00004 -0.00576 162 5PY -0.00154 -0.00179 -0.00329 0.00236 -0.00278 163 5PZ 0.00227 0.00005 -0.01359 -0.00264 -0.00766 164 9 O 1S -0.00010 0.00037 0.00147 0.00079 -0.00397 165 2S 0.00052 -0.00061 -0.00291 -0.00192 0.00756 166 3S -0.00076 -0.00068 -0.00260 -0.00124 0.01127 167 4PX 0.00045 -0.00541 0.02577 0.00348 0.01146 168 4PY 0.00110 0.00612 0.01361 0.00146 -0.00860 169 4PZ 0.00002 0.00026 0.02768 0.00533 0.02538 170 5PX 0.00005 -0.00320 0.01673 0.00181 0.00794 171 5PY 0.00031 0.00265 0.00797 0.00049 -0.00003 172 5PZ -0.00025 0.00045 0.01882 0.00322 0.01337 11 12 13 14 15 11 6PY 0.00868 12 6PZ -0.00010 0.00958 13 7D 0 -0.00963 0.00915 0.74172 14 7D+1 0.00734 0.01512 0.00043 0.75487 15 7D-1 0.03641 0.02257 -0.00209 -0.00163 0.75147 16 7D+2 -0.02183 -0.01240 -0.00483 -0.00375 0.00263 17 7D-2 0.00717 0.00253 0.00046 -0.00357 -0.00252 18 8D 0 -0.00329 0.00303 0.24600 0.00069 -0.00056 19 8D+1 0.00263 0.00521 0.00039 0.24981 -0.00014 20 8D-1 0.01256 0.00788 -0.00078 0.00009 0.24944 21 8D+2 -0.00756 -0.00440 -0.00081 -0.00044 0.00021 22 8D-2 0.00265 0.00091 -0.00024 -0.00040 -0.00032 23 2 Cu 1S 0.00142 0.00046 0.00294 -0.00111 -0.00021 24 2S -0.00124 -0.00317 0.03746 -0.00404 0.00639 25 3S 0.01684 0.00829 0.10140 -0.02257 0.07136 26 4PX -0.00093 -0.00115 0.00027 0.00589 0.00066 27 4PY 0.00378 -0.00589 -0.01160 0.00092 0.00148 28 4PZ 0.00422 -0.00626 -0.01015 0.00069 -0.01017 29 5PX -0.00088 -0.00026 -0.00911 -0.03292 0.00532 30 5PY -0.00274 0.00313 0.05019 -0.00372 -0.01416 31 5PZ 0.00513 0.00479 0.06028 -0.01660 0.03833 32 6PX 0.00333 -0.00051 -0.02622 -0.03079 0.03653 33 6PY -0.01003 0.00788 -0.01722 0.01637 -0.04246 34 6PZ -0.00820 0.01051 -0.03044 -0.01096 -0.01693 35 7D 0 0.01856 -0.00788 -0.00445 0.00122 -0.02022 36 7D+1 -0.01195 0.00013 0.00045 0.02168 0.00283 37 7D-1 -0.01517 -0.00091 -0.02076 -0.00056 0.00871 38 7D+2 0.01378 -0.00575 0.00714 -0.00046 -0.00655 39 7D-2 0.00563 -0.00493 0.00035 0.01218 -0.00049 40 8D 0 0.00637 -0.00230 0.00009 0.00010 -0.00287 41 8D+1 -0.00403 -0.00018 -0.00032 0.00293 0.00086 42 8D-1 -0.00522 -0.00009 -0.00347 -0.00034 0.00120 43 8D+2 0.00463 -0.00204 0.00073 -0.00031 -0.00049 44 8D-2 0.00207 -0.00178 0.00019 0.00241 0.00007 45 3 Cu 1S -0.00004 -0.00052 -0.00086 -0.00175 -0.00033 46 2S -0.01038 -0.01262 -0.00457 -0.01400 -0.00645 47 3S -0.00826 -0.01413 -0.04425 -0.09431 0.01821 48 4PX -0.00163 0.00197 0.00031 -0.00147 0.00057 49 4PY -0.00306 -0.00126 -0.00193 -0.00072 -0.00049 50 4PZ -0.00057 -0.00331 -0.00093 -0.00011 -0.00083 51 5PX -0.00199 -0.00114 -0.00367 -0.01040 0.00318 52 5PY 0.00040 -0.00163 0.00305 -0.00893 -0.00214 53 5PZ -0.00331 -0.00052 -0.01008 -0.01837 0.00367 54 6PX -0.00124 0.00127 -0.01244 0.00469 0.00052 55 6PY 0.00175 0.00063 -0.00366 -0.01524 0.01870 56 6PZ 0.00207 0.00077 0.00649 -0.01319 0.00882 57 7D 0 0.00804 -0.02229 -0.00046 -0.00123 -0.00440 58 7D+1 -0.00595 0.00694 -0.00309 -0.00394 -0.00421 59 7D-1 0.00350 0.00466 -0.00401 -0.00457 0.00021 60 7D+2 0.01382 -0.01362 -0.00189 -0.00190 -0.00103 61 7D-2 -0.00345 0.00490 -0.00834 -0.00152 0.00059 62 8D 0 0.00248 -0.00768 -0.00080 -0.00090 -0.00169 63 8D+1 -0.00219 0.00192 -0.00190 -0.00306 -0.00196 64 8D-1 0.00125 0.00172 -0.00191 -0.00271 0.00003 65 8D+2 0.00453 -0.00460 0.00014 -0.00109 -0.00031 66 8D-2 -0.00110 0.00157 -0.00289 -0.00155 0.00017 67 4 Cu 1S 0.00040 0.00079 -0.00089 -0.00031 -0.00078 68 2S 0.00879 -0.01699 -0.02344 -0.00361 0.00330 69 3S 0.01676 -0.00240 -0.05401 -0.02069 0.06148 70 4PX 0.00124 -0.00240 -0.00047 -0.00029 0.00136 71 4PY -0.00166 0.00147 0.01029 0.00139 -0.00425 72 4PZ -0.00354 0.00528 0.00315 -0.00049 0.00755 73 5PX -0.00097 -0.00347 -0.00576 0.01117 0.00276 74 5PY 0.00410 0.01214 -0.06073 0.00465 0.01289 75 5PZ -0.00125 -0.00213 -0.00374 0.00876 -0.04171 76 6PX 0.00002 -0.00201 -0.01469 -0.00303 0.00169 77 6PY 0.00592 -0.01561 0.01629 0.01267 -0.00195 78 6PZ 0.00290 -0.00585 0.01740 0.01903 -0.00642 79 7D 0 0.00499 -0.01657 -0.00338 -0.00189 0.00925 80 7D+1 0.00358 0.00296 -0.00278 -0.00658 -0.00564 81 7D-1 -0.01076 -0.01257 0.01418 -0.00538 0.02534 82 7D+2 -0.00046 0.00429 0.00433 -0.00140 0.00587 83 7D-2 -0.00387 -0.00560 -0.01039 0.00675 0.00437 84 8D 0 0.00132 -0.00483 -0.00039 0.00024 0.00132 85 8D+1 0.00135 0.00131 -0.00083 -0.00091 -0.00070 86 8D-1 -0.00379 -0.00429 0.00416 -0.00045 0.00366 87 8D+2 -0.00044 0.00209 0.00075 -0.00062 0.00064 88 8D-2 -0.00122 -0.00250 -0.00230 0.00142 0.00155 89 5 Cu 1S -0.00066 0.00036 0.00028 0.00149 -0.00266 90 2S -0.00636 -0.00837 -0.01064 0.01008 -0.01236 91 3S -0.01026 -0.00271 0.02473 0.05400 -0.07279 92 4PX 0.00164 -0.00237 -0.00067 -0.00026 0.00041 93 4PY -0.00441 0.00095 -0.00045 0.00156 -0.00058 94 4PZ -0.00007 -0.00433 -0.00077 0.00030 -0.00177 95 5PX 0.00390 -0.00162 -0.00901 -0.00181 0.00765 96 5PY -0.00165 -0.00107 0.00950 0.00581 -0.00914 97 5PZ -0.00031 -0.00302 0.00250 0.00480 -0.01045 98 6PX -0.00055 0.00063 0.00925 0.00224 0.00006 99 6PY -0.00306 0.00229 -0.00328 0.00735 -0.01100 100 6PZ 0.00319 -0.00127 0.01960 0.00354 0.00968 101 7D 0 0.01141 -0.01739 0.00242 -0.00117 -0.00094 102 7D+1 0.00439 -0.00097 0.00216 -0.00010 0.00598 103 7D-1 0.00417 -0.00513 0.00090 0.00171 -0.00425 104 7D+2 -0.00563 -0.00555 0.00551 -0.00417 -0.00080 105 7D-2 -0.00255 -0.00253 0.00135 -0.00246 0.00437 106 8D 0 0.00388 -0.00594 0.00064 -0.00031 -0.00081 107 8D+1 0.00158 -0.00013 0.00088 -0.00072 0.00329 108 8D-1 0.00125 -0.00183 0.00014 0.00122 -0.00273 109 8D+2 -0.00212 -0.00168 0.00173 -0.00214 -0.00003 110 8D-2 -0.00072 -0.00068 -0.00015 -0.00088 0.00208 111 6 Cu 1S -0.00027 0.00136 -0.00084 -0.00022 -0.00132 112 2S -0.01550 0.00367 -0.01258 -0.00159 -0.00907 113 3S -0.01944 0.00864 -0.02435 0.00491 -0.05478 114 4PX -0.00243 0.00160 0.00033 -0.00216 -0.00027 115 4PY -0.00072 0.00042 0.00074 0.00050 -0.00143 116 4PZ -0.00088 -0.00315 -0.00172 0.00022 -0.00190 117 5PX -0.00091 -0.00401 -0.00473 0.00856 -0.00082 118 5PY -0.00570 -0.00884 0.00600 -0.00863 -0.01906 119 5PZ -0.00036 0.00107 -0.00877 0.00143 0.00408 120 6PX -0.00131 -0.00164 0.00571 0.01685 -0.01861 121 6PY -0.00214 0.00768 -0.00811 -0.00511 -0.00308 122 6PZ -0.00231 -0.00753 -0.00063 0.01228 -0.01377 123 7D 0 0.00005 0.00618 -0.00246 0.00215 0.00128 124 7D+1 0.00864 -0.00624 -0.00431 0.00012 -0.00239 125 7D-1 0.00117 -0.00558 0.00536 -0.00047 -0.00680 126 7D+2 -0.00684 0.00380 0.00402 0.00288 0.00224 127 7D-2 -0.00558 0.01174 0.00135 0.00024 -0.00380 128 8D 0 0.00017 0.00237 -0.00086 0.00085 0.00163 129 8D+1 0.00258 -0.00227 -0.00120 0.00042 -0.00115 130 8D-1 0.00026 -0.00210 0.00218 -0.00088 -0.00437 131 8D+2 -0.00221 0.00119 0.00167 0.00185 0.00155 132 8D-2 -0.00184 0.00382 0.00058 0.00035 -0.00213 133 7 Cu 1S 0.00088 0.00006 -0.00182 0.00046 -0.00065 134 2S 0.00127 -0.00058 -0.01723 0.01235 0.00743 135 3S 0.01244 0.00643 -0.04295 0.11367 0.05566 136 4PX 0.00072 0.00182 0.00109 -0.00968 -0.00617 137 4PY 0.00519 0.00056 0.00017 -0.00738 0.00013 138 4PZ -0.00095 0.00382 0.00801 0.00038 0.00034 139 5PX 0.00415 0.00388 -0.01447 0.04465 0.02353 140 5PY -0.00120 0.00232 -0.01240 0.02519 -0.00019 141 5PZ -0.00047 0.00352 -0.03246 -0.01895 0.00011 142 6PX 0.00048 -0.00138 -0.00284 -0.00945 0.00666 143 6PY -0.00207 0.00075 -0.00075 -0.00709 0.00033 144 6PZ 0.00004 -0.00229 -0.00260 -0.04230 0.00656 145 7D 0 -0.00034 -0.02050 0.00583 0.01559 0.01073 146 7D+1 -0.01436 0.00273 0.02109 0.00359 0.00427 147 7D-1 -0.01120 -0.01573 0.01237 0.00251 -0.00026 148 7D+2 0.01431 0.00643 -0.00348 -0.00318 -0.01529 149 7D-2 -0.00090 -0.00515 -0.00883 -0.01474 0.00152 150 8D 0 -0.00018 -0.00716 0.00125 0.00171 0.00194 151 8D+1 -0.00489 0.00067 0.00494 -0.00033 0.00055 152 8D-1 -0.00351 -0.00529 0.00262 -0.00021 0.00031 153 8D+2 0.00520 0.00213 -0.00048 -0.00100 -0.00259 154 8D-2 -0.00062 -0.00158 -0.00199 -0.00262 0.00041 155 8 C 1S -0.00109 0.00493 -0.00356 -0.00001 0.00010 156 2S 0.00375 -0.01178 0.00827 -0.00017 0.00108 157 3S 0.00125 -0.00622 0.01115 0.00191 -0.00302 158 4PX -0.00362 -0.00744 0.00738 0.00273 0.00016 159 4PY -0.00637 -0.00857 0.01144 -0.00158 0.00075 160 4PZ 0.00751 -0.01702 0.00193 -0.00255 0.00228 161 5PX 0.00138 -0.00465 -0.01083 0.00428 0.00263 162 5PY 0.00093 -0.00491 -0.00398 0.00311 -0.00181 163 5PZ 0.00246 -0.00752 -0.00708 0.00302 0.01495 164 9 O 1S 0.00346 -0.00250 0.00052 -0.00002 -0.00012 165 2S -0.00671 0.00507 -0.00107 -0.00007 0.00111 166 3S -0.01057 0.00674 -0.00290 0.00077 -0.00303 167 4PX -0.01085 0.02331 -0.00472 -0.00402 0.00096 168 4PY 0.01106 -0.00545 -0.00555 0.00158 0.00108 169 4PZ -0.01362 0.01609 -0.00088 0.00228 -0.00178 170 5PX -0.00554 0.01294 -0.00013 -0.00278 -0.00050 171 5PY 0.00198 0.00054 -0.00314 0.00004 -0.00075 172 5PZ -0.00571 0.00992 0.00075 0.00079 -0.00407 16 17 18 19 20 16 7D+2 0.74295 17 7D-2 -0.00544 0.75000 18 8D 0 -0.00080 -0.00054 0.08164 19 8D+1 -0.00080 -0.00052 0.00032 0.08277 20 8D-1 -0.00002 -0.00007 -0.00023 0.00019 0.08295 21 8D+2 0.24742 -0.00205 0.00002 -0.00002 -0.00028 22 8D-2 -0.00182 0.24924 -0.00032 0.00010 0.00018 23 2 Cu 1S 0.00062 -0.00004 0.00103 -0.00045 -0.00010 24 2S 0.00407 0.00542 0.01264 -0.00127 0.00272 25 3S -0.01922 0.01491 0.03404 -0.00788 0.02366 26 4PX -0.00063 0.00136 0.00028 0.00280 0.00023 27 4PY -0.00209 0.00076 -0.00343 0.00022 0.00171 28 4PZ 0.00266 0.00086 -0.00189 0.00020 -0.00281 29 5PX 0.01590 -0.00379 -0.00322 -0.01093 0.00202 30 5PY 0.00213 -0.00856 0.01653 -0.00084 -0.00451 31 5PZ -0.00395 0.00180 0.01991 -0.00510 0.01335 32 6PX 0.05743 0.03019 -0.00880 -0.01047 0.01239 33 6PY -0.03029 -0.00937 -0.00586 0.00538 -0.01441 34 6PZ 0.00019 0.01039 -0.01018 -0.00405 -0.00608 35 7D 0 0.01151 0.00136 -0.00196 0.00104 -0.00289 36 7D+1 0.00424 0.01531 0.00035 0.00317 0.00161 37 7D-1 -0.00998 -0.00133 -0.00387 -0.00009 0.00172 38 7D+2 -0.00352 0.00106 0.00071 -0.00121 -0.00018 39 7D-2 0.00591 -0.00156 0.00004 0.00126 -0.00018 40 8D 0 0.00301 0.00045 -0.00012 0.00025 0.00034 41 8D+1 0.00221 0.00327 -0.00004 -0.00035 0.00048 42 8D-1 -0.00248 -0.00091 -0.00015 -0.00006 0.00004 43 8D+2 -0.00061 0.00013 -0.00029 -0.00047 0.00047 44 8D-2 0.00206 -0.00004 0.00002 -0.00013 0.00003 45 3 Cu 1S 0.00005 -0.00009 -0.00023 -0.00045 -0.00006 46 2S -0.00556 -0.01178 -0.00142 -0.00588 -0.00356 47 3S 0.03426 0.01276 -0.01497 -0.03272 0.00537 48 4PX -0.00040 -0.00168 0.00041 -0.00017 0.00025 49 4PY -0.00186 -0.00023 -0.00044 -0.00007 -0.00006 50 4PZ 0.00007 0.00090 0.00001 0.00055 -0.00014 51 5PX 0.00765 0.00383 -0.00126 -0.00389 0.00118 52 5PY 0.00228 0.00090 0.00096 -0.00290 -0.00080 53 5PZ 0.01262 0.00690 -0.00359 -0.00652 0.00119 54 6PX 0.00868 0.01238 -0.00409 0.00175 0.00030 55 6PY 0.01264 0.01273 -0.00117 -0.00505 0.00632 56 6PZ -0.00960 0.00339 0.00210 -0.00428 0.00341 57 7D 0 -0.00130 0.00082 -0.00081 -0.00062 -0.00191 58 7D+1 0.00216 -0.00315 -0.00180 -0.00293 -0.00230 59 7D-1 -0.00716 -0.00015 -0.00229 -0.00255 -0.00002 60 7D+2 -0.00135 -0.00319 0.00009 -0.00064 -0.00002 61 7D-2 -0.00287 -0.00036 -0.00280 -0.00158 0.00013 62 8D 0 0.00013 0.00030 -0.00049 -0.00040 -0.00075 63 8D+1 0.00076 -0.00166 -0.00089 -0.00160 -0.00101 64 8D-1 -0.00261 0.00017 -0.00095 -0.00123 -0.00002 65 8D+2 -0.00022 -0.00099 0.00029 -0.00039 0.00000 66 8D-2 -0.00108 0.00007 -0.00098 -0.00086 0.00003 67 4 Cu 1S -0.00124 0.00027 -0.00057 -0.00005 -0.00016 68 2S -0.03311 -0.01646 -0.00783 -0.00061 0.00147 69 3S -0.11872 -0.03134 -0.01883 -0.00682 0.02078 70 4PX -0.00472 0.00708 0.00000 -0.00005 0.00028 71 4PY 0.01732 0.00616 0.00205 0.00040 -0.00090 72 4PZ 0.00449 0.00216 0.00079 -0.00054 0.00344 73 5PX 0.03378 -0.03658 -0.00177 0.00360 0.00076 74 5PY -0.07833 -0.05734 -0.02083 0.00175 0.00558 75 5PZ -0.01754 -0.00558 -0.00108 0.00285 -0.01402 76 6PX 0.00820 -0.00993 -0.00488 -0.00113 0.00045 77 6PY 0.02245 -0.00097 0.00556 0.00416 -0.00133 78 6PZ 0.01822 0.00809 0.00597 0.00655 -0.00229 79 7D 0 -0.00070 -0.00081 -0.00107 -0.00017 0.00016 80 7D+1 0.00087 0.00585 -0.00098 -0.00084 -0.00139 81 7D-1 0.00587 0.00449 0.00419 -0.00045 0.00447 82 7D+2 -0.00883 -0.01165 0.00024 -0.00074 0.00068 83 7D-2 -0.01370 0.02424 -0.00339 0.00177 0.00155 84 8D 0 -0.00036 -0.00077 -0.00013 0.00025 -0.00051 85 8D+1 -0.00021 0.00067 -0.00029 0.00016 -0.00005 86 8D-1 0.00163 0.00192 0.00122 0.00028 -0.00007 87 8D+2 -0.00261 -0.00236 -0.00017 -0.00029 -0.00021 88 8D-2 -0.00044 0.00460 -0.00073 0.00031 0.00052 89 5 Cu 1S -0.00001 0.00149 0.00013 0.00047 -0.00081 90 2S 0.01150 0.01355 -0.00319 0.00305 -0.00474 91 3S -0.01819 0.02739 0.00858 0.01821 -0.02450 92 4PX -0.00040 0.00002 -0.00018 -0.00010 -0.00018 93 4PY 0.00052 0.00025 0.00024 0.00041 -0.00006 94 4PZ -0.00031 0.00137 -0.00044 0.00013 -0.00043 95 5PX 0.00799 0.00070 -0.00320 -0.00077 0.00277 96 5PY -0.00156 0.00176 0.00321 0.00208 -0.00310 97 5PZ -0.00411 0.00142 0.00084 0.00149 -0.00366 98 6PX -0.01303 -0.01038 0.00315 0.00077 -0.00008 99 6PY -0.02383 -0.01290 -0.00113 0.00252 -0.00353 100 6PZ 0.00537 0.00905 0.00661 0.00146 0.00359 101 7D 0 -0.00013 0.00500 0.00046 -0.00016 -0.00046 102 7D+1 -0.00119 -0.00023 0.00085 -0.00033 0.00316 103 7D-1 0.00444 0.00320 -0.00032 0.00134 -0.00284 104 7D+2 0.00171 -0.00147 0.00163 -0.00188 0.00008 105 7D-2 -0.00329 0.00061 -0.00006 -0.00068 0.00212 106 8D 0 -0.00047 0.00200 0.00009 -0.00003 -0.00031 107 8D+1 -0.00046 0.00014 0.00033 -0.00033 0.00152 108 8D-1 0.00218 0.00214 -0.00016 0.00063 -0.00139 109 8D+2 0.00060 -0.00089 0.00052 -0.00086 0.00009 110 8D-2 -0.00146 0.00001 -0.00023 -0.00024 0.00095 111 6 Cu 1S 0.00031 -0.00112 -0.00033 -0.00008 -0.00031 112 2S -0.00781 -0.00570 -0.00393 -0.00125 -0.00404 113 3S 0.01660 -0.06817 -0.00820 0.00135 -0.01913 114 4PX -0.00252 -0.00225 0.00009 -0.00086 0.00020 115 4PY 0.00105 -0.00128 0.00055 0.00023 -0.00013 116 4PZ 0.00039 0.00069 -0.00079 -0.00012 -0.00053 117 5PX 0.01552 0.00348 -0.00143 0.00265 -0.00059 118 5PY 0.00371 -0.00288 0.00209 -0.00305 -0.00729 119 5PZ 0.00333 -0.01345 -0.00308 0.00068 0.00132 120 6PX -0.01673 -0.01574 0.00190 0.00571 -0.00617 121 6PY 0.00100 0.00205 -0.00278 -0.00158 -0.00059 122 6PZ 0.01827 -0.02063 -0.00006 0.00393 -0.00511 123 7D 0 0.00042 -0.00011 -0.00099 0.00115 0.00119 124 7D+1 -0.00199 0.00210 -0.00105 0.00028 -0.00126 125 7D-1 0.00521 -0.00617 0.00165 -0.00059 -0.00355 126 7D+2 -0.00231 0.00033 0.00142 0.00149 0.00154 127 7D-2 0.00276 -0.00128 0.00022 0.00014 -0.00201 128 8D 0 -0.00010 -0.00008 -0.00034 0.00044 0.00082 129 8D+1 -0.00033 0.00082 -0.00027 0.00019 -0.00059 130 8D-1 0.00332 -0.00225 0.00065 -0.00041 -0.00190 131 8D+2 -0.00036 0.00136 0.00059 0.00083 0.00078 132 8D-2 0.00136 -0.00048 0.00013 0.00014 -0.00098 133 7 Cu 1S 0.00202 0.00075 -0.00077 0.00032 -0.00013 134 2S 0.02735 0.01865 -0.00621 0.00494 0.00332 135 3S 0.07125 0.04508 -0.01445 0.03868 0.01890 136 4PX -0.00210 -0.01059 -0.00034 -0.00209 -0.00136 137 4PY -0.01079 -0.00122 -0.00047 -0.00153 0.00081 138 4PZ -0.00553 -0.00788 0.00262 0.00136 0.00063 139 5PX 0.02726 0.04147 -0.00509 0.01517 0.00844 140 5PY 0.03677 -0.00424 -0.00417 0.00852 0.00006 141 5PZ 0.03225 0.03573 -0.01082 -0.00616 0.00048 142 6PX 0.00914 -0.00359 -0.00109 -0.00349 0.00197 143 6PY 0.00687 -0.01552 -0.00050 -0.00260 -0.00007 144 6PZ -0.00912 -0.01302 -0.00122 -0.01459 0.00204 145 7D 0 -0.00287 -0.00252 0.00046 0.00156 0.00201 146 7D+1 0.00071 -0.01136 0.00557 0.00011 0.00167 147 7D-1 -0.01190 0.00038 0.00263 -0.00031 0.00011 148 7D+2 0.01360 -0.01487 -0.00045 -0.00154 -0.00304 149 7D-2 -0.01773 -0.00195 -0.00124 -0.00270 0.00049 150 8D 0 -0.00159 0.00037 -0.00009 -0.00064 0.00011 151 8D+1 0.00017 -0.00132 0.00117 -0.00046 0.00025 152 8D-1 -0.00176 -0.00007 0.00038 -0.00044 0.00020 153 8D+2 0.00204 -0.00108 0.00007 -0.00046 -0.00016 154 8D-2 -0.00419 -0.00225 -0.00008 -0.00013 0.00013 155 8 C 1S -0.00280 0.00096 -0.00158 0.00008 0.00030 156 2S 0.00595 0.00158 0.00349 -0.00026 -0.00024 157 3S 0.00725 -0.02307 0.00452 0.00044 -0.00145 158 4PX 0.01534 0.00938 0.00293 0.00085 -0.00065 159 4PY 0.00867 0.00205 0.00432 -0.00040 -0.00058 160 4PZ 0.00329 0.00706 0.00074 -0.00098 0.00035 161 5PX -0.00617 -0.00260 -0.00348 0.00138 0.00061 162 5PY 0.00035 -0.01526 -0.00116 0.00102 -0.00105 163 5PZ 0.00477 -0.00824 -0.00229 0.00094 0.00476 164 9 O 1S 0.00046 -0.00030 0.00019 -0.00006 -0.00004 165 2S -0.00082 0.00090 -0.00040 0.00009 0.00042 166 3S -0.00300 0.00183 -0.00109 0.00052 -0.00114 167 4PX -0.01308 -0.00599 -0.00169 -0.00132 0.00064 168 4PY -0.00362 0.00020 -0.00181 0.00019 0.00050 169 4PZ -0.00002 -0.00565 -0.00031 0.00074 -0.00061 170 5PX -0.00526 -0.00448 -0.00017 -0.00088 0.00012 171 5PY -0.00358 0.00199 -0.00109 -0.00007 -0.00013 172 5PZ -0.00035 -0.00151 0.00021 0.00026 -0.00118 21 22 23 24 25 21 8D+2 0.08249 22 8D-2 -0.00073 0.08292 23 2 Cu 1S 0.00028 -0.00004 1.00404 24 2S 0.00098 0.00121 0.00538 0.14349 25 3S -0.00628 0.00493 0.01757 0.00878 0.27453 26 4PX -0.00040 0.00060 0.00091 0.00252 -0.02658 27 4PY -0.00107 0.00022 0.00299 0.01689 -0.03314 28 4PZ 0.00090 0.00017 -0.00186 -0.00879 0.03169 29 5PX 0.00551 -0.00114 -0.00189 -0.00064 -0.02369 30 5PY 0.00060 -0.00288 -0.00216 -0.02133 -0.04567 31 5PZ -0.00164 0.00086 0.00213 0.00928 0.03448 32 6PX 0.01896 0.01014 -0.00100 0.01890 0.00776 33 6PY -0.01012 -0.00337 -0.00362 0.01071 -0.03248 34 6PZ 0.00018 0.00344 0.00212 -0.01783 0.00704 35 7D 0 0.00267 0.00087 0.00012 0.00012 0.00424 36 7D+1 0.00206 0.00378 0.00050 -0.00525 -0.04075 37 7D-1 -0.00286 -0.00026 0.00042 -0.00807 -0.08885 38 7D+2 -0.00058 -0.00023 0.00003 -0.00279 -0.04018 39 7D-2 0.00188 -0.00034 -0.00013 0.00613 0.07113 40 8D 0 0.00062 0.00030 0.00022 -0.00010 0.00221 41 8D+1 0.00097 0.00065 0.00031 -0.00251 -0.01319 42 8D-1 -0.00067 -0.00025 0.00009 -0.00349 -0.03002 43 8D+2 0.00002 -0.00015 0.00000 -0.00113 -0.01336 44 8D-2 0.00065 0.00006 0.00028 0.00237 0.02524 45 3 Cu 1S 0.00005 0.00002 -0.00094 -0.00300 -0.00284 46 2S -0.00138 -0.00499 -0.00333 0.05086 -0.04933 47 3S 0.01197 0.00424 -0.00598 0.01763 -0.08183 48 4PX -0.00025 -0.00043 -0.00025 -0.00941 -0.03079 49 4PY -0.00040 0.00001 0.00028 0.00200 -0.00972 50 4PZ 0.00007 0.00021 -0.00041 -0.00500 -0.00728 51 5PX 0.00274 0.00097 -0.00204 0.02002 -0.02120 52 5PY 0.00063 0.00030 -0.00039 -0.00303 -0.00331 53 5PZ 0.00423 0.00241 -0.00139 0.00231 -0.01839 54 6PX 0.00277 0.00442 -0.00077 -0.00101 -0.01557 55 6PY 0.00411 0.00428 0.00077 0.00364 0.01050 56 6PZ -0.00343 0.00135 -0.00104 0.00885 -0.00598 57 7D 0 -0.00011 0.00034 -0.00145 -0.01051 -0.03314 58 7D+1 0.00064 -0.00174 -0.00014 0.01092 0.06733 59 7D-1 -0.00271 0.00001 0.00046 0.00641 -0.00632 60 7D+2 -0.00004 -0.00088 0.00172 0.02226 0.09493 61 7D-2 -0.00079 -0.00016 0.00224 0.02736 0.04461 62 8D 0 0.00017 0.00011 -0.00053 -0.00402 -0.01126 63 8D+1 0.00026 -0.00084 -0.00014 0.00420 0.02221 64 8D-1 -0.00100 0.00009 0.00018 0.00226 -0.00216 65 8D+2 0.00007 -0.00027 0.00063 0.00765 0.03187 66 8D-2 -0.00029 0.00001 0.00080 0.00865 0.01505 67 4 Cu 1S -0.00094 0.00017 -0.00152 -0.00271 0.00330 68 2S -0.01137 -0.00447 -0.00417 0.05076 -0.02857 69 3S -0.04090 -0.00964 -0.00292 0.00775 0.00054 70 4PX -0.00144 0.00289 0.00008 -0.00374 0.01011 71 4PY 0.00328 0.00139 -0.00107 -0.01431 0.00050 72 4PZ 0.00094 0.00049 0.00139 0.01385 0.01254 73 5PX 0.01170 -0.01252 0.00067 0.00822 -0.00781 74 5PY -0.02695 -0.01911 -0.00099 0.00754 -0.01913 75 5PZ -0.00574 -0.00198 0.00223 -0.02471 0.00417 76 6PX 0.00287 -0.00339 -0.00014 0.00326 0.00308 77 6PY 0.00792 -0.00060 0.00043 0.01346 0.01211 78 6PZ 0.00630 0.00269 0.00065 0.01061 0.01531 79 7D 0 -0.00119 -0.00037 -0.00074 -0.00674 0.07506 80 7D+1 0.00047 0.00081 -0.00028 0.00817 0.03749 81 7D-1 0.00090 0.00173 -0.00027 -0.02406 -0.11680 82 7D+2 -0.00362 -0.00369 -0.00118 -0.01663 -0.06552 83 7D-2 -0.00179 0.00324 0.00158 0.02499 -0.01353 84 8D 0 -0.00043 -0.00029 -0.00025 -0.00307 0.02465 85 8D+1 -0.00004 -0.00013 -0.00013 0.00301 0.01340 86 8D-1 0.00020 0.00072 -0.00006 -0.00684 -0.03935 87 8D+2 -0.00111 -0.00074 -0.00042 -0.00723 -0.02232 88 8D-2 0.00079 -0.00004 0.00047 0.00923 -0.00382 89 5 Cu 1S -0.00003 0.00045 -0.00112 -0.00349 -0.00051 90 2S 0.00435 0.00422 -0.00221 0.09476 -0.03669 91 3S -0.00575 0.00899 -0.00245 0.02836 -0.11236 92 4PX -0.00009 0.00005 0.00069 0.00867 0.01487 93 4PY 0.00029 0.00013 0.00004 -0.00557 -0.02521 94 4PZ -0.00034 0.00015 -0.00049 -0.00372 -0.00006 95 5PX 0.00265 0.00023 0.00001 -0.00871 0.01919 96 5PY -0.00042 0.00038 -0.00085 0.01222 -0.01770 97 5PZ -0.00141 0.00057 0.00037 0.00113 -0.00530 98 6PX -0.00429 -0.00353 0.00077 0.00253 0.01945 99 6PY -0.00797 -0.00428 -0.00084 -0.01559 -0.03020 100 6PZ 0.00167 0.00308 -0.00015 0.00464 -0.00067 101 7D 0 -0.00044 0.00226 -0.00115 -0.02337 -0.08662 102 7D+1 -0.00065 -0.00005 0.00006 -0.00245 -0.03311 103 7D-1 0.00242 0.00217 -0.00090 -0.00449 0.03519 104 7D+2 0.00022 -0.00068 -0.00172 -0.02063 -0.01425 105 7D-2 -0.00113 0.00018 -0.00114 -0.03261 -0.15448 106 8D 0 -0.00030 0.00088 -0.00074 -0.00833 -0.02982 107 8D+1 -0.00025 0.00007 -0.00016 -0.00133 -0.01176 108 8D-1 0.00107 0.00105 -0.00028 -0.00112 0.01175 109 8D+2 0.00007 -0.00035 -0.00071 -0.00662 -0.00499 110 8D-2 -0.00053 0.00000 -0.00094 -0.01194 -0.05297 111 6 Cu 1S -0.00008 -0.00041 -0.00153 -0.00281 0.00316 112 2S -0.00184 -0.00247 -0.00429 0.04938 -0.03112 113 3S 0.00616 -0.02422 -0.00311 0.00608 -0.00052 114 4PX -0.00118 -0.00086 -0.00076 -0.00820 -0.00619 115 4PY 0.00042 -0.00018 -0.00159 -0.01707 -0.01013 116 4PZ -0.00026 0.00027 0.00020 0.00749 -0.01127 117 5PX 0.00532 0.00113 -0.00125 0.02152 0.00005 118 5PY 0.00148 -0.00159 -0.00212 0.01590 -0.01250 119 5PZ 0.00129 -0.00442 -0.00061 -0.00563 0.01448 120 6PX -0.00535 -0.00541 -0.00072 -0.01206 -0.01464 121 6PY -0.00002 0.00070 0.00001 0.00348 -0.00059 122 6PZ 0.00654 -0.00711 -0.00026 -0.01101 -0.01058 123 7D 0 -0.00031 0.00016 0.00091 0.01306 -0.07714 124 7D+1 -0.00029 0.00105 0.00022 0.00175 0.02064 125 7D-1 0.00265 -0.00272 -0.00191 -0.02291 -0.01804 126 7D+2 -0.00097 0.00068 -0.00045 -0.02487 -0.09254 127 7D-2 0.00103 -0.00027 0.00015 0.01620 0.09844 128 8D 0 -0.00020 0.00005 0.00026 0.00502 -0.02512 129 8D+1 0.00002 0.00039 0.00007 0.00204 0.00742 130 8D-1 0.00142 -0.00100 -0.00064 -0.00907 -0.00620 131 8D+2 -0.00020 0.00064 -0.00011 -0.00827 -0.03175 132 8D-2 0.00048 -0.00011 -0.00001 0.00446 0.03308 133 7 Cu 1S 0.00079 0.00049 -0.00186 -0.00633 0.00306 134 2S 0.00798 0.00649 -0.00514 0.04106 -0.05550 135 3S 0.02355 0.01503 0.00191 -0.02964 -0.04028 136 4PX 0.00055 -0.00202 -0.00160 -0.01165 -0.00632 137 4PY -0.00338 0.00115 0.00042 0.00096 0.00503 138 4PZ -0.00136 -0.00189 0.00091 0.00747 0.00243 139 5PX 0.00884 0.01414 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4PY 0.00436 0.00052 -0.00126 -0.03183 -0.01325 160 4PZ 0.00111 0.00194 0.00052 0.01127 0.00978 161 5PX -0.00182 -0.00086 0.00038 -0.00477 0.00223 162 5PY 0.00059 -0.00501 0.00037 -0.02770 -0.01121 163 5PZ 0.00173 -0.00297 -0.00039 0.01550 0.00458 164 9 O 1S 0.00020 -0.00023 -0.00012 -0.00221 0.00681 165 2S -0.00042 0.00053 0.00033 0.00705 -0.01406 166 3S -0.00101 0.00057 -0.00146 0.00022 -0.03040 167 4PX -0.00444 -0.00206 0.00035 -0.00814 -0.00217 168 4PY -0.00165 0.00033 0.00227 0.02245 0.01940 169 4PZ 0.00008 -0.00210 -0.00129 -0.00451 -0.01021 170 5PX -0.00188 -0.00154 -0.00003 -0.00333 -0.00246 171 5PY -0.00140 0.00065 0.00000 0.01168 0.00361 172 5PZ -0.00021 -0.00046 -0.00005 -0.00325 -0.00215 26 27 28 29 30 26 4PX 0.99943 27 4PY -0.00095 0.99782 28 4PZ 0.00035 0.00127 0.99862 29 5PX 0.00992 0.00608 -0.00130 0.05101 30 5PY 0.00675 0.01627 -0.00637 -0.00452 0.03649 31 5PZ -0.00158 -0.00592 0.01514 0.00254 0.00952 32 6PX -0.02316 0.00726 -0.00797 0.00500 -0.00731 33 6PY 0.00817 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0.00016 -0.00297 0.00115 0.00504 54 6PX -0.00438 -0.00083 -0.00616 0.00427 0.00181 55 6PY -0.00703 0.00253 -0.00259 0.00083 -0.00387 56 6PZ 0.00237 0.00218 0.00436 0.00548 0.00156 57 7D 0 -0.00407 0.00117 -0.00585 0.02906 -0.01120 58 7D+1 0.01009 0.00232 -0.00082 -0.03979 -0.00213 59 7D-1 0.00304 -0.00290 0.00041 -0.00937 0.00995 60 7D+2 0.00881 0.00288 0.00667 -0.04102 -0.02898 61 7D-2 0.00505 -0.00642 0.00440 -0.03972 0.02191 62 8D 0 -0.00071 0.00050 -0.00194 0.00942 -0.00389 63 8D+1 0.00273 0.00087 -0.00145 -0.01394 -0.00078 64 8D-1 0.00084 -0.00133 -0.00012 -0.00302 0.00343 65 8D+2 0.00165 0.00135 0.00188 -0.01357 -0.00986 66 8D-2 0.00126 -0.00287 0.00127 -0.01300 0.00732 67 4 Cu 1S 0.00001 0.00116 -0.00129 -0.00089 -0.00045 68 2S -0.00384 0.00656 -0.01094 0.00704 -0.00615 69 3S 0.00740 0.01243 -0.00091 -0.00495 -0.00874 70 4PX 0.00167 -0.00078 -0.00076 -0.00449 0.00001 71 4PY 0.00027 0.00119 0.00188 -0.00254 -0.00131 72 4PZ -0.00074 0.00121 0.00092 0.00300 -0.00663 73 5PX -0.00634 0.00218 0.00183 0.00991 -0.00291 74 5PY -0.00071 -0.00307 -0.00973 0.00926 0.00957 75 5PZ 0.00197 -0.00813 0.00165 -0.00842 0.00477 76 6PX 0.00446 -0.00331 -0.00084 -0.00211 -0.00219 77 6PY 0.00135 0.00702 0.01073 -0.00574 -0.00748 78 6PZ -0.00477 0.00403 0.00459 -0.00079 -0.00462 79 7D 0 0.00009 0.00802 -0.00503 -0.01227 -0.02009 80 7D+1 0.00356 0.00240 -0.00261 -0.00733 -0.00551 81 7D-1 0.00376 -0.00517 0.01214 -0.01030 0.03129 82 7D+2 0.00008 0.00214 0.00330 0.00105 0.00942 83 7D-2 -0.00422 -0.00300 0.00227 0.01352 0.01588 84 8D 0 0.00010 0.00245 -0.00027 -0.00392 -0.00599 85 8D+1 0.00173 0.00052 -0.00068 -0.00214 -0.00193 86 8D-1 0.00065 -0.00056 0.00269 -0.00331 0.01037 87 8D+2 0.00012 0.00118 0.00061 0.00009 0.00386 88 8D-2 -0.00173 -0.00054 0.00041 0.00415 0.00506 89 5 Cu 1S -0.00093 0.00228 -0.00029 0.00023 0.00009 90 2S -0.01601 0.01897 0.00302 0.04235 -0.03034 91 3S -0.00064 0.00357 -0.00101 0.00793 0.02216 92 4PX 0.00041 0.00019 -0.00004 0.00054 -0.00286 93 4PY -0.00106 0.00050 0.00072 0.00112 0.00040 94 4PZ 0.00049 -0.00013 0.00020 -0.00287 0.00053 95 5PX -0.00334 -0.00031 -0.00010 0.00140 -0.00498 96 5PY 0.00120 0.00191 -0.00307 -0.00477 0.00422 97 5PZ -0.00070 -0.00217 -0.00223 0.00000 0.00113 98 6PX 0.00289 0.00041 0.00182 0.00322 -0.00691 99 6PY 0.00827 -0.00324 -0.00190 -0.00121 0.01006 100 6PZ -0.00147 0.00346 0.00535 -0.00153 0.00070 101 7D 0 0.00682 -0.00734 -0.00338 -0.03504 0.02794 102 7D+1 0.00082 -0.00294 0.00563 -0.00712 0.00854 103 7D-1 -0.00217 0.00330 -0.00729 0.00500 -0.00127 104 7D+2 0.01060 0.00360 -0.00197 -0.05653 -0.00814 105 7D-2 0.00995 -0.01478 -0.00314 -0.02147 0.06559 106 8D 0 0.00094 -0.00096 -0.00084 -0.01229 0.00972 107 8D+1 0.00009 -0.00028 0.00207 -0.00268 0.00325 108 8D-1 -0.00037 0.00078 -0.00313 0.00193 -0.00056 109 8D+2 0.00343 0.00194 -0.00040 -0.01865 -0.00266 110 8D-2 0.00078 -0.00260 -0.00052 -0.00780 0.02284 111 6 Cu 1S 0.00069 0.00162 -0.00034 0.00131 0.00085 112 2S 0.00525 0.01244 0.00196 -0.00288 -0.01276 113 3S -0.00012 0.00818 -0.01263 0.00722 -0.00186 114 4PX 0.00261 -0.00092 0.00025 -0.00607 0.00448 115 4PY -0.00124 -0.00011 -0.00059 0.00620 0.00717 116 4PZ -0.00008 0.00055 0.00140 0.00116 0.00012 117 5PX -0.00716 0.00697 -0.00174 0.01118 -0.00669 118 5PY 0.00750 0.00483 0.00103 -0.00905 -0.00387 119 5PZ -0.00078 -0.00195 -0.00598 -0.00133 0.00240 120 6PX 0.01146 -0.00368 0.00099 0.00110 0.00524 121 6PY -0.00605 -0.00003 -0.00546 0.00515 0.00211 122 6PZ 0.00394 0.00257 0.00510 -0.00271 0.00231 123 7D 0 -0.00426 -0.00690 0.00229 0.01764 0.03200 124 7D+1 0.00043 -0.00197 -0.00339 -0.00368 0.00762 125 7D-1 0.00001 0.00270 -0.00608 0.00340 0.00487 126 7D+2 -0.00682 -0.00584 -0.00131 0.01547 0.03458 127 7D-2 0.00282 0.01112 0.00079 -0.03202 -0.04186 128 8D 0 -0.00073 -0.00103 0.00079 0.00552 0.01041 129 8D+1 0.00000 -0.00060 -0.00120 -0.00130 0.00198 130 8D-1 0.00013 0.00072 -0.00243 0.00079 0.00202 131 8D+2 -0.00239 -0.00056 -0.00025 0.00485 0.01188 132 8D-2 -0.00001 0.00254 -0.00001 -0.01122 -0.01370 133 7 Cu 1S 0.00211 0.00063 -0.00169 0.00143 -0.00067 134 2S 0.02037 -0.00422 -0.01210 -0.03648 0.01795 135 3S 0.00357 -0.00259 -0.00128 0.00158 0.01128 136 4PX 0.00145 0.00002 0.00120 0.00109 -0.00216 137 4PY 0.00055 0.00044 0.00079 -0.00270 -0.00271 138 4PZ 0.00099 0.00114 0.00210 -0.00571 -0.00120 139 5PX -0.00164 0.00080 -0.00539 0.00666 0.00227 140 5PY 0.00024 -0.00129 -0.00339 0.00124 0.00224 141 5PZ -0.00515 -0.00377 -0.00413 0.00593 0.00417 142 6PX 0.00155 0.00302 0.00681 0.00941 0.00182 143 6PY -0.00069 0.00484 0.00408 0.00112 0.00233 144 6PZ 0.00831 0.00165 0.00712 -0.00065 0.00144 145 7D 0 0.00148 -0.00026 0.00375 0.00465 0.00094 146 7D+1 -0.01542 0.00091 0.00780 0.05898 -0.00236 147 7D-1 -0.00211 0.00537 0.00045 0.01423 -0.02379 148 7D+2 0.00740 0.00132 -0.00835 -0.03862 -0.02309 149 7D-2 0.00128 -0.00634 0.00018 -0.01182 0.01489 150 8D 0 0.00077 0.00001 0.00169 0.00160 0.00028 151 8D+1 -0.00326 0.00019 0.00116 0.02016 -0.00116 152 8D-1 -0.00070 0.00202 0.00006 0.00497 -0.00790 153 8D+2 0.00085 0.00056 -0.00199 -0.01384 -0.00791 154 8D-2 0.00018 -0.00246 0.00007 -0.00399 0.00494 155 8 C 1S -0.00029 0.00022 0.00008 0.00192 -0.00053 156 2S 0.00046 -0.00047 -0.00004 -0.00395 0.00007 157 3S 0.00148 -0.00580 0.00153 -0.00687 0.00993 158 4PX -0.00066 0.00270 0.00389 -0.00240 -0.00678 159 4PY 0.00274 0.00052 0.00069 -0.00850 0.00773 160 4PZ 0.00376 0.00026 0.00388 -0.01248 -0.00853 161 5PX 0.00048 0.00030 0.00061 -0.00202 -0.00296 162 5PY 0.00150 0.00049 -0.00058 -0.00384 0.00710 163 5PZ 0.00007 0.00016 0.00138 -0.00658 -0.00648 164 9 O 1S 0.00006 -0.00003 -0.00002 -0.00037 -0.00146 165 2S -0.00032 -0.00045 0.00039 0.00088 0.00284 166 3S 0.00044 0.00233 -0.00128 0.00194 0.00856 167 4PX 0.00296 -0.00273 -0.00232 -0.00495 0.00633 168 4PY -0.00215 -0.00047 0.00080 0.00628 -0.00819 169 4PZ -0.00248 0.00160 -0.00099 0.01098 0.00482 170 5PX 0.00122 -0.00159 -0.00166 -0.00154 0.00485 171 5PY -0.00098 0.00075 -0.00053 0.00510 -0.00250 172 5PZ -0.00186 0.00012 -0.00091 0.00815 0.00302 31 32 33 34 35 31 5PZ 0.04661 32 6PX 0.00438 0.05161 33 6PY -0.00093 -0.01364 0.03237 34 6PZ 0.00405 0.01123 0.02077 0.04358 35 7D 0 -0.04634 -0.00289 -0.05588 -0.07299 0.75217 36 7D+1 0.01536 -0.01477 0.02165 0.03186 -0.00483 37 7D-1 0.00166 0.00425 -0.00779 0.00248 0.00164 38 7D+2 0.00580 0.06907 -0.03244 0.00313 0.00064 39 7D-2 0.00536 0.07577 -0.03109 0.00579 -0.00306 40 8D 0 -0.01480 -0.00059 -0.01883 -0.02410 0.24548 41 8D+1 0.00468 -0.00509 0.00697 0.01070 -0.00131 42 8D-1 0.00020 0.00118 -0.00257 0.00106 0.00018 43 8D+2 0.00154 0.02293 -0.01091 0.00095 0.00072 44 8D-2 0.00190 0.02569 -0.01088 0.00168 -0.00004 45 3 Cu 1S -0.00041 -0.00083 0.00010 -0.00030 0.00131 46 2S -0.03691 0.00193 0.00875 -0.01246 0.01303 47 3S -0.01690 0.00992 0.00491 0.00354 0.01127 48 4PX 0.00106 0.00712 0.00784 0.00350 0.00095 49 4PY -0.00212 0.00806 0.00261 -0.00253 0.00139 50 4PZ -0.00113 -0.00424 -0.00163 -0.00181 0.00678 51 5PX 0.00259 0.01064 0.00295 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0.08447 0.03200 -0.00363 -0.00067 -0.01151 135 3S -0.01373 -0.06043 -0.00053 -0.00829 -0.02039 136 4PX 0.00521 0.00146 0.00002 0.00033 0.00095 137 4PY 0.00725 0.00565 -0.00016 0.00001 0.00005 138 4PZ 0.02389 0.01444 -0.00077 0.00072 0.00081 139 5PX -0.02504 -0.01851 -0.00039 -0.00204 -0.00060 140 5PY -0.01391 -0.00388 0.00049 -0.00243 -0.00021 141 5PZ -0.04806 -0.00232 0.00341 -0.00144 0.00254 142 6PX -0.01001 0.00247 0.00248 -0.00074 -0.00192 143 6PY -0.00186 0.00321 -0.00263 0.00778 0.00330 144 6PZ 0.00638 0.01886 -0.00330 0.00051 0.00571 145 7D 0 0.01250 0.10987 -0.00367 -0.00433 -0.01537 146 7D+1 0.02724 0.08417 0.00818 0.00047 -0.00424 147 7D-1 0.00329 0.01829 -0.00011 0.00822 -0.00418 148 7D+2 0.00370 0.00937 0.00217 -0.00098 0.00021 149 7D-2 0.00985 0.00197 0.00087 0.00078 0.00009 150 8D 0 0.00477 0.03764 -0.00134 -0.00067 -0.00114 151 8D+1 0.00927 0.02890 0.00287 0.00013 -0.00108 152 8D-1 0.00071 0.00588 -0.00005 0.00314 -0.00055 153 8D+2 0.00292 0.00303 0.00091 -0.00045 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171 5PY 0.04057 172 5PZ 0.03342 0.09962 BETA DENSITY MATRIX. 1 2 3 4 5 1 1 Cu 1S 1.00561 2 2S 0.00859 0.18236 3 3S 0.00320 0.09301 0.17152 4 4PX 0.00107 0.00731 -0.00509 0.99605 5 4PY 0.00242 0.01862 -0.02499 0.00023 0.99618 6 4PZ 0.00152 0.01117 -0.02512 0.00008 0.00050 7 5PX -0.00039 -0.01029 -0.01818 0.01724 0.00023 8 5PY -0.00102 -0.02797 -0.04209 -0.00001 0.02082 9 5PZ -0.00133 -0.01613 -0.03347 0.00050 0.00207 10 6PX -0.00006 -0.00084 -0.00506 -0.00828 0.00210 11 6PY -0.00083 0.00772 -0.01204 0.00306 -0.00273 12 6PZ 0.00028 0.00047 -0.00980 0.00023 0.00375 13 7D 0 0.00094 0.00558 0.03481 -0.00037 -0.00198 14 7D+1 -0.00005 -0.00533 -0.04908 -0.00042 -0.00003 15 7D-1 -0.00074 -0.01286 -0.10151 0.00055 -0.00071 16 7D+2 0.00038 0.00679 0.04437 0.00199 -0.00183 17 7D-2 0.00035 -0.00369 -0.00423 0.00055 -0.00071 18 8D 0 0.00051 0.00136 0.01211 -0.00013 -0.00062 19 8D+1 -0.00009 -0.00011 -0.01530 -0.00037 0.00011 20 8D-1 -0.00016 -0.00171 -0.03245 0.00032 -0.00062 21 8D+2 0.00024 0.00043 0.01423 0.00069 -0.00036 22 8D-2 0.00015 -0.00027 -0.00089 -0.00014 -0.00046 23 2 Cu 1S -0.00094 -0.00331 -0.00593 0.00012 0.00052 24 2S -0.00317 0.05076 0.01551 -0.00079 0.00760 25 3S -0.00269 -0.04684 -0.08223 -0.00459 0.00648 26 4PX 0.00021 -0.00018 -0.00017 0.00112 -0.00020 27 4PY -0.00026 -0.00825 -0.00006 -0.00075 -0.00004 28 4PZ -0.00196 -0.02370 -0.01673 -0.00066 -0.00108 29 5PX 0.00059 0.00580 0.00713 -0.00470 0.00113 30 5PY 0.00001 0.02495 0.01228 0.00252 0.00037 31 5PZ -0.00194 0.04067 -0.00956 0.00158 0.00593 32 6PX -0.00040 -0.00319 -0.00572 -0.00251 0.00496 33 6PY 0.00027 0.00495 -0.00507 -0.00031 -0.00007 34 6PZ 0.00031 -0.01999 -0.01932 -0.00594 -0.00339 35 7D 0 -0.00105 -0.00055 0.04078 -0.00103 0.00766 36 7D+1 0.00145 0.01465 0.03439 -0.00731 0.00053 37 7D-1 0.00228 0.02865 0.10640 0.00026 -0.00258 38 7D+2 -0.00069 -0.01106 -0.03733 -0.00097 0.00209 39 7D-2 0.00010 0.00739 0.01075 -0.00477 0.00076 40 8D 0 -0.00036 -0.00057 0.01354 0.00006 0.00237 41 8D+1 0.00046 0.00449 0.01130 -0.00273 0.00013 42 8D-1 0.00080 0.00972 0.03699 0.00021 -0.00138 43 8D+2 -0.00028 -0.00439 -0.01351 -0.00043 0.00087 44 8D-2 0.00004 0.00231 0.00360 -0.00187 0.00027 45 3 Cu 1S 0.00039 -0.00054 -0.00025 -0.00036 -0.00037 46 2S -0.00058 -0.04679 -0.00667 0.00379 -0.00259 47 3S -0.00027 -0.00612 0.00961 -0.00482 0.00321 48 4PX 0.00062 0.00171 0.00201 0.00030 -0.00011 49 4PY 0.00023 -0.00391 0.00760 0.00000 -0.00030 50 4PZ 0.00067 -0.00195 0.00396 -0.00081 -0.00029 51 5PX 0.00008 0.00054 -0.00032 -0.00189 0.00043 52 5PY 0.00009 0.01142 0.00278 -0.00092 0.00084 53 5PZ 0.00032 0.00904 0.00742 -0.00036 0.00120 54 6PX 0.00028 0.00526 0.00996 -0.00497 0.00130 55 6PY 0.00014 -0.00475 -0.00028 -0.00019 -0.00124 56 6PZ 0.00008 0.01198 0.00952 0.00128 0.00028 57 7D 0 -0.00029 -0.01588 0.01426 -0.00148 -0.00011 58 7D+1 -0.00145 -0.00982 -0.07772 0.00057 0.00017 59 7D-1 -0.00103 -0.00821 -0.03684 0.00123 -0.00108 60 7D+2 0.00029 -0.00623 0.05604 0.00140 -0.00045 61 7D-2 -0.00063 -0.00860 -0.03772 0.00003 -0.00098 62 8D 0 -0.00001 -0.00648 0.00458 -0.00054 0.00002 63 8D+1 -0.00037 -0.00474 -0.02714 -0.00007 -0.00028 64 8D-1 -0.00026 -0.00275 -0.01269 -0.00002 -0.00041 65 8D+2 0.00010 -0.00208 0.01906 0.00049 -0.00001 66 8D-2 -0.00017 -0.00290 -0.01255 -0.00007 -0.00034 67 4 Cu 1S -0.00136 -0.00127 -0.00197 0.00052 0.00061 68 2S -0.00292 0.08832 0.03952 0.00160 0.00790 69 3S -0.00300 0.00709 -0.05182 -0.00735 0.02591 70 4PX 0.00045 0.00368 0.00340 0.00082 -0.00002 71 4PY -0.00180 -0.02365 -0.01184 -0.00066 0.00020 72 4PZ -0.00016 -0.00370 -0.00140 -0.00081 0.00076 73 5PX 0.00096 -0.00899 -0.00108 -0.00479 -0.00053 74 5PY -0.00008 0.03990 -0.00981 0.00038 0.00646 75 5PZ 0.00069 0.01275 0.00903 0.00337 -0.00123 76 6PX -0.00054 0.00569 -0.00351 0.00542 -0.00422 77 6PY -0.00183 0.00187 -0.01468 -0.00040 0.00864 78 6PZ -0.00050 0.00577 0.00321 0.00136 -0.00144 79 7D 0 0.00075 -0.00514 -0.01884 0.00282 -0.00707 80 7D+1 -0.00056 0.00236 -0.00787 -0.00272 -0.00067 81 7D-1 0.00212 0.02759 0.08088 -0.00068 0.00547 82 7D+2 -0.00058 -0.02440 -0.07791 0.00428 -0.01144 83 7D-2 0.00089 0.01265 -0.01232 -0.00820 -0.00543 84 8D 0 0.00012 -0.00239 -0.00684 0.00027 0.00005 85 8D+1 -0.00020 0.00170 -0.00252 -0.00087 -0.00024 86 8D-1 0.00073 0.00930 0.02749 -0.00017 0.00118 87 8D+2 -0.00055 -0.00949 -0.02679 0.00083 -0.00011 88 8D-2 0.00003 0.00525 -0.00362 -0.00296 -0.00068 89 5 Cu 1S 0.00059 -0.00018 0.00049 0.00041 -0.00053 90 2S 0.00003 -0.02104 0.00378 -0.00730 0.00110 91 3S 0.00039 0.00752 0.02059 0.00216 -0.00453 92 4PX -0.00074 -0.00340 -0.00167 -0.00020 0.00008 93 4PY 0.00070 -0.00288 0.00420 0.00019 -0.00040 94 4PZ 0.00098 -0.00307 0.00650 0.00009 -0.00041 95 5PX -0.00011 0.00345 -0.00464 -0.00092 0.00048 96 5PY -0.00003 0.00922 0.00382 0.00069 -0.00033 97 5PZ 0.00036 0.01155 0.00588 0.00134 -0.00145 98 6PX 0.00039 -0.00522 0.00072 -0.00110 0.00015 99 6PY 0.00083 0.00485 0.01196 0.00307 -0.00434 100 6PZ 0.00020 0.00869 0.01098 0.00195 0.00112 101 7D 0 -0.00034 -0.00880 0.02540 -0.00057 0.00048 102 7D+1 0.00061 0.01093 0.03326 0.00023 -0.00002 103 7D-1 -0.00299 -0.01296 -0.09155 -0.00095 0.00126 104 7D+2 0.00111 0.00969 0.05982 0.00073 0.00042 105 7D-2 0.00073 0.01423 -0.00455 0.00070 -0.00085 106 8D 0 -0.00009 -0.00220 0.00870 0.00010 -0.00009 107 8D+1 0.00012 0.00417 0.01141 0.00019 0.00029 108 8D-1 -0.00095 -0.00468 -0.03084 -0.00038 0.00016 109 8D+2 0.00038 0.00311 0.02040 0.00016 0.00012 110 8D-2 0.00022 0.00587 -0.00117 0.00039 -0.00024 111 6 Cu 1S 0.00045 -0.00036 -0.00135 -0.00009 -0.00140 112 2S -0.00059 -0.05307 0.00148 0.00034 -0.00396 113 3S 0.00074 -0.01091 0.01304 -0.00086 -0.00903 114 4PX 0.00039 0.00033 0.00257 0.00114 -0.00037 115 4PY 0.00072 -0.00212 0.00530 -0.00030 -0.00037 116 4PZ 0.00024 -0.00412 0.00466 -0.00055 -0.00034 117 5PX 0.00024 -0.00192 0.00554 -0.00274 -0.00089 118 5PY -0.00003 0.00151 0.01329 0.00012 -0.00102 119 5PZ -0.00012 0.01119 0.00207 0.00161 -0.00203 120 6PX 0.00056 0.00969 0.00877 0.00147 -0.00232 121 6PY 0.00057 0.00487 0.00753 -0.00150 -0.00237 122 6PZ -0.00039 0.00410 0.00344 -0.00129 0.00227 123 7D 0 -0.00030 0.00873 0.01670 -0.00072 0.00016 124 7D+1 -0.00049 0.00222 -0.03047 -0.00001 -0.00070 125 7D-1 -0.00246 -0.03452 -0.02705 0.00038 0.00138 126 7D+2 0.00149 0.00786 0.02318 0.00092 -0.00047 127 7D-2 -0.00081 -0.01297 0.00771 0.00167 0.00033 128 8D 0 -0.00016 0.00304 0.00516 -0.00005 -0.00013 129 8D+1 -0.00013 -0.00092 -0.01059 0.00005 -0.00067 130 8D-1 -0.00072 -0.01124 -0.00959 0.00001 0.00026 131 8D+2 0.00045 0.00336 0.00829 0.00041 -0.00008 132 8D-2 -0.00023 -0.00497 0.00217 0.00081 0.00015 133 7 Cu 1S -0.00100 -0.00304 -0.00252 0.00049 0.00073 134 2S -0.00303 0.08401 0.03066 0.00835 0.00694 135 3S -0.00103 -0.01110 -0.06010 0.01987 0.00432 136 4PX -0.00196 -0.01861 -0.01215 0.00073 -0.00069 137 4PY -0.00045 -0.00745 -0.00229 0.00089 -0.00024 138 4PZ -0.00071 -0.01147 -0.00602 0.00111 -0.00021 139 5PX -0.00061 0.02834 -0.00877 0.00011 0.00375 140 5PY -0.00016 0.01864 0.00180 0.00052 0.00113 141 5PZ 0.00022 0.03088 0.01277 -0.00150 0.00360 142 6PX -0.00041 -0.01312 -0.01824 0.00885 -0.00025 143 6PY -0.00063 -0.00454 -0.00936 -0.00292 0.00532 144 6PZ -0.00082 0.00093 -0.01153 0.00226 -0.00107 145 7D 0 0.00099 0.00562 -0.01589 -0.00268 -0.00031 146 7D+1 0.00108 0.01770 0.08873 0.00780 0.00703 147 7D-1 0.00149 0.02223 0.07669 0.00683 -0.00010 148 7D+2 -0.00103 -0.00970 0.00935 0.00156 0.00791 149 7D-2 0.00122 0.02061 0.08382 0.00973 -0.00055 150 8D 0 0.00013 0.00250 -0.00523 0.00059 0.00037 151 8D+1 0.00052 0.00541 0.03053 0.00072 0.00167 152 8D-1 0.00056 0.00809 0.02563 0.00158 -0.00041 153 8D+2 -0.00019 -0.00254 0.00309 -0.00118 0.00212 154 8D-2 0.00065 0.00715 0.02875 0.00105 -0.00113 155 8 C 1S 0.00005 0.00686 -0.00881 -0.00035 0.00015 156 2S 0.00020 -0.01259 0.01687 0.00100 -0.00062 157 3S 0.00173 -0.02481 0.01778 0.00084 0.00050 158 4PX 0.00017 -0.00398 0.01595 -0.00169 0.00100 159 4PY -0.00064 -0.01323 0.02667 0.00113 0.00067 160 4PZ 0.00014 0.01459 -0.00857 -0.00010 0.00099 161 5PX 0.00037 -0.00417 -0.00231 0.00034 0.00241 162 5PY 0.00110 -0.00951 -0.00070 -0.00061 -0.00022 163 5PZ -0.00001 0.00378 -0.00588 -0.00018 -0.00130 164 9 O 1S -0.00005 -0.00118 -0.00765 0.00007 -0.00010 165 2S 0.00006 0.00374 0.01452 -0.00022 0.00026 166 3S -0.00019 0.00068 0.01918 -0.00032 0.00059 167 4PX 0.00015 -0.00404 0.00293 0.00248 -0.00184 168 4PY 0.00103 -0.00067 -0.02127 -0.00109 -0.00064 169 4PZ 0.00005 -0.02848 0.00779 -0.00025 -0.00109 170 5PX -0.00008 -0.00029 0.00156 0.00114 -0.00211 171 5PY 0.00010 -0.00085 -0.00541 -0.00045 -0.00053 172 5PZ 0.00005 -0.01368 0.00301 0.00002 -0.00035 6 7 8 9 10 6 4PZ 0.99583 7 5PX 0.00059 0.01380 8 5PY 0.00308 0.00257 0.01677 9 5PZ 0.02147 0.00233 0.00798 0.01562 10 6PX 0.00001 -0.00047 0.00095 0.00194 0.00676 11 6PY 0.00544 0.00073 0.00097 0.00184 0.00043 12 6PZ -0.00572 0.00042 0.00276 0.00101 0.00103 13 7D 0 0.00175 -0.00812 -0.01794 0.02333 -0.00025 14 7D+1 -0.00033 0.02671 0.00741 0.00862 0.01923 15 7D-1 -0.00039 0.00432 0.02843 0.03327 0.00306 16 7D+2 0.00107 0.01922 -0.02903 -0.00186 -0.00001 17 7D-2 0.00079 0.02757 -0.00604 0.00006 0.01264 18 8D 0 -0.00001 -0.00260 -0.00593 0.00737 -0.00019 19 8D+1 -0.00036 0.00851 0.00221 0.00257 0.00649 20 8D-1 -0.00091 0.00137 0.00883 0.01040 0.00102 21 8D+2 0.00053 0.00659 -0.00918 -0.00046 -0.00005 22 8D-2 0.00045 0.00882 -0.00248 0.00008 0.00428 23 2 Cu 1S 0.00015 0.00039 0.00114 0.00217 0.00028 24 2S 0.00788 0.00815 -0.01104 -0.01514 -0.00910 25 3S 0.03213 0.00762 0.01515 0.02242 -0.00571 26 4PX 0.00033 -0.00418 0.00104 -0.00111 0.00546 27 4PY 0.00104 0.00162 -0.00196 -0.00161 0.00121 28 4PZ 0.00033 0.00021 0.00333 0.00550 0.00476 29 5PX -0.00115 0.00513 -0.00277 -0.00097 0.00027 30 5PY -0.00160 -0.00416 -0.00120 0.00287 0.00273 31 5PZ 0.00437 -0.00169 0.00091 0.00743 0.00009 32 6PX -0.00092 0.00527 -0.00213 0.00033 -0.01053 33 6PY -0.00217 -0.00047 0.00438 -0.00047 0.00127 34 6PZ 0.01106 0.00126 0.00750 0.00618 -0.00372 35 7D 0 0.00884 -0.00295 -0.02601 -0.03685 0.00833 36 7D+1 -0.00062 0.01409 -0.00171 -0.00761 -0.00811 37 7D-1 0.00960 0.00292 -0.00863 -0.04850 -0.00729 38 7D+2 -0.00280 0.01147 -0.00593 0.01377 -0.00576 39 7D-2 0.00004 0.01727 -0.00244 0.00080 -0.02405 40 8D 0 0.00029 -0.00107 -0.00857 -0.01216 0.00262 41 8D+1 0.00013 0.00433 -0.00039 -0.00245 -0.00276 42 8D-1 0.00211 0.00083 -0.00325 -0.01612 -0.00233 43 8D+2 -0.00084 0.00404 -0.00168 0.00468 -0.00184 44 8D-2 0.00000 0.00580 -0.00095 0.00036 -0.00817 45 3 Cu 1S -0.00078 -0.00027 -0.00014 -0.00019 0.00001 46 2S 0.00102 -0.01147 0.00408 -0.00825 -0.00561 47 3S -0.00640 -0.00746 -0.00148 -0.00286 -0.00342 48 4PX -0.00038 -0.00134 0.00025 -0.00069 -0.00407 49 4PY 0.00011 -0.00183 -0.00006 -0.00280 0.00031 50 4PZ -0.00017 0.00032 -0.00006 -0.00175 0.00158 51 5PX -0.00105 0.00444 0.00008 -0.00227 -0.00170 52 5PY -0.00208 0.00066 -0.00145 0.00136 0.00072 53 5PZ -0.00208 -0.00413 -0.00056 0.00194 -0.00124 54 6PX 0.00019 -0.00121 -0.00303 -0.00206 -0.00040 55 6PY 0.00131 0.00077 -0.00073 -0.00009 -0.00392 56 6PZ -0.00385 -0.00103 -0.00349 -0.00260 0.00079 57 7D 0 0.00144 -0.00415 -0.00863 -0.00414 0.00819 58 7D+1 0.00063 0.01338 0.00851 0.01544 -0.00301 59 7D-1 0.00122 0.00451 0.00051 0.00436 0.01129 60 7D+2 -0.00017 -0.00890 -0.00884 -0.01353 -0.02277 61 7D-2 0.00150 0.00237 0.00614 0.00148 0.00024 62 8D 0 0.00038 -0.00153 -0.00271 -0.00117 0.00268 63 8D+1 -0.00026 0.00456 0.00335 0.00545 -0.00118 64 8D-1 0.00010 0.00181 0.00016 0.00149 0.00382 65 8D+2 -0.00007 -0.00285 -0.00309 -0.00468 -0.00766 66 8D-2 0.00014 0.00077 0.00202 0.00071 0.00018 67 4 Cu 1S 0.00021 -0.00105 0.00060 0.00001 0.00091 68 2S 0.00471 0.00006 -0.01484 -0.00591 0.00092 69 3S 0.00005 -0.00194 0.00846 0.00387 0.01057 70 4PX -0.00010 -0.00282 -0.00163 0.00169 0.00576 71 4PY -0.00103 -0.00083 0.00379 0.00134 0.00322 72 4PZ 0.00018 0.00321 -0.00136 -0.00200 0.00285 73 5PX 0.00097 0.00560 0.00011 -0.00176 -0.00197 74 5PY 0.00580 -0.00343 0.00408 -0.00144 -0.00097 75 5PZ -0.00066 -0.00378 0.00335 0.00061 -0.00215 76 6PX 0.00434 0.00117 0.00157 0.00080 -0.00310 77 6PY 0.00039 0.00382 0.00255 0.00207 -0.00322 78 6PZ 0.00403 0.00176 -0.00163 0.00100 -0.00271 79 7D 0 -0.00451 -0.01354 0.02016 0.02405 0.00460 80 7D+1 0.00128 0.01024 0.00730 0.00184 -0.01508 81 7D-1 -0.00743 0.00233 -0.02992 0.01327 -0.00541 82 7D+2 -0.00362 -0.00558 0.04107 0.01105 0.00413 83 7D-2 0.00068 0.02536 0.02045 -0.00270 -0.00234 84 8D 0 -0.00158 -0.00455 0.00681 0.00812 0.00183 85 8D+1 0.00038 0.00323 0.00231 0.00070 -0.00477 86 8D-1 -0.00247 0.00085 -0.01006 0.00403 -0.00177 87 8D+2 -0.00103 -0.00203 0.01405 0.00399 0.00180 88 8D-2 0.00008 0.00831 0.00643 -0.00093 -0.00110 89 5 Cu 1S -0.00100 0.00019 -0.00055 -0.00015 0.00046 90 2S 0.00170 0.02098 -0.00763 -0.01067 -0.00509 91 3S -0.00403 0.00619 -0.00662 -0.00985 0.00401 92 4PX 0.00036 0.00006 0.00063 -0.00003 0.00106 93 4PY -0.00043 -0.00032 0.00044 -0.00160 0.00378 94 4PZ -0.00012 0.00079 -0.00251 -0.00092 0.00215 95 5PX 0.00038 0.00168 0.00032 0.00232 -0.00097 96 5PY -0.00166 0.00133 0.00009 -0.00129 0.00013 97 5PZ -0.00044 -0.00011 -0.00103 0.00153 0.00014 98 6PX -0.00017 0.00072 0.00031 0.00012 0.00077 99 6PY -0.00081 -0.00352 -0.00064 -0.00189 0.00339 100 6PZ -0.00399 -0.00124 -0.00354 -0.00286 -0.00027 101 7D 0 0.00053 -0.00521 -0.01096 -0.00661 0.01929 102 7D+1 -0.00141 0.00186 -0.00245 -0.00550 -0.00433 103 7D-1 0.00093 -0.00674 0.01610 0.01472 -0.00485 104 7D+2 -0.00117 -0.00065 -0.00987 -0.00304 -0.00449 105 7D-2 0.00034 0.00049 0.00509 0.00376 -0.01897 106 8D 0 0.00044 -0.00197 -0.00370 -0.00225 0.00647 107 8D+1 -0.00029 0.00041 -0.00081 -0.00204 -0.00143 108 8D-1 0.00007 -0.00197 0.00562 0.00496 -0.00161 109 8D+2 -0.00017 -0.00032 -0.00331 -0.00120 -0.00146 110 8D-2 0.00031 -0.00020 0.00158 0.00134 -0.00622 111 6 Cu 1S -0.00068 -0.00002 0.00012 0.00013 0.00069 112 2S 0.00011 -0.00119 0.00405 -0.00475 -0.00811 113 3S -0.00180 0.00255 0.01002 0.00303 -0.01230 114 4PX -0.00014 -0.00310 -0.00025 -0.00067 -0.00004 115 4PY -0.00083 0.00056 -0.00084 0.00054 -0.00051 116 4PZ 0.00036 0.00080 -0.00097 -0.00239 0.00168 117 5PX -0.00026 0.00939 -0.00245 -0.00004 -0.00530 118 5PY -0.00264 0.00013 0.00190 -0.00156 -0.00338 119 5PZ 0.00043 -0.00375 0.00239 0.00511 0.00020 120 6PX -0.00138 -0.00354 0.00118 -0.00149 0.00287 121 6PY -0.00030 0.00038 -0.00168 -0.00152 -0.00203 122 6PZ -0.00042 0.00039 0.00116 0.00110 0.00081 123 7D 0 0.00150 0.00086 -0.00266 -0.00863 0.00654 124 7D+1 0.00123 -0.00028 0.00810 0.00266 0.00040 125 7D-1 -0.00010 -0.00046 0.00022 0.00509 0.00219 126 7D+2 -0.00070 -0.00620 -0.00393 -0.00210 0.00055 127 7D-2 -0.00028 -0.00570 -0.00394 0.00074 -0.00756 128 8D 0 0.00097 0.00020 -0.00074 -0.00293 0.00214 129 8D+1 0.00030 0.00019 0.00260 0.00125 0.00005 130 8D-1 -0.00037 -0.00030 0.00038 0.00213 0.00097 131 8D+2 0.00000 -0.00213 -0.00159 -0.00079 0.00040 132 8D-2 -0.00028 -0.00177 -0.00115 0.00028 -0.00234 133 7 Cu 1S 0.00041 0.00081 0.00016 0.00087 0.00014 134 2S 0.00599 -0.01869 -0.00881 -0.00727 0.00176 135 3S 0.00926 0.01115 0.00989 0.00709 0.01023 136 4PX -0.00025 0.00343 0.00257 0.00177 -0.00343 137 4PY 0.00021 -0.00065 -0.00149 -0.00011 -0.00623 138 4PZ 0.00031 -0.00069 0.00154 -0.00220 -0.00618 139 5PX 0.00239 0.00601 -0.00169 0.00162 0.00199 140 5PY 0.00143 0.00423 -0.00097 0.00158 0.00139 141 5PZ -0.00135 0.00323 -0.00153 0.00153 -0.00013 142 6PX -0.00078 0.00583 0.00373 0.00390 0.00233 143 6PY -0.00226 0.00063 0.00303 0.00405 0.00355 144 6PZ 0.00183 -0.00072 0.00305 0.00517 0.00201 145 7D 0 -0.00777 0.00910 -0.00277 0.02900 0.00717 146 7D+1 -0.00177 -0.03374 -0.02956 -0.01259 -0.00130 147 7D-1 -0.00173 -0.03043 -0.00514 0.00336 0.00079 148 7D+2 0.00362 -0.00714 -0.02857 -0.00478 -0.01210 149 7D-2 0.00705 -0.03362 -0.00902 -0.02697 -0.00662 150 8D 0 -0.00218 0.00301 -0.00098 0.00975 0.00231 151 8D+1 -0.00124 -0.01125 -0.01001 -0.00457 -0.00037 152 8D-1 -0.00101 -0.01013 -0.00188 0.00106 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0.00186 111 6 Cu 1S -0.00013 0.00075 -0.00065 -0.00038 -0.00098 112 2S -0.01352 -0.00757 -0.00922 -0.00443 -0.00452 113 3S -0.01854 0.00048 -0.02234 0.00238 -0.05051 114 4PX -0.00226 0.00146 0.00038 -0.00219 -0.00021 115 4PY -0.00013 -0.00190 0.00149 0.00008 -0.00051 116 4PZ -0.00104 -0.00197 -0.00203 0.00029 -0.00201 117 5PX -0.00125 -0.00384 -0.00463 0.00831 -0.00076 118 5PY -0.00808 -0.00045 0.00284 -0.00680 -0.02286 119 5PZ 0.00025 -0.00307 -0.00743 0.00086 0.00485 120 6PX -0.00199 0.00218 0.00468 0.01778 -0.01985 121 6PY -0.00090 0.00138 -0.00633 -0.00673 -0.00010 122 6PZ -0.00369 0.00018 -0.00267 0.01428 -0.01680 123 7D 0 0.00029 0.00800 -0.00270 0.00219 0.00135 124 7D+1 0.00953 -0.00840 -0.00367 -0.00023 -0.00168 125 7D-1 0.00308 -0.01118 0.00643 -0.00105 -0.00568 126 7D+2 -0.00536 0.00159 0.00462 0.00254 0.00287 127 7D-2 -0.00589 0.01158 0.00143 -0.00003 -0.00371 128 8D 0 0.00025 0.00269 -0.00087 0.00081 0.00168 129 8D+1 0.00281 -0.00299 -0.00098 0.00027 -0.00091 130 8D-1 0.00077 -0.00341 0.00242 -0.00098 -0.00415 131 8D+2 -0.00177 0.00064 0.00183 0.00177 0.00167 132 8D-2 -0.00194 0.00384 0.00056 0.00035 -0.00215 133 7 Cu 1S 0.00086 0.00007 -0.00181 0.00046 -0.00067 134 2S 0.00181 -0.00084 -0.01715 0.01187 0.00701 135 3S 0.01230 0.00653 -0.04245 0.11272 0.05427 136 4PX 0.00058 0.00229 0.00098 -0.00957 -0.00630 137 4PY 0.00509 0.00072 0.00008 -0.00733 -0.00006 138 4PZ -0.00111 0.00452 0.00783 0.00053 0.00015 139 5PX 0.00447 0.00231 -0.01382 0.04411 0.02399 140 5PY -0.00094 0.00154 -0.01207 0.02509 -0.00011 141 5PZ -0.00005 0.00111 -0.03178 -0.01953 0.00094 142 6PX 0.00090 -0.00300 -0.00231 -0.00961 0.00704 143 6PY -0.00188 -0.00030 -0.00036 -0.00722 0.00074 144 6PZ 0.00069 -0.00477 -0.00183 -0.04244 0.00698 145 7D 0 0.00008 -0.02282 0.00639 0.01517 0.01149 146 7D+1 -0.01424 0.00199 0.02120 0.00335 0.00463 147 7D-1 -0.01180 -0.01349 0.01166 0.00309 -0.00110 148 7D+2 0.01458 0.00528 -0.00304 -0.00348 -0.01474 149 7D-2 -0.00137 -0.00346 -0.00939 -0.01432 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0.00517 -0.01418 34 6PZ 0.00243 0.01147 -0.00952 -0.00444 -0.00573 35 7D 0 0.01132 0.00105 -0.00202 0.00101 -0.00289 36 7D+1 0.00481 0.01556 0.00048 0.00305 0.00164 37 7D-1 -0.01102 -0.00187 -0.00409 0.00011 0.00145 38 7D+2 -0.00264 0.00136 0.00092 -0.00137 -0.00006 39 7D-2 0.00561 -0.00137 -0.00004 0.00140 -0.00022 40 8D 0 0.00300 0.00036 -0.00012 0.00024 0.00034 41 8D+1 0.00236 0.00339 0.00000 -0.00038 0.00048 42 8D-1 -0.00276 -0.00109 -0.00022 -0.00001 -0.00006 43 8D+2 -0.00036 0.00020 -0.00023 -0.00051 0.00050 44 8D-2 0.00197 0.00002 0.00000 -0.00008 0.00002 45 3 Cu 1S -0.00002 -0.00007 -0.00025 -0.00041 -0.00006 46 2S -0.00895 -0.01329 -0.00216 -0.00528 -0.00399 47 3S 0.03266 0.01199 -0.01521 -0.03198 0.00505 48 4PX -0.00039 -0.00160 0.00041 -0.00014 0.00024 49 4PY -0.00159 -0.00019 -0.00038 -0.00017 -0.00001 50 4PZ 0.00000 0.00097 -0.00001 0.00060 -0.00014 51 5PX 0.00832 0.00377 -0.00107 -0.00411 0.00133 52 5PY 0.00101 0.00088 0.00062 -0.00240 -0.00100 53 5PZ 0.01355 0.00688 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8D+1 0.00103 0.00067 0.00031 -0.00253 -0.01348 42 8D-1 -0.00076 -0.00030 0.00009 -0.00354 -0.03112 43 8D+2 0.00011 -0.00013 0.00000 -0.00115 -0.01416 44 8D-2 0.00061 0.00007 0.00025 0.00227 0.02542 45 3 Cu 1S 0.00002 0.00003 -0.00093 -0.00316 -0.00264 46 2S -0.00263 -0.00538 -0.00331 0.05002 -0.04669 47 3S 0.01132 0.00408 -0.00599 0.01508 -0.08212 48 4PX -0.00025 -0.00040 -0.00024 -0.00945 -0.03088 49 4PY -0.00030 0.00000 0.00028 0.00219 -0.00984 50 4PZ 0.00004 0.00023 -0.00040 -0.00503 -0.00696 51 5PX 0.00300 0.00093 -0.00205 0.01981 -0.02052 52 5PY 0.00013 0.00035 -0.00035 -0.00381 -0.00222 53 5PZ 0.00457 0.00238 -0.00141 0.00239 -0.01905 54 6PX 0.00285 0.00449 -0.00078 -0.00120 -0.01615 55 6PY 0.00447 0.00434 0.00077 0.00390 0.01010 56 6PZ -0.00301 0.00145 -0.00104 0.00856 -0.00581 57 7D 0 -0.00002 0.00038 -0.00143 -0.01040 -0.03154 58 7D+1 0.00060 -0.00171 -0.00015 0.01087 0.06706 59 7D-1 -0.00257 0.00005 0.00048 0.00653 -0.00575 60 7D+2 0.00020 -0.00071 0.00172 0.02215 0.09549 61 7D-2 -0.00070 -0.00016 0.00228 0.02718 0.04699 62 8D 0 0.00020 0.00011 -0.00052 -0.00396 -0.01077 63 8D+1 0.00024 -0.00083 -0.00014 0.00419 0.02212 64 8D-1 -0.00095 0.00012 0.00019 0.00229 -0.00195 65 8D+2 0.00014 -0.00022 0.00063 0.00756 0.03195 66 8D-2 -0.00025 0.00002 0.00080 0.00849 0.01570 67 4 Cu 1S -0.00105 0.00015 -0.00151 -0.00268 0.00380 68 2S -0.01336 -0.00512 -0.00428 0.05014 -0.03677 69 3S -0.04153 -0.00982 -0.00291 0.00790 0.00382 70 4PX -0.00141 0.00282 0.00003 -0.00387 0.00828 71 4PY 0.00288 0.00122 -0.00111 -0.01473 -0.00218 72 4PZ 0.00113 0.00051 0.00137 0.01378 0.01207 73 5PX 0.01154 -0.01220 0.00075 0.00798 -0.00474 74 5PY -0.02496 -0.01861 -0.00095 0.00889 -0.01426 75 5PZ -0.00613 -0.00196 0.00225 -0.02387 0.00304 76 6PX 0.00225 -0.00363 -0.00018 0.00345 0.00184 77 6PY 0.00615 -0.00126 0.00040 0.01338 0.01199 78 6PZ 0.00592 0.00245 0.00060 0.01072 0.01290 79 7D 0 -0.00193 -0.00074 -0.00077 -0.00651 0.06695 80 7D+1 0.00014 0.00046 -0.00025 0.00876 0.03613 81 7D-1 0.00015 0.00138 -0.00017 -0.02344 -0.10890 82 7D+2 -0.00413 -0.00404 -0.00116 -0.01618 -0.06639 83 7D-2 -0.00139 0.00359 0.00163 0.02392 -0.00379 84 8D 0 -0.00052 -0.00035 -0.00026 -0.00307 0.02191 85 8D+1 -0.00012 -0.00022 -0.00012 0.00308 0.01268 86 8D-1 -0.00004 0.00058 -0.00003 -0.00684 -0.03662 87 8D+2 -0.00111 -0.00078 -0.00040 -0.00724 -0.02235 88 8D-2 0.00088 0.00001 0.00048 0.00904 -0.00090 89 5 Cu 1S -0.00001 0.00045 -0.00112 -0.00347 -0.00035 90 2S 0.00448 0.00422 -0.00219 0.09582 -0.03602 91 3S -0.00561 0.00875 -0.00253 0.03026 -0.11451 92 4PX -0.00002 0.00004 0.00068 0.00866 0.01449 93 4PY 0.00033 0.00014 0.00004 -0.00575 -0.02544 94 4PZ -0.00023 0.00018 -0.00049 -0.00360 0.00040 95 5PX 0.00233 0.00023 0.00003 -0.00896 0.02021 96 5PY -0.00061 0.00028 -0.00086 0.01258 -0.01778 97 5PZ -0.00183 0.00041 0.00035 0.00097 -0.00639 98 6PX -0.00423 -0.00343 0.00079 0.00268 0.02015 99 6PY -0.00791 -0.00422 -0.00086 -0.01538 -0.03070 100 6PZ 0.00166 0.00301 -0.00016 0.00447 -0.00094 101 7D 0 0.00014 0.00242 -0.00115 -0.02294 -0.08732 102 7D+1 -0.00071 -0.00011 0.00003 -0.00249 -0.03674 103 7D-1 0.00225 0.00208 -0.00091 -0.00466 0.03499 104 7D+2 0.00017 -0.00064 -0.00171 -0.02048 -0.01248 105 7D-2 -0.00144 0.00001 -0.00117 -0.03218 -0.15607 106 8D 0 -0.00014 0.00092 -0.00074 -0.00821 -0.03003 107 8D+1 -0.00027 0.00005 -0.00017 -0.00140 -0.01296 108 8D-1 0.00101 0.00102 -0.00028 -0.00120 0.01168 109 8D+2 0.00007 -0.00033 -0.00071 -0.00656 -0.00437 110 8D-2 -0.00061 -0.00005 -0.00094 -0.01179 -0.05341 111 6 Cu 1S 0.00002 -0.00036 -0.00152 -0.00273 0.00377 112 2S 0.00012 -0.00194 -0.00432 0.04967 -0.03691 113 3S 0.00735 -0.02398 -0.00303 0.00706 0.00415 114 4PX -0.00115 -0.00082 -0.00075 -0.00803 -0.00559 115 4PY 0.00084 0.00003 -0.00158 -0.01712 -0.01079 116 4PZ -0.00043 0.00021 0.00026 0.00776 -0.00851 117 5PX 0.00524 0.00090 -0.00125 0.02016 0.00051 118 5PY -0.00003 -0.00234 -0.00219 0.01595 -0.01110 119 5PZ 0.00201 -0.00426 -0.00066 -0.00608 0.01047 120 6PX 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0.01221 -0.01269 140 5PY 0.01226 -0.00140 -0.00018 0.00355 0.00067 141 5PZ 0.01083 0.01232 0.00066 -0.00972 0.00841 142 6PX 0.00360 -0.00152 0.00058 -0.00326 -0.00821 143 6PY 0.00258 -0.00509 -0.00041 -0.00539 -0.00446 144 6PZ -0.00252 -0.00431 -0.00020 0.00460 0.00768 145 7D 0 0.00008 0.00104 0.00044 -0.00391 0.00347 146 7D+1 -0.00063 -0.00143 -0.00056 -0.03432 -0.13561 147 7D-1 -0.00211 -0.00038 -0.00067 -0.01638 0.01935 148 7D+2 0.00145 -0.00163 0.00020 0.00949 0.12224 149 7D-2 -0.00477 -0.00236 0.00116 0.00697 0.00028 150 8D 0 -0.00019 0.00073 0.00018 -0.00084 0.00101 151 8D+1 -0.00024 0.00034 -0.00033 -0.01139 -0.04632 152 8D-1 0.00004 -0.00019 -0.00022 -0.00522 0.00678 153 8D+2 -0.00037 0.00076 0.00021 0.00361 0.04174 154 8D-2 -0.00099 -0.00132 0.00045 0.00286 -0.00031 155 8 C 1S -0.00159 -0.00013 -0.00086 0.01182 0.00229 156 2S 0.00319 0.00122 0.00147 -0.02059 -0.00321 157 3S 0.00402 -0.00680 0.00309 -0.06805 -0.00851 158 4PX 0.00358 0.00190 0.00007 0.00281 -0.00519 159 4PY 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-0.00003 -0.01100 -0.01314 133 7 Cu 1S 0.00213 0.00061 -0.00170 0.00140 -0.00066 134 2S 0.02082 -0.00423 -0.01227 -0.03783 0.01842 135 3S 0.00428 -0.00305 -0.00146 -0.00001 0.01217 136 4PX 0.00139 -0.00002 0.00110 0.00140 -0.00202 137 4PY 0.00053 0.00044 0.00073 -0.00249 -0.00249 138 4PZ 0.00087 0.00110 0.00193 -0.00522 -0.00096 139 5PX -0.00128 0.00091 -0.00488 0.00534 0.00169 140 5PY 0.00030 -0.00112 -0.00311 0.00069 0.00139 141 5PZ -0.00464 -0.00349 -0.00336 0.00392 0.00315 142 6PX 0.00189 0.00309 0.00725 0.00810 0.00113 143 6PY -0.00051 0.00496 0.00436 0.00035 0.00183 144 6PZ 0.00870 0.00192 0.00779 -0.00238 0.00041 145 7D 0 0.00188 -0.00004 0.00434 0.00285 0.00038 146 7D+1 -0.01519 0.00104 0.00814 0.05850 -0.00230 147 7D-1 -0.00268 0.00507 -0.00039 0.01621 -0.02272 148 7D+2 0.00773 0.00153 -0.00787 -0.03979 -0.02376 149 7D-2 0.00091 -0.00650 -0.00044 -0.01016 0.01648 150 8D 0 0.00087 0.00007 0.00185 0.00110 0.00014 151 8D+1 -0.00321 0.00022 0.00124 0.02011 -0.00111 152 8D-1 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0.02340 0.00080 -0.04962 92 4PX -0.00184 0.00253 -0.00491 -0.00583 -0.00459 93 4PY -0.00249 -0.00637 0.01213 -0.00425 0.00794 94 4PZ -0.00196 -0.00496 -0.00552 -0.00320 0.00374 95 5PX 0.00250 0.00760 -0.00706 -0.00101 0.01119 96 5PY 0.00222 -0.00202 0.00614 -0.00033 -0.02717 97 5PZ 0.00114 -0.00309 0.00312 0.00275 -0.02061 98 6PX 0.00090 -0.00930 0.00138 -0.00163 0.00987 99 6PY -0.00331 -0.01399 0.00856 0.00155 0.00014 100 6PZ 0.00123 0.00488 -0.00918 -0.01049 0.02253 101 7D 0 -0.00556 -0.02444 -0.02780 -0.05973 -0.01083 102 7D+1 -0.02596 0.00601 -0.01103 -0.00522 -0.00590 103 7D-1 0.05063 0.00963 0.01310 0.04309 0.00607 104 7D+2 0.00481 -0.01223 -0.00138 -0.00262 -0.00175 105 7D-2 0.01899 0.05379 0.00909 0.02292 -0.00609 106 8D 0 -0.00188 -0.00814 -0.00921 -0.01986 -0.00331 107 8D+1 -0.00856 0.00245 -0.00397 -0.00194 -0.00017 108 8D-1 0.01682 0.00295 0.00463 0.01443 0.00039 109 8D+2 0.00150 -0.00464 -0.00001 -0.00069 -0.00059 110 8D-2 0.00654 0.01804 0.00290 0.00756 -0.00266 111 6 Cu 1S 0.00060 -0.00202 0.00091 0.00087 0.00098 112 2S -0.01878 0.01459 0.01312 0.00298 0.00219 113 3S -0.00054 0.00316 0.02616 0.02449 -0.06089 114 4PX -0.00084 0.01302 -0.00303 0.00268 0.00341 115 4PY -0.00039 -0.00579 -0.00040 -0.00344 0.00684 116 4PZ -0.00359 -0.00239 0.00173 -0.00134 0.00111 117 5PX -0.00087 0.01444 -0.00235 0.00155 -0.01619 118 5PY -0.00284 -0.00088 0.01253 0.00456 -0.03307 119 5PZ 0.00734 0.00250 -0.00301 0.00004 -0.00838 120 6PX 0.00096 -0.01568 0.00739 -0.00075 -0.00016 121 6PY -0.00201 0.00514 0.00143 0.00444 -0.00552 122 6PZ 0.00101 -0.00728 0.00487 0.00526 -0.01542 123 7D 0 -0.01527 -0.00175 0.01383 -0.00875 -0.01377 124 7D+1 0.00803 0.00987 -0.01505 -0.01027 -0.00227 125 7D-1 0.00838 -0.00405 -0.01123 -0.03282 0.00307 126 7D+2 -0.00179 -0.00574 0.00682 0.00410 -0.00363 127 7D-2 -0.00111 0.01322 0.00631 0.02052 0.00555 128 8D 0 -0.00507 0.00001 0.00438 -0.00291 -0.00322 129 8D+1 0.00239 0.00362 -0.00459 -0.00306 -0.00150 130 8D-1 0.00294 -0.00207 -0.00318 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163 5PZ 0.00011 -0.00004 0.00087 0.00012 -0.00003 164 9 O 1S 0.00006 0.00018 -0.00011 0.00225 -0.00251 165 2S 0.00007 -0.00068 0.00023 -0.00443 0.00540 166 3S -0.00140 0.00108 0.00050 -0.00792 0.00595 167 4PX 0.00129 -0.00063 0.00181 -0.00179 -0.00208 168 4PY 0.00021 -0.00178 0.00208 0.00878 0.00279 169 4PZ 0.00144 0.00264 0.00150 -0.00542 -0.00167 170 5PX 0.00015 0.00131 0.00055 -0.00113 -0.00099 171 5PY -0.00051 -0.00128 0.00164 0.00216 0.00097 172 5PZ 0.00130 0.00043 0.00074 -0.00142 -0.00054 141 142 143 144 145 141 5PZ 0.03612 142 6PX -0.00305 0.01369 143 6PY 0.00054 0.00220 0.00848 144 6PZ 0.00263 0.00667 0.00543 0.01813 145 7D 0 0.04378 0.03745 0.00892 0.07039 0.74989 146 7D+1 -0.02636 -0.01597 -0.00708 -0.02404 -0.00416 147 7D-1 0.02286 -0.01812 0.01154 0.01780 0.00130 148 7D+2 -0.00417 -0.04038 -0.01969 -0.01056 0.00086 149 7D-2 -0.00799 -0.00819 -0.04254 -0.01851 0.00047 150 8D 0 0.01446 0.01263 0.00310 0.02379 0.24786 151 8D+1 -0.00831 -0.00534 -0.00247 -0.00819 -0.00122 152 8D-1 0.00745 -0.00603 0.00372 0.00612 0.00049 153 8D+2 -0.00167 -0.01370 -0.00672 -0.00355 -0.00084 154 8D-2 -0.00261 -0.00285 -0.01408 -0.00629 -0.00041 155 8 C 1S -0.00064 -0.00103 0.00388 -0.00084 -0.00306 156 2S 0.00076 0.00289 -0.01098 0.00252 0.00695 157 3S 0.00428 0.00164 -0.00498 0.00060 0.01884 158 4PX 0.00127 0.00240 0.00026 0.00119 0.00479 159 4PY 0.00777 -0.00979 0.01480 0.00183 0.00834 160 4PZ -0.00142 0.00536 -0.00410 0.00281 -0.00060 161 5PX -0.00072 0.00133 -0.00012 0.00116 -0.00053 162 5PY 0.00119 0.00219 -0.00051 -0.00009 -0.00123 163 5PZ -0.00111 0.00014 0.00157 0.00211 -0.00085 164 9 O 1S -0.00049 0.00442 -0.00534 -0.00061 0.00075 165 2S 0.00077 -0.00883 0.01055 0.00127 -0.00171 166 3S 0.00300 -0.01234 0.01754 0.00067 -0.00465 167 4PX -0.00102 -0.00087 -0.00133 0.00372 -0.00986 168 4PY -0.00934 0.01716 -0.02470 0.00087 -0.00668 169 4PZ -0.00033 -0.00400 0.01320 0.00085 -0.00463 170 5PX -0.00011 -0.00133 -0.00007 0.00137 -0.00604 171 5PY -0.00278 0.00467 -0.00658 0.00009 -0.00335 172 5PZ -0.00086 -0.00060 0.00328 -0.00032 -0.00305 146 147 148 149 150 146 7D+1 0.74049 147 7D-1 -0.00390 0.74868 148 7D+2 0.00051 0.00508 0.75389 149 7D-2 -0.00061 -0.00175 0.00162 0.74954 150 8D 0 -0.00117 0.00023 -0.00046 -0.00054 0.08203 151 8D+1 0.24545 -0.00052 -0.00021 0.00055 -0.00034 152 8D-1 -0.00117 0.24605 0.00160 -0.00080 0.00010 153 8D+2 -0.00077 0.00133 0.24786 0.00044 -0.00052 154 8D-2 0.00059 -0.00065 0.00016 0.24670 -0.00037 155 8 C 1S 0.00128 0.00012 -0.00320 -0.00490 -0.00122 156 2S -0.00409 0.00144 0.00958 0.01002 0.00295 157 3S -0.00508 -0.00493 0.01407 0.03323 0.00630 158 4PX 0.00083 -0.00116 0.00058 0.00218 0.00185 159 4PY -0.00391 -0.00069 0.00778 0.00992 0.00230 160 4PZ 0.00057 -0.00102 -0.00399 -0.00921 -0.00021 161 5PX -0.00060 0.00706 0.00217 -0.00143 -0.00009 162 5PY 0.00570 -0.00410 -0.01105 0.00273 -0.00045 163 5PZ -0.00459 0.00207 -0.00048 0.00303 -0.00035 164 9 O 1S -0.00019 -0.00002 0.00070 0.00122 0.00005 165 2S -0.00012 0.00010 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0.02548 -0.00445 0.02216 0.14003 -0.00180 171 172 171 5PY 0.03435 172 5PZ 0.01464 0.05590 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cu 1S 2.01125 2 2S -0.00454 0.39189 3 3S 0.00140 0.15052 0.35583 4 4PX 0.00000 0.00000 0.00000 1.99206 5 4PY 0.00000 0.00000 0.00000 0.00000 1.99234 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00467 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00555 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 -0.00051 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.00017 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 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62 8D 0 0.00000 -0.00006 0.00011 0.00000 0.00000 63 8D+1 0.00000 -0.00008 -0.00115 0.00000 0.00000 64 8D-1 0.00000 -0.00002 -0.00033 0.00000 0.00000 65 8D+2 0.00000 0.00000 0.00017 0.00000 0.00000 66 8D-2 0.00000 -0.00002 -0.00022 0.00000 0.00000 67 4 Cu 1S 0.00000 -0.00022 -0.00044 0.00000 0.00000 68 2S -0.00030 0.03784 0.02528 0.00001 -0.00058 69 3S -0.00058 -0.00632 -0.07735 -0.00004 -0.00119 70 4PX 0.00000 -0.00004 -0.00002 0.00000 0.00000 71 4PY 0.00000 -0.00171 -0.00062 0.00000 0.00000 72 4PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 73 5PX -0.00004 0.00122 0.00011 -0.00022 -0.00001 74 5PY 0.00011 0.04772 -0.00265 0.00001 -0.00055 75 5PZ 0.00002 0.00090 0.00073 0.00001 0.00002 76 6PX 0.00002 -0.00014 0.00096 0.00020 -0.00002 77 6PY -0.00054 -0.01400 -0.02782 0.00000 0.00001 78 6PZ -0.00002 0.00042 0.00034 0.00000 0.00001 79 7D 0 0.00000 0.00012 0.00007 0.00000 0.00000 80 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 81 7D-1 0.00000 0.00014 0.00012 0.00000 0.00000 82 7D+2 0.00000 0.00059 0.00043 0.00000 0.00000 83 7D-2 0.00000 -0.00010 0.00002 0.00000 0.00000 84 8D 0 0.00000 0.00043 0.00037 0.00000 0.00001 85 8D+1 0.00000 -0.00001 0.00001 0.00000 0.00000 86 8D-1 0.00001 0.00055 0.00059 0.00000 -0.00003 87 8D+2 0.00003 0.00236 0.00215 -0.00001 0.00000 88 8D-2 0.00000 -0.00039 0.00007 -0.00004 -0.00002 89 5 Cu 1S 0.00000 0.00000 0.00002 0.00000 0.00000 90 2S 0.00000 -0.00139 0.00102 0.00000 0.00000 91 3S 0.00002 0.00208 0.01230 0.00001 0.00005 92 4PX 0.00000 0.00000 0.00001 0.00000 0.00000 93 4PY 0.00000 0.00000 0.00005 0.00000 0.00000 94 4PZ 0.00000 0.00000 0.00007 0.00000 0.00000 95 5PX 0.00000 -0.00003 0.00108 0.00000 0.00000 96 5PY 0.00000 0.00126 0.00098 0.00000 0.00000 97 5PZ 0.00000 0.00117 0.00115 0.00001 0.00001 98 6PX -0.00002 0.00142 -0.00031 -0.00001 0.00000 99 6PY 0.00009 0.00245 0.00928 0.00003 0.00002 100 6PZ 0.00002 0.00410 0.00825 0.00002 -0.00002 101 7D 0 0.00000 0.00000 0.00001 0.00000 0.00000 102 7D+1 0.00000 0.00000 -0.00005 0.00000 0.00000 103 7D-1 0.00000 -0.00001 -0.00028 0.00000 0.00000 104 7D+2 0.00000 0.00000 -0.00007 0.00000 0.00000 105 7D-2 0.00000 -0.00001 0.00001 0.00000 0.00000 106 8D 0 0.00000 0.00000 0.00007 0.00000 0.00000 107 8D+1 0.00000 -0.00006 -0.00030 0.00000 0.00000 108 8D-1 0.00000 -0.00013 -0.00154 0.00000 0.00000 109 8D+2 0.00000 -0.00003 -0.00038 0.00000 0.00000 110 8D-2 0.00000 -0.00007 0.00005 0.00000 0.00000 111 6 Cu 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 112 2S 0.00000 -0.00233 0.00230 0.00000 0.00001 113 3S 0.00004 0.00114 0.01145 0.00000 0.00013 114 4PX 0.00000 0.00000 0.00001 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00009 0.00000 0.00000 116 4PZ 0.00000 -0.00001 0.00004 0.00000 0.00000 117 5PX 0.00000 -0.00015 0.00063 0.00000 0.00000 118 5PY -0.00001 -0.00208 0.00250 0.00000 0.00000 119 5PZ 0.00000 0.00246 0.00122 0.00000 0.00002 120 6PX 0.00002 0.00065 0.00169 0.00002 0.00002 121 6PY 0.00011 0.00893 0.01176 0.00001 0.00004 122 6PZ -0.00007 -0.00363 -0.00193 0.00001 -0.00006 123 7D 0 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0.00000 -0.00004 168 4PY 0.00000 0.00000 0.00000 0.00000 -0.00359 169 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00084 170 5PX 0.00000 0.00000 0.00000 0.00000 -0.00002 171 5PY 0.00000 0.00000 0.00000 0.00001 -0.00198 172 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00046 156 157 158 159 160 156 2S 0.45391 157 3S 0.28252 0.42608 158 4PX 0.00000 0.00000 0.39776 159 4PY 0.00000 0.00000 0.00000 0.58026 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.51934 161 5PX 0.00000 0.00000 0.05844 0.00000 0.00000 162 5PY 0.00000 0.00000 0.00000 0.02348 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.06927 164 9 O 1S -0.00033 0.00266 -0.00003 -0.00329 -0.00076 165 2S 0.00341 -0.03204 0.00044 0.04250 0.00983 166 3S -0.02718 -0.06642 -0.00008 -0.00393 -0.00093 167 4PX 0.00055 0.00036 0.05638 0.00411 -0.00059 168 4PY 0.05895 0.00197 0.00411 0.08059 0.06014 169 4PZ 0.01347 0.00168 -0.00059 0.06014 0.01015 170 5PX 0.00017 0.00046 0.04994 0.00210 -0.00091 171 5PY 0.02131 -0.00550 0.00203 0.00565 0.01726 172 5PZ 0.00479 0.00065 -0.00092 0.01749 0.01200 161 162 163 164 165 161 5PX 0.03818 162 5PY 0.00000 0.04130 163 5PZ 0.00000 0.00000 0.05567 164 9 O 1S -0.00001 0.00023 0.00000 2.11783 165 2S 0.00015 0.00217 0.00095 -0.06975 0.59227 166 3S 0.00026 0.00955 0.00287 -0.04650 0.42015 167 4PX 0.01451 0.00012 -0.00023 0.00000 0.00000 168 4PY 0.00021 0.00147 -0.00002 0.00000 0.00000 169 4PZ -0.00021 -0.00033 0.00775 0.00000 0.00000 170 5PX 0.01373 0.00031 -0.00042 0.00000 0.00000 171 5PY 0.00040 0.00142 -0.00025 0.00000 0.00000 172 5PZ -0.00040 -0.00061 0.00098 0.00000 0.00000 166 167 168 169 170 166 3S 0.54304 167 4PX 0.00000 0.83544 168 4PY 0.00000 0.00000 0.82545 169 4PZ 0.00000 0.00000 0.00000 0.87806 170 5PX 0.00000 0.17798 0.00000 0.00000 0.15378 171 5PY 0.00000 0.00000 0.11327 0.00000 0.00000 172 5PZ 0.00000 0.00000 0.00000 0.17762 0.00000 171 172 171 5PY 0.07492 172 5PZ 0.00000 0.15552 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 Cu 1S 2.00542 1.00271 1.00271 0.00000 2 2S 0.72433 0.37993 0.34439 0.03554 3 3S 0.32836 0.17420 0.15415 0.02005 4 4PX 1.99487 0.99743 0.99744 -0.00001 5 4PY 1.99452 0.99725 0.99727 -0.00002 6 4PZ 1.99466 0.99733 0.99734 -0.00001 7 5PX 0.06382 0.03185 0.03198 -0.00013 8 5PY 0.06832 0.04185 0.02646 0.01539 9 5PZ 0.05259 0.02651 0.02608 0.00043 10 6PX -0.00782 -0.00435 -0.00347 -0.00088 11 6PY 0.00786 0.00266 0.00521 -0.00255 12 6PZ 0.01598 0.00862 0.00736 0.00126 13 7D 0 1.63469 0.81710 0.81759 -0.00050 14 7D+1 1.66091 0.83019 0.83072 -0.00053 15 7D-1 1.65433 0.82685 0.82748 -0.00062 16 7D+2 1.63741 0.81857 0.81884 -0.00027 17 7D-2 1.65188 0.82550 0.82638 -0.00088 18 8D 0 0.32459 0.16257 0.16202 0.00054 19 8D+1 0.32156 0.16103 0.16053 0.00050 20 8D-1 0.32324 0.16191 0.16132 0.00059 21 8D+2 0.32541 0.16298 0.16243 0.00056 22 8D-2 0.32370 0.16219 0.16151 0.00068 23 2 Cu 1S 2.00380 1.00190 1.00190 -0.00001 24 2S 0.59924 0.29896 0.30028 -0.00132 25 3S -0.22031 -0.10984 -0.11047 0.00063 26 4PX 1.99507 0.99754 0.99753 0.00000 27 4PY 1.99464 0.99732 0.99732 0.00000 28 4PZ 1.99487 0.99744 0.99743 0.00002 29 5PX 0.24045 0.12088 0.11957 0.00130 30 5PY 0.13766 0.07056 0.06710 0.00345 31 5PZ 0.20192 0.10466 0.09726 0.00739 32 6PX -0.00424 0.00005 -0.00428 0.00433 33 6PY -0.00323 0.00023 -0.00346 0.00369 34 6PZ -0.03604 -0.01448 -0.02156 0.00708 35 7D 0 1.65374 0.82660 0.82714 -0.00054 36 7D+1 1.63723 0.81896 0.81827 0.00069 37 7D-1 1.64421 0.82285 0.82136 0.00149 38 7D+2 1.64912 0.82546 0.82366 0.00180 39 7D-2 1.64216 0.82104 0.82112 -0.00008 40 8D 0 0.31625 0.15819 0.15806 0.00014 41 8D+1 0.32014 0.15999 0.16016 -0.00017 42 8D-1 0.31960 0.15964 0.15996 -0.00032 43 8D+2 0.31785 0.15872 0.15913 -0.00041 44 8D-2 0.32044 0.16021 0.16023 -0.00001 45 3 Cu 1S 2.00542 1.00271 1.00271 0.00000 46 2S 0.72406 0.38189 0.34217 0.03972 47 3S 0.32794 0.17547 0.15247 0.02300 48 4PX 1.99467 0.99733 0.99734 -0.00001 49 4PY 1.99476 0.99738 0.99738 -0.00001 50 4PZ 1.99463 0.99731 0.99732 -0.00002 51 5PX 0.06875 0.03557 0.03318 0.00239 52 5PY 0.04442 0.02743 0.01699 0.01045 53 5PZ 0.07265 0.03849 0.03416 0.00433 54 6PX 0.01637 0.00885 0.00752 0.00133 55 6PY -0.02000 -0.01408 -0.00591 -0.00817 56 6PZ 0.02028 0.01252 0.00776 0.00475 57 7D 0 1.63921 0.81913 0.82008 -0.00095 58 7D+1 1.65192 0.82562 0.82631 -0.00069 59 7D-1 1.64974 0.82451 0.82523 -0.00073 60 7D+2 1.65278 0.82651 0.82628 0.00023 61 7D-2 1.64543 0.82222 0.82321 -0.00100 62 8D 0 0.32505 0.16287 0.16218 0.00069 63 8D+1 0.32382 0.16220 0.16162 0.00058 64 8D-1 0.32460 0.16266 0.16194 0.00072 65 8D+2 0.32201 0.16124 0.16077 0.00048 66 8D-2 0.32286 0.16181 0.16105 0.00076 67 4 Cu 1S 2.00140 1.00068 1.00072 -0.00004 68 2S 0.59113 0.32685 0.26428 0.06257 69 3S 0.06193 0.03626 0.02567 0.01060 70 4PX 1.99512 0.99754 0.99758 -0.00004 71 4PY 1.99568 0.99795 0.99774 0.00021 72 4PZ 1.99463 0.99733 0.99731 0.00002 73 5PX 0.15941 0.08078 0.07863 0.00214 74 5PY 0.24756 0.14259 0.10496 0.03763 75 5PZ 0.17601 0.09809 0.07792 0.02017 76 6PX -0.00161 0.00145 -0.00306 0.00452 77 6PY 0.02181 0.00129 0.02052 -0.01922 78 6PZ -0.01288 -0.00530 -0.00758 0.00228 79 7D 0 1.65259 0.82636 0.82623 0.00013 80 7D+1 1.66297 0.83153 0.83144 0.00009 81 7D-1 1.64685 0.82400 0.82285 0.00115 82 7D+2 1.61392 0.80545 0.80847 -0.00301 83 7D-2 1.63128 0.81482 0.81646 -0.00163 84 8D 0 0.30855 0.15490 0.15365 0.00126 85 8D+1 0.30957 0.15524 0.15433 0.00091 86 8D-1 0.31353 0.15692 0.15660 0.00032 87 8D+2 0.32077 0.16116 0.15961 0.00155 88 8D-2 0.30959 0.15538 0.15421 0.00118 89 5 Cu 1S 2.00542 1.00271 1.00271 -0.00001 90 2S 0.69488 0.34622 0.34866 -0.00245 91 3S 0.27663 0.13408 0.14255 -0.00847 92 4PX 1.99434 0.99718 0.99716 0.00001 93 4PY 1.99463 0.99732 0.99731 0.00000 94 4PZ 1.99470 0.99736 0.99734 0.00002 95 5PX 0.05472 0.02888 0.02584 0.00303 96 5PY 0.04114 0.02104 0.02010 0.00094 97 5PZ 0.05166 0.02905 0.02261 0.00644 98 6PX 0.03051 0.01531 0.01520 0.00011 99 6PY -0.01714 -0.00813 -0.00901 0.00088 100 6PZ 0.01040 0.00552 0.00488 0.00064 101 7D 0 1.64396 0.82418 0.81978 0.00441 102 7D+1 1.65573 0.82774 0.82800 -0.00026 103 7D-1 1.66109 0.83074 0.83035 0.00039 104 7D+2 1.64419 0.82208 0.82211 -0.00003 105 7D-2 1.64320 0.82224 0.82096 0.00129 106 8D 0 0.32440 0.16177 0.16263 -0.00086 107 8D+1 0.32348 0.16173 0.16175 -0.00002 108 8D-1 0.32267 0.16124 0.16143 -0.00020 109 8D+2 0.32505 0.16249 0.16257 -0.00008 110 8D-2 0.32640 0.16300 0.16340 -0.00040 111 6 Cu 1S 2.00147 1.00071 1.00075 -0.00004 112 2S 0.59351 0.32922 0.26429 0.06494 113 3S 0.06405 0.03798 0.02607 0.01192 114 4PX 1.99508 0.99752 0.99756 -0.00004 115 4PY 1.99485 0.99753 0.99731 0.00022 116 4PZ 1.99548 0.99774 0.99774 0.00000 117 5PX 0.22099 0.11266 0.10833 0.00433 118 5PY 0.19144 0.12602 0.06542 0.06060 119 5PZ 0.16971 0.08182 0.08789 -0.00607 120 6PX -0.02496 -0.01202 -0.01294 0.00092 121 6PY 0.00191 -0.01037 0.01228 -0.02265 122 6PZ 0.02767 0.01724 0.01043 0.00681 123 7D 0 1.65413 0.82611 0.82802 -0.00192 124 7D+1 1.64298 0.82160 0.82138 0.00023 125 7D-1 1.60512 0.80281 0.80231 0.00050 126 7D+2 1.65320 0.82612 0.82709 -0.00097 127 7D-2 1.65219 0.82461 0.82758 -0.00297 128 8D 0 0.30650 0.15376 0.15274 0.00102 129 8D+1 0.31449 0.15743 0.15706 0.00036 130 8D-1 0.31755 0.15938 0.15817 0.00121 131 8D+2 0.31276 0.15704 0.15572 0.00132 132 8D-2 0.31125 0.15651 0.15474 0.00177 133 7 Cu 1S 2.00459 1.00229 1.00230 -0.00001 134 2S 0.61908 0.30715 0.31193 -0.00478 135 3S 0.03640 0.01405 0.02236 -0.00831 136 4PX 1.99440 0.99720 0.99719 0.00001 137 4PY 1.99460 0.99730 0.99730 0.00001 138 4PZ 1.99492 0.99747 0.99745 0.00002 139 5PX 0.11522 0.05875 0.05647 0.00228 140 5PY 0.07740 0.03900 0.03840 0.00059 141 5PZ 0.17001 0.08752 0.08249 0.00503 142 6PX 0.00325 0.00205 0.00120 0.00084 143 6PY -0.00473 -0.00189 -0.00284 0.00095 144 6PZ -0.00393 -0.00125 -0.00268 0.00143 145 7D 0 1.65208 0.82706 0.82502 0.00204 146 7D+1 1.63160 0.81587 0.81573 0.00014 147 7D-1 1.64953 0.82605 0.82348 0.00258 148 7D+2 1.65828 0.82946 0.82882 0.00064 149 7D-2 1.65061 0.82607 0.82453 0.00154 150 8D 0 0.32096 0.16020 0.16076 -0.00056 151 8D+1 0.32427 0.16206 0.16220 -0.00014 152 8D-1 0.32121 0.16030 0.16090 -0.00060 153 8D+2 0.31939 0.15958 0.15981 -0.00024 154 8D-2 0.32029 0.15991 0.16038 -0.00047 155 8 C 1S 1.99839 0.99918 0.99921 -0.00002 156 2S 0.82263 0.41442 0.40821 0.00621 157 3S 0.61812 0.31250 0.30562 0.00688 158 4PX 0.61121 0.33679 0.27442 0.06237 159 4PY 0.85116 0.43553 0.41563 0.01991 160 4PZ 0.76245 0.44669 0.31575 0.13094 161 5PX 0.15800 0.09232 0.06568 0.02664 162 5PY 0.06831 0.03849 0.02983 0.00866 163 5PZ 0.17356 0.11489 0.05867 0.05622 164 9 O 1S 1.99923 0.99960 0.99962 -0.00002 165 2S 0.97891 0.49352 0.48539 0.00814 166 3S 0.86262 0.43042 0.43220 -0.00178 167 4PX 1.08673 0.57971 0.50702 0.07269 168 4PY 1.13562 0.58096 0.55467 0.02629 169 4PZ 1.14146 0.64018 0.50128 0.13890 170 5PX 0.38624 0.19482 0.19142 0.00340 171 5PY 0.21915 0.10787 0.11128 -0.00341 172 5PZ 0.34695 0.17808 0.16887 0.00922 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cu 19.001721 -0.095430 0.059821 0.007653 0.066533 0.049274 2 Cu -0.095430 19.159888 -0.094208 -0.006014 -0.141320 -0.009179 3 Cu 0.059821 -0.094208 19.001404 0.051389 0.065333 0.002981 4 Cu 0.007653 -0.006014 0.051389 19.004825 -0.005340 -0.079116 5 Cu 0.066533 -0.141320 0.065333 -0.005340 18.916542 -0.007331 6 Cu 0.049274 -0.009179 0.002981 -0.079116 -0.007331 19.018548 7 Cu 0.007683 -0.065918 0.011188 -0.117024 0.104500 -0.116672 8 C 0.000142 -0.020900 0.000217 0.140904 0.018579 0.139902 9 O 0.003217 -0.002345 0.003269 0.002518 -0.015421 0.002981 7 8 9 1 Cu 0.007683 0.000142 0.003217 2 Cu -0.065918 -0.020900 -0.002345 3 Cu 0.011188 0.000217 0.003269 4 Cu -0.117024 0.140904 0.002518 5 Cu 0.104500 0.018579 -0.015421 6 Cu -0.116672 0.139902 0.002981 7 Cu 19.009416 0.025833 -0.009578 8 C 0.025833 5.308764 0.450387 9 O -0.009578 0.450387 7.721871 Mulliken atomic charges: 1 1 Cu -0.100614 2 Cu 0.275426 3 Cu -0.101395 4 Cu 0.000204 5 Cu -0.002076 6 Cu -0.001389 7 Cu 0.150572 8 C -0.063827 9 O -0.156900 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.100614 2 Cu 0.275426 3 Cu -0.101395 4 Cu 0.000204 5 Cu -0.002076 6 Cu -0.001389 7 Cu 0.150572 8 C -0.063827 9 O -0.156900 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Cu 0.081277 0.024652 0.006809 -0.046543 -0.001460 -0.004913 2 Cu 0.024652 0.035814 0.026942 -0.032320 -0.005778 -0.034233 3 Cu 0.006809 0.026942 0.090582 -0.004656 -0.001621 -0.049618 4 Cu -0.046543 -0.032320 -0.004656 0.183481 0.006878 -0.009194 5 Cu -0.001460 -0.005778 -0.001621 0.006878 -0.002650 0.007948 6 Cu -0.004913 -0.034233 -0.049618 -0.009194 0.007948 0.185517 7 Cu 0.011758 0.013685 0.011919 -0.019211 -0.000970 -0.017870 8 C -0.003261 -0.001051 -0.003384 0.064015 0.003409 0.064205 9 O 0.000836 0.001440 0.000866 -0.019686 -0.000360 -0.020371 7 8 9 1 Cu 0.011758 -0.003261 0.000836 2 Cu 0.013685 -0.001051 0.001440 3 Cu 0.011919 -0.003384 0.000866 4 Cu -0.019211 0.064015 -0.019686 5 Cu -0.000970 0.003409 -0.000360 6 Cu -0.017870 0.064205 -0.020371 7 Cu 0.007815 -0.005652 0.001522 8 C -0.005652 0.345323 -0.145794 9 O 0.001522 -0.145794 0.434961 Mulliken atomic spin densities: 1 1 Cu 0.069155 2 Cu 0.029151 3 Cu 0.077840 4 Cu 0.122765 5 Cu 0.005397 6 Cu 0.121472 7 Cu 0.002996 8 C 0.317810 9 O 0.253414 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 3140.9150 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0834 Y= 3.7837 Z= -1.6388 Tot= 4.1242 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.8503 YY= -115.6079 ZZ= -101.6542 XY= -1.1666 XZ= 0.7690 YZ= 8.8887 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.1871 YY= -10.5704 ZZ= 3.3832 XY= -1.1666 XZ= 0.7690 YZ= 8.8887 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -116.2137 YYY= 319.3109 ZZZ= -46.1006 XYY= -32.4220 XXY= 73.4921 XXZ= -18.1980 XZZ= -43.0174 YZZ= 98.8923 YYZ= -45.3818 XYZ= 5.4042 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1076.2028 YYYY= -2033.8251 ZZZZ= -1053.1990 XXXY= 128.5775 XXXZ= -101.3896 YYYX= 160.0755 YYYZ= 181.6899 ZZZX= -67.3306 ZZZY= 57.4062 XXYY= -445.0062 XXZZ= -337.3946 YYZZ= -508.9713 XXYZ= 21.7641 YYXZ= -36.9930 ZZXY= 60.5306 N-N= 1.698747246242D+03 E-N=-7.026760601341D+03 KE= 1.005009750528D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.19450 29.12168 2 O -10.28132 15.96721 3 O -4.32504 2.68509 4 O -4.32488 2.68822 5 O -4.31730 2.68704 6 O -4.30784 2.68690 7 O -4.29898 2.68782 8 O -4.29868 2.68782 9 O -4.28599 2.68736 10 O -2.83535 5.07725 11 O -2.83488 5.08907 12 O -2.83058 5.07668 13 O -2.83020 5.08796 14 O -2.83016 5.08402 15 O -2.82956 5.09173 16 O -2.82508 5.08487 17 O -2.82477 5.08493 18 O -2.82365 5.08677 19 O -2.81632 5.08639 20 O -2.81547 5.08304 21 O -2.81407 5.08830 22 O -2.80826 5.08726 23 O -2.80796 5.08728 24 O -2.80587 5.08972 25 O -2.80556 5.08971 26 O -2.80438 5.09020 27 O -2.80406 5.09031 28 O -2.79557 5.08540 29 O -2.79275 5.08893 30 O -2.79191 5.08991 31 O -1.09477 2.80614 32 O -0.55409 2.24004 33 O -0.44140 2.33515 34 O -0.43761 2.08861 35 O -0.41265 2.07517 36 O -0.36607 3.77413 37 O -0.34007 7.60970 38 O -0.33890 7.37261 39 O -0.32849 7.74380 40 O -0.32178 8.20661 41 O -0.32045 8.24074 42 O -0.32020 8.40173 43 O -0.31455 8.23767 44 O -0.31389 8.61609 45 O -0.31125 8.64015 46 O -0.30424 8.56152 47 O -0.30341 8.67564 48 O -0.30026 8.93145 49 O -0.29978 9.04558 50 O -0.29769 9.13353 51 O -0.29628 9.16344 52 O -0.28816 8.98221 53 O -0.28586 9.37439 54 O -0.28312 9.27049 55 O -0.28234 8.49347 56 O -0.27970 9.22925 57 O -0.27672 9.34459 58 O -0.27631 8.59258 59 O -0.27557 9.31177 60 O -0.27541 9.27244 61 O -0.27471 9.40013 62 O -0.27150 9.03524 63 O -0.27078 9.52075 64 O -0.26579 9.56261 65 O -0.26540 9.26375 66 O -0.26386 9.33558 67 O -0.26343 9.37213 68 O -0.26322 9.16345 69 O -0.26176 9.45683 70 O -0.25860 9.44172 71 O -0.25240 8.22414 72 O -0.21903 2.76731 73 O -0.20560 2.30693 74 O -0.15225 1.94801 75 V -0.09527 1.29164 76 V -0.08999 1.03594 77 V -0.08416 0.96836 78 V -0.06108 1.54211 79 V -0.05984 0.81372 80 V -0.02977 0.78466 81 V -0.01695 0.50116 82 V -0.01263 0.59115 83 V -0.01224 0.67336 84 V 0.00919 0.99671 85 V 0.01380 0.46809 86 V 0.02019 0.49299 87 V 0.02902 0.44395 88 V 0.03068 0.38495 89 V 0.03544 0.44371 90 V 0.03935 0.34592 91 V 0.04214 0.33498 92 V 0.04337 0.35074 93 V 0.04597 0.34710 94 V 0.05502 0.28541 95 V 0.05661 0.35641 96 V 0.05671 0.43297 97 V 0.06587 0.46868 98 V 0.07070 0.39661 99 V 0.07172 0.49317 100 V 0.07725 0.34109 101 V 0.08082 0.28352 102 V 0.08378 0.40594 103 V 0.08750 0.28704 104 V 0.10002 0.42247 105 V 0.10299 0.35537 106 V 0.10665 0.26977 107 V 0.11039 0.68373 108 V 0.12819 1.02301 109 V 0.13835 0.91810 110 V 0.14939 0.90553 111 V 0.18730 1.10594 112 V 0.21667 1.15574 113 V 0.22292 1.25663 114 V 0.22448 1.28760 115 V 0.22935 1.52161 116 V 0.23924 1.20640 117 V 0.25939 1.25880 118 V 0.26421 1.30077 119 V 0.27569 1.36193 120 V 0.29418 1.26730 121 V 0.29844 1.36864 122 V 0.30622 1.54212 123 V 0.41668 1.60479 124 V 0.41832 1.62119 125 V 0.53083 3.15328 126 V 0.62599 4.15413 127 V 0.63906 4.51925 128 V 0.65344 3.47132 129 V 0.66013 3.83885 130 V 0.66365 3.49890 131 V 0.69964 3.81802 132 V 0.70943 4.08451 133 V 0.71188 3.83408 134 V 0.74882 4.38756 135 V 0.75933 3.75155 136 V 0.78262 4.34375 137 V 0.80586 4.34272 138 V 0.81372 3.81795 139 V 0.83442 4.42905 140 V 0.85470 3.92363 141 V 0.86203 4.20044 142 V 0.86945 4.39040 143 V 0.87544 3.37196 144 V 0.87887 4.42029 145 V 0.89931 3.93065 146 V 0.94772 4.05606 147 V 0.96731 3.78982 148 V 0.98763 4.53826 149 V 0.99220 4.50917 150 V 1.03977 4.37637 151 V 1.05036 4.53403 152 V 1.06811 4.37522 153 V 1.10222 4.35154 154 V 1.17577 4.26020 155 V 1.17660 4.36873 156 V 1.18492 4.59588 157 V 1.21597 4.52414 158 V 1.25541 4.66690 159 V 1.25786 4.50269 160 V 1.27934 4.67311 161 V 1.28964 4.66418 162 V 1.29713 4.65622 163 V 1.31999 4.69492 164 V 1.32730 4.74110 165 V 1.61485 2.52593 166 V 1.76005 3.99692 167 V 1.94004 2.03921 168 V 1.97117 1.94686 169 V 2.13774 1.36120 170 V 2.75292 1.57242 171 V 3.37553 1.55761 172 V 6.48806 1.92458 Orbital energies and kinetic energies (beta): 1 2 1 O -19.18625 29.12847 2 O -10.27707 15.97106 3 O -4.32470 2.68498 4 O -4.32456 2.68842 5 O -4.31708 2.68703 6 O -4.30742 2.68687 7 O -4.29891 2.68784 8 O -4.29860 2.68785 9 O -4.28563 2.68734 10 O -2.83461 5.07659 11 O -2.83409 5.08968 12 O -2.83100 5.08002 13 O -2.83053 5.09179 14 O -2.82983 5.07942 15 O -2.82932 5.09054 16 O -2.82483 5.08577 17 O -2.82465 5.08422 18 O -2.82331 5.08680 19 O -2.81626 5.08628 20 O -2.81485 5.08271 21 O -2.81340 5.08827 22 O -2.80828 5.08751 23 O -2.80799 5.08758 24 O -2.80593 5.08991 25 O -2.80562 5.08991 26 O -2.80426 5.09029 27 O -2.80394 5.09041 28 O -2.79551 5.08549 29 O -2.79223 5.08878 30 O -2.79134 5.08986 31 O -1.07878 2.77562 32 O -0.53590 2.25694 33 O -0.43269 2.36902 34 O -0.40488 2.08374 35 O -0.39752 2.26620 36 O -0.36526 3.84416 37 O -0.33943 7.61843 38 O -0.33775 7.45016 39 O -0.32778 7.72607 40 O -0.32073 8.29643 41 O -0.31996 8.16928 42 O -0.31854 8.47021 43 O -0.31403 8.25152 44 O -0.31312 8.61997 45 O -0.30888 8.63255 46 O -0.30332 8.65519 47 O -0.30304 8.69283 48 O -0.29950 8.98427 49 O -0.29937 9.02013 50 O -0.29576 9.18589 51 O -0.29528 9.05203 52 O -0.28787 8.98671 53 O -0.28456 9.36346 54 O -0.28179 8.82957 55 O -0.28162 9.04241 56 O -0.27922 9.22900 57 O -0.27631 9.34503 58 O -0.27586 8.67015 59 O -0.27505 9.19539 60 O -0.27440 9.37929 61 O -0.27423 9.37683 62 O -0.27109 9.07819 63 O -0.27025 9.54401 64 O -0.26502 9.32708 65 O -0.26486 9.57165 66 O -0.26371 9.39179 67 O -0.26277 9.16144 68 O -0.26212 9.43760 69 O -0.26065 9.43331 70 O -0.25826 9.48212 71 O -0.25085 7.91414 72 O -0.21468 2.52222 73 O -0.20435 2.28795 74 V -0.09380 1.22361 75 V -0.08853 1.33711 76 V -0.08686 1.01001 77 V -0.08315 0.98924 78 V -0.05700 1.47326 79 V -0.05078 0.72865 80 V -0.01964 0.70469 81 V -0.01667 0.50385 82 V -0.00818 0.57733 83 V -0.00544 0.95736 84 V 0.01182 0.97918 85 V 0.01540 0.46388 86 V 0.02076 0.49392 87 V 0.02956 0.47344 88 V 0.03105 0.37035 89 V 0.03582 0.44180 90 V 0.03944 0.34537 91 V 0.04357 0.34853 92 V 0.04462 0.34874 93 V 0.04842 0.31188 94 V 0.05535 0.28227 95 V 0.05689 0.35189 96 V 0.05886 0.49159 97 V 0.06688 0.47977 98 V 0.07078 0.42274 99 V 0.07361 0.53549 100 V 0.07852 0.31409 101 V 0.08110 0.28331 102 V 0.08497 0.43900 103 V 0.08873 0.28724 104 V 0.10096 0.44810 105 V 0.10321 0.35760 106 V 0.10698 0.27332 107 V 0.11114 0.68611 108 V 0.12990 1.01107 109 V 0.14553 0.97351 110 V 0.15200 0.91201 111 V 0.19164 1.12911 112 V 0.21901 1.15459 113 V 0.22391 1.24678 114 V 0.22579 1.28352 115 V 0.23111 1.51485 116 V 0.24278 1.19427 117 V 0.26120 1.26073 118 V 0.26582 1.28737 119 V 0.27761 1.35787 120 V 0.29626 1.27074 121 V 0.30098 1.35411 122 V 0.30832 1.55109 123 V 0.42061 1.62294 124 V 0.43080 1.66872 125 V 0.53755 3.14127 126 V 0.62676 4.14847 127 V 0.64077 4.52107 128 V 0.66085 3.70433 129 V 0.66245 3.86248 130 V 0.66659 3.48876 131 V 0.70087 3.82603 132 V 0.71210 4.10050 133 V 0.72037 3.79155 134 V 0.75176 4.37917 135 V 0.76174 3.73119 136 V 0.78658 4.28556 137 V 0.80801 4.33576 138 V 0.81539 3.83506 139 V 0.83761 4.41379 140 V 0.85697 3.91859 141 V 0.86314 4.21394 142 V 0.87180 4.39679 143 V 0.88087 4.35237 144 V 0.88167 3.43825 145 V 0.90106 3.88625 146 V 0.95077 4.04844 147 V 0.96912 3.79185 148 V 0.98912 4.53036 149 V 0.99338 4.50418 150 V 1.04137 4.36593 151 V 1.05199 4.53101 152 V 1.07032 4.36616 153 V 1.10405 4.34932 154 V 1.17704 4.22543 155 V 1.17939 4.39785 156 V 1.18812 4.59667 157 V 1.21823 4.52326 158 V 1.25772 4.64225 159 V 1.25960 4.51814 160 V 1.28137 4.66950 161 V 1.29154 4.66088 162 V 1.29828 4.65434 163 V 1.32241 4.69201 164 V 1.32912 4.73773 165 V 1.61601 2.52654 166 V 1.76868 4.00609 167 V 1.94049 2.03956 168 V 1.97338 1.94755 169 V 2.13858 1.36317 170 V 2.75406 1.57779 171 V 3.37993 1.56121 172 V 6.48930 1.92512 Total kinetic energy from orbitals= 1.005009750528D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00000 0.00253 0.00090 0.00084 2 Cu(63) 0.00000 0.00003 0.00001 0.00001 3 Cu(63) 0.00000 0.00287 0.00102 0.00096 4 Cu(63) 0.00002 0.02318 0.00827 0.00773 5 Cu(63) 0.00000 -0.00059 -0.00021 -0.00020 6 Cu(63) 0.00002 0.02343 0.00836 0.00782 7 Cu(63) 0.00000 -0.00008 -0.00003 -0.00003 8 C(13) 0.01991 22.38592 7.98785 7.46714 9 O(17) 0.07288 -44.17874 -15.76407 -14.73644 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.005069 -0.014934 0.009865 2 Atom 0.002886 0.003516 -0.006402 3 Atom 0.016458 -0.017933 0.001475 4 Atom -0.049977 0.094712 -0.044735 5 Atom -0.004405 -0.015426 0.019831 6 Atom -0.068886 0.025778 0.043108 7 Atom -0.028674 0.023567 0.005107 8 Atom -0.037255 -0.123521 0.160776 9 Atom -0.066616 -0.448309 0.514926 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.005317 -0.008462 0.006680 2 Atom -0.018521 0.013583 0.013643 3 Atom 0.007582 -0.004573 0.003509 4 Atom 0.097753 -0.035432 -0.072534 5 Atom 0.033748 0.002551 -0.009595 6 Atom 0.037607 -0.024773 -0.119532 7 Atom 0.013111 0.024681 -0.010804 8 Atom 0.109404 0.255746 0.143466 9 Atom 0.315359 0.780490 0.486079 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0189 -2.682 -0.957 -0.895 -0.3056 0.9039 -0.2993 1 Cu(63) Bbb 0.0025 0.357 0.127 0.119 0.7609 0.4208 0.4938 Bcc 0.0164 2.326 0.830 0.776 -0.5723 0.0769 0.8164 Baa -0.0306 -4.336 -1.547 -1.446 -0.5565 -0.5506 0.6222 2 Cu(63) Bbb 0.0089 1.260 0.449 0.420 0.4525 0.4272 0.7828 Bcc 0.0217 3.076 1.098 1.026 -0.6968 0.7172 0.0114 Baa -0.0204 -2.891 -1.032 -0.964 -0.2210 0.9547 -0.1991 3 Cu(63) Bbb 0.0015 0.217 0.077 0.072 0.1714 0.2390 0.9558 Bcc 0.0189 2.674 0.954 0.892 0.9601 0.1771 -0.2164 Baa -0.0993 -14.056 -5.016 -4.689 0.8869 -0.4605 -0.0362 4 Cu(63) Bbb -0.0745 -10.550 -3.764 -3.519 0.1899 0.2921 0.9374 Bcc 0.1738 24.606 8.780 8.208 0.4210 0.8382 -0.3465 Baa -0.0453 -6.420 -2.291 -2.142 -0.6351 0.7602 0.1368 5 Cu(63) Bbb 0.0181 2.569 0.917 0.857 0.5084 0.2781 0.8150 Bcc 0.0272 3.851 1.374 1.285 0.5815 0.5871 -0.5632 Baa -0.0926 -13.104 -4.676 -4.371 -0.5541 0.6722 0.4911 6 Cu(63) Bbb -0.0700 -9.914 -3.538 -3.307 0.8114 0.3042 0.4991 Bcc 0.1626 23.018 8.213 7.678 -0.1861 -0.6750 0.7140 Baa -0.0457 -6.470 -2.309 -2.158 0.8540 -0.2341 -0.4647 7 Cu(63) Bbb 0.0171 2.417 0.862 0.806 0.5177 0.2924 0.8041 Bcc 0.0286 4.053 1.446 1.352 0.0524 0.9272 -0.3709 Baa -0.2151 -28.859 -10.297 -9.626 0.8409 -0.2694 -0.4694 8 C(13) Bbb -0.1832 -24.582 -8.772 -8.200 0.0560 0.9060 -0.4195 Bcc 0.3982 53.441 19.069 17.826 0.5383 0.3265 0.7770 Baa -0.6522 47.194 16.840 15.742 0.1339 0.8799 -0.4560 9 O(17) Bbb -0.6019 43.550 15.540 14.527 0.8326 -0.3494 -0.4298 Bcc 1.2541 -90.744 -32.380 -30.269 0.5375 0.3221 0.7793 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Apr 12 23:53:45 2008, MaxMem= 1258291200 cpu: 4.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2200 LenP2D= 9508. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:53:52 2008, MaxMem= 1258291200 cpu: 17.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:53:53 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 Sat Apr 12 23:54:20 2008, MaxMem= 1258291200 cpu: 78.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 3.28015784D-02 1.48861616D+00-6.44763339D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000230195 -0.000064634 -0.000157130 2 29 0.000069476 0.000037504 -0.000126434 3 29 0.000000683 0.000141516 0.000239743 4 29 0.000071847 -0.000190928 -0.000266013 5 29 -0.000045756 0.000026867 0.000055800 6 29 0.000238821 0.000012458 0.000043957 7 29 0.000018905 -0.000064043 0.000034822 8 6 -0.000111679 -0.000708753 0.000555691 9 8 -0.000012102 0.000810011 -0.000380437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000810011 RMS 0.000271435 Leave Link 716 at Sat Apr 12 23:54:20 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000889905 RMS 0.000114243 Search for a local minimum. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00456 0.03530 0.04148 0.04396 0.05852 Eigenvalues --- 0.06905 0.07025 0.07618 0.07808 0.08089 Eigenvalues --- 0.08720 0.09498 0.10257 0.10980 0.11409 Eigenvalues --- 0.11732 0.11859 0.13246 0.15228 0.16580 Eigenvalues --- 0.986631000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.95235161D-06. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00064007 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.86971 -0.00018 0.00000 -0.00186 -0.00186 4.86785 R2 4.63884 0.00004 0.00000 0.00039 0.00039 4.63923 R3 4.87118 -0.00018 0.00000 -0.00198 -0.00198 4.86920 R4 4.53294 -0.00001 0.00000 -0.00014 -0.00014 4.53279 R5 4.64138 0.00008 0.00000 0.00063 0.00063 4.64201 R6 4.93794 -0.00010 0.00000 -0.00107 -0.00107 4.93687 R7 5.15755 -0.00002 0.00000 -0.00089 -0.00089 5.15666 R8 3.81915 -0.00012 0.00000 -0.00074 -0.00074 3.81842 R9 4.93349 -0.00004 0.00000 -0.00027 -0.00027 4.93322 R10 6.16880 0.00010 0.00000 0.00139 0.00139 6.17019 R11 5.12715 -0.00004 0.00000 -0.00102 -0.00102 5.12612 R12 3.82889 -0.00002 0.00000 -0.00013 -0.00013 3.82877 R13 6.38798 -0.00005 0.00000 -0.00145 -0.00145 6.38654 R14 2.29179 -0.00089 0.00000 -0.00090 -0.00090 2.29089 A1 1.05530 0.00002 0.00000 0.00031 0.00031 1.05561 A2 2.00668 -0.00015 0.00000 -0.00124 -0.00124 2.00544 A3 1.96759 0.00003 0.00000 0.00007 0.00007 1.96766 A4 1.95505 0.00008 0.00000 0.00066 0.00066 1.95571 A5 1.05666 0.00000 0.00000 0.00014 0.00014 1.05679 A6 1.91411 -0.00001 0.00000 -0.00034 -0.00034 1.91378 A7 0.98769 -0.00009 0.00000 -0.00056 -0.00056 0.98713 A8 2.51452 -0.00008 0.00000 -0.00064 -0.00064 2.51389 A9 1.82938 0.00005 0.00000 0.00053 0.00053 1.82990 A10 1.05783 0.00002 0.00000 0.00027 0.00027 1.05810 A11 1.06030 -0.00001 0.00000 0.00000 0.00000 1.06030 A12 1.42380 0.00000 0.00000 0.00010 0.00010 1.42390 A13 1.02519 -0.00005 0.00000 -0.00046 -0.00046 1.02474 A14 1.90331 0.00001 0.00000 -0.00012 -0.00012 1.90319 A15 0.99115 -0.00007 0.00000 -0.00042 -0.00041 0.99073 A16 2.52871 -0.00008 0.00000 -0.00059 -0.00059 2.52813 A17 1.83849 0.00004 0.00000 0.00036 0.00036 1.83885 A18 0.98023 -0.00005 0.00000 -0.00038 -0.00038 0.97985 A19 1.37089 -0.00006 0.00000 -0.00070 -0.00070 1.37020 A20 2.45919 0.00002 0.00000 0.00043 0.00043 2.45962 A21 1.38121 0.00000 0.00000 0.00003 0.00003 1.38124 A22 2.35496 0.00002 0.00000 0.00030 0.00030 2.35526 A23 2.44020 0.00003 0.00000 0.00024 0.00024 2.44044 A24 2.54678 -0.00002 0.00000 -0.00033 -0.00033 2.54645 A25 3.01471 0.00001 0.00000 0.00009 0.00009 3.01480 A26 1.81558 -0.00005 0.00000 -0.00028 -0.00028 1.81530 A27 3.00795 0.00001 0.00000 0.00016 0.00016 3.00811 A28 3.81791 0.00011 0.00000 0.00094 0.00094 3.81884 A29 1.84834 0.00006 0.00000 0.00052 0.00052 1.84886 A30 2.48365 -0.00010 0.00000 -0.00089 -0.00089 2.48275 D1 1.68701 0.00005 0.00000 0.00021 0.00021 1.68722 D2 -0.58289 0.00005 0.00000 0.00035 0.00035 -0.58254 D3 0.51774 -0.00004 0.00000 -0.00028 -0.00028 0.51746 D4 -1.14269 -0.00008 0.00000 -0.00098 -0.00098 -1.14367 D5 -1.51915 -0.00009 0.00000 -0.00078 -0.00078 -1.51993 D6 -0.36129 -0.00002 0.00000 -0.00008 -0.00008 -0.36137 D7 2.99139 0.00002 0.00000 0.00032 0.00032 2.99171 D8 -1.67627 -0.00003 0.00000 -0.00010 -0.00010 -1.67636 D9 0.59973 -0.00006 0.00000 -0.00051 -0.00051 0.59922 D10 0.54260 -0.00003 0.00000 -0.00013 -0.00013 0.54247 D11 1.73740 -0.00008 0.00000 -0.00078 -0.00078 1.73662 D12 1.13803 -0.00006 0.00000 -0.00045 -0.00045 1.13758 D13 -1.75331 0.00009 0.00000 0.00096 0.00096 -1.75235 D14 -0.55850 0.00003 0.00000 0.00030 0.00030 -0.55820 D15 -1.15787 0.00006 0.00000 0.00063 0.00063 -1.15725 D16 1.01937 -0.00008 0.00000 -0.00063 -0.00063 1.01875 D17 -2.21006 -0.00008 0.00000 -0.00220 -0.00220 -2.21226 D18 -1.01509 0.00007 0.00000 0.00056 0.00056 -1.01453 D19 2.03866 0.00007 0.00000 -0.00101 -0.00101 2.03765 D20 -0.53360 0.00006 0.00000 0.00061 0.00061 -0.53299 D21 1.14579 0.00008 0.00000 0.00102 0.00102 1.14681 D22 1.49842 0.00009 0.00000 0.00088 0.00088 1.49929 D23 0.35097 0.00002 0.00000 0.00013 0.00013 0.35110 D24 -2.97792 -0.00002 0.00000 -0.00005 -0.00005 -2.97797 D25 -0.55969 0.00006 0.00000 0.00052 0.00052 -0.55918 D26 -1.81099 0.00007 0.00000 0.00046 0.00046 -1.81053 D27 0.47556 -0.00002 0.00000 0.00003 0.00003 0.47559 D28 -0.77573 -0.00002 0.00000 -0.00003 -0.00003 -0.77576 D29 2.58210 -0.00003 0.00000 -0.00064 -0.00064 2.58146 D30 0.76621 0.00002 0.00000 0.00015 0.00015 0.76636 D31 1.23201 0.00004 0.00000 0.00032 0.00032 1.23233 D32 -2.07326 0.00002 0.00000 0.00007 0.00007 -2.07319 D33 0.57695 -0.00009 0.00000 -0.00087 -0.00087 0.57609 D34 -0.46312 -0.00002 0.00000 -0.00050 -0.00050 -0.46362 D35 1.82408 -0.00005 0.00000 -0.00035 -0.00035 1.82373 D36 0.78401 0.00002 0.00000 0.00002 0.00002 0.78402 D37 0.00838 -0.00002 0.00000 -0.00020 -0.00021 0.00817 D38 3.13067 0.00000 0.00000 -0.00027 -0.00027 3.13040 D39 -2.56719 0.00001 0.00000 0.00047 0.00047 -2.56672 D40 -0.76945 -0.00001 0.00000 0.00005 0.00005 -0.76940 D41 -1.22098 -0.00004 0.00000 -0.00045 -0.00045 -1.22143 D42 2.08055 -0.00002 0.00000 -0.00024 -0.00024 2.08030 Item Value Threshold Converged? Maximum Force 0.000890 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.002673 0.001800 NO RMS Displacement 0.000640 0.001200 YES Predicted change in Energy=-1.976113D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:54:20 2008, MaxMem= 1258291200 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.908626 1.233445 1.708384 2 29 0 0.933473 0.288887 -0.688018 3 29 0 -1.391750 -0.189530 -1.689853 4 29 0 1.238856 -1.174232 1.360621 5 29 0 2.421273 -1.576451 -0.933971 6 29 0 -0.134297 -2.014577 -0.630541 7 29 0 -1.074003 0.132134 0.735818 8 6 0 0.283073 -2.938656 1.123582 9 8 0 0.171904 -4.026521 1.646866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.575956 0.000000 3 Cu 4.343340 2.576667 0.000000 4 Cu 2.454974 2.535921 4.146700 0.000000 5 Cu 4.143145 2.398651 4.127233 2.612479 0.000000 6 Cu 4.136170 2.539563 2.456446 2.560557 2.610549 7 Cu 2.467709 2.466138 2.467450 2.728789 4.233723 8 C 4.259077 3.757918 4.275294 2.020619 3.265123 9 O 5.311665 4.965321 5.319888 3.058738 4.209897 6 7 8 9 6 Cu 0.000000 7 Cu 2.712628 0.000000 8 C 2.026096 3.379611 0.000000 9 O 3.054220 4.435844 1.212285 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.3927736 0.3777885 0.3061426 Leave Link 202 at Sat Apr 12 23:54:21 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. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1699.0343782869 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= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:54:21 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= 2211 NPrTT= 12428 LenC2= 2200 LenP2D= 9509. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 555 NPtTot= 95048 NUsed= 98970 NTot= 99002 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:54:25 2008, MaxMem= 1258291200 cpu: 8.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:54:25 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. of initial guess= 0.7550 Leave Link 401 at Sat Apr 12 23:54:25 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 98969 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306792928. IEnd= 239134 IEndB= 239134 NGot=1258291200 MDV= 955639203 LenX= 955639203 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= -1486.52821462177 DIIS: error= 4.55D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.52821462177 IErMin= 1 ErrMin= 4.55D-05 ErrMax= 4.55D-05 EMaxC= 1.00D-01 BMatC= 1.86D-06 BMatP= 1.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=2.21D-05 MaxDP=4.72D-04 OVMax= 2.03D-04 Cycle 2 Pass 1 IDiag 1: E= -1486.52821520692 Delta-E= -0.000000585148 Rises=F Damp=F DIIS: error= 2.93D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.52821520692 IErMin= 2 ErrMin= 2.93D-05 ErrMax= 2.93D-05 EMaxC= 1.00D-01 BMatC= 7.02D-07 BMatP= 1.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.313D+00 0.687D+00 Coeff: 0.313D+00 0.687D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=6.80D-06 MaxDP=1.83D-04 DE=-5.85D-07 OVMax= 3.60D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.52821509650 Delta-E= 0.000000110420 Rises=F Damp=F DIIS: error= 4.02D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.52821520692 IErMin= 2 ErrMin= 2.93D-05 ErrMax= 4.02D-05 EMaxC= 1.00D-01 BMatC= 1.27D-06 BMatP= 7.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.417D-02 0.577D+00 0.428D+00 Coeff: -0.417D-02 0.577D+00 0.428D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=4.87D-06 MaxDP=1.15D-04 DE= 1.10D-07 OVMax= 1.76D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.52821533584 Delta-E= -0.000000239339 Rises=F Damp=F DIIS: error= 4.57D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.52821533584 IErMin= 4 ErrMin= 4.57D-06 ErrMax= 4.57D-06 EMaxC= 1.00D-01 BMatC= 2.83D-08 BMatP= 7.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.969D-02 0.316D+00 0.272D+00 0.422D+00 Coeff: -0.969D-02 0.316D+00 0.272D+00 0.422D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=9.07D-07 MaxDP=1.90D-05 DE=-2.39D-07 OVMax= 3.14D-05 Cycle 5 Pass 1 IDiag 1: E= -1486.52821534231 Delta-E= -0.000000006480 Rises=F Damp=F DIIS: error= 2.28D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.52821534231 IErMin= 5 ErrMin= 2.28D-06 ErrMax= 2.28D-06 EMaxC= 1.00D-01 BMatC= 6.87D-09 BMatP= 2.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.764D-02 0.117D+00 0.125D+00 0.320D+00 0.446D+00 Coeff: -0.764D-02 0.117D+00 0.125D+00 0.320D+00 0.446D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=4.43D-07 MaxDP=9.53D-06 DE=-6.48D-09 OVMax= 2.59D-05 Cycle 6 Pass 1 IDiag 1: E= -1486.52821534375 Delta-E= -0.000000001437 Rises=F Damp=F DIIS: error= 6.69D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.52821534375 IErMin= 6 ErrMin= 6.69D-07 ErrMax= 6.69D-07 EMaxC= 1.00D-01 BMatC= 8.01D-10 BMatP= 6.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D-02 0.950D-02 0.236D-01 0.106D+00 0.289D+00 0.574D+00 Coeff: -0.232D-02 0.950D-02 0.236D-01 0.106D+00 0.289D+00 0.574D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.98D-07 MaxDP=6.35D-06 DE=-1.44D-09 OVMax= 1.83D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.52821534394 Delta-E= -0.000000000184 Rises=F Damp=F DIIS: error= 4.56D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.52821534394 IErMin= 7 ErrMin= 4.56D-07 ErrMax= 4.56D-07 EMaxC= 1.00D-01 BMatC= 4.62D-10 BMatP= 8.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-03-0.199D-01-0.112D-01 0.850D-02 0.142D+00 0.479D+00 Coeff-Com: 0.402D+00 Coeff: -0.123D-03-0.199D-01-0.112D-01 0.850D-02 0.142D+00 0.479D+00 Coeff: 0.402D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=2.57D-06 DE=-1.84D-10 OVMax= 9.67D-06 Cycle 8 Pass 1 IDiag 1: E= -1486.52821534405 Delta-E= -0.000000000115 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.52821534405 IErMin= 8 ErrMin= 1.32D-07 ErrMax= 1.32D-07 EMaxC= 1.00D-01 BMatC= 2.83D-11 BMatP= 4.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.582D-03-0.136D-01-0.151D-01-0.363D-01-0.103D-01 0.983D-01 Coeff-Com: 0.181D+00 0.795D+00 Coeff: 0.582D-03-0.136D-01-0.151D-01-0.363D-01-0.103D-01 0.983D-01 Coeff: 0.181D+00 0.795D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=7.54D-08 MaxDP=2.14D-06 DE=-1.15D-10 OVMax= 1.06D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.52821534407 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 9.18D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.52821534407 IErMin= 9 ErrMin= 9.18D-08 ErrMax= 9.18D-08 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 2.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.395D-03-0.426D-02-0.671D-02-0.222D-01-0.275D-01-0.194D-01 Coeff-Com: 0.376D-01 0.515D+00 0.527D+00 Coeff: 0.395D-03-0.426D-02-0.671D-02-0.222D-01-0.275D-01-0.194D-01 Coeff: 0.376D-01 0.515D+00 0.527D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=3.77D-08 MaxDP=1.54D-06 DE=-1.91D-11 OVMax= 5.31D-06 Cycle 10 Pass 1 IDiag 1: E= -1486.52821534408 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 4.56D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.52821534408 IErMin=10 ErrMin= 4.56D-08 ErrMax= 4.56D-08 EMaxC= 1.00D-01 BMatC= 3.49D-12 BMatP= 1.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.991D-04 0.597D-03-0.116D-03-0.345D-02-0.107D-01-0.281D-01 Coeff-Com: -0.258D-01 0.203D-01 0.364D+00 0.683D+00 Coeff: 0.991D-04 0.597D-03-0.116D-03-0.345D-02-0.107D-01-0.281D-01 Coeff: -0.258D-01 0.203D-01 0.364D+00 0.683D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=2.97D-08 MaxDP=9.53D-07 DE=-1.05D-11 OVMax= 4.55D-06 Cycle 11 Pass 1 IDiag 1: E= -1486.52821534408 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.17D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1486.52821534408 IErMin=11 ErrMin= 3.17D-08 ErrMax= 3.17D-08 EMaxC= 1.00D-01 BMatC= 1.97D-12 BMatP= 3.49D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.904D-04 0.293D-02 0.274D-02 0.425D-02-0.459D-02-0.342D-01 Coeff-Com: -0.481D-01-0.127D+00 0.150D+00 0.562D+00 0.492D+00 Coeff: -0.904D-04 0.293D-02 0.274D-02 0.425D-02-0.459D-02-0.342D-01 Coeff: -0.481D-01-0.127D+00 0.150D+00 0.562D+00 0.492D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.92D-08 MaxDP=6.97D-07 DE= 0.00D+00 OVMax= 3.05D-06 Cycle 12 Pass 1 IDiag 1: E= -1486.52821534409 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.45D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.52821534409 IErMin=12 ErrMin= 1.45D-08 ErrMax= 1.45D-08 EMaxC= 1.00D-01 BMatC= 2.81D-13 BMatP= 1.97D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.623D-04 0.917D-03 0.126D-02 0.353D-02 0.218D-02-0.380D-02 Coeff-Com: -0.158D-01-0.709D-01-0.592D-01 0.917D-01 0.275D+00 0.775D+00 Coeff: -0.623D-04 0.917D-03 0.126D-02 0.353D-02 0.218D-02-0.380D-02 Coeff: -0.158D-01-0.709D-01-0.592D-01 0.917D-01 0.275D+00 0.775D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=4.32D-07 DE=-5.46D-12 OVMax= 2.06D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.52821534409 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.05D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.52821534409 IErMin=13 ErrMin= 1.05D-08 ErrMax= 1.05D-08 EMaxC= 1.00D-01 BMatC= 1.91D-13 BMatP= 2.81D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-04-0.356D-03 0.961D-05 0.153D-02 0.372D-02 0.102D-01 Coeff-Com: 0.654D-02-0.130D-01-0.107D+00-0.127D+00 0.508D-01 0.664D+00 Coeff-Com: 0.511D+00 Coeff: -0.169D-04-0.356D-03 0.961D-05 0.153D-02 0.372D-02 0.102D-01 Coeff: 0.654D-02-0.130D-01-0.107D+00-0.127D+00 0.508D-01 0.664D+00 Coeff: 0.511D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=6.80D-09 MaxDP=2.34D-07 DE=-2.27D-12 OVMax= 1.09D-06 SCF Done: E(UB+HF-LYP) = -1486.52821534 A.U. after 13 cycles Convg = 0.6797D-08 -V/T = 2.4791 S**2 = 0.7550 KE= 1.005009565137D+03 PE=-7.027329354257D+03 EE= 2.836757195489D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Leave Link 502 at Sat Apr 12 23:55:10 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= 2211 NPrTT= 12428 LenC2= 2200 LenP2D= 9509. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:55:17 2008, MaxMem= 1258291200 cpu: 17.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:55:17 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 Sat Apr 12 23:55:41 2008, MaxMem= 1258291200 cpu: 78.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 3.36209247D-02 1.48650255D+00-6.44327634D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000154282 -0.000019023 -0.000078328 2 29 0.000051200 0.000039230 -0.000111840 3 29 -0.000038729 0.000108627 0.000152689 4 29 0.000120540 -0.000127441 -0.000208672 5 29 -0.000032364 0.000016856 0.000046571 6 29 0.000189950 -0.000002396 -0.000024704 7 29 -0.000007684 -0.000068936 0.000039876 8 6 -0.000041400 -0.000126216 0.000263527 9 8 -0.000087232 0.000179299 -0.000079119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263527 RMS 0.000111821 Leave Link 716 at Sat Apr 12 23:55:41 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000186945 RMS 0.000048078 Search for a local minimum. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.60D+00 RLast= 6.29D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00443 0.02393 0.04137 0.04282 0.05200 Eigenvalues --- 0.05898 0.06960 0.07029 0.07683 0.08113 Eigenvalues --- 0.08386 0.09166 0.09578 0.10982 0.11405 Eigenvalues --- 0.11743 0.11788 0.13101 0.14759 0.16412 Eigenvalues --- 1.103041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.91807169D-06. Quartic linear search produced a step of 1.49303. Iteration 1 RMS(Cart)= 0.00149999 RMS(Int)= 0.00000311 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.86785 -0.00010 -0.00277 -0.00061 -0.00338 4.86447 R2 4.63923 0.00004 0.00058 0.00084 0.00143 4.64066 R3 4.86920 -0.00010 -0.00296 -0.00068 -0.00364 4.86556 R4 4.53279 0.00000 -0.00021 0.00006 -0.00015 4.53265 R5 4.64201 0.00008 0.00094 0.00112 0.00205 4.64406 R6 4.93687 -0.00008 -0.00159 -0.00100 -0.00259 4.93427 R7 5.15666 0.00001 -0.00133 -0.00006 -0.00138 5.15528 R8 3.81842 -0.00005 -0.00110 0.00010 -0.00100 3.81742 R9 4.93322 -0.00003 -0.00040 -0.00014 -0.00054 4.93268 R10 6.17019 0.00010 0.00208 0.00251 0.00459 6.17477 R11 5.12612 -0.00001 -0.00152 -0.00072 -0.00224 5.12388 R12 3.82877 0.00002 -0.00019 0.00072 0.00054 3.82930 R13 6.38654 -0.00007 -0.00216 -0.00292 -0.00508 6.38146 R14 2.29089 -0.00019 -0.00135 0.00043 -0.00091 2.28998 A1 1.05561 0.00002 0.00046 0.00025 0.00071 1.05632 A2 2.00544 -0.00010 -0.00185 -0.00058 -0.00242 2.00302 A3 1.96766 0.00001 0.00011 -0.00018 -0.00007 1.96759 A4 1.95571 0.00005 0.00098 0.00034 0.00132 1.95703 A5 1.05679 0.00000 0.00020 0.00013 0.00033 1.05712 A6 1.91378 -0.00001 -0.00050 -0.00028 -0.00078 1.91299 A7 0.98713 -0.00005 -0.00083 0.00010 -0.00073 0.98640 A8 2.51389 -0.00007 -0.00095 -0.00087 -0.00182 2.51207 A9 1.82990 0.00003 0.00079 0.00051 0.00130 1.83120 A10 1.05810 0.00002 0.00041 0.00040 0.00081 1.05891 A11 1.06030 0.00000 0.00000 0.00018 0.00018 1.06048 A12 1.42390 0.00000 0.00016 0.00006 0.00022 1.42412 A13 1.02474 -0.00002 -0.00068 -0.00009 -0.00077 1.02396 A14 1.90319 0.00001 -0.00018 -0.00015 -0.00033 1.90286 A15 0.99073 -0.00004 -0.00062 0.00006 -0.00056 0.99017 A16 2.52813 -0.00007 -0.00088 -0.00082 -0.00169 2.52643 A17 1.83885 0.00002 0.00054 0.00047 0.00101 1.83986 A18 0.97985 -0.00003 -0.00057 -0.00013 -0.00070 0.97915 A19 1.37020 -0.00004 -0.00104 -0.00050 -0.00155 1.36865 A20 2.45962 0.00001 0.00064 0.00040 0.00104 2.46066 A21 1.38124 0.00001 0.00005 0.00023 0.00027 1.38152 A22 2.35526 0.00002 0.00044 0.00046 0.00090 2.35615 A23 2.44044 0.00002 0.00035 -0.00001 0.00035 2.44079 A24 2.54645 -0.00003 -0.00049 -0.00069 -0.00118 2.54528 A25 3.01480 0.00001 0.00014 0.00010 0.00024 3.01504 A26 1.81530 -0.00003 -0.00041 -0.00006 -0.00048 1.81483 A27 3.00811 0.00000 0.00024 0.00005 0.00029 3.00840 A28 3.81884 0.00009 0.00140 0.00115 0.00255 3.82140 A29 1.84886 0.00004 0.00077 0.00026 0.00103 1.84989 A30 2.48275 -0.00008 -0.00134 -0.00107 -0.00241 2.48035 D1 1.68722 0.00003 0.00032 0.00008 0.00040 1.68761 D2 -0.58254 0.00004 0.00052 0.00030 0.00082 -0.58172 D3 0.51746 -0.00003 -0.00042 -0.00015 -0.00057 0.51689 D4 -1.14367 -0.00006 -0.00146 -0.00099 -0.00245 -1.14612 D5 -1.51993 -0.00006 -0.00116 -0.00086 -0.00202 -1.52195 D6 -0.36137 0.00000 -0.00012 0.00039 0.00027 -0.36110 D7 2.99171 0.00003 0.00048 0.00054 0.00103 2.99274 D8 -1.67636 -0.00002 -0.00015 0.00004 -0.00011 -1.67647 D9 0.59922 -0.00005 -0.00076 -0.00043 -0.00119 0.59803 D10 0.54247 -0.00002 -0.00019 -0.00009 -0.00028 0.54219 D11 1.73662 -0.00005 -0.00117 -0.00042 -0.00159 1.73503 D12 1.13758 -0.00004 -0.00068 -0.00027 -0.00095 1.13663 D13 -1.75235 0.00006 0.00143 0.00057 0.00200 -1.75035 D14 -0.55820 0.00003 0.00045 0.00024 0.00069 -0.55751 D15 -1.15725 0.00004 0.00094 0.00039 0.00133 -1.15591 D16 1.01875 -0.00004 -0.00094 -0.00011 -0.00105 1.01770 D17 -2.21226 -0.00005 -0.00328 -0.00269 -0.00598 -2.21824 D18 -1.01453 0.00005 0.00084 0.00036 0.00119 -1.01334 D19 2.03765 0.00004 -0.00151 -0.00222 -0.00374 2.03391 D20 -0.53299 0.00005 0.00091 0.00046 0.00137 -0.53163 D21 1.14681 0.00006 0.00152 0.00114 0.00266 1.14947 D22 1.49929 0.00006 0.00131 0.00077 0.00208 1.50137 D23 0.35110 0.00000 0.00020 -0.00038 -0.00018 0.35092 D24 -2.97797 -0.00002 -0.00008 -0.00016 -0.00024 -2.97821 D25 -0.55918 0.00005 0.00077 0.00030 0.00107 -0.55811 D26 -1.81053 0.00005 0.00069 0.00023 0.00092 -1.80961 D27 0.47559 0.00000 0.00004 0.00051 0.00055 0.47614 D28 -0.77576 0.00000 -0.00004 0.00044 0.00040 -0.77536 D29 2.58146 -0.00003 -0.00096 -0.00094 -0.00190 2.57956 D30 0.76636 0.00001 0.00022 -0.00030 -0.00008 0.76628 D31 1.23233 0.00004 0.00048 0.00101 0.00149 1.23382 D32 -2.07319 0.00002 0.00010 0.00032 0.00042 -2.07278 D33 0.57609 -0.00007 -0.00129 -0.00062 -0.00191 0.57417 D34 -0.46362 -0.00003 -0.00074 -0.00078 -0.00152 -0.46514 D35 1.82373 -0.00003 -0.00053 -0.00017 -0.00069 1.82303 D36 0.78402 0.00000 0.00003 -0.00033 -0.00030 0.78372 D37 0.00817 -0.00001 -0.00031 -0.00007 -0.00038 0.00779 D38 3.13040 0.00000 -0.00040 -0.00038 -0.00077 3.12963 D39 -2.56672 0.00002 0.00070 0.00093 0.00163 -2.56509 D40 -0.76940 0.00001 0.00007 0.00047 0.00055 -0.76886 D41 -1.22143 -0.00004 -0.00067 -0.00099 -0.00166 -1.22309 D42 2.08030 -0.00002 -0.00036 -0.00039 -0.00075 2.07955 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.005669 0.001800 NO RMS Displacement 0.001501 0.001200 NO Predicted change in Energy=-2.742803D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:55:41 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 0.906704 1.232929 1.705476 2 29 0 0.934223 0.289673 -0.689489 3 29 0 -1.390779 -0.187169 -1.687628 4 29 0 1.239383 -1.175361 1.358970 5 29 0 2.422382 -1.575449 -0.934132 6 29 0 -0.132706 -2.014335 -0.630192 7 29 0 -1.074548 0.129135 0.737431 8 6 0 0.282351 -2.938856 1.124574 9 8 0 0.170146 -4.026068 1.647877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.574168 0.000000 3 Cu 4.336849 2.574741 0.000000 4 Cu 2.455729 2.536854 4.144398 0.000000 5 Cu 4.141473 2.398572 4.127381 2.611106 0.000000 6 Cu 4.132849 2.539745 2.457531 2.557982 2.610263 7 Cu 2.465935 2.469217 2.465960 2.728058 4.234176 8 C 4.258057 3.760207 4.275468 2.020090 3.267550 9 O 5.310639 4.967163 5.319702 3.058310 4.212466 6 7 8 9 6 Cu 0.000000 7 Cu 2.711443 0.000000 8 C 2.026380 3.376925 0.000000 9 O 3.054241 4.432142 1.211803 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.3931608 0.3775285 0.3065509 Leave Link 202 at Sat Apr 12 23:55:42 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1699.3801716779 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= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:55:42 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2200 LenP2D= 9508. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 555 NPtTot= 95048 NUsed= 98970 NTot= 99002 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:55:45 2008, MaxMem= 1258291200 cpu: 7.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:55:45 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. of initial guess= 0.7550 Leave Link 401 at Sat Apr 12 23:55:46 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 98969 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306792928. IEnd= 239134 IEndB= 239134 NGot=1258291200 MDV= 955639203 LenX= 955639203 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= -1486.52821507887 DIIS: error= 7.34D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.52821507887 IErMin= 1 ErrMin= 7.34D-05 ErrMax= 7.34D-05 EMaxC= 1.00D-01 BMatC= 7.34D-06 BMatP= 7.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=4.96D-05 MaxDP=7.93D-04 OVMax= 5.60D-04 Cycle 2 Pass 1 IDiag 1: E= -1486.52821839180 Delta-E= -0.000003312930 Rises=F Damp=F DIIS: error= 3.58D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.52821839180 IErMin= 2 ErrMin= 3.58D-05 ErrMax= 3.58D-05 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 7.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D+00 0.871D+00 Coeff: 0.129D+00 0.871D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=2.54D-04 DE=-3.31D-06 OVMax= 4.51D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.52821780326 Delta-E= 0.000000588541 Rises=F Damp=F DIIS: error= 7.48D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.52821839180 IErMin= 2 ErrMin= 3.58D-05 ErrMax= 7.48D-05 EMaxC= 1.00D-01 BMatC= 4.28D-06 BMatP= 1.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-01 0.689D+00 0.334D+00 Coeff: -0.226D-01 0.689D+00 0.334D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=8.55D-06 MaxDP=1.50D-04 DE= 5.89D-07 OVMax= 2.93D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.52821862946 Delta-E= -0.000000826206 Rises=F Damp=F DIIS: error= 4.91D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.52821862946 IErMin= 4 ErrMin= 4.91D-06 ErrMax= 4.91D-06 EMaxC= 1.00D-01 BMatC= 4.25D-08 BMatP= 1.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-01 0.324D+00 0.180D+00 0.511D+00 Coeff: -0.154D-01 0.324D+00 0.180D+00 0.511D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=2.11D-05 DE=-8.26D-07 OVMax= 5.30D-05 Cycle 5 Pass 1 IDiag 1: E= -1486.52821863565 Delta-E= -0.000000006190 Rises=F Damp=F DIIS: error= 3.85D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.52821863565 IErMin= 5 ErrMin= 3.85D-06 ErrMax= 3.85D-06 EMaxC= 1.00D-01 BMatC= 2.09D-08 BMatP= 4.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.520D-02 0.606D-01 0.528D-01 0.417D+00 0.475D+00 Coeff: -0.520D-02 0.606D-01 0.528D-01 0.417D+00 0.475D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=7.59D-07 MaxDP=1.64D-05 DE=-6.19D-09 OVMax= 5.40D-05 Cycle 6 Pass 1 IDiag 1: E= -1486.52821863961 Delta-E= -0.000000003961 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.52821863961 IErMin= 6 ErrMin= 1.07D-06 ErrMax= 1.07D-06 EMaxC= 1.00D-01 BMatC= 2.27D-09 BMatP= 2.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-02-0.913D-02 0.655D-02 0.182D+00 0.314D+00 0.507D+00 Coeff: -0.112D-02-0.913D-02 0.655D-02 0.182D+00 0.314D+00 0.507D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=3.25D-07 MaxDP=9.23D-06 DE=-3.96D-09 OVMax= 3.44D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.52821864033 Delta-E= -0.000000000719 Rises=F Damp=F DIIS: error= 7.81D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.52821864033 IErMin= 7 ErrMin= 7.81D-07 ErrMax= 7.81D-07 EMaxC= 1.00D-01 BMatC= 9.11D-10 BMatP= 2.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.741D-03-0.273D-01-0.119D-01 0.354D-01 0.130D+00 0.410D+00 Coeff-Com: 0.462D+00 Coeff: 0.741D-03-0.273D-01-0.119D-01 0.354D-01 0.130D+00 0.410D+00 Coeff: 0.462D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=2.09D-07 MaxDP=6.22D-06 DE=-7.19D-10 OVMax= 2.66D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.52821864064 Delta-E= -0.000000000309 Rises=F Damp=F DIIS: error= 3.61D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.52821864064 IErMin= 8 ErrMin= 3.61D-07 ErrMax= 3.61D-07 EMaxC= 1.00D-01 BMatC= 9.50D-11 BMatP= 9.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.551D-03-0.101D-01-0.806D-02-0.247D-01-0.145D-01 0.886D-01 Coeff-Com: 0.254D+00 0.714D+00 Coeff: 0.551D-03-0.101D-01-0.806D-02-0.247D-01-0.145D-01 0.886D-01 Coeff: 0.254D+00 0.714D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.70D-07 MaxDP=4.47D-06 DE=-3.09D-10 OVMax= 2.60D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.52821864078 Delta-E= -0.000000000139 Rises=F Damp=F DIIS: error= 2.16D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.52821864078 IErMin= 9 ErrMin= 2.16D-07 ErrMax= 2.16D-07 EMaxC= 1.00D-01 BMatC= 3.61D-11 BMatP= 9.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-03 0.121D-02-0.127D-02-0.255D-01-0.431D-01-0.500D-01 Coeff-Com: 0.906D-03 0.450D+00 0.668D+00 Coeff: 0.143D-03 0.121D-02-0.127D-02-0.255D-01-0.431D-01-0.500D-01 Coeff: 0.906D-03 0.450D+00 0.668D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=3.46D-06 DE=-1.39D-10 OVMax= 1.91D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.52821864083 Delta-E= -0.000000000050 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.52821864083 IErMin=10 ErrMin= 1.23D-07 ErrMax= 1.23D-07 EMaxC= 1.00D-01 BMatC= 2.89D-11 BMatP= 3.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-03 0.587D-02 0.289D-02-0.995D-02-0.324D-01-0.908D-01 Coeff-Com: -0.140D+00 0.914D-01 0.635D+00 0.538D+00 Coeff: -0.122D-03 0.587D-02 0.289D-02-0.995D-02-0.324D-01-0.908D-01 Coeff: -0.140D+00 0.914D-01 0.635D+00 0.538D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=9.06D-08 MaxDP=3.01D-06 DE=-5.05D-11 OVMax= 1.51D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.52821864085 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 6.54D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.52821864085 IErMin=11 ErrMin= 6.54D-08 ErrMax= 6.54D-08 EMaxC= 1.00D-01 BMatC= 3.03D-12 BMatP= 2.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-03 0.329D-02 0.200D-02 0.107D-02-0.928D-02-0.404D-01 Coeff-Com: -0.802D-01-0.759D-01 0.192D+00 0.290D+00 0.718D+00 Coeff: -0.117D-03 0.329D-02 0.200D-02 0.107D-02-0.928D-02-0.404D-01 Coeff: -0.802D-01-0.759D-01 0.192D+00 0.290D+00 0.718D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=5.08D-08 MaxDP=1.78D-06 DE=-2.32D-11 OVMax= 8.16D-06 Cycle 12 Pass 1 IDiag 1: E= -1486.52821864085 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.38D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1486.52821864085 IErMin=12 ErrMin= 3.38D-08 ErrMax= 3.38D-08 EMaxC= 1.00D-01 BMatC= 1.71D-12 BMatP= 3.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.630D-04 0.119D-02 0.929D-03 0.321D-02 0.107D-02-0.864D-02 Coeff-Com: -0.278D-01-0.815D-01 0.823D-02 0.903D-01 0.519D+00 0.494D+00 Coeff: -0.630D-04 0.119D-02 0.929D-03 0.321D-02 0.107D-02-0.864D-02 Coeff: -0.278D-01-0.815D-01 0.823D-02 0.903D-01 0.519D+00 0.494D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.88D-08 MaxDP=6.48D-07 DE= 4.55D-13 OVMax= 2.89D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.52821864086 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.24D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.52821864086 IErMin=13 ErrMin= 2.24D-08 ErrMax= 2.24D-08 EMaxC= 1.00D-01 BMatC= 9.23D-13 BMatP= 1.71D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.516D-05-0.836D-03-0.235D-03 0.318D-02 0.702D-02 0.137D-01 Coeff-Com: 0.165D-01-0.467D-01-0.108D+00-0.588D-01 0.171D+00 0.469D+00 Coeff-Com: 0.534D+00 Coeff: 0.516D-05-0.836D-03-0.235D-03 0.318D-02 0.702D-02 0.137D-01 Coeff: 0.165D-01-0.467D-01-0.108D+00-0.588D-01 0.171D+00 0.469D+00 Coeff: 0.534D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.46D-08 MaxDP=5.73D-07 DE=-4.09D-12 OVMax= 2.35D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.52821864087 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 1.13D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.52821864087 IErMin=14 ErrMin= 1.13D-08 ErrMax= 1.13D-08 EMaxC= 1.00D-01 BMatC= 7.96D-14 BMatP= 9.23D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-04-0.444D-03-0.263D-03 0.262D-03 0.205D-02 0.610D-02 Coeff-Com: 0.131D-01-0.239D-02-0.473D-01-0.328D-01-0.424D-01 0.108D+00 Coeff-Com: 0.235D+00 0.761D+00 Coeff: 0.109D-04-0.444D-03-0.263D-03 0.262D-03 0.205D-02 0.610D-02 Coeff: 0.131D-01-0.239D-02-0.473D-01-0.328D-01-0.424D-01 0.108D+00 Coeff: 0.235D+00 0.761D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=6.26D-09 MaxDP=2.48D-07 DE=-8.19D-12 OVMax= 9.53D-07 SCF Done: E(UB+HF-LYP) = -1486.52821864 A.U. after 14 cycles Convg = 0.6256D-08 -V/T = 2.4791 S**2 = 0.7550 KE= 1.005009371883D+03 PE=-7.028014285409D+03 EE= 2.837096523207D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Leave Link 502 at Sat Apr 12 23:56:31 2008, MaxMem= 1258291200 cpu: 156.9 (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= 2211 NPrTT= 12428 LenC2= 2200 LenP2D= 9508. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:56:36 2008, MaxMem= 1258291200 cpu: 18.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:56:37 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 Sat Apr 12 23:57:01 2008, MaxMem= 1258291200 cpu: 78.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 3.57783847D-02 1.48408519D+00-6.44563615D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000048652 0.000012802 0.000040412 2 29 -0.000060118 0.000007393 -0.000014179 3 29 -0.000087063 0.000028682 0.000034017 4 29 0.000175428 -0.000001466 -0.000106769 5 29 -0.000011153 -0.000006944 0.000029694 6 29 0.000088532 -0.000016978 -0.000118737 7 29 0.000052808 -0.000057403 -0.000011110 8 6 0.000071475 0.000475649 -0.000071120 9 8 -0.000181257 -0.000441735 0.000217792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475649 RMS 0.000149206 Leave Link 716 at Sat Apr 12 23:57:01 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000507246 RMS 0.000061233 Search for a local minimum. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.20D+00 RLast= 1.57D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00416 0.01757 0.04052 0.04224 0.05481 Eigenvalues --- 0.05978 0.06976 0.07042 0.07683 0.08144 Eigenvalues --- 0.08428 0.09146 0.09655 0.10992 0.11410 Eigenvalues --- 0.11773 0.11997 0.13082 0.14904 0.16586 Eigenvalues --- 1.282441000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.14314482D-06. Quartic linear search produced a step of 0.26125. Iteration 1 RMS(Cart)= 0.00071257 RMS(Int)= 0.00000355 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.86447 0.00001 -0.00088 -0.00028 -0.00116 4.86332 R2 4.64066 0.00001 0.00037 0.00028 0.00065 4.64130 R3 4.86556 0.00001 -0.00095 -0.00035 -0.00130 4.86426 R4 4.53265 0.00003 -0.00004 0.00037 0.00033 4.53297 R5 4.64406 0.00004 0.00054 0.00057 0.00111 4.64517 R6 4.93427 -0.00005 -0.00068 -0.00099 -0.00167 4.93261 R7 5.15528 0.00001 -0.00036 -0.00065 -0.00101 5.15428 R8 3.81742 0.00003 -0.00026 -0.00002 -0.00028 3.81713 R9 4.93268 -0.00001 -0.00014 -0.00033 -0.00047 4.93221 R10 6.17477 0.00005 0.00120 0.00118 0.00237 6.17715 R11 5.12388 -0.00001 -0.00059 -0.00101 -0.00160 5.12229 R12 3.82930 0.00006 0.00014 0.00042 0.00056 3.82986 R13 6.38146 -0.00008 -0.00133 -0.00202 -0.00335 6.37812 R14 2.28998 0.00051 -0.00024 0.00030 0.00006 2.29004 A1 1.05632 0.00000 0.00019 0.00003 0.00021 1.05653 A2 2.00302 -0.00001 -0.00063 -0.00018 -0.00082 2.00220 A3 1.96759 -0.00001 -0.00002 -0.00014 -0.00016 1.96743 A4 1.95703 0.00001 0.00035 0.00023 0.00058 1.95761 A5 1.05712 -0.00001 0.00009 -0.00007 0.00002 1.05714 A6 1.91299 0.00002 -0.00020 0.00011 -0.00010 1.91290 A7 0.98640 -0.00002 -0.00019 -0.00018 -0.00037 0.98603 A8 2.51207 -0.00007 -0.00048 -0.00083 -0.00131 2.51076 A9 1.83120 -0.00002 0.00034 -0.00004 0.00030 1.83151 A10 1.05891 0.00001 0.00021 0.00012 0.00033 1.05925 A11 1.06048 0.00000 0.00005 -0.00004 0.00000 1.06048 A12 1.42412 -0.00001 0.00006 -0.00018 -0.00013 1.42400 A13 1.02396 0.00003 -0.00020 0.00008 -0.00012 1.02385 A14 1.90286 0.00002 -0.00009 0.00016 0.00007 1.90293 A15 0.99017 -0.00002 -0.00015 -0.00013 -0.00028 0.98989 A16 2.52643 -0.00006 -0.00044 -0.00072 -0.00117 2.52526 A17 1.83986 -0.00003 0.00026 -0.00011 0.00016 1.84002 A18 0.97915 0.00002 -0.00018 0.00011 -0.00007 0.97908 A19 1.36865 0.00001 -0.00040 -0.00018 -0.00059 1.36806 A20 2.46066 -0.00001 0.00027 0.00031 0.00058 2.46123 A21 1.38152 -0.00001 0.00007 -0.00017 -0.00010 1.38142 A22 2.35615 0.00002 0.00023 0.00061 0.00085 2.35700 A23 2.44079 -0.00001 0.00009 -0.00012 -0.00003 2.44076 A24 2.54528 -0.00001 -0.00031 -0.00045 -0.00076 2.54452 A25 3.01504 -0.00001 0.00006 0.00002 0.00008 3.01512 A26 1.81483 -0.00001 -0.00012 -0.00017 -0.00029 1.81453 A27 3.00840 -0.00002 0.00008 -0.00003 0.00005 3.00845 A28 3.82140 0.00007 0.00067 0.00099 0.00165 3.82305 A29 1.84989 -0.00001 0.00027 -0.00006 0.00021 1.85010 A30 2.48035 -0.00006 -0.00063 -0.00085 -0.00148 2.47887 D1 1.68761 0.00003 0.00010 0.00028 0.00038 1.68799 D2 -0.58172 0.00003 0.00021 0.00025 0.00046 -0.58126 D3 0.51689 -0.00001 -0.00015 0.00000 -0.00015 0.51674 D4 -1.14612 0.00003 -0.00064 0.00017 -0.00047 -1.14659 D5 -1.52195 -0.00001 -0.00053 -0.00058 -0.00110 -1.52305 D6 -0.36110 0.00003 0.00007 0.00043 0.00050 -0.36060 D7 2.99274 0.00004 0.00027 0.00120 0.00147 2.99421 D8 -1.67647 -0.00003 -0.00003 -0.00013 -0.00015 -1.67663 D9 0.59803 -0.00003 -0.00031 -0.00028 -0.00059 0.59744 D10 0.54219 -0.00002 -0.00007 -0.00010 -0.00017 0.54202 D11 1.73503 0.00002 -0.00042 -0.00003 -0.00044 1.73459 D12 1.13663 0.00000 -0.00025 -0.00007 -0.00032 1.13631 D13 -1.75035 -0.00001 0.00052 0.00007 0.00060 -1.74975 D14 -0.55751 0.00002 0.00018 0.00015 0.00033 -0.55718 D15 -1.15591 0.00000 0.00035 0.00010 0.00045 -1.15546 D16 1.01770 0.00000 -0.00027 -0.00003 -0.00030 1.01740 D17 -2.21824 -0.00001 -0.00156 -0.00290 -0.00446 -2.22270 D18 -1.01334 0.00001 0.00031 0.00010 0.00042 -1.01292 D19 2.03391 -0.00001 -0.00098 -0.00277 -0.00375 2.03017 D20 -0.53163 0.00002 0.00036 0.00018 0.00054 -0.53109 D21 1.14947 -0.00003 0.00070 -0.00009 0.00061 1.15008 D22 1.50137 0.00000 0.00054 0.00045 0.00100 1.50237 D23 0.35092 -0.00003 -0.00005 -0.00045 -0.00050 0.35042 D24 -2.97821 -0.00004 -0.00006 -0.00082 -0.00088 -2.97909 D25 -0.55811 0.00001 0.00028 0.00012 0.00039 -0.55771 D26 -1.80961 0.00003 0.00024 0.00026 0.00050 -1.80911 D27 0.47614 -0.00001 0.00014 -0.00007 0.00007 0.47621 D28 -0.77536 0.00001 0.00010 0.00007 0.00017 -0.77519 D29 2.57956 0.00003 -0.00050 0.00017 -0.00033 2.57923 D30 0.76628 0.00000 -0.00002 0.00004 0.00002 0.76630 D31 1.23382 0.00005 0.00039 0.00098 0.00137 1.23519 D32 -2.07278 0.00003 0.00011 0.00096 0.00107 -2.07171 D33 0.57417 -0.00002 -0.00050 -0.00030 -0.00080 0.57337 D34 -0.46514 0.00000 -0.00040 -0.00016 -0.00055 -0.46569 D35 1.82303 -0.00003 -0.00018 -0.00017 -0.00035 1.82269 D36 0.78372 0.00000 -0.00008 -0.00002 -0.00010 0.78362 D37 0.00779 0.00000 -0.00010 -0.00008 -0.00018 0.00761 D38 3.12963 0.00000 -0.00020 -0.00037 -0.00057 3.12906 D39 -2.56509 -0.00002 0.00043 -0.00012 0.00030 -2.56479 D40 -0.76886 0.00001 0.00014 0.00011 0.00025 -0.76860 D41 -1.22309 -0.00004 -0.00043 -0.00093 -0.00136 -1.22445 D42 2.07955 -0.00002 -0.00020 -0.00100 -0.00119 2.07836 Item Value Threshold Converged? Maximum Force 0.000507 0.000450 NO RMS Force 0.000061 0.000300 YES Maximum Displacement 0.002896 0.001800 NO RMS Displacement 0.000714 0.001200 YES Predicted change in Energy=-7.184375D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:57:02 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 0.905797 1.232567 1.704662 2 29 0 0.934139 0.290111 -0.689949 3 29 0 -1.390773 -0.186347 -1.686709 4 29 0 1.240113 -1.175838 1.358100 5 29 0 2.422949 -1.574757 -0.934284 6 29 0 -0.131773 -2.014294 -0.630360 7 29 0 -1.074098 0.127602 0.737720 8 6 0 0.282011 -2.938762 1.125077 9 8 0 0.168790 -4.025783 1.648631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.573556 0.000000 3 Cu 4.334621 2.574055 0.000000 4 Cu 2.456072 2.537151 4.143852 0.000000 5 Cu 4.140876 2.398747 4.127747 2.610223 0.000000 6 Cu 4.131705 2.539686 2.458117 2.557157 2.610014 7 Cu 2.464935 2.469345 2.465097 2.727526 4.233552 8 C 4.257349 3.761012 4.275527 2.019940 3.268806 9 O 5.310044 4.968064 5.319586 3.058484 4.214287 6 7 8 9 6 Cu 0.000000 7 Cu 2.710597 0.000000 8 C 2.026676 3.375154 0.000000 9 O 3.054542 4.430027 1.211834 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.3932966 0.3774780 0.3067124 Leave Link 202 at Sat Apr 12 23:57:02 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. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1699.5658176651 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= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:57:02 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= 2211 NPrTT= 12428 LenC2= 2200 LenP2D= 9508. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 555 NPtTot= 95048 NUsed= 98970 NTot= 99002 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:57:05 2008, MaxMem= 1258291200 cpu: 7.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:57:06 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. of initial guess= 0.7550 Leave Link 401 at Sat Apr 12 23:57:06 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 98969 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306792928. IEnd= 239134 IEndB= 239134 NGot=1258291200 MDV= 955639203 LenX= 955639203 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= -1486.52821860002 DIIS: error= 4.59D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.52821860002 IErMin= 1 ErrMin= 4.59D-05 ErrMax= 4.59D-05 EMaxC= 1.00D-01 BMatC= 2.05D-06 BMatP= 2.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=2.12D-05 MaxDP=3.33D-04 OVMax= 4.40D-04 Cycle 2 Pass 1 IDiag 1: E= -1486.52821970236 Delta-E= -0.000001102339 Rises=F Damp=F DIIS: error= 2.09D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.52821970236 IErMin= 2 ErrMin= 2.09D-05 ErrMax= 2.09D-05 EMaxC= 1.00D-01 BMatC= 4.44D-07 BMatP= 2.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D+00 0.821D+00 Coeff: 0.179D+00 0.821D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=7.86D-06 MaxDP=1.69D-04 DE=-1.10D-06 OVMax= 2.24D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.52821948726 Delta-E= 0.000000215103 Rises=F Damp=F DIIS: error= 4.03D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.52821970236 IErMin= 2 ErrMin= 2.09D-05 ErrMax= 4.03D-05 EMaxC= 1.00D-01 BMatC= 1.69D-06 BMatP= 4.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.379D-01 0.687D+00 0.350D+00 Coeff: -0.379D-01 0.687D+00 0.350D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=5.16D-06 MaxDP=1.11D-04 DE= 2.15D-07 OVMax= 1.67D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.52821979753 Delta-E= -0.000000310270 Rises=F Damp=F DIIS: error= 4.84D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.52821979753 IErMin= 4 ErrMin= 4.84D-06 ErrMax= 4.84D-06 EMaxC= 1.00D-01 BMatC= 3.49D-08 BMatP= 4.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.294D-01 0.397D+00 0.219D+00 0.413D+00 Coeff: -0.294D-01 0.397D+00 0.219D+00 0.413D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=8.57D-07 MaxDP=2.23D-05 DE=-3.10D-07 OVMax= 3.97D-05 Cycle 5 Pass 1 IDiag 1: E= -1486.52821980349 Delta-E= -0.000000005964 Rises=F Damp=F DIIS: error= 2.46D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.52821980349 IErMin= 5 ErrMin= 2.46D-06 ErrMax= 2.46D-06 EMaxC= 1.00D-01 BMatC= 7.35D-09 BMatP= 3.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-01 0.114D+00 0.721D-01 0.312D+00 0.513D+00 Coeff: -0.104D-01 0.114D+00 0.721D-01 0.312D+00 0.513D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=5.34D-07 MaxDP=9.60D-06 DE=-5.96D-09 OVMax= 3.32D-05 Cycle 6 Pass 1 IDiag 1: E= -1486.52821980492 Delta-E= -0.000000001426 Rises=F Damp=F DIIS: error= 1.00D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.52821980492 IErMin= 6 ErrMin= 1.00D-06 ErrMax= 1.00D-06 EMaxC= 1.00D-01 BMatC= 1.56D-09 BMatP= 7.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-02 0.129D-01 0.142D-01 0.146D+00 0.379D+00 0.451D+00 Coeff: -0.244D-02 0.129D-01 0.142D-01 0.146D+00 0.379D+00 0.451D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=2.19D-07 MaxDP=5.41D-06 DE=-1.43D-09 OVMax= 2.40D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.52821980533 Delta-E= -0.000000000416 Rises=F Damp=F DIIS: error= 4.63D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.52821980533 IErMin= 7 ErrMin= 4.63D-07 ErrMax= 4.63D-07 EMaxC= 1.00D-01 BMatC= 2.83D-10 BMatP= 1.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.942D-03-0.216D-01-0.925D-02 0.235D-01 0.159D+00 0.326D+00 Coeff-Com: 0.522D+00 Coeff: 0.942D-03-0.216D-01-0.925D-02 0.235D-01 0.159D+00 0.326D+00 Coeff: 0.522D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.56D-07 MaxDP=3.76D-06 DE=-4.16D-10 OVMax= 2.01D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.52821980547 Delta-E= -0.000000000134 Rises=F Damp=F DIIS: error= 1.81D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.52821980547 IErMin= 8 ErrMin= 1.81D-07 ErrMax= 1.81D-07 EMaxC= 1.00D-01 BMatC= 3.29D-11 BMatP= 2.83D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.882D-03-0.130D-01-0.755D-02-0.117D-01 0.992D-02 0.799D-01 Coeff-Com: 0.262D+00 0.680D+00 Coeff: 0.882D-03-0.130D-01-0.755D-02-0.117D-01 0.992D-02 0.799D-01 Coeff: 0.262D+00 0.680D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=3.61D-06 DE=-1.34D-10 OVMax= 1.70D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.52821980552 Delta-E= -0.000000000054 Rises=F Damp=F DIIS: error= 1.45D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.52821980552 IErMin= 9 ErrMin= 1.45D-07 ErrMax= 1.45D-07 EMaxC= 1.00D-01 BMatC= 1.75D-11 BMatP= 3.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-03 0.161D-03-0.142D-02-0.187D-01-0.661D-01-0.818D-01 Coeff-Com: -0.686D-01 0.511D+00 0.725D+00 Coeff: 0.252D-03 0.161D-03-0.142D-02-0.187D-01-0.661D-01-0.818D-01 Coeff: -0.686D-01 0.511D+00 0.725D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=3.85D-06 DE=-5.37D-11 OVMax= 1.77D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.52821980556 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 6.51D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.52821980556 IErMin=10 ErrMin= 6.51D-08 ErrMax= 6.51D-08 EMaxC= 1.00D-01 BMatC= 6.12D-12 BMatP= 1.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-03 0.485D-02 0.198D-02-0.914D-02-0.481D-01-0.846D-01 Coeff-Com: -0.140D+00 0.106D+00 0.504D+00 0.665D+00 Coeff: -0.146D-03 0.485D-02 0.198D-02-0.914D-02-0.481D-01-0.846D-01 Coeff: -0.140D+00 0.106D+00 0.504D+00 0.665D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=6.53D-08 MaxDP=2.05D-06 DE=-3.59D-11 OVMax= 1.09D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.52821980558 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 3.75D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.52821980558 IErMin=11 ErrMin= 3.75D-08 ErrMax= 3.75D-08 EMaxC= 1.00D-01 BMatC= 3.65D-12 BMatP= 6.12D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-03 0.406D-02 0.205D-02-0.193D-02-0.207D-01-0.482D-01 Coeff-Com: -0.947D-01-0.537D-01 0.227D+00 0.541D+00 0.445D+00 Coeff: -0.197D-03 0.406D-02 0.205D-02-0.193D-02-0.207D-01-0.482D-01 Coeff: -0.947D-01-0.537D-01 0.227D+00 0.541D+00 0.445D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=2.52D-08 MaxDP=8.34D-07 DE=-1.82D-11 OVMax= 4.03D-06 Cycle 12 Pass 1 IDiag 1: E= -1486.52821980557 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 2.01D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1486.52821980558 IErMin=12 ErrMin= 2.01D-08 ErrMax= 2.01D-08 EMaxC= 1.00D-01 BMatC= 7.69D-13 BMatP= 3.65D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.856D-04 0.111D-02 0.720D-03 0.261D-02 0.505D-02-0.474D-03 Coeff-Com: -0.101D-01-0.978D-01-0.516D-01 0.148D+00 0.345D+00 0.657D+00 Coeff: -0.856D-04 0.111D-02 0.720D-03 0.261D-02 0.505D-02-0.474D-03 Coeff: -0.101D-01-0.978D-01-0.516D-01 0.148D+00 0.345D+00 0.657D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.85D-08 MaxDP=6.87D-07 DE= 4.09D-12 OVMax= 2.98D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.52821980557 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.11D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=11 EnMin= -1486.52821980558 IErMin=13 ErrMin= 1.11D-08 ErrMax= 1.11D-08 EMaxC= 1.00D-01 BMatC= 2.00D-13 BMatP= 7.69D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-04-0.170D-03 0.671D-04 0.222D-02 0.788D-02 0.102D-01 Coeff-Com: 0.124D-01-0.543D-01-0.870D-01-0.225D-02 0.155D+00 0.436D+00 Coeff-Com: 0.520D+00 Coeff: -0.170D-04-0.170D-03 0.671D-04 0.222D-02 0.788D-02 0.102D-01 Coeff: 0.124D-01-0.543D-01-0.870D-01-0.225D-02 0.155D+00 0.436D+00 Coeff: 0.520D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=6.00D-09 MaxDP=2.06D-07 DE= 9.09D-13 OVMax= 8.97D-07 SCF Done: E(UB+HF-LYP) = -1486.52821981 A.U. after 13 cycles Convg = 0.6001D-08 -V/T = 2.4791 S**2 = 0.7550 KE= 1.005008360520D+03 PE=-7.028381538223D+03 EE= 2.837279140232D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Leave Link 502 at Sat Apr 12 23:57:48 2008, MaxMem= 1258291200 cpu: 145.1 (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= 2211 NPrTT= 12428 LenC2= 2200 LenP2D= 9508. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:57:55 2008, MaxMem= 1258291200 cpu: 18.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:57:55 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat Apr 12 23:58:17 2008, MaxMem= 1258291200 cpu: 78.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 3.69356173D-02 1.48388536D+00-6.45119312D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000005648 0.000032107 0.000090255 2 29 -0.000048478 -0.000005050 -0.000013465 3 29 -0.000102157 -0.000006417 -0.000024495 4 29 0.000190493 0.000030012 -0.000063684 5 29 -0.000002373 -0.000009687 0.000018153 6 29 0.000049368 -0.000035724 -0.000140958 7 29 0.000006419 -0.000052604 0.000015229 8 6 0.000084543 0.000431506 -0.000066430 9 8 -0.000183463 -0.000384144 0.000185395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431506 RMS 0.000136693 Leave Link 716 at Sat Apr 12 23:58:18 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000441906 RMS 0.000055774 Search for a local minimum. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.62D+00 RLast= 9.55D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00275 0.01049 0.03861 0.04233 0.05682 Eigenvalues --- 0.06168 0.06970 0.07049 0.07683 0.08147 Eigenvalues --- 0.09087 0.09422 0.10879 0.11119 0.11462 Eigenvalues --- 0.11753 0.12855 0.13061 0.14222 0.17211 Eigenvalues --- 1.163171000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.67258003D-06. Quartic linear search produced a step of 1.62310. Iteration 1 RMS(Cart)= 0.00179938 RMS(Int)= 0.00002718 Iteration 2 RMS(Cart)= 0.00001494 RMS(Int)= 0.00000668 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.86332 0.00006 -0.00188 0.00045 -0.00143 4.86189 R2 4.64130 0.00001 0.00105 0.00050 0.00155 4.64285 R3 4.86426 0.00007 -0.00211 0.00033 -0.00177 4.86248 R4 4.53297 0.00002 0.00053 0.00023 0.00077 4.53374 R5 4.64517 0.00002 0.00180 0.00093 0.00273 4.64790 R6 4.93261 -0.00004 -0.00271 -0.00134 -0.00405 4.92856 R7 5.15428 0.00005 -0.00163 -0.00002 -0.00165 5.15263 R8 3.81713 0.00005 -0.00046 0.00017 -0.00029 3.81685 R9 4.93221 0.00000 -0.00077 -0.00030 -0.00107 4.93115 R10 6.17715 0.00004 0.00385 0.00255 0.00641 6.18356 R11 5.12229 0.00003 -0.00259 -0.00073 -0.00332 5.11896 R12 3.82986 0.00006 0.00091 0.00077 0.00168 3.83154 R13 6.37812 -0.00010 -0.00543 -0.00453 -0.00997 6.36815 R14 2.29004 0.00044 0.00010 0.00012 0.00021 2.29025 A1 1.05653 -0.00001 0.00035 0.00005 0.00039 1.05693 A2 2.00220 0.00003 -0.00133 0.00004 -0.00129 2.00091 A3 1.96743 -0.00001 -0.00026 -0.00038 -0.00064 1.96679 A4 1.95761 -0.00001 0.00094 0.00014 0.00108 1.95869 A5 1.05714 0.00000 0.00003 -0.00007 -0.00004 1.05709 A6 1.91290 0.00002 -0.00016 0.00011 -0.00005 1.91285 A7 0.98603 0.00001 -0.00060 0.00027 -0.00033 0.98570 A8 2.51076 -0.00005 -0.00212 -0.00141 -0.00354 2.50722 A9 1.83151 -0.00002 0.00049 0.00025 0.00074 1.83225 A10 1.05925 0.00001 0.00054 0.00032 0.00086 1.06011 A11 1.06048 0.00001 0.00000 0.00010 0.00010 1.06058 A12 1.42400 -0.00001 -0.00020 -0.00031 -0.00052 1.42348 A13 1.02385 0.00004 -0.00019 0.00028 0.00008 1.02393 A14 1.90293 0.00002 0.00011 0.00012 0.00023 1.90316 A15 0.98989 0.00001 -0.00045 0.00031 -0.00014 0.98975 A16 2.52526 -0.00005 -0.00189 -0.00122 -0.00311 2.52215 A17 1.84002 -0.00002 0.00025 0.00017 0.00043 1.84044 A18 0.97908 0.00003 -0.00012 0.00017 0.00004 0.97912 A19 1.36806 0.00003 -0.00095 -0.00006 -0.00102 1.36704 A20 2.46123 -0.00002 0.00093 0.00042 0.00133 2.46256 A21 1.38142 0.00000 -0.00016 0.00022 0.00006 1.38148 A22 2.35700 0.00002 0.00138 0.00092 0.00230 2.35930 A23 2.44076 -0.00002 -0.00004 -0.00042 -0.00044 2.44032 A24 2.54452 -0.00002 -0.00123 -0.00116 -0.00239 2.54213 A25 3.01512 -0.00002 0.00013 0.00004 0.00017 3.01529 A26 1.81453 0.00000 -0.00048 -0.00014 -0.00062 1.81391 A27 3.00845 -0.00002 0.00008 -0.00008 0.00000 3.00845 A28 3.82305 0.00005 0.00268 0.00163 0.00432 3.82737 A29 1.85010 -0.00002 0.00035 -0.00020 0.00015 1.85025 A30 2.47887 -0.00004 -0.00240 -0.00138 -0.00378 2.47508 D1 1.68799 0.00002 0.00062 0.00019 0.00080 1.68880 D2 -0.58126 0.00002 0.00075 0.00031 0.00105 -0.58021 D3 0.51674 0.00000 -0.00024 0.00003 -0.00020 0.51654 D4 -1.14659 0.00003 -0.00077 -0.00029 -0.00106 -1.14764 D5 -1.52305 0.00000 -0.00179 -0.00093 -0.00272 -1.52577 D6 -0.36060 0.00003 0.00081 0.00087 0.00168 -0.35893 D7 2.99421 0.00004 0.00238 0.00172 0.00409 2.99830 D8 -1.67663 -0.00001 -0.00025 0.00005 -0.00020 -1.67682 D9 0.59744 -0.00001 -0.00096 -0.00032 -0.00128 0.59616 D10 0.54202 -0.00001 -0.00028 -0.00015 -0.00043 0.54159 D11 1.73459 0.00003 -0.00072 0.00003 -0.00069 1.73389 D12 1.13631 0.00001 -0.00052 -0.00007 -0.00059 1.13571 D13 -1.74975 -0.00003 0.00097 0.00001 0.00099 -1.74876 D14 -0.55718 0.00001 0.00053 0.00019 0.00072 -0.55646 D15 -1.15546 -0.00001 0.00073 0.00009 0.00082 -1.15464 D16 1.01740 0.00002 -0.00049 0.00019 -0.00030 1.01710 D17 -2.22270 0.00000 -0.00724 -0.00501 -0.01226 -2.23496 D18 -1.01292 -0.00001 0.00068 0.00000 0.00068 -1.01224 D19 2.03017 -0.00002 -0.00608 -0.00520 -0.01128 2.01888 D20 -0.53109 0.00001 0.00087 0.00022 0.00109 -0.53000 D21 1.15008 -0.00003 0.00099 0.00044 0.00143 1.15150 D22 1.50237 -0.00002 0.00162 0.00066 0.00227 1.50464 D23 0.35042 -0.00004 -0.00081 -0.00095 -0.00177 0.34865 D24 -2.97909 -0.00004 -0.00143 -0.00102 -0.00246 -2.98155 D25 -0.55771 0.00000 0.00064 0.00004 0.00068 -0.55703 D26 -1.80911 0.00001 0.00081 0.00017 0.00098 -1.80813 D27 0.47621 0.00001 0.00011 0.00040 0.00052 0.47672 D28 -0.77519 0.00002 0.00028 0.00054 0.00082 -0.77437 D29 2.57923 0.00002 -0.00053 -0.00038 -0.00091 2.57832 D30 0.76630 -0.00002 0.00003 -0.00039 -0.00036 0.76594 D31 1.23519 0.00005 0.00222 0.00187 0.00409 1.23927 D32 -2.07171 0.00003 0.00174 0.00137 0.00311 -2.06860 D33 0.57337 0.00000 -0.00130 -0.00029 -0.00159 0.57178 D34 -0.46569 -0.00001 -0.00090 -0.00067 -0.00157 -0.46726 D35 1.82269 -0.00001 -0.00056 -0.00004 -0.00061 1.82208 D36 0.78362 -0.00002 -0.00016 -0.00043 -0.00058 0.78304 D37 0.00761 0.00000 -0.00029 -0.00008 -0.00036 0.00725 D38 3.12906 0.00000 -0.00092 -0.00068 -0.00157 3.12750 D39 -2.56479 -0.00001 0.00049 0.00053 0.00102 -2.56376 D40 -0.76860 0.00003 0.00041 0.00062 0.00103 -0.76758 D41 -1.22445 -0.00004 -0.00221 -0.00172 -0.00393 -1.22838 D42 2.07836 -0.00002 -0.00193 -0.00140 -0.00333 2.07503 Item Value Threshold Converged? Maximum Force 0.000442 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.008385 0.001800 NO RMS Displacement 0.001813 0.001200 NO Predicted change in Energy=-1.568861D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:58:18 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 0.904417 1.231760 1.703529 2 29 0 0.933887 0.291316 -0.691048 3 29 0 -1.391055 -0.185007 -1.685377 4 29 0 1.242530 -1.176821 1.356059 5 29 0 2.424408 -1.572771 -0.934896 6 29 0 -0.129418 -2.014377 -0.631277 7 29 0 -1.073466 0.123165 0.738940 8 6 0 0.280973 -2.938125 1.126360 9 8 0 0.164879 -4.024640 1.650596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.572801 0.000000 3 Cu 4.331409 2.573116 0.000000 4 Cu 2.456891 2.537978 4.143645 0.000000 5 Cu 4.139692 2.399153 4.128785 2.608081 0.000000 6 Cu 4.130078 2.539766 2.459563 2.556022 2.609450 7 Cu 2.464029 2.470346 2.464375 2.726653 4.232381 8 C 4.255555 3.762786 4.275652 2.019789 3.272198 9 O 5.308433 4.970125 5.319063 3.059111 4.219230 6 7 8 9 6 Cu 0.000000 7 Cu 2.708839 0.000000 8 C 2.027565 3.369881 0.000000 9 O 3.055277 4.423675 1.211947 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.3933528 0.3773815 0.3070152 Leave Link 202 at Sat Apr 12 23:58:18 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. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1699.7524434281 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= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:58:18 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= 2211 NPrTT= 12428 LenC2= 2200 LenP2D= 9508. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 555 NPtTot= 95048 NUsed= 98970 NTot= 99002 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:58:21 2008, MaxMem= 1258291200 cpu: 8.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:58:21 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. of initial guess= 0.7550 Leave Link 401 at Sat Apr 12 23:58:22 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 98969 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306792928. IEnd= 239134 IEndB= 239134 NGot=1258291200 MDV= 955639203 LenX= 955639203 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= -1486.52821342938 DIIS: error= 1.29D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.52821342938 IErMin= 1 ErrMin= 1.29D-04 ErrMax= 1.29D-04 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 1.33D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=5.06D-05 MaxDP=9.38D-04 OVMax= 1.24D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.52822153013 Delta-E= -0.000008100753 Rises=F Damp=F DIIS: error= 2.85D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.52822153013 IErMin= 2 ErrMin= 2.85D-05 ErrMax= 2.85D-05 EMaxC= 1.00D-01 BMatC= 1.41D-06 BMatP= 1.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.599D-01 0.940D+00 Coeff: 0.599D-01 0.940D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.89D-05 MaxDP=3.70D-04 DE=-8.10D-06 OVMax= 7.06D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.52822010580 Delta-E= 0.000001424337 Rises=F Damp=F DIIS: error= 7.11D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.52822153013 IErMin= 2 ErrMin= 2.85D-05 ErrMax= 7.11D-05 EMaxC= 1.00D-01 BMatC= 9.08D-06 BMatP= 1.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.492D-01 0.760D+00 0.289D+00 Coeff: -0.492D-01 0.760D+00 0.289D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=2.43D-04 DE= 1.42D-06 OVMax= 4.26D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.52822196915 Delta-E= -0.000001863350 Rises=F Damp=F DIIS: error= 8.94D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.52822196915 IErMin= 4 ErrMin= 8.94D-06 ErrMax= 8.94D-06 EMaxC= 1.00D-01 BMatC= 9.18D-08 BMatP= 1.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.289D-01 0.359D+00 0.146D+00 0.524D+00 Coeff: -0.289D-01 0.359D+00 0.146D+00 0.524D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=2.36D-06 MaxDP=5.78D-05 DE=-1.86D-06 OVMax= 1.38D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.52822199097 Delta-E= -0.000000021824 Rises=F Damp=F DIIS: error= 5.25D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.52822199097 IErMin= 5 ErrMin= 5.25D-06 ErrMax= 5.25D-06 EMaxC= 1.00D-01 BMatC= 4.89D-08 BMatP= 9.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-01 0.125D+00 0.575D-01 0.402D+00 0.427D+00 Coeff: -0.116D-01 0.125D+00 0.575D-01 0.402D+00 0.427D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=2.42D-05 DE=-2.18D-08 OVMax= 7.64D-05 Cycle 6 Pass 1 IDiag 1: E= -1486.52822200211 Delta-E= -0.000000011139 Rises=F Damp=F DIIS: error= 2.48D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.52822200211 IErMin= 6 ErrMin= 2.48D-06 ErrMax= 2.48D-06 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 4.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-02-0.938D-04 0.876D-02 0.183D+00 0.333D+00 0.477D+00 Coeff: -0.134D-02-0.938D-04 0.876D-02 0.183D+00 0.333D+00 0.477D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=5.82D-07 MaxDP=1.35D-05 DE=-1.11D-08 OVMax= 7.10D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.52822200533 Delta-E= -0.000000003222 Rises=F Damp=F DIIS: error= 7.18D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.52822200533 IErMin= 7 ErrMin= 7.18D-07 ErrMax= 7.18D-07 EMaxC= 1.00D-01 BMatC= 9.11D-10 BMatP= 1.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-02-0.225D-01-0.545D-02 0.334D-01 0.133D+00 0.272D+00 Coeff-Com: 0.588D+00 Coeff: 0.119D-02-0.225D-01-0.545D-02 0.334D-01 0.133D+00 0.272D+00 Coeff: 0.588D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=3.75D-07 MaxDP=1.01D-05 DE=-3.22D-09 OVMax= 5.43D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.52822200608 Delta-E= -0.000000000751 Rises=F Damp=F DIIS: error= 5.61D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.52822200608 IErMin= 8 ErrMin= 5.61D-07 ErrMax= 5.61D-07 EMaxC= 1.00D-01 BMatC= 2.73D-10 BMatP= 9.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-02-0.131D-01-0.655D-02-0.237D-01-0.322D-02 0.384D-01 Coeff-Com: 0.352D+00 0.655D+00 Coeff: 0.104D-02-0.131D-01-0.655D-02-0.237D-01-0.322D-02 0.384D-01 Coeff: 0.352D+00 0.655D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=2.90D-07 MaxDP=7.91D-06 DE=-7.51D-10 OVMax= 4.67D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.52822200650 Delta-E= -0.000000000412 Rises=F Damp=F DIIS: error= 2.95D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.52822200650 IErMin= 9 ErrMin= 2.95D-07 ErrMax= 2.95D-07 EMaxC= 1.00D-01 BMatC= 8.51D-11 BMatP= 2.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-03 0.186D-02-0.130D-02-0.262D-01-0.600D-01-0.849D-01 Coeff-Com: -0.693D-01 0.408D+00 0.831D+00 Coeff: 0.112D-03 0.186D-02-0.130D-02-0.262D-01-0.600D-01-0.849D-01 Coeff: -0.693D-01 0.408D+00 0.831D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=2.87D-07 MaxDP=9.33D-06 DE=-4.12D-10 OVMax= 4.84D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.52822200670 Delta-E= -0.000000000205 Rises=F Damp=F DIIS: error= 2.19D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.52822200670 IErMin=10 ErrMin= 2.19D-07 ErrMax= 2.19D-07 EMaxC= 1.00D-01 BMatC= 8.45D-11 BMatP= 8.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-03 0.572D-02 0.128D-02-0.157D-01-0.506D-01-0.819D-01 Coeff-Com: -0.167D+00 0.108D+00 0.737D+00 0.464D+00 Coeff: -0.230D-03 0.572D-02 0.128D-02-0.157D-01-0.506D-01-0.819D-01 Coeff: -0.167D+00 0.108D+00 0.737D+00 0.464D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.45D-07 MaxDP=4.76D-06 DE=-2.05D-10 OVMax= 2.36D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.52822200677 Delta-E= -0.000000000070 Rises=F Damp=F DIIS: error= 8.77D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.52822200677 IErMin=11 ErrMin= 8.77D-08 ErrMax= 8.77D-08 EMaxC= 1.00D-01 BMatC= 8.31D-12 BMatP= 8.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.183D-03 0.291D-02 0.123D-02 0.575D-03-0.810D-02-0.216D-01 Coeff-Com: -0.741D-01-0.780D-01 0.171D+00 0.268D+00 0.739D+00 Coeff: -0.183D-03 0.291D-02 0.123D-02 0.575D-03-0.810D-02-0.216D-01 Coeff: -0.741D-01-0.780D-01 0.171D+00 0.268D+00 0.739D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=7.75D-08 MaxDP=2.69D-06 DE=-6.96D-11 OVMax= 1.27D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.52822200678 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 6.29D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.52822200678 IErMin=12 ErrMin= 6.29D-08 ErrMax= 6.29D-08 EMaxC= 1.00D-01 BMatC= 8.86D-12 BMatP= 8.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.848D-04 0.796D-03 0.658D-03 0.522D-02 0.854D-02 0.686D-02 Coeff-Com: -0.132D-01-0.105D+00-0.832D-01 0.100D+00 0.653D+00 0.427D+00 Coeff: -0.848D-04 0.796D-03 0.658D-03 0.522D-02 0.854D-02 0.686D-02 Coeff: -0.132D-01-0.105D+00-0.832D-01 0.100D+00 0.653D+00 0.427D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=3.63D-08 MaxDP=1.41D-06 DE=-1.23D-11 OVMax= 5.71D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.52822200679 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.96D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.52822200679 IErMin=13 ErrMin= 1.96D-08 ErrMax= 1.96D-08 EMaxC= 1.00D-01 BMatC= 5.15D-13 BMatP= 8.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.673D-05-0.225D-03 0.919D-04 0.270D-02 0.592D-02 0.834D-02 Coeff-Com: 0.858D-02-0.403D-01-0.796D-01 0.103D-01 0.189D+00 0.205D+00 Coeff-Com: 0.690D+00 Coeff: -0.673D-05-0.225D-03 0.919D-04 0.270D-02 0.592D-02 0.834D-02 Coeff: 0.858D-02-0.403D-01-0.796D-01 0.103D-01 0.189D+00 0.205D+00 Coeff: 0.690D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.37D-08 MaxDP=5.13D-07 DE=-2.73D-12 OVMax= 2.11D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.52822200679 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.77D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.52822200679 IErMin=14 ErrMin= 1.77D-08 ErrMax= 1.77D-08 EMaxC= 1.00D-01 BMatC= 4.94D-13 BMatP= 5.15D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-04-0.476D-03-0.161D-03 0.307D-03 0.165D-02 0.405D-02 Coeff-Com: 0.116D-01 0.613D-02-0.363D-01-0.268D-01-0.888D-01 0.193D-01 Coeff-Com: 0.599D+00 0.511D+00 Coeff: 0.252D-04-0.476D-03-0.161D-03 0.307D-03 0.165D-02 0.405D-02 Coeff: 0.116D-01 0.613D-02-0.363D-01-0.268D-01-0.888D-01 0.193D-01 Coeff: 0.599D+00 0.511D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=8.80D-09 MaxDP=3.36D-07 DE=-9.09D-13 OVMax= 1.34D-06 SCF Done: E(UB+HF-LYP) = -1486.52822201 A.U. after 14 cycles Convg = 0.8801D-08 -V/T = 2.4791 S**2 = 0.7550 KE= 1.005007667011D+03 PE=-7.028752224868D+03 EE= 2.837463892423D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Leave Link 502 at Sat Apr 12 23:59:09 2008, MaxMem= 1258291200 cpu: 151.7 (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= 2211 NPrTT= 12428 LenC2= 2200 LenP2D= 9508. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sat Apr 12 23:59:16 2008, MaxMem= 1258291200 cpu: 17.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 23:59:16 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sat Apr 12 23:59:39 2008, MaxMem= 1258291200 cpu: 78.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 3.96803531D-02 1.48326618D+00-6.46272709D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000062829 0.000023067 0.000140890 2 29 -0.000081326 -0.000044455 0.000032134 3 29 -0.000095081 -0.000073532 -0.000068809 4 29 0.000180662 0.000089129 0.000004885 5 29 0.000016550 -0.000021615 -0.000006941 6 29 -0.000029042 -0.000049295 -0.000148561 7 29 -0.000001761 -0.000023846 0.000008632 8 6 0.000133601 0.000296258 -0.000051522 9 8 -0.000186433 -0.000195710 0.000089293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296258 RMS 0.000107122 Leave Link 716 at Sat Apr 12 23:59:40 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000232010 RMS 0.000046008 Search for a local minimum. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 1.40D+00 RLast= 2.57D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00182 0.00962 0.03869 0.04244 0.05755 Eigenvalues --- 0.06407 0.07011 0.07094 0.07692 0.08168 Eigenvalues --- 0.09028 0.09436 0.10949 0.11175 0.11502 Eigenvalues --- 0.11757 0.12768 0.12964 0.14804 0.16638 Eigenvalues --- 1.066601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.83164397D-06. Quartic linear search produced a step of 0.69300. Iteration 1 RMS(Cart)= 0.00180912 RMS(Int)= 0.00004016 Iteration 2 RMS(Cart)= 0.00002323 RMS(Int)= 0.00001207 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.86189 0.00012 -0.00099 0.00088 -0.00010 4.86179 R2 4.64285 -0.00003 0.00107 -0.00006 0.00101 4.64386 R3 4.86248 0.00012 -0.00123 0.00070 -0.00052 4.86197 R4 4.53374 0.00001 0.00053 0.00045 0.00098 4.53472 R5 4.64790 -0.00004 0.00189 0.00029 0.00218 4.65008 R6 4.92856 0.00000 -0.00280 -0.00120 -0.00401 4.92455 R7 5.15263 0.00007 -0.00114 -0.00018 -0.00132 5.15131 R8 3.81685 0.00006 -0.00020 0.00012 -0.00007 3.81677 R9 4.93115 0.00002 -0.00074 -0.00033 -0.00107 4.93008 R10 6.18356 -0.00001 0.00444 0.00142 0.00586 6.18942 R11 5.11896 0.00006 -0.00230 -0.00082 -0.00312 5.11585 R12 3.83154 0.00003 0.00116 0.00047 0.00163 3.83318 R13 6.36815 -0.00011 -0.00691 -0.00373 -0.01064 6.35751 R14 2.29025 0.00023 0.00015 0.00021 0.00036 2.29061 A1 1.05693 -0.00002 0.00027 -0.00016 0.00011 1.05703 A2 2.00091 0.00006 -0.00089 0.00038 -0.00051 2.00040 A3 1.96679 -0.00001 -0.00044 -0.00034 -0.00078 1.96601 A4 1.95869 -0.00002 0.00075 0.00001 0.00076 1.95946 A5 1.05709 -0.00001 -0.00003 -0.00020 -0.00024 1.05686 A6 1.91285 0.00003 -0.00003 0.00046 0.00044 1.91329 A7 0.98570 0.00003 -0.00023 0.00013 -0.00009 0.98561 A8 2.50722 -0.00004 -0.00245 -0.00136 -0.00382 2.50341 A9 1.83225 -0.00003 0.00052 -0.00019 0.00033 1.83258 A10 1.06011 -0.00001 0.00060 0.00007 0.00066 1.06077 A11 1.06058 0.00000 0.00007 -0.00008 -0.00001 1.06057 A12 1.42348 -0.00003 -0.00036 -0.00054 -0.00090 1.42258 A13 1.02393 0.00005 0.00006 0.00044 0.00050 1.02442 A14 1.90316 0.00002 0.00016 0.00037 0.00054 1.90370 A15 0.98975 0.00002 -0.00010 0.00014 0.00004 0.98980 A16 2.52215 -0.00004 -0.00216 -0.00114 -0.00330 2.51885 A17 1.84044 -0.00003 0.00030 -0.00025 0.00005 1.84049 A18 0.97912 0.00004 0.00003 0.00036 0.00038 0.97950 A19 1.36704 0.00006 -0.00071 0.00027 -0.00045 1.36659 A20 2.46256 -0.00003 0.00092 0.00034 0.00122 2.46379 A21 1.38148 0.00001 0.00004 -0.00003 0.00001 1.38149 A22 2.35930 0.00002 0.00159 0.00108 0.00268 2.36199 A23 2.44032 -0.00003 -0.00030 -0.00057 -0.00082 2.43951 A24 2.54213 -0.00002 -0.00166 -0.00107 -0.00273 2.53939 A25 3.01529 -0.00002 0.00012 -0.00002 0.00010 3.01539 A26 1.81391 0.00000 -0.00043 -0.00024 -0.00068 1.81323 A27 3.00845 -0.00003 0.00000 -0.00017 -0.00017 3.00828 A28 3.82737 0.00003 0.00299 0.00145 0.00445 3.83182 A29 1.85025 -0.00005 0.00010 -0.00049 -0.00039 1.84986 A30 2.47508 -0.00002 -0.00262 -0.00117 -0.00379 2.47129 D1 1.68880 0.00001 0.00056 0.00030 0.00086 1.68965 D2 -0.58021 0.00000 0.00073 0.00025 0.00097 -0.57924 D3 0.51654 0.00001 -0.00014 0.00015 0.00002 0.51656 D4 -1.14764 0.00006 -0.00073 0.00065 -0.00008 -1.14773 D5 -1.52577 0.00003 -0.00188 -0.00066 -0.00254 -1.52831 D6 -0.35893 0.00004 0.00116 0.00088 0.00204 -0.35689 D7 2.99830 0.00005 0.00283 0.00234 0.00514 3.00344 D8 -1.67682 -0.00001 -0.00014 -0.00006 -0.00020 -1.67702 D9 0.59616 0.00000 -0.00088 -0.00018 -0.00106 0.59510 D10 0.54159 -0.00001 -0.00030 -0.00016 -0.00046 0.54113 D11 1.73389 0.00006 -0.00048 0.00038 -0.00011 1.73379 D12 1.13571 0.00003 -0.00041 0.00011 -0.00031 1.13541 D13 -1.74876 -0.00006 0.00068 -0.00042 0.00028 -1.74849 D14 -0.55646 0.00001 0.00050 0.00013 0.00063 -0.55583 D15 -1.15464 -0.00003 0.00057 -0.00015 0.00042 -1.15421 D16 1.01710 0.00004 -0.00021 0.00033 0.00013 1.01723 D17 -2.23496 0.00002 -0.00849 -0.00554 -0.01405 -2.24901 D18 -1.01224 -0.00003 0.00047 -0.00017 0.00031 -1.01193 D19 2.01888 -0.00004 -0.00782 -0.00604 -0.01387 2.00501 D20 -0.53000 -0.00001 0.00075 -0.00001 0.00074 -0.52926 D21 1.15150 -0.00006 0.00099 -0.00051 0.00048 1.15198 D22 1.50464 -0.00005 0.00157 0.00033 0.00189 1.50653 D23 0.34865 -0.00004 -0.00122 -0.00099 -0.00222 0.34644 D24 -2.98155 -0.00005 -0.00171 -0.00161 -0.00335 -2.98490 D25 -0.55703 -0.00002 0.00047 -0.00014 0.00032 -0.55671 D26 -1.80813 0.00000 0.00068 0.00016 0.00083 -1.80730 D27 0.47672 0.00000 0.00036 -0.00001 0.00035 0.47707 D28 -0.77437 0.00002 0.00057 0.00029 0.00086 -0.77352 D29 2.57832 0.00004 -0.00063 0.00052 -0.00011 2.57821 D30 0.76594 -0.00002 -0.00025 -0.00017 -0.00042 0.76552 D31 1.23927 0.00005 0.00283 0.00182 0.00465 1.24392 D32 -2.06860 0.00004 0.00215 0.00199 0.00414 -2.06446 D33 0.57178 0.00003 -0.00110 0.00000 -0.00110 0.57068 D34 -0.46726 0.00001 -0.00109 -0.00014 -0.00122 -0.46848 D35 1.82208 0.00000 -0.00042 -0.00005 -0.00047 1.82161 D36 0.78304 -0.00002 -0.00040 -0.00019 -0.00059 0.78245 D37 0.00725 0.00000 -0.00025 -0.00003 -0.00028 0.00697 D38 3.12750 0.00000 -0.00109 -0.00069 -0.00171 3.12578 D39 -2.56376 -0.00002 0.00071 -0.00026 0.00045 -2.56332 D40 -0.76758 0.00003 0.00071 0.00036 0.00107 -0.76651 D41 -1.22838 -0.00003 -0.00272 -0.00162 -0.00433 -1.23272 D42 2.07503 -0.00002 -0.00231 -0.00195 -0.00425 2.07079 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.008223 0.001800 NO RMS Displacement 0.001831 0.001200 NO Predicted change in Energy=-1.363247D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Apr 12 23:59:40 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 0.903518 1.230763 1.703631 2 29 0 0.933172 0.292348 -0.691681 3 29 0 -1.391931 -0.184666 -1.684591 4 29 0 1.245492 -1.177529 1.354178 5 29 0 2.425813 -1.570694 -0.935645 6 29 0 -0.127106 -2.014630 -0.632658 7 29 0 -1.072360 0.118922 0.739684 8 6 0 0.280030 -2.937035 1.127439 9 8 0 0.160528 -4.022979 1.652532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.572746 0.000000 3 Cu 4.330424 2.572842 0.000000 4 Cu 2.457424 2.538429 4.144381 0.000000 5 Cu 4.139000 2.399671 4.130033 2.605959 0.000000 6 Cu 4.129529 2.539650 2.460715 2.555833 2.608884 7 Cu 2.463632 2.470029 2.464021 2.725955 4.230691 8 C 4.253384 3.763602 4.275336 2.019750 3.275300 9 O 5.306265 4.971354 5.317816 3.059861 4.224202 6 7 8 9 6 Cu 0.000000 7 Cu 2.707189 0.000000 8 C 2.028430 3.364250 0.000000 9 O 3.055862 4.416859 1.212138 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.3932533 0.3774177 0.3072196 Leave Link 202 at Sat Apr 12 23:59:40 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. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1699.8786401333 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= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sat Apr 12 23:59:40 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= 2211 NPrTT= 12428 LenC2= 2200 LenP2D= 9509. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 555 NPtTot= 95048 NUsed= 98970 NTot= 99002 NSgBfM= 186 186 186 186. Leave Link 302 at Sat Apr 12 23:59:43 2008, MaxMem= 1258291200 cpu: 7.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 23:59:43 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7550 Leave Link 401 at Sat Apr 12 23:59:43 2008, MaxMem= 1258291200 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 98969 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306792928. IEnd= 239134 IEndB= 239134 NGot=1258291200 MDV= 955639203 LenX= 955639203 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= -1486.52821383698 DIIS: error= 1.55D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.52821383698 IErMin= 1 ErrMin= 1.55D-04 ErrMax= 1.55D-04 EMaxC= 1.00D-01 BMatC= 1.57D-05 BMatP= 1.57D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=4.80D-05 MaxDP=1.10D-03 OVMax= 1.43D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.52822358400 Delta-E= -0.000009747015 Rises=F Damp=F DIIS: error= 3.40D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.52822358400 IErMin= 2 ErrMin= 3.40D-05 ErrMax= 3.40D-05 EMaxC= 1.00D-01 BMatC= 1.46D-06 BMatP= 1.57D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.390D-01 0.961D+00 Coeff: 0.390D-01 0.961D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.98D-05 MaxDP=3.59D-04 DE=-9.75D-06 OVMax= 7.88D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.52822200617 Delta-E= 0.000001577831 Rises=F Damp=F DIIS: error= 6.77D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.52822358400 IErMin= 2 ErrMin= 3.40D-05 ErrMax= 6.77D-05 EMaxC= 1.00D-01 BMatC= 9.66D-06 BMatP= 1.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.536D-01 0.769D+00 0.285D+00 Coeff: -0.536D-01 0.769D+00 0.285D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=2.56D-04 DE= 1.58D-06 OVMax= 4.70D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.52822406737 Delta-E= -0.000002061200 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.52822406737 IErMin= 4 ErrMin= 1.05D-05 ErrMax= 1.05D-05 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 1.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.303D-01 0.350D+00 0.142D+00 0.538D+00 Coeff: -0.303D-01 0.350D+00 0.142D+00 0.538D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=2.70D-06 MaxDP=7.03D-05 DE=-2.06D-06 OVMax= 1.64D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.52822409433 Delta-E= -0.000000026957 Rises=F Damp=F DIIS: error= 6.09D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.52822409433 IErMin= 5 ErrMin= 6.09D-06 ErrMax= 6.09D-06 EMaxC= 1.00D-01 BMatC= 5.22D-08 BMatP= 1.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-01 0.133D+00 0.621D-01 0.399D+00 0.419D+00 Coeff: -0.129D-01 0.133D+00 0.621D-01 0.399D+00 0.419D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=2.80D-05 DE=-2.70D-08 OVMax= 8.32D-05 Cycle 6 Pass 1 IDiag 1: E= -1486.52822410789 Delta-E= -0.000000013565 Rises=F Damp=F DIIS: error= 2.77D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.52822410789 IErMin= 6 ErrMin= 2.77D-06 ErrMax= 2.77D-06 EMaxC= 1.00D-01 BMatC= 1.33D-08 BMatP= 5.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-02 0.350D-02 0.125D-01 0.179D+00 0.337D+00 0.469D+00 Coeff: -0.151D-02 0.350D-02 0.125D-01 0.179D+00 0.337D+00 0.469D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=6.23D-07 MaxDP=1.40D-05 DE=-1.36D-08 OVMax= 7.42D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.52822411170 Delta-E= -0.000000003807 Rises=F Damp=F DIIS: error= 6.42D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.52822411170 IErMin= 7 ErrMin= 6.42D-07 ErrMax= 6.42D-07 EMaxC= 1.00D-01 BMatC= 9.31D-10 BMatP= 1.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-02-0.201D-01-0.359D-02 0.336D-01 0.138D+00 0.255D+00 Coeff-Com: 0.596D+00 Coeff: 0.115D-02-0.201D-01-0.359D-02 0.336D-01 0.138D+00 0.255D+00 Coeff: 0.596D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=3.92D-07 MaxDP=1.24D-05 DE=-3.81D-09 OVMax= 5.77D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.52822411254 Delta-E= -0.000000000847 Rises=F Damp=F DIIS: error= 5.11D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.52822411254 IErMin= 8 ErrMin= 5.11D-07 ErrMax= 5.11D-07 EMaxC= 1.00D-01 BMatC= 2.88D-10 BMatP= 9.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-02-0.129D-01-0.658D-02-0.239D-01-0.272D-02 0.303D-01 Coeff-Com: 0.346D+00 0.669D+00 Coeff: 0.110D-02-0.129D-01-0.658D-02-0.239D-01-0.272D-02 0.303D-01 Coeff: 0.346D+00 0.669D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=3.10D-07 MaxDP=9.20D-06 DE=-8.47D-10 OVMax= 5.05D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.52822411301 Delta-E= -0.000000000465 Rises=F Damp=F DIIS: error= 3.11D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.52822411301 IErMin= 9 ErrMin= 3.11D-07 ErrMax= 3.11D-07 EMaxC= 1.00D-01 BMatC= 8.60D-11 BMatP= 2.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-03 0.134D-02-0.178D-02-0.250D-01-0.605D-01-0.829D-01 Coeff-Com: -0.794D-01 0.389D+00 0.860D+00 Coeff: 0.111D-03 0.134D-02-0.178D-02-0.250D-01-0.605D-01-0.829D-01 Coeff: -0.794D-01 0.389D+00 0.860D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=3.06D-07 MaxDP=9.24D-06 DE=-4.65D-10 OVMax= 5.19D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.52822411324 Delta-E= -0.000000000229 Rises=F Damp=F DIIS: error= 2.17D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.52822411324 IErMin=10 ErrMin= 2.17D-07 ErrMax= 2.17D-07 EMaxC= 1.00D-01 BMatC= 1.04D-10 BMatP= 8.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.221D-03 0.499D-02 0.665D-03-0.158D-01-0.523D-01-0.785D-01 Coeff-Com: -0.168D+00 0.104D+00 0.777D+00 0.428D+00 Coeff: -0.221D-03 0.499D-02 0.665D-03-0.158D-01-0.523D-01-0.785D-01 Coeff: -0.168D+00 0.104D+00 0.777D+00 0.428D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.44D-07 MaxDP=4.62D-06 DE=-2.29D-10 OVMax= 2.35D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.52822411331 Delta-E= -0.000000000075 Rises=F Damp=F DIIS: error= 9.10D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.52822411331 IErMin=11 ErrMin= 9.10D-08 ErrMax= 9.10D-08 EMaxC= 1.00D-01 BMatC= 6.53D-12 BMatP= 8.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D-03 0.203D-02 0.116D-02 0.421D-02 0.254D-02-0.346D-02 Coeff-Com: -0.445D-01-0.129D+00 0.386D-01 0.193D+00 0.935D+00 Coeff: -0.162D-03 0.203D-02 0.116D-02 0.421D-02 0.254D-02-0.346D-02 Coeff: -0.445D-01-0.129D+00 0.386D-01 0.193D+00 0.935D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=9.88D-08 MaxDP=3.25D-06 DE=-7.50D-11 OVMax= 1.65D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.52822411333 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 5.83D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.52822411333 IErMin=12 ErrMin= 5.83D-08 ErrMax= 5.83D-08 EMaxC= 1.00D-01 BMatC= 8.15D-12 BMatP= 6.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-03 0.104D-02 0.834D-03 0.550D-02 0.858D-02 0.715D-02 Coeff-Com: -0.148D-01-0.118D+00-0.759D-01 0.100D+00 0.755D+00 0.331D+00 Coeff: -0.105D-03 0.104D-02 0.834D-03 0.550D-02 0.858D-02 0.715D-02 Coeff: -0.148D-01-0.118D+00-0.759D-01 0.100D+00 0.755D+00 0.331D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=2.44D-08 MaxDP=8.38D-07 DE=-1.59D-11 OVMax= 3.63D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.52822411333 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.97D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.52822411333 IErMin=13 ErrMin= 1.97D-08 ErrMax= 1.97D-08 EMaxC= 1.00D-01 BMatC= 3.48D-13 BMatP= 6.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.177D-04-0.408D-03-0.829D-04 0.102D-02 0.293D-02 0.563D-02 Coeff-Com: 0.121D-01-0.496D-02-0.555D-01-0.189D-01-0.216D-01 0.121D+00 Coeff-Com: 0.958D+00 Coeff: 0.177D-04-0.408D-03-0.829D-04 0.102D-02 0.293D-02 0.563D-02 Coeff: 0.121D-01-0.496D-02-0.555D-01-0.189D-01-0.216D-01 0.121D+00 Coeff: 0.958D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.84D-08 MaxDP=6.40D-07 DE=-4.09D-12 OVMax= 2.88D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.52822411333 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.07D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.52822411333 IErMin=14 ErrMin= 1.07D-08 ErrMax= 1.07D-08 EMaxC= 1.00D-01 BMatC= 1.93D-13 BMatP= 3.48D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-04-0.419D-03-0.152D-03-0.419D-04 0.101D-02 0.273D-02 Coeff-Com: 0.971D-02 0.114D-01-0.265D-01-0.241D-01-0.116D+00 0.462D-01 Coeff-Com: 0.576D+00 0.521D+00 Coeff: 0.269D-04-0.419D-03-0.152D-03-0.419D-04 0.101D-02 0.273D-02 Coeff: 0.971D-02 0.114D-01-0.265D-01-0.241D-01-0.116D+00 0.462D-01 Coeff: 0.576D+00 0.521D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=5.95D-09 MaxDP=1.95D-07 DE=-9.09D-13 OVMax= 8.32D-07 SCF Done: E(UB+HF-LYP) = -1486.52822411 A.U. after 14 cycles Convg = 0.5951D-08 -V/T = 2.4791 S**2 = 0.7550 KE= 1.005007158415D+03 PE=-7.029004164345D+03 EE= 2.837590141683D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Leave Link 502 at Sun Apr 13 00:00:30 2008, MaxMem= 1258291200 cpu: 152.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2200 LenP2D= 9509. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sun Apr 13 00:00:37 2008, MaxMem= 1258291200 cpu: 18.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Apr 13 00:00:37 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 Sun Apr 13 00:01:08 2008, MaxMem= 1258291200 cpu: 78.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 4.21507006D-02 1.48267335D+00-6.47203328D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000087852 0.000008865 0.000150378 2 29 -0.000064638 -0.000065214 0.000035065 3 29 -0.000070337 -0.000111888 -0.000082649 4 29 0.000148932 0.000105667 0.000047395 5 29 0.000033568 -0.000027560 -0.000033093 6 29 -0.000079500 -0.000059869 -0.000124314 7 29 -0.000048199 0.000005679 0.000033852 8 6 0.000159049 0.000054429 0.000027754 9 8 -0.000166727 0.000089890 -0.000054388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166727 RMS 0.000085995 Leave Link 716 at Sun Apr 13 00:01:08 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000133898 RMS 0.000043604 Search for a local minimum. Step number 6 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 Trust test= 1.55D+00 RLast= 2.83D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00113 0.00947 0.03743 0.04243 0.05758 Eigenvalues --- 0.06326 0.06781 0.07087 0.07692 0.08156 Eigenvalues --- 0.08850 0.09373 0.10890 0.11075 0.11303 Eigenvalues --- 0.11764 0.12395 0.12912 0.13627 0.16556 Eigenvalues --- 1.169661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.93193433D-06. Quartic linear search produced a step of 1.21619. Iteration 1 RMS(Cart)= 0.00266718 RMS(Int)= 0.00010062 Iteration 2 RMS(Cart)= 0.00006218 RMS(Int)= 0.00003125 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.86179 0.00013 -0.00013 0.00147 0.00135 4.86313 R2 4.64386 -0.00006 0.00122 -0.00043 0.00079 4.64465 R3 4.86197 0.00013 -0.00063 0.00124 0.00063 4.86260 R4 4.53472 -0.00001 0.00119 0.00019 0.00138 4.53611 R5 4.65008 -0.00008 0.00265 -0.00030 0.00235 4.65242 R6 4.92455 0.00003 -0.00488 -0.00048 -0.00537 4.91917 R7 5.15131 0.00009 -0.00160 0.00057 -0.00104 5.15027 R8 3.81677 0.00005 -0.00009 0.00015 0.00007 3.81685 R9 4.93008 0.00004 -0.00130 0.00001 -0.00130 4.92878 R10 6.18942 -0.00003 0.00713 0.00078 0.00791 6.19733 R11 5.11585 0.00009 -0.00379 0.00018 -0.00360 5.11224 R12 3.83318 -0.00001 0.00199 0.00015 0.00214 3.83532 R13 6.35751 -0.00010 -0.01294 -0.00293 -0.01588 6.34163 R14 2.29061 -0.00009 0.00044 0.00001 0.00045 2.29106 A1 1.05703 -0.00002 0.00013 -0.00022 -0.00011 1.05693 A2 2.00040 0.00007 -0.00062 0.00063 0.00000 2.00041 A3 1.96601 -0.00001 -0.00095 -0.00029 -0.00123 1.96478 A4 1.95946 -0.00003 0.00093 -0.00021 0.00072 1.96017 A5 1.05686 -0.00001 -0.00029 -0.00017 -0.00047 1.05639 A6 1.91329 0.00004 0.00053 0.00051 0.00105 1.91434 A7 0.98561 0.00004 -0.00012 0.00033 0.00022 0.98583 A8 2.50341 -0.00003 -0.00464 -0.00101 -0.00566 2.49775 A9 1.83258 -0.00002 0.00040 -0.00013 0.00028 1.83285 A10 1.06077 -0.00002 0.00080 -0.00004 0.00076 1.06153 A11 1.06057 0.00000 -0.00001 -0.00007 -0.00009 1.06049 A12 1.42258 -0.00004 -0.00109 -0.00054 -0.00164 1.42094 A13 1.02442 0.00005 0.00060 0.00048 0.00107 1.02550 A14 1.90370 0.00002 0.00065 0.00032 0.00098 1.90468 A15 0.98980 0.00003 0.00005 0.00036 0.00041 0.99021 A16 2.51885 -0.00002 -0.00401 -0.00078 -0.00480 2.51406 A17 1.84049 -0.00002 0.00006 -0.00016 -0.00009 1.84041 A18 0.97950 0.00003 0.00046 0.00033 0.00077 0.98027 A19 1.36659 0.00007 -0.00055 0.00056 -0.00003 1.36656 A20 2.46379 -0.00003 0.00149 0.00017 0.00156 2.46534 A21 1.38149 0.00002 0.00002 0.00023 0.00024 1.38173 A22 2.36199 0.00001 0.00326 0.00088 0.00415 2.36613 A23 2.43951 -0.00004 -0.00099 -0.00066 -0.00152 2.43799 A24 2.53939 -0.00004 -0.00332 -0.00112 -0.00445 2.53495 A25 3.01539 -0.00002 0.00012 -0.00006 0.00006 3.01546 A26 1.81323 0.00000 -0.00082 -0.00019 -0.00102 1.81221 A27 3.00828 -0.00003 -0.00021 -0.00020 -0.00041 3.00787 A28 3.83182 0.00001 0.00541 0.00097 0.00639 3.83820 A29 1.84986 -0.00005 -0.00047 -0.00056 -0.00104 1.84882 A30 2.47129 0.00000 -0.00461 -0.00069 -0.00531 2.46598 D1 1.68965 0.00000 0.00104 0.00011 0.00114 1.69079 D2 -0.57924 -0.00001 0.00118 0.00010 0.00127 -0.57797 D3 0.51656 0.00001 0.00002 0.00017 0.00019 0.51675 D4 -1.14773 0.00005 -0.00010 0.00055 0.00045 -1.14728 D5 -1.52831 0.00004 -0.00309 -0.00030 -0.00337 -1.53169 D6 -0.35689 0.00003 0.00248 0.00070 0.00318 -0.35371 D7 3.00344 0.00004 0.00625 0.00201 0.00816 3.01160 D8 -1.67702 0.00000 -0.00024 0.00008 -0.00015 -1.67717 D9 0.59510 0.00002 -0.00129 0.00005 -0.00124 0.59386 D10 0.54113 -0.00001 -0.00056 -0.00015 -0.00070 0.54043 D11 1.73379 0.00006 -0.00013 0.00047 0.00034 1.73412 D12 1.13541 0.00003 -0.00037 0.00017 -0.00021 1.13520 D13 -1.74849 -0.00007 0.00033 -0.00059 -0.00024 -1.74873 D14 -0.55583 0.00000 0.00076 0.00003 0.00079 -0.55504 D15 -1.15421 -0.00003 0.00052 -0.00027 0.00025 -1.15396 D16 1.01723 0.00004 0.00016 0.00040 0.00056 1.01779 D17 -2.24901 0.00002 -0.01709 -0.00500 -0.02212 -2.27113 D18 -1.01193 -0.00004 0.00037 -0.00034 0.00004 -1.01190 D19 2.00501 -0.00005 -0.01687 -0.00575 -0.02264 1.98237 D20 -0.52926 -0.00002 0.00090 -0.00018 0.00071 -0.52855 D21 1.15198 -0.00005 0.00058 -0.00048 0.00011 1.15209 D22 1.50653 -0.00005 0.00230 -0.00002 0.00226 1.50880 D23 0.34644 -0.00004 -0.00270 -0.00083 -0.00353 0.34290 D24 -2.98490 -0.00005 -0.00407 -0.00138 -0.00551 -2.99041 D25 -0.55671 -0.00003 0.00039 -0.00028 0.00011 -0.55660 D26 -1.80730 -0.00002 0.00101 -0.00002 0.00097 -1.80633 D27 0.47707 0.00001 0.00042 0.00010 0.00052 0.47759 D28 -0.77352 0.00003 0.00104 0.00035 0.00138 -0.77214 D29 2.57821 0.00003 -0.00013 0.00043 0.00031 2.57852 D30 0.76552 -0.00003 -0.00051 -0.00031 -0.00081 0.76471 D31 1.24392 0.00003 0.00565 0.00140 0.00704 1.25096 D32 -2.06446 0.00004 0.00504 0.00174 0.00679 -2.05767 D33 0.57068 0.00004 -0.00134 0.00030 -0.00103 0.56965 D34 -0.46848 0.00001 -0.00148 -0.00009 -0.00156 -0.47005 D35 1.82161 0.00000 -0.00057 0.00010 -0.00047 1.82114 D36 0.78245 -0.00003 -0.00072 -0.00029 -0.00101 0.78144 D37 0.00697 0.00001 -0.00034 0.00002 -0.00032 0.00664 D38 3.12578 0.00000 -0.00208 -0.00060 -0.00251 3.12327 D39 -2.56332 -0.00001 0.00054 -0.00012 0.00041 -2.56290 D40 -0.76651 0.00003 0.00130 0.00041 0.00170 -0.76481 D41 -1.23272 -0.00002 -0.00527 -0.00118 -0.00644 -1.23915 D42 2.07079 -0.00003 -0.00516 -0.00167 -0.00680 2.06398 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.012517 0.001800 NO RMS Displacement 0.002727 0.001200 NO Predicted change in Energy=-1.885717D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Apr 13 00:01:09 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 0.902872 1.229147 1.704953 2 29 0 0.931939 0.293618 -0.692260 3 29 0 -1.393588 -0.185258 -1.684144 4 29 0 1.250220 -1.178244 1.351686 5 29 0 2.427831 -1.567666 -0.936936 6 29 0 -0.123898 -2.015170 -0.635079 7 29 0 -1.070868 0.112943 0.740761 8 6 0 0.278743 -2.934964 1.128721 9 8 0 0.153904 -4.019907 1.655186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.573459 0.000000 3 Cu 4.331310 2.573175 0.000000 4 Cu 2.457841 2.538778 4.146324 0.000000 5 Cu 4.138508 2.400404 4.131902 2.603115 0.000000 6 Cu 4.129842 2.539401 2.461956 2.556536 2.608198 7 Cu 2.463986 2.469296 2.464393 2.725406 4.228476 8 C 4.249871 3.763825 4.274317 2.019788 3.279485 9 O 5.302452 4.972156 5.315109 3.060893 4.231232 6 7 8 9 6 Cu 0.000000 7 Cu 2.705282 0.000000 8 C 2.029564 3.355845 0.000000 9 O 3.056380 4.406437 1.212374 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.3929084 0.3775655 0.3074104 Leave Link 202 at Sun Apr 13 00:01:09 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1699.9140800835 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= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Apr 13 00:01:09 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= 2211 NPrTT= 12428 LenC2= 2200 LenP2D= 9509. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 555 NPtTot= 95048 NUsed= 98970 NTot= 99002 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:01:13 2008, MaxMem= 1258291200 cpu: 8.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Apr 13 00:01:13 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. of initial guess= 0.7550 Leave Link 401 at Sun Apr 13 00:01:13 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 98969 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306792928. IEnd= 239134 IEndB= 239134 NGot=1258291200 MDV= 955639203 LenX= 955639203 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= -1486.52820294486 DIIS: error= 2.47D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.52820294486 IErMin= 1 ErrMin= 2.47D-04 ErrMax= 2.47D-04 EMaxC= 1.00D-01 BMatC= 3.62D-05 BMatP= 3.62D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.47D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=6.87D-05 MaxDP=1.73D-03 OVMax= 2.22D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.52822564449 Delta-E= -0.000022699636 Rises=F Damp=F DIIS: error= 5.23D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.52822564449 IErMin= 2 ErrMin= 5.23D-05 ErrMax= 5.23D-05 EMaxC= 1.00D-01 BMatC= 2.63D-06 BMatP= 3.62D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-01 0.989D+00 Coeff: 0.106D-01 0.989D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=2.81D-05 MaxDP=4.42D-04 DE=-2.27D-05 OVMax= 1.21D-03 Cycle 3 Pass 1 IDiag 1: E= -1486.52822258454 Delta-E= 0.000003059954 Rises=F Damp=F DIIS: error= 1.01D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.52822564449 IErMin= 2 ErrMin= 5.23D-05 ErrMax= 1.01D-04 EMaxC= 1.00D-01 BMatC= 1.79D-05 BMatP= 2.63D-06 IDIUse=3 WtCom= 4.99D-01 WtEn= 5.01D-01 Coeff-Com: -0.557D-01 0.778D+00 0.278D+00 Coeff-En: 0.000D+00 0.771D+00 0.229D+00 Coeff: -0.278D-01 0.774D+00 0.254D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.59D-05 MaxDP=3.14D-04 DE= 3.06D-06 OVMax= 6.61D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.52822661442 Delta-E= -0.000004029886 Rises=F Damp=F DIIS: error= 2.10D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.52822661442 IErMin= 4 ErrMin= 2.10D-05 ErrMax= 2.10D-05 EMaxC= 1.00D-01 BMatC= 1.69D-07 BMatP= 2.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.300D-01 0.327D+00 0.980D-01 0.605D+00 Coeff: -0.300D-01 0.327D+00 0.980D-01 0.605D+00 Gap= 0.056 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=4.56D-06 MaxDP=1.08D-04 DE=-4.03D-06 OVMax= 2.78D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.52822668591 Delta-E= -0.000000071490 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.52822668591 IErMin= 5 ErrMin= 1.07D-05 ErrMax= 1.07D-05 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 1.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-01 0.125D+00 0.369D-01 0.432D+00 0.419D+00 Coeff: -0.131D-01 0.125D+00 0.369D-01 0.432D+00 0.419D+00 Gap= 0.056 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=4.50D-05 DE=-7.15D-08 OVMax= 1.24D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.52822671617 Delta-E= -0.000000030253 Rises=F Damp=F DIIS: error= 4.28D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.52822671617 IErMin= 6 ErrMin= 4.28D-06 ErrMax= 4.28D-06 EMaxC= 1.00D-01 BMatC= 3.15D-08 BMatP= 1.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-02-0.238D-02 0.259D-02 0.189D+00 0.348D+00 0.465D+00 Coeff: -0.129D-02-0.238D-02 0.259D-02 0.189D+00 0.348D+00 0.465D+00 Gap= 0.056 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=9.22D-07 MaxDP=1.90D-05 DE=-3.03D-08 OVMax= 1.06D-04 Cycle 7 Pass 1 IDiag 1: E= -1486.52822672484 Delta-E= -0.000000008672 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.52822672484 IErMin= 7 ErrMin= 1.05D-06 ErrMax= 1.05D-06 EMaxC= 1.00D-01 BMatC= 1.81D-09 BMatP= 3.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-02-0.192D-01-0.451D-02 0.428D-01 0.147D+00 0.244D+00 Coeff-Com: 0.589D+00 Coeff: 0.105D-02-0.192D-01-0.451D-02 0.428D-01 0.147D+00 0.244D+00 Coeff: 0.589D+00 Gap= 0.056 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=5.35D-07 MaxDP=1.91D-05 DE=-8.67D-09 OVMax= 7.97D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.52822672651 Delta-E= -0.000000001667 Rises=F Damp=F DIIS: error= 6.60D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.52822672651 IErMin= 8 ErrMin= 6.60D-07 ErrMax= 6.60D-07 EMaxC= 1.00D-01 BMatC= 7.39D-10 BMatP= 1.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-02-0.125D-01-0.494D-02-0.229D-01 0.254D-02 0.330D-01 Coeff-Com: 0.395D+00 0.609D+00 Coeff: 0.110D-02-0.125D-01-0.494D-02-0.229D-01 0.254D-02 0.330D-01 Coeff: 0.395D+00 0.609D+00 Gap= 0.056 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=4.31D-07 MaxDP=1.34D-05 DE=-1.67D-09 OVMax= 6.98D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.52822672746 Delta-E= -0.000000000955 Rises=F Damp=F DIIS: error= 4.49D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.52822672746 IErMin= 9 ErrMin= 4.49D-07 ErrMax= 4.49D-07 EMaxC= 1.00D-01 BMatC= 1.95D-10 BMatP= 7.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-03 0.348D-03-0.965D-03-0.282D-01-0.583D-01-0.725D-01 Coeff-Com: -0.244D-01 0.368D+00 0.816D+00 Coeff: 0.218D-03 0.348D-03-0.965D-03-0.282D-01-0.583D-01-0.725D-01 Coeff: -0.244D-01 0.368D+00 0.816D+00 Gap= 0.056 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=4.20D-07 MaxDP=1.25D-05 DE=-9.55D-10 OVMax= 7.11D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.52822672795 Delta-E= -0.000000000489 Rises=F Damp=F DIIS: error= 3.21D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.52822672795 IErMin=10 ErrMin= 3.21D-07 ErrMax= 3.21D-07 EMaxC= 1.00D-01 BMatC= 1.71D-10 BMatP= 1.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-03 0.477D-02 0.124D-02-0.173D-01-0.513D-01-0.711D-01 Coeff-Com: -0.158D+00 0.771D-01 0.706D+00 0.508D+00 Coeff: -0.196D-03 0.477D-02 0.124D-02-0.173D-01-0.513D-01-0.711D-01 Coeff: -0.158D+00 0.771D-01 0.706D+00 0.508D+00 Gap= 0.056 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=2.39D-07 MaxDP=7.97D-06 DE=-4.89D-10 OVMax= 4.00D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.52822672812 Delta-E= -0.000000000173 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.52822672812 IErMin=11 ErrMin= 1.38D-07 ErrMax= 1.38D-07 EMaxC= 1.00D-01 BMatC= 2.32D-11 BMatP= 1.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-03 0.312D-02 0.108D-02-0.152D-02-0.146D-01-0.242D-01 Coeff-Com: -0.935D-01-0.684D-01 0.232D+00 0.306D+00 0.661D+00 Coeff: -0.203D-03 0.312D-02 0.108D-02-0.152D-02-0.146D-01-0.242D-01 Coeff: -0.935D-01-0.684D-01 0.232D+00 0.306D+00 0.661D+00 Gap= 0.056 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.15D-07 MaxDP=3.90D-06 DE=-1.73D-10 OVMax= 1.90D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.52822672816 Delta-E= -0.000000000039 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.52822672816 IErMin=12 ErrMin= 1.11D-07 ErrMax= 1.11D-07 EMaxC= 1.00D-01 BMatC= 2.53D-11 BMatP= 2.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-03 0.100D-02 0.530D-03 0.580D-02 0.789D-02 0.733D-02 Coeff-Com: -0.224D-01-0.109D+00-0.763D-01 0.865D-01 0.629D+00 0.470D+00 Coeff: -0.110D-03 0.100D-02 0.530D-03 0.580D-02 0.789D-02 0.733D-02 Coeff: -0.224D-01-0.109D+00-0.763D-01 0.865D-01 0.629D+00 0.470D+00 Gap= 0.056 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=7.16D-08 MaxDP=2.44D-06 DE=-3.91D-11 OVMax= 1.17D-05 Cycle 13 Pass 1 IDiag 1: E= -1486.52822672817 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 3.00D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.52822672817 IErMin=13 ErrMin= 3.00D-08 ErrMax= 3.00D-08 EMaxC= 1.00D-01 BMatC= 1.15D-12 BMatP= 2.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-04-0.125D-04 0.978D-04 0.294D-02 0.592D-02 0.697D-02 Coeff-Com: 0.293D-02-0.407D-01-0.710D-01 0.883D-02 0.198D+00 0.213D+00 Coeff-Com: 0.672D+00 Coeff: -0.217D-04-0.125D-04 0.978D-04 0.294D-02 0.592D-02 0.697D-02 Coeff: 0.293D-02-0.407D-01-0.710D-01 0.883D-02 0.198D+00 0.213D+00 Coeff: 0.672D+00 Gap= 0.056 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.88D-08 MaxDP=6.93D-07 DE=-8.19D-12 OVMax= 2.89D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.52822672817 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.02D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.52822672817 IErMin=13 ErrMin= 3.00D-08 ErrMax= 3.02D-08 EMaxC= 1.00D-01 BMatC= 1.22D-12 BMatP= 1.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.313D-04-0.458D-03-0.163D-03-0.294D-03 0.966D-03 0.194D-02 Coeff-Com: 0.116D-01 0.183D-01-0.237D-01-0.314D-01-0.135D+00-0.319D-01 Coeff-Com: 0.628D+00 0.563D+00 Coeff: 0.313D-04-0.458D-03-0.163D-03-0.294D-03 0.966D-03 0.194D-02 Coeff: 0.116D-01 0.183D-01-0.237D-01-0.314D-01-0.135D+00-0.319D-01 Coeff: 0.628D+00 0.563D+00 Gap= 0.056 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.59D-08 MaxDP=5.77D-07 DE=-1.82D-12 OVMax= 2.40D-06 Cycle 15 Pass 1 IDiag 1: E= -1486.52822672818 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 9.80D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1486.52822672818 IErMin=15 ErrMin= 9.80D-09 ErrMax= 9.80D-09 EMaxC= 1.00D-01 BMatC= 1.42D-13 BMatP= 1.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.177D-04-0.187D-03-0.844D-04-0.684D-03-0.895D-03-0.556D-03 Coeff-Com: 0.431D-02 0.146D-01 0.598D-02-0.156D-01-0.924D-01-0.506D-01 Coeff-Com: 0.495D-01 0.303D+00 0.783D+00 Coeff: 0.177D-04-0.187D-03-0.844D-04-0.684D-03-0.895D-03-0.556D-03 Coeff: 0.431D-02 0.146D-01 0.598D-02-0.156D-01-0.924D-01-0.506D-01 Coeff: 0.495D-01 0.303D+00 0.783D+00 Gap= 0.056 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=7.27D-09 MaxDP=2.42D-07 DE=-3.64D-12 OVMax= 1.08D-06 SCF Done: E(UB+HF-LYP) = -1486.52822673 A.U. after 15 cycles Convg = 0.7269D-08 -V/T = 2.4791 S**2 = 0.7550 KE= 1.005007556474D+03 PE=-7.029078927843D+03 EE= 2.837629064557D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Leave Link 502 at Sun Apr 13 00:02:03 2008, MaxMem= 1258291200 cpu: 156.5 (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= 2211 NPrTT= 12428 LenC2= 2200 LenP2D= 9509. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sun Apr 13 00:02:09 2008, MaxMem= 1258291200 cpu: 17.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Apr 13 00:02:09 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 Sun Apr 13 00:02:29 2008, MaxMem= 1258291200 cpu: 78.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 4.53408578D-02 1.48127363D+00-6.48022745D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000072391 -0.000028143 0.000109242 2 29 -0.000047104 -0.000078903 0.000035723 3 29 -0.000011347 -0.000131579 -0.000043647 4 29 0.000076495 0.000096235 0.000074485 5 29 0.000053960 -0.000035240 -0.000067542 6 29 -0.000122306 -0.000057268 -0.000057542 7 29 -0.000080174 0.000049615 0.000046276 8 6 0.000191519 -0.000252235 0.000132227 9 8 -0.000133433 0.000437518 -0.000229222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437518 RMS 0.000134515 Leave Link 716 at Sun Apr 13 00:02:30 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000477305 RMS 0.000065063 Search for a local minimum. Step number 7 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 Trust test= 1.39D+00 RLast= 4.36D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00088 0.00977 0.03458 0.04244 0.05472 Eigenvalues --- 0.05866 0.06627 0.07108 0.07684 0.08063 Eigenvalues --- 0.08253 0.09230 0.09978 0.11001 0.11319 Eigenvalues --- 0.11725 0.12123 0.12787 0.13483 0.16937 Eigenvalues --- 1.346691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.60628265D-06. Quartic linear search produced a step of 0.64588. Iteration 1 RMS(Cart)= 0.00189411 RMS(Int)= 0.00006285 Iteration 2 RMS(Cart)= 0.00004007 RMS(Int)= 0.00002691 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.86313 0.00010 0.00087 0.00138 0.00225 4.86538 R2 4.64465 -0.00008 0.00051 -0.00086 -0.00035 4.64430 R3 4.86260 0.00010 0.00041 0.00114 0.00156 4.86416 R4 4.53611 -0.00002 0.00089 0.00003 0.00092 4.53703 R5 4.65242 -0.00012 0.00152 -0.00107 0.00045 4.65287 R6 4.91917 0.00006 -0.00347 0.00049 -0.00299 4.91618 R7 5.15027 0.00009 -0.00067 0.00087 0.00020 5.15047 R8 3.81685 0.00001 0.00005 0.00003 0.00009 3.81694 R9 4.92878 0.00006 -0.00084 0.00032 -0.00052 4.92826 R10 6.19733 -0.00006 0.00511 -0.00079 0.00432 6.20165 R11 5.11224 0.00010 -0.00233 0.00088 -0.00144 5.11080 R12 3.83532 -0.00007 0.00138 -0.00043 0.00096 3.83628 R13 6.34163 -0.00007 -0.01026 -0.00020 -0.01047 6.33116 R14 2.29106 -0.00048 0.00029 -0.00013 0.00015 2.29121 A1 1.05693 -0.00003 -0.00007 -0.00027 -0.00035 1.05658 A2 2.00041 0.00005 0.00000 0.00063 0.00063 2.00104 A3 1.96478 0.00001 -0.00079 -0.00005 -0.00084 1.96395 A4 1.96017 -0.00003 0.00046 -0.00034 0.00012 1.96029 A5 1.05639 0.00000 -0.00030 -0.00012 -0.00042 1.05597 A6 1.91434 0.00004 0.00068 0.00049 0.00118 1.91552 A7 0.98583 0.00003 0.00014 0.00021 0.00035 0.98618 A8 2.49775 -0.00002 -0.00365 -0.00018 -0.00383 2.49392 A9 1.83285 0.00000 0.00018 -0.00026 -0.00007 1.83279 A10 1.06153 -0.00003 0.00049 -0.00026 0.00022 1.06175 A11 1.06049 -0.00001 -0.00006 -0.00014 -0.00020 1.06029 A12 1.42094 -0.00004 -0.00106 -0.00041 -0.00148 1.41946 A13 1.02550 0.00003 0.00069 0.00033 0.00101 1.02651 A14 1.90468 0.00001 0.00063 0.00025 0.00089 1.90557 A15 0.99021 0.00003 0.00027 0.00021 0.00047 0.99068 A16 2.51406 -0.00001 -0.00310 -0.00005 -0.00315 2.51091 A17 1.84041 -0.00001 -0.00006 -0.00022 -0.00027 1.84014 A18 0.98027 0.00002 0.00050 0.00022 0.00071 0.98098 A19 1.36656 0.00007 -0.00002 0.00070 0.00066 1.36723 A20 2.46534 -0.00003 0.00100 -0.00005 0.00086 2.46621 A21 1.38173 0.00004 0.00016 0.00019 0.00035 1.38208 A22 2.36613 0.00001 0.00268 0.00040 0.00308 2.36921 A23 2.43799 -0.00004 -0.00098 -0.00052 -0.00139 2.43660 A24 2.53495 -0.00005 -0.00287 -0.00060 -0.00348 2.53147 A25 3.01546 -0.00001 0.00004 -0.00010 -0.00005 3.01540 A26 1.81221 -0.00002 -0.00066 -0.00014 -0.00080 1.81141 A27 3.00787 -0.00002 -0.00027 -0.00018 -0.00045 3.00742 A28 3.83820 0.00000 0.00412 -0.00002 0.00411 3.84231 A29 1.84882 -0.00005 -0.00067 -0.00048 -0.00115 1.84768 A30 2.46598 0.00001 -0.00343 0.00016 -0.00327 2.46271 D1 1.69079 0.00000 0.00074 -0.00003 0.00070 1.69149 D2 -0.57797 -0.00001 0.00082 -0.00009 0.00073 -0.57725 D3 0.51675 0.00001 0.00012 0.00014 0.00027 0.51701 D4 -1.14728 0.00003 0.00029 0.00070 0.00099 -1.14629 D5 -1.53169 0.00003 -0.00218 0.00029 -0.00187 -1.53356 D6 -0.35371 0.00001 0.00205 0.00015 0.00220 -0.35151 D7 3.01160 0.00004 0.00527 0.00119 0.00636 3.01796 D8 -1.67717 0.00000 -0.00010 0.00008 -0.00002 -1.67719 D9 0.59386 0.00003 -0.00080 0.00028 -0.00052 0.59334 D10 0.54043 0.00000 -0.00045 -0.00009 -0.00054 0.53989 D11 1.73412 0.00004 0.00022 0.00046 0.00068 1.73480 D12 1.13520 0.00002 -0.00014 0.00021 0.00007 1.13527 D13 -1.74873 -0.00005 -0.00016 -0.00064 -0.00078 -1.74951 D14 -0.55504 -0.00001 0.00051 -0.00008 0.00043 -0.55460 D15 -1.15396 -0.00002 0.00016 -0.00034 -0.00017 -1.15414 D16 1.01779 0.00002 0.00036 0.00030 0.00067 1.01846 D17 -2.27113 0.00001 -0.01429 -0.00276 -0.01708 -2.28821 D18 -1.01190 -0.00003 0.00002 -0.00036 -0.00033 -1.01223 D19 1.98237 -0.00004 -0.01463 -0.00343 -0.01808 1.96429 D20 -0.52855 -0.00002 0.00046 -0.00034 0.00012 -0.52843 D21 1.15209 -0.00003 0.00007 -0.00071 -0.00064 1.15145 D22 1.50880 -0.00005 0.00146 -0.00048 0.00097 1.50977 D23 0.34290 -0.00002 -0.00228 -0.00026 -0.00255 0.34036 D24 -2.99041 -0.00004 -0.00356 -0.00088 -0.00449 -2.99490 D25 -0.55660 -0.00003 0.00007 -0.00032 -0.00025 -0.55686 D26 -1.80633 -0.00002 0.00063 -0.00014 0.00048 -1.80585 D27 0.47759 0.00001 0.00033 -0.00011 0.00022 0.47781 D28 -0.77214 0.00002 0.00089 0.00007 0.00096 -0.77118 D29 2.57852 0.00003 0.00020 0.00065 0.00086 2.57938 D30 0.76471 -0.00002 -0.00052 -0.00012 -0.00064 0.76407 D31 1.25096 0.00001 0.00454 0.00028 0.00482 1.25577 D32 -2.05767 0.00004 0.00438 0.00108 0.00548 -2.05219 D33 0.56965 0.00005 -0.00067 0.00053 -0.00014 0.56951 D34 -0.47005 0.00002 -0.00101 0.00032 -0.00068 -0.47072 D35 1.82114 0.00001 -0.00031 0.00014 -0.00017 1.82097 D36 0.78144 -0.00002 -0.00065 -0.00007 -0.00071 0.78073 D37 0.00664 0.00001 -0.00021 0.00008 -0.00013 0.00652 D38 3.12327 0.00000 -0.00162 -0.00029 -0.00176 3.12151 D39 -2.56290 0.00000 0.00027 -0.00038 -0.00012 -2.56302 D40 -0.76481 0.00002 0.00110 0.00008 0.00118 -0.76363 D41 -1.23915 0.00000 -0.00416 -0.00012 -0.00427 -1.24342 D42 2.06398 -0.00003 -0.00439 -0.00098 -0.00535 2.05863 Item Value Threshold Converged? Maximum Force 0.000477 0.000450 NO RMS Force 0.000065 0.000300 YES Maximum Displacement 0.008849 0.001800 NO RMS Displacement 0.001933 0.001200 NO Predicted change in Energy=-1.289443D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Apr 13 00:02:30 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 0.902910 1.227811 1.706986 2 29 0 0.930888 0.294113 -0.692230 3 29 0 -1.395056 -0.186806 -1.684293 4 29 0 1.253727 -1.178383 1.350290 5 29 0 2.429167 -1.565737 -0.937998 6 29 0 -0.121955 -2.015693 -0.637023 7 29 0 -1.069852 0.109447 0.741274 8 6 0 0.278107 -2.933096 1.129194 9 8 0 0.149221 -4.017157 1.656687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.574648 0.000000 3 Cu 4.333886 2.574002 0.000000 4 Cu 2.457657 2.538574 4.148249 0.000000 5 Cu 4.138757 2.400892 4.133169 2.601531 0.000000 6 Cu 4.130986 2.539040 2.462192 2.557929 2.607924 7 Cu 2.464777 2.468196 2.465137 2.725513 4.227212 8 C 4.247042 3.762789 4.272855 2.019835 3.281769 9 O 5.299082 4.971464 5.312112 3.061445 4.235564 6 7 8 9 6 Cu 0.000000 7 Cu 2.704520 0.000000 8 C 2.030074 3.350304 0.000000 9 O 3.056223 4.399202 1.212456 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.3925335 0.3777761 0.3074427 Leave Link 202 at Sun Apr 13 00:02:30 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. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1699.8597771567 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= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Apr 13 00:02:31 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2200 LenP2D= 9507. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 555 NPtTot= 95048 NUsed= 98970 NTot= 99002 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:02:34 2008, MaxMem= 1258291200 cpu: 7.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Apr 13 00:02:34 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. of initial guess= 0.7550 Leave Link 401 at Sun Apr 13 00:02:35 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 98969 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306792928. IEnd= 239134 IEndB= 239134 NGot=1258291200 MDV= 955639203 LenX= 955639203 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= -1486.52821597969 DIIS: error= 1.90D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.52821597969 IErMin= 1 ErrMin= 1.90D-04 ErrMax= 1.90D-04 EMaxC= 1.00D-01 BMatC= 1.96D-05 BMatP= 1.96D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.90D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=4.71D-05 MaxDP=1.31D-03 OVMax= 1.65D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.52822810350 Delta-E= -0.000012123805 Rises=F Damp=F DIIS: error= 3.93D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.52822810350 IErMin= 2 ErrMin= 3.93D-05 ErrMax= 3.93D-05 EMaxC= 1.00D-01 BMatC= 1.03D-06 BMatP= 1.96D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-01 0.102D+01 Coeff: -0.190D-01 0.102D+01 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.82D-05 MaxDP=2.93D-04 DE=-1.21D-05 OVMax= 8.45D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.52822697906 Delta-E= 0.000001124440 Rises=F Damp=F DIIS: error= 6.76D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.52822810350 IErMin= 2 ErrMin= 3.93D-05 ErrMax= 6.76D-05 EMaxC= 1.00D-01 BMatC= 6.39D-06 BMatP= 1.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.569D-01 0.777D+00 0.280D+00 Coeff: -0.569D-01 0.777D+00 0.280D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=1.95D-04 DE= 1.12D-06 OVMax= 4.86D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.52822853253 Delta-E= -0.000001553469 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.52822853253 IErMin= 4 ErrMin= 1.08D-05 ErrMax= 1.08D-05 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 1.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.298D-01 0.340D+00 0.148D+00 0.542D+00 Coeff: -0.298D-01 0.340D+00 0.148D+00 0.542D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=2.80D-06 MaxDP=6.34D-05 DE=-1.55D-06 OVMax= 1.63D-04 Cycle 5 Pass 1 IDiag 1: E= -1486.52822856284 Delta-E= -0.000000030315 Rises=F Damp=F DIIS: error= 7.14D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.52822856284 IErMin= 5 ErrMin= 7.14D-06 ErrMax= 7.14D-06 EMaxC= 1.00D-01 BMatC= 4.34D-08 BMatP= 1.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-01 0.122D+00 0.698D-01 0.369D+00 0.451D+00 Coeff: -0.118D-01 0.122D+00 0.698D-01 0.369D+00 0.451D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=2.90D-05 DE=-3.03D-08 OVMax= 8.18D-05 Cycle 6 Pass 1 IDiag 1: E= -1486.52822857441 Delta-E= -0.000000011563 Rises=F Damp=F DIIS: error= 3.35D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.52822857441 IErMin= 6 ErrMin= 3.35D-06 ErrMax= 3.35D-06 EMaxC= 1.00D-01 BMatC= 1.69D-08 BMatP= 4.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-02 0.107D-02 0.203D-01 0.164D+00 0.379D+00 0.437D+00 Coeff: -0.113D-02 0.107D-02 0.203D-01 0.164D+00 0.379D+00 0.437D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=6.26D-07 MaxDP=1.19D-05 DE=-1.16D-08 OVMax= 6.36D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.52822857882 Delta-E= -0.000000004415 Rises=F Damp=F DIIS: error= 6.04D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.52822857882 IErMin= 7 ErrMin= 6.04D-07 ErrMax= 6.04D-07 EMaxC= 1.00D-01 BMatC= 8.75D-10 BMatP= 1.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.912D-03-0.161D-01 0.114D-02 0.438D-01 0.163D+00 0.239D+00 Coeff-Com: 0.568D+00 Coeff: 0.912D-03-0.161D-01 0.114D-02 0.438D-01 0.163D+00 0.239D+00 Coeff: 0.568D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=3.36D-07 MaxDP=1.09D-05 DE=-4.41D-09 OVMax= 4.83D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.52822857945 Delta-E= -0.000000000626 Rises=F Damp=F DIIS: error= 4.88D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.52822857945 IErMin= 8 ErrMin= 4.88D-07 ErrMax= 4.88D-07 EMaxC= 1.00D-01 BMatC= 4.14D-10 BMatP= 8.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.988D-03-0.120D-01-0.623D-02-0.155D-01 0.169D-02 0.364D-01 Coeff-Com: 0.425D+00 0.570D+00 Coeff: 0.988D-03-0.120D-01-0.623D-02-0.155D-01 0.169D-02 0.364D-01 Coeff: 0.425D+00 0.570D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=2.80D-07 MaxDP=7.65D-06 DE=-6.26D-10 OVMax= 4.41D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.52822857986 Delta-E= -0.000000000412 Rises=F Damp=F DIIS: error= 2.87D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.52822857986 IErMin= 9 ErrMin= 2.87D-07 ErrMax= 2.87D-07 EMaxC= 1.00D-01 BMatC= 7.47D-11 BMatP= 4.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-03-0.365D-04-0.328D-02-0.246D-01-0.626D-01-0.680D-01 Coeff-Com: -0.273D-01 0.299D+00 0.886D+00 Coeff: 0.171D-03-0.365D-04-0.328D-02-0.246D-01-0.626D-01-0.680D-01 Coeff: -0.273D-01 0.299D+00 0.886D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=2.85D-07 MaxDP=8.80D-06 DE=-4.12D-10 OVMax= 4.86D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.52822858008 Delta-E= -0.000000000225 Rises=F Damp=F DIIS: error= 2.05D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.52822858008 IErMin=10 ErrMin= 2.05D-07 ErrMax= 2.05D-07 EMaxC= 1.00D-01 BMatC= 5.46D-11 BMatP= 7.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-03 0.353D-02-0.607D-03-0.150D-01-0.489D-01-0.619D-01 Coeff-Com: -0.143D+00 0.611D-01 0.688D+00 0.517D+00 Coeff: -0.153D-03 0.353D-02-0.607D-03-0.150D-01-0.489D-01-0.619D-01 Coeff: -0.143D+00 0.611D-01 0.688D+00 0.517D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.38D-07 MaxDP=5.18D-06 DE=-2.25D-10 OVMax= 2.33D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.52822858015 Delta-E= -0.000000000066 Rises=F Damp=F DIIS: error= 9.40D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.52822858015 IErMin=11 ErrMin= 9.40D-08 ErrMax= 9.40D-08 EMaxC= 1.00D-01 BMatC= 1.16D-11 BMatP= 5.46D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-03 0.283D-02 0.912D-03-0.411D-03-0.111D-01-0.184D-01 Coeff-Com: -0.955D-01-0.788D-01 0.178D+00 0.347D+00 0.676D+00 Coeff: -0.195D-03 0.283D-02 0.912D-03-0.411D-03-0.111D-01-0.184D-01 Coeff: -0.955D-01-0.788D-01 0.178D+00 0.347D+00 0.676D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=8.69D-08 MaxDP=2.77D-06 DE=-6.59D-11 OVMax= 1.46D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.52822858017 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 6.28D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.52822858017 IErMin=12 ErrMin= 6.28D-08 ErrMax= 6.28D-08 EMaxC= 1.00D-01 BMatC= 9.92D-12 BMatP= 1.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-03 0.124D-02 0.104D-02 0.476D-02 0.794D-02 0.637D-02 Coeff-Com: -0.344D-01-0.101D+00-0.875D-01 0.134D+00 0.604D+00 0.464D+00 Coeff: -0.114D-03 0.124D-02 0.104D-02 0.476D-02 0.794D-02 0.637D-02 Coeff: -0.344D-01-0.101D+00-0.875D-01 0.134D+00 0.604D+00 0.464D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=4.57D-08 MaxDP=1.63D-06 DE=-2.00D-11 OVMax= 7.50D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.52822858018 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 2.19D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.52822858018 IErMin=13 ErrMin= 2.19D-08 ErrMax= 2.19D-08 EMaxC= 1.00D-01 BMatC= 7.57D-13 BMatP= 9.92D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.305D-04 0.195D-03 0.429D-03 0.270D-02 0.657D-02 0.610D-02 Coeff-Com: -0.271D-02-0.424D-01-0.765D-01 0.239D-01 0.219D+00 0.262D+00 Coeff-Com: 0.601D+00 Coeff: -0.305D-04 0.195D-03 0.429D-03 0.270D-02 0.657D-02 0.610D-02 Coeff: -0.271D-02-0.424D-01-0.765D-01 0.239D-01 0.219D+00 0.262D+00 Coeff: 0.601D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.23D-08 MaxDP=3.98D-07 DE=-8.19D-12 OVMax= 1.85D-06 Cycle 14 Pass 1 IDiag 1: E= -1486.52822858018 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.62D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.52822858018 IErMin=14 ErrMin= 1.62D-08 ErrMax= 1.62D-08 EMaxC= 1.00D-01 BMatC= 4.64D-13 BMatP= 7.57D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-04-0.389D-03-0.133D-03-0.876D-04 0.138D-02 0.146D-02 Coeff-Com: 0.120D-01 0.131D-01-0.206D-01-0.411D-01-0.106D+00 0.107D-01 Coeff-Com: 0.528D+00 0.602D+00 Coeff: 0.256D-04-0.389D-03-0.133D-03-0.876D-04 0.138D-02 0.146D-02 Coeff: 0.120D-01 0.131D-01-0.206D-01-0.411D-01-0.106D+00 0.107D-01 Coeff: 0.528D+00 0.602D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=3.87D-07 DE=-1.36D-12 OVMax= 1.62D-06 Cycle 15 Pass 1 IDiag 1: E= -1486.52822858017 Delta-E= 0.000000000009 Rises=F Damp=F DIIS: error= 7.71D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1486.52822858018 IErMin=15 ErrMin= 7.71D-09 ErrMax= 7.71D-09 EMaxC= 1.00D-01 BMatC= 9.62D-14 BMatP= 4.64D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-04-0.261D-03-0.171D-03-0.613D-03-0.849D-03-0.196D-03 Coeff-Com: 0.684D-02 0.167D-01 0.519D-02-0.264D-01-0.101D+00-0.582D-01 Coeff-Com: 0.867D-01 0.392D+00 0.681D+00 Coeff: 0.213D-04-0.261D-03-0.171D-03-0.613D-03-0.849D-03-0.196D-03 Coeff: 0.684D-02 0.167D-01 0.519D-02-0.264D-01-0.101D+00-0.582D-01 Coeff: 0.867D-01 0.392D+00 0.681D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=5.17D-09 MaxDP=1.69D-07 DE= 8.64D-12 OVMax= 7.34D-07 SCF Done: E(UB+HF-LYP) = -1486.52822858 A.U. after 15 cycles Convg = 0.5170D-08 -V/T = 2.4791 S**2 = 0.7551 KE= 1.005008550701D+03 PE=-7.028975739237D+03 EE= 2.837579182800D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, after 0.7500 Leave Link 502 at Sun Apr 13 00:03:24 2008, MaxMem= 1258291200 cpu: 160.6 (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= 2211 NPrTT= 12428 LenC2= 2200 LenP2D= 9507. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sun Apr 13 00:03:29 2008, MaxMem= 1258291200 cpu: 18.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Apr 13 00:03:29 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Apr 13 00:03:53 2008, MaxMem= 1258291200 cpu: 78.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 4.70227325D-02 1.47963826D+00-6.47924153D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000027549 -0.000049783 0.000041540 2 29 -0.000017421 -0.000064203 0.000013909 3 29 0.000036494 -0.000105427 0.000011536 4 29 0.000013838 0.000053356 0.000061246 5 29 0.000060638 -0.000035615 -0.000085956 6 29 -0.000116841 -0.000043855 0.000006241 7 29 -0.000097871 0.000072808 0.000055756 8 6 0.000201346 -0.000380128 0.000184050 9 8 -0.000107733 0.000552846 -0.000288321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000552846 RMS 0.000160344 Leave Link 716 at Sun Apr 13 00:03:53 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000608285 RMS 0.000072944 Search for a local minimum. Step number 8 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 Trust test= 1.44D+00 RLast= 3.23D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00073 0.01025 0.02639 0.04231 0.05116 Eigenvalues --- 0.05847 0.06647 0.07129 0.07561 0.07793 Eigenvalues --- 0.08185 0.09144 0.09846 0.11005 0.11347 Eigenvalues --- 0.11704 0.12262 0.12786 0.13427 0.17379 Eigenvalues --- 1.425511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.02213737D-06. Quartic linear search produced a step of 0.80408. Iteration 1 RMS(Cart)= 0.00144616 RMS(Int)= 0.00004305 Iteration 2 RMS(Cart)= 0.00002940 RMS(Int)= 0.00002020 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.86538 0.00005 0.00181 0.00057 0.00237 4.86775 R2 4.64430 -0.00008 -0.00028 -0.00077 -0.00105 4.64325 R3 4.86416 0.00004 0.00126 0.00033 0.00160 4.86576 R4 4.53703 -0.00003 0.00074 -0.00018 0.00056 4.53759 R5 4.65287 -0.00012 0.00036 -0.00118 -0.00082 4.65204 R6 4.91618 0.00007 -0.00241 0.00105 -0.00136 4.91482 R7 5.15047 0.00008 0.00016 0.00096 0.00112 5.15159 R8 3.81694 -0.00003 0.00007 -0.00016 -0.00009 3.81685 R9 4.92826 0.00006 -0.00042 0.00054 0.00013 4.92839 R10 6.20165 -0.00005 0.00347 -0.00123 0.00225 6.20389 R11 5.11080 0.00009 -0.00116 0.00125 0.00010 5.11090 R12 3.83628 -0.00010 0.00077 -0.00070 0.00008 3.83636 R13 6.33116 -0.00003 -0.00842 0.00164 -0.00678 6.32437 R14 2.29121 -0.00061 0.00012 -0.00029 -0.00017 2.29104 A1 1.05658 -0.00002 -0.00028 -0.00013 -0.00041 1.05616 A2 2.00104 0.00001 0.00051 0.00016 0.00066 2.00170 A3 1.96395 0.00002 -0.00067 0.00018 -0.00049 1.96345 A4 1.96029 -0.00001 0.00010 -0.00022 -0.00012 1.96018 A5 1.05597 0.00000 -0.00034 0.00003 -0.00031 1.05566 A6 1.91552 0.00003 0.00095 0.00020 0.00115 1.91667 A7 0.98618 0.00001 0.00028 0.00000 0.00029 0.98647 A8 2.49392 -0.00001 -0.00308 0.00040 -0.00268 2.49123 A9 1.83279 0.00002 -0.00005 -0.00005 -0.00010 1.83269 A10 1.06175 -0.00003 0.00018 -0.00027 -0.00010 1.06165 A11 1.06029 -0.00001 -0.00016 -0.00012 -0.00028 1.06001 A12 1.41946 -0.00004 -0.00119 -0.00013 -0.00132 1.41814 A13 1.02651 0.00000 0.00082 0.00000 0.00081 1.02732 A14 1.90557 0.00001 0.00071 0.00002 0.00074 1.90631 A15 0.99068 0.00001 0.00038 0.00004 0.00042 0.99110 A16 2.51091 0.00000 -0.00253 0.00045 -0.00209 2.50882 A17 1.84014 0.00001 -0.00022 0.00001 -0.00021 1.83993 A18 0.98098 -0.00001 0.00057 -0.00006 0.00051 0.98149 A19 1.36723 0.00005 0.00053 0.00045 0.00097 1.36820 A20 2.46621 -0.00002 0.00069 -0.00006 0.00056 2.46677 A21 1.38208 0.00004 0.00028 0.00024 0.00052 1.38260 A22 2.36921 0.00000 0.00248 0.00000 0.00248 2.37169 A23 2.43660 -0.00002 -0.00111 -0.00025 -0.00128 2.43532 A24 2.53147 -0.00005 -0.00280 -0.00024 -0.00304 2.52843 A25 3.01540 0.00000 -0.00004 -0.00007 -0.00011 3.01529 A26 1.81141 -0.00003 -0.00065 -0.00011 -0.00076 1.81065 A27 3.00742 -0.00001 -0.00036 -0.00007 -0.00043 3.00699 A28 3.84231 0.00000 0.00330 -0.00058 0.00272 3.84503 A29 1.84768 -0.00003 -0.00092 -0.00011 -0.00103 1.84665 A30 2.46271 0.00001 -0.00263 0.00062 -0.00201 2.46071 D1 1.69149 -0.00001 0.00056 -0.00013 0.00042 1.69191 D2 -0.57725 -0.00001 0.00058 -0.00014 0.00044 -0.57680 D3 0.51701 0.00000 0.00021 -0.00002 0.00019 0.51721 D4 -1.14629 -0.00001 0.00079 0.00016 0.00095 -1.14534 D5 -1.53356 0.00002 -0.00151 0.00049 -0.00101 -1.53457 D6 -0.35151 -0.00001 0.00177 -0.00035 0.00142 -0.35009 D7 3.01796 0.00003 0.00511 0.00029 0.00532 3.02328 D8 -1.67719 0.00000 -0.00001 0.00009 0.00008 -1.67711 D9 0.59334 0.00003 -0.00042 0.00029 -0.00012 0.59322 D10 0.53989 -0.00001 -0.00043 -0.00005 -0.00048 0.53941 D11 1.73480 0.00001 0.00054 0.00009 0.00064 1.73544 D12 1.13527 0.00001 0.00006 0.00005 0.00010 1.13537 D13 -1.74951 -0.00002 -0.00063 -0.00024 -0.00087 -1.75038 D14 -0.55460 -0.00001 0.00035 -0.00009 0.00025 -0.55435 D15 -1.15414 -0.00001 -0.00014 -0.00014 -0.00028 -1.15442 D16 1.01846 0.00000 0.00054 -0.00002 0.00052 1.01898 D17 -2.28821 -0.00001 -0.01373 -0.00100 -0.01475 -2.30295 D18 -1.01223 -0.00001 -0.00027 -0.00016 -0.00042 -1.01265 D19 1.96429 -0.00002 -0.01454 -0.00114 -0.01569 1.94859 D20 -0.52843 -0.00002 0.00009 -0.00022 -0.00013 -0.52856 D21 1.15145 0.00000 -0.00051 -0.00022 -0.00073 1.15072 D22 1.50977 -0.00003 0.00078 -0.00051 0.00026 1.51003 D23 0.34036 0.00000 -0.00205 0.00030 -0.00174 0.33861 D24 -2.99490 -0.00003 -0.00361 -0.00018 -0.00383 -2.99873 D25 -0.55686 -0.00001 -0.00020 -0.00012 -0.00033 -0.55718 D26 -1.80585 -0.00001 0.00039 -0.00010 0.00028 -1.80557 D27 0.47781 0.00001 0.00018 -0.00011 0.00007 0.47789 D28 -0.77118 0.00001 0.00077 -0.00009 0.00068 -0.77050 D29 2.57938 0.00001 0.00069 0.00026 0.00095 2.58034 D30 0.76407 -0.00001 -0.00051 -0.00001 -0.00052 0.76355 D31 1.25577 0.00000 0.00387 -0.00064 0.00323 1.25900 D32 -2.05219 0.00004 0.00441 0.00023 0.00465 -2.04754 D33 0.56951 0.00003 -0.00011 0.00037 0.00026 0.56977 D34 -0.47072 0.00002 -0.00054 0.00032 -0.00022 -0.47094 D35 1.82097 0.00000 -0.00014 0.00009 -0.00005 1.82091 D36 0.78073 -0.00001 -0.00057 0.00004 -0.00053 0.78020 D37 0.00652 0.00001 -0.00010 0.00006 -0.00004 0.00648 D38 3.12151 0.00000 -0.00142 -0.00009 -0.00139 3.12012 D39 -2.56302 0.00001 -0.00010 -0.00013 -0.00023 -2.56326 D40 -0.76363 0.00001 0.00095 -0.00010 0.00084 -0.76279 D41 -1.24342 0.00001 -0.00343 0.00069 -0.00274 -1.24617 D42 2.05863 -0.00003 -0.00430 -0.00019 -0.00447 2.05416 Item Value Threshold Converged? Maximum Force 0.000608 0.000450 NO RMS Force 0.000073 0.000300 YES Maximum Displacement 0.006606 0.001800 NO RMS Displacement 0.001475 0.001200 NO Predicted change in Energy=-9.737137D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Apr 13 00:03:54 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 0.903100 1.226610 1.709051 2 29 0 0.930136 0.294106 -0.691987 3 29 0 -1.396158 -0.188728 -1.684492 4 29 0 1.256361 -1.178236 1.349508 5 29 0 2.430195 -1.564533 -0.938963 6 29 0 -0.120760 -2.016163 -0.638506 7 29 0 -1.069382 0.107495 0.741675 8 6 0 0.277938 -2.931431 1.129173 9 8 0 0.145725 -4.014622 1.657429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.575904 0.000000 3 Cu 4.336578 2.574848 0.000000 4 Cu 2.457102 2.538093 4.149715 0.000000 5 Cu 4.139382 2.401190 4.133961 2.600810 0.000000 6 Cu 4.132178 2.538618 2.461756 2.559450 2.607991 7 Cu 2.465547 2.467445 2.465931 2.726104 4.226969 8 C 4.244572 3.761126 4.271033 2.019790 3.282957 9 O 5.295923 4.969928 5.308794 3.061603 4.238276 6 7 8 9 6 Cu 0.000000 7 Cu 2.704571 0.000000 8 C 2.030115 3.346714 0.000000 9 O 3.055515 4.393966 1.212368 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.3922024 0.3779798 0.3074189 Leave Link 202 at Sun Apr 13 00:03:54 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. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1699.7827801450 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= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Apr 13 00:03:54 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= 2211 NPrTT= 12428 LenC2= 2200 LenP2D= 9507. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 555 NPtTot= 95048 NUsed= 98970 NTot= 99002 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:03:58 2008, MaxMem= 1258291200 cpu: 7.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Apr 13 00:03:58 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. of initial guess= 0.7551 Leave Link 401 at Sun Apr 13 00:03:58 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 98969 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306792928. IEnd= 239134 IEndB= 239134 NGot=1258291200 MDV= 955639203 LenX= 955639203 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= -1486.52822203727 DIIS: error= 1.57D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.52822203727 IErMin= 1 ErrMin= 1.57D-04 ErrMax= 1.57D-04 EMaxC= 1.00D-01 BMatC= 1.25D-05 BMatP= 1.25D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=3.57D-05 MaxDP=1.08D-03 OVMax= 1.32D-03 Cycle 2 Pass 1 IDiag 1: E= -1486.52822967956 Delta-E= -0.000007642292 Rises=F Damp=F DIIS: error= 3.18D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.52822967956 IErMin= 2 ErrMin= 3.18D-05 ErrMax= 3.18D-05 EMaxC= 1.00D-01 BMatC= 4.59D-07 BMatP= 1.25D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.436D-01 0.104D+01 Coeff: -0.436D-01 0.104D+01 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=2.22D-04 DE=-7.64D-06 OVMax= 6.05D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.52822932984 Delta-E= 0.000000349721 Rises=F Damp=F DIIS: error= 4.74D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.52822967956 IErMin= 2 ErrMin= 3.18D-05 ErrMax= 4.74D-05 EMaxC= 1.00D-01 BMatC= 2.10D-06 BMatP= 4.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.566D-01 0.756D+00 0.301D+00 Coeff: -0.566D-01 0.756D+00 0.301D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=7.39D-06 MaxDP=1.70D-04 DE= 3.50D-07 OVMax= 3.60D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.52822989401 Delta-E= -0.000000564167 Rises=F Damp=F DIIS: error= 7.58D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.52822989401 IErMin= 4 ErrMin= 7.58D-06 ErrMax= 7.58D-06 EMaxC= 1.00D-01 BMatC= 8.98D-08 BMatP= 4.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.292D-01 0.334D+00 0.179D+00 0.516D+00 Coeff: -0.292D-01 0.334D+00 0.179D+00 0.516D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.71D-06 MaxDP=3.16D-05 DE=-5.64D-07 OVMax= 8.60D-05 Cycle 5 Pass 1 IDiag 1: E= -1486.52822991090 Delta-E= -0.000000016898 Rises=F Damp=F DIIS: error= 4.07D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.52822991090 IErMin= 5 ErrMin= 4.07D-06 ErrMax= 4.07D-06 EMaxC= 1.00D-01 BMatC= 1.71D-08 BMatP= 8.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.794D-02 0.777D-01 0.751D-01 0.313D+00 0.542D+00 Coeff: -0.794D-02 0.777D-01 0.751D-01 0.313D+00 0.542D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=7.97D-07 MaxDP=1.57D-05 DE=-1.69D-08 OVMax= 5.77D-05 Cycle 6 Pass 1 IDiag 1: E= -1486.52822991428 Delta-E= -0.000000003371 Rises=F Damp=F DIIS: error= 2.40D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.52822991428 IErMin= 6 ErrMin= 2.40D-06 ErrMax= 2.40D-06 EMaxC= 1.00D-01 BMatC= 8.82D-09 BMatP= 1.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.688D-03-0.283D-02 0.286D-01 0.148D+00 0.442D+00 0.386D+00 Coeff: -0.688D-03-0.283D-02 0.286D-01 0.148D+00 0.442D+00 0.386D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=4.53D-07 MaxDP=7.97D-06 DE=-3.37D-09 OVMax= 3.66D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.52822991651 Delta-E= -0.000000002234 Rises=F Damp=F DIIS: error= 5.33D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.52822991651 IErMin= 7 ErrMin= 5.33D-07 ErrMax= 5.33D-07 EMaxC= 1.00D-01 BMatC= 4.76D-10 BMatP= 8.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.884D-03-0.149D-01 0.314D-02 0.370D-01 0.175D+00 0.228D+00 Coeff-Com: 0.571D+00 Coeff: 0.884D-03-0.149D-01 0.314D-02 0.370D-01 0.175D+00 0.228D+00 Coeff: 0.571D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=2.32D-07 MaxDP=5.55D-06 DE=-2.23D-09 OVMax= 3.21D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.52822991679 Delta-E= -0.000000000281 Rises=F Damp=F DIIS: error= 3.89D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.52822991679 IErMin= 8 ErrMin= 3.89D-07 ErrMax= 3.89D-07 EMaxC= 1.00D-01 BMatC= 2.54D-10 BMatP= 4.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.858D-03-0.105D-01-0.695D-02-0.138D-01-0.813D-02 0.513D-01 Coeff-Com: 0.467D+00 0.520D+00 Coeff: 0.858D-03-0.105D-01-0.695D-02-0.138D-01-0.813D-02 0.513D-01 Coeff: 0.467D+00 0.520D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.87D-07 MaxDP=4.23D-06 DE=-2.81D-10 OVMax= 2.83D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.52822991698 Delta-E= -0.000000000193 Rises=F Damp=F DIIS: error= 1.84D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.52822991698 IErMin= 9 ErrMin= 1.84D-07 ErrMax= 1.84D-07 EMaxC= 1.00D-01 BMatC= 3.31D-11 BMatP= 2.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.828D-04 0.748D-03-0.400D-02-0.229D-01-0.697D-01-0.660D-01 Coeff-Com: -0.294D-01 0.253D+00 0.938D+00 Coeff: 0.828D-04 0.748D-03-0.400D-02-0.229D-01-0.697D-01-0.660D-01 Coeff: -0.294D-01 0.253D+00 0.938D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.99D-07 MaxDP=5.26D-06 DE=-1.93D-10 OVMax= 3.42D-05 Cycle 10 Pass 1 IDiag 1: E= -1486.52822991709 Delta-E= -0.000000000107 Rises=F Damp=F DIIS: error= 9.33D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.52822991709 IErMin=10 ErrMin= 9.33D-08 ErrMax= 9.33D-08 EMaxC= 1.00D-01 BMatC= 1.68D-11 BMatP= 3.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-03 0.272D-02-0.113D-02-0.118D-01-0.436D-01-0.496D-01 Coeff-Com: -0.119D+00 0.677D-01 0.611D+00 0.543D+00 Coeff: -0.122D-03 0.272D-02-0.113D-02-0.118D-01-0.436D-01-0.496D-01 Coeff: -0.119D+00 0.677D-01 0.611D+00 0.543D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=7.51D-08 MaxDP=2.57D-06 DE=-1.07D-10 OVMax= 1.26D-05 Cycle 11 Pass 1 IDiag 1: E= -1486.52822991711 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 7.77D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.52822991711 IErMin=11 ErrMin= 7.77D-08 ErrMax= 7.77D-08 EMaxC= 1.00D-01 BMatC= 8.40D-12 BMatP= 1.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-03 0.247D-02 0.156D-02 0.368D-02 0.188D-02-0.645D-02 Coeff-Com: -0.108D+00-0.103D+00 0.190D-01 0.508D+00 0.681D+00 Coeff: -0.193D-03 0.247D-02 0.156D-02 0.368D-02 0.188D-02-0.645D-02 Coeff: -0.108D+00-0.103D+00 0.190D-01 0.508D+00 0.681D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=7.52D-08 MaxDP=2.33D-06 DE=-1.91D-11 OVMax= 1.29D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.52822991713 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 2.50D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.52822991713 IErMin=12 ErrMin= 2.50D-08 ErrMax= 2.50D-08 EMaxC= 1.00D-01 BMatC= 1.09D-12 BMatP= 8.40D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.731D-04 0.735D-03 0.966D-03 0.363D-02 0.891D-02 0.352D-02 Coeff-Com: -0.291D-01-0.747D-01-0.907D-01 0.167D+00 0.334D+00 0.675D+00 Coeff: -0.731D-04 0.735D-03 0.966D-03 0.363D-02 0.891D-02 0.352D-02 Coeff: -0.291D-01-0.747D-01-0.907D-01 0.167D+00 0.334D+00 0.675D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=2.41D-08 MaxDP=8.48D-07 DE=-1.68D-11 OVMax= 3.91D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.52822991713 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.77D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.52822991713 IErMin=13 ErrMin= 1.77D-08 ErrMax= 1.77D-08 EMaxC= 1.00D-01 BMatC= 6.72D-13 BMatP= 1.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-04 0.129D-03 0.467D-03 0.220D-02 0.650D-02 0.341D-02 Coeff-Com: -0.317D-02-0.380D-01-0.692D-01 0.396D-01 0.133D+00 0.529D+00 Coeff-Com: 0.396D+00 Coeff: -0.226D-04 0.129D-03 0.467D-03 0.220D-02 0.650D-02 0.341D-02 Coeff: -0.317D-02-0.380D-01-0.692D-01 0.396D-01 0.133D+00 0.529D+00 Coeff: 0.396D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=6.50D-09 MaxDP=1.99D-07 DE=-9.09D-13 OVMax= 8.70D-07 SCF Done: E(UB+HF-LYP) = -1486.52822992 A.U. after 13 cycles Convg = 0.6498D-08 -V/T = 2.4791 S**2 = 0.7551 KE= 1.005009900196D+03 PE=-7.028827234465D+03 EE= 2.837506324207D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, after 0.7500 Leave Link 502 at Sun Apr 13 00:04:40 2008, MaxMem= 1258291200 cpu: 144.8 (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= 2211 NPrTT= 12428 LenC2= 2200 LenP2D= 9507. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sun Apr 13 00:04:48 2008, MaxMem= 1258291200 cpu: 17.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Apr 13 00:04:48 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 Sun Apr 13 00:05:08 2008, MaxMem= 1258291200 cpu: 78.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 4.78794623D-02 1.47753765D+00-6.47138684D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000019271 -0.000051079 -0.000024284 2 29 0.000001271 -0.000035271 -0.000006239 3 29 0.000063865 -0.000054477 0.000056756 4 29 -0.000030848 0.000002987 0.000029857 5 29 0.000055473 -0.000031397 -0.000091544 6 29 -0.000086914 -0.000023694 0.000051200 7 29 -0.000089797 0.000077586 0.000048550 8 6 0.000204812 -0.000310202 0.000162844 9 8 -0.000098590 0.000425548 -0.000227141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425548 RMS 0.000131049 Leave Link 716 at Sun Apr 13 00:05:08 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000468440 RMS 0.000056524 Search for a local minimum. Step number 9 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 Trust test= 1.37D+00 RLast= 2.64D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00063 0.00997 0.02206 0.04238 0.05395 Eigenvalues --- 0.05882 0.06686 0.07207 0.07356 0.07847 Eigenvalues --- 0.08193 0.09093 0.09894 0.11010 0.11382 Eigenvalues --- 0.11682 0.12421 0.12808 0.13404 0.17746 Eigenvalues --- 1.320701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.43088948D-07. Quartic linear search produced a step of 0.60933. Iteration 1 RMS(Cart)= 0.00073623 RMS(Int)= 0.00001554 Iteration 2 RMS(Cart)= 0.00001000 RMS(Int)= 0.00000944 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.86775 -0.00001 0.00145 -0.00005 0.00140 4.86915 R2 4.64325 -0.00005 -0.00064 -0.00047 -0.00111 4.64214 R3 4.86576 -0.00002 0.00097 -0.00026 0.00072 4.86647 R4 4.53759 -0.00002 0.00034 -0.00016 0.00018 4.53777 R5 4.65204 -0.00009 -0.00050 -0.00088 -0.00138 4.65066 R6 4.91482 0.00006 -0.00083 0.00107 0.00024 4.91506 R7 5.15159 0.00005 0.00068 0.00076 0.00144 5.15303 R8 3.81685 -0.00006 -0.00005 -0.00023 -0.00028 3.81657 R9 4.92839 0.00005 0.00008 0.00053 0.00061 4.92900 R10 6.20389 -0.00003 0.00137 -0.00103 0.00034 6.20423 R11 5.11090 0.00006 0.00006 0.00103 0.00109 5.11199 R12 3.83636 -0.00009 0.00005 -0.00059 -0.00054 3.83582 R13 6.32437 0.00001 -0.00413 0.00222 -0.00191 6.32246 R14 2.29104 -0.00047 -0.00010 -0.00021 -0.00031 2.29074 A1 1.05616 -0.00001 -0.00025 -0.00002 -0.00028 1.05589 A2 2.00170 -0.00003 0.00040 -0.00015 0.00025 2.00195 A3 1.96345 0.00003 -0.00030 0.00027 -0.00003 1.96342 A4 1.96018 0.00000 -0.00007 -0.00008 -0.00015 1.96003 A5 1.05566 0.00000 -0.00019 0.00010 -0.00009 1.05557 A6 1.91667 0.00001 0.00070 0.00001 0.00071 1.91737 A7 0.98647 -0.00001 0.00018 -0.00015 0.00003 0.98650 A8 2.49123 0.00000 -0.00164 0.00055 -0.00109 2.49015 A9 1.83269 0.00003 -0.00006 0.00004 -0.00001 1.83268 A10 1.06165 -0.00003 -0.00006 -0.00021 -0.00027 1.06138 A11 1.06001 -0.00001 -0.00017 -0.00009 -0.00026 1.05975 A12 1.41814 -0.00003 -0.00080 0.00003 -0.00078 1.41736 A13 1.02732 -0.00002 0.00049 -0.00018 0.00031 1.02763 A14 1.90631 0.00000 0.00045 -0.00010 0.00035 1.90666 A15 0.99110 0.00000 0.00025 -0.00011 0.00014 0.99124 A16 2.50882 0.00001 -0.00127 0.00056 -0.00071 2.50811 A17 1.83993 0.00003 -0.00013 0.00011 -0.00002 1.83991 A18 0.98149 -0.00002 0.00031 -0.00019 0.00012 0.98161 A19 1.36820 0.00002 0.00059 0.00018 0.00076 1.36896 A20 2.46677 0.00000 0.00034 0.00003 0.00033 2.46710 A21 1.38260 0.00004 0.00032 0.00017 0.00048 1.38309 A22 2.37169 0.00001 0.00151 -0.00011 0.00140 2.37310 A23 2.43532 -0.00001 -0.00078 -0.00008 -0.00082 2.43450 A24 2.52843 -0.00004 -0.00185 -0.00006 -0.00191 2.52651 A25 3.01529 0.00000 -0.00007 -0.00004 -0.00010 3.01518 A26 1.81065 -0.00004 -0.00046 -0.00011 -0.00057 1.81008 A27 3.00699 0.00000 -0.00027 -0.00001 -0.00028 3.00671 A28 3.84503 0.00000 0.00166 -0.00066 0.00099 3.84603 A29 1.84665 0.00000 -0.00063 0.00012 -0.00050 1.84615 A30 2.46071 0.00001 -0.00122 0.00066 -0.00057 2.46014 D1 1.69191 0.00000 0.00026 -0.00011 0.00015 1.69206 D2 -0.57680 0.00000 0.00027 -0.00011 0.00016 -0.57664 D3 0.51721 -0.00001 0.00012 -0.00011 0.00001 0.51721 D4 -1.14534 -0.00003 0.00058 -0.00012 0.00046 -1.14488 D5 -1.53457 -0.00001 -0.00061 0.00042 -0.00020 -1.53476 D6 -0.35009 -0.00003 0.00086 -0.00052 0.00034 -0.34975 D7 3.02328 0.00002 0.00324 -0.00002 0.00318 3.02646 D8 -1.67711 0.00000 0.00005 0.00005 0.00010 -1.67701 D9 0.59322 0.00002 -0.00008 0.00022 0.00014 0.59336 D10 0.53941 -0.00001 -0.00030 -0.00003 -0.00032 0.53909 D11 1.73544 -0.00002 0.00039 -0.00013 0.00026 1.73570 D12 1.13537 -0.00001 0.00006 -0.00006 0.00000 1.13537 D13 -1.75038 0.00001 -0.00053 0.00002 -0.00051 -1.75089 D14 -0.55435 -0.00001 0.00015 -0.00009 0.00007 -0.55428 D15 -1.15442 0.00000 -0.00017 -0.00002 -0.00019 -1.15461 D16 1.01898 -0.00002 0.00032 -0.00018 0.00014 1.01912 D17 -2.30295 -0.00002 -0.00899 -0.00053 -0.00952 -2.31248 D18 -1.01265 0.00001 -0.00026 0.00002 -0.00024 -1.01289 D19 1.94859 0.00000 -0.00956 -0.00033 -0.00990 1.93870 D20 -0.52856 -0.00001 -0.00008 -0.00011 -0.00018 -0.52875 D21 1.15072 0.00002 -0.00044 0.00006 -0.00038 1.15034 D22 1.51003 -0.00001 0.00016 -0.00039 -0.00023 1.50980 D23 0.33861 0.00002 -0.00106 0.00050 -0.00056 0.33805 D24 -2.99873 -0.00003 -0.00233 0.00009 -0.00226 -3.00099 D25 -0.55718 0.00001 -0.00020 0.00004 -0.00016 -0.55734 D26 -1.80557 0.00000 0.00017 -0.00001 0.00016 -1.80541 D27 0.47789 0.00000 0.00004 -0.00011 -0.00006 0.47782 D28 -0.77050 0.00000 0.00041 -0.00016 0.00026 -0.77024 D29 2.58034 0.00000 0.00058 0.00004 0.00063 2.58096 D30 0.76355 0.00000 -0.00032 0.00008 -0.00024 0.76331 D31 1.25900 -0.00001 0.00197 -0.00091 0.00106 1.26006 D32 -2.04754 0.00003 0.00283 -0.00010 0.00274 -2.04480 D33 0.56977 0.00001 0.00016 0.00017 0.00033 0.57010 D34 -0.47094 0.00001 -0.00013 0.00028 0.00014 -0.47080 D35 1.82091 0.00000 -0.00003 0.00002 -0.00001 1.82090 D36 0.78020 0.00000 -0.00032 0.00013 -0.00020 0.78000 D37 0.00648 0.00001 -0.00002 0.00005 0.00003 0.00652 D38 3.12012 0.00000 -0.00085 -0.00004 -0.00084 3.11928 D39 -2.56326 0.00002 -0.00014 0.00000 -0.00014 -2.56340 D40 -0.76279 0.00000 0.00051 -0.00020 0.00031 -0.76248 D41 -1.24617 0.00002 -0.00167 0.00091 -0.00076 -1.24692 D42 2.05416 -0.00002 -0.00272 0.00012 -0.00259 2.05157 Item Value Threshold Converged? Maximum Force 0.000468 0.000450 NO RMS Force 0.000057 0.000300 YES Maximum Displacement 0.003157 0.001800 NO RMS Displacement 0.000746 0.001200 YES Predicted change in Energy=-5.464530D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Apr 13 00:05:09 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 0.903112 1.225868 1.710233 2 29 0 0.929890 0.293776 -0.691762 3 29 0 -1.396538 -0.190107 -1.684426 4 29 0 1.257542 -1.178002 1.349321 5 29 0 2.430779 -1.564200 -0.939615 6 29 0 -0.120394 -2.016419 -0.639113 7 29 0 -1.069500 0.107204 0.741925 8 6 0 0.278209 -2.930506 1.128869 9 8 0 0.144055 -4.013114 1.657456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.576644 0.000000 3 Cu 4.337867 2.575227 0.000000 4 Cu 2.456516 2.537619 4.150145 0.000000 5 Cu 4.140041 2.401286 4.134154 2.600935 0.000000 6 Cu 4.132725 2.538281 2.461023 2.560375 2.608312 7 Cu 2.465812 2.467352 2.466278 2.726868 4.227661 8 C 4.243104 3.759705 4.269566 2.019644 3.283135 9 O 5.293948 4.968467 5.306315 3.061479 4.239229 6 7 8 9 6 Cu 0.000000 7 Cu 2.705150 0.000000 8 C 2.029828 3.345703 0.000000 9 O 3.054661 4.391802 1.212205 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.3920508 0.3780831 0.3073916 Leave Link 202 at Sun Apr 13 00:05:09 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1699.7417140646 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= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Apr 13 00:05:09 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= 2211 NPrTT= 12428 LenC2= 2200 LenP2D= 9508. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 555 NPtTot= 95048 NUsed= 98970 NTot= 99002 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:05:13 2008, MaxMem= 1258291200 cpu: 7.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Apr 13 00:05:13 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. of initial guess= 0.7551 Leave Link 401 at Sun Apr 13 00:05:13 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 98969 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306792928. IEnd= 239134 IEndB= 239134 NGot=1258291200 MDV= 955639203 LenX= 955639203 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= -1486.52822822554 DIIS: error= 9.14D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.52822822554 IErMin= 1 ErrMin= 9.14D-05 ErrMax= 9.14D-05 EMaxC= 1.00D-01 BMatC= 4.09D-06 BMatP= 4.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.97D-05 MaxDP=6.41D-04 OVMax= 7.25D-04 Cycle 2 Pass 1 IDiag 1: E= -1486.52823062663 Delta-E= -0.000002401091 Rises=F Damp=F DIIS: error= 1.80D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.52823062663 IErMin= 2 ErrMin= 1.80D-05 ErrMax= 1.80D-05 EMaxC= 1.00D-01 BMatC= 1.56D-07 BMatP= 4.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.375D-01 0.104D+01 Coeff: -0.375D-01 0.104D+01 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=5.80D-06 MaxDP=1.17D-04 DE=-2.40D-06 OVMax= 2.56D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.52823054542 Delta-E= 0.000000081207 Rises=F Damp=F DIIS: error= 2.13D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.52823062663 IErMin= 2 ErrMin= 1.80D-05 ErrMax= 2.13D-05 EMaxC= 1.00D-01 BMatC= 6.60D-07 BMatP= 1.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.553D-01 0.740D+00 0.315D+00 Coeff: -0.553D-01 0.740D+00 0.315D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=3.73D-06 MaxDP=9.93D-05 DE= 8.12D-08 OVMax= 1.41D-04 Cycle 4 Pass 1 IDiag 1: E= -1486.52823068622 Delta-E= -0.000000140800 Rises=F Damp=F DIIS: error= 4.34D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.52823068622 IErMin= 4 ErrMin= 4.34D-06 ErrMax= 4.34D-06 EMaxC= 1.00D-01 BMatC= 2.85D-08 BMatP= 1.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D-01 0.318D+00 0.192D+00 0.518D+00 Coeff: -0.278D-01 0.318D+00 0.192D+00 0.518D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=9.10D-07 MaxDP=1.51D-05 DE=-1.41D-07 OVMax= 4.16D-05 Cycle 5 Pass 1 IDiag 1: E= -1486.52823069082 Delta-E= -0.000000004599 Rises=F Damp=F DIIS: error= 2.04D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.52823069082 IErMin= 5 ErrMin= 2.04D-06 ErrMax= 2.04D-06 EMaxC= 1.00D-01 BMatC= 6.21D-09 BMatP= 2.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.763D-02 0.741D-01 0.768D-01 0.341D+00 0.516D+00 Coeff: -0.763D-02 0.741D-01 0.768D-01 0.341D+00 0.516D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=4.94D-07 MaxDP=1.08D-05 DE=-4.60D-09 OVMax= 3.52D-05 Cycle 6 Pass 1 IDiag 1: E= -1486.52823069203 Delta-E= -0.000000001206 Rises=F Damp=F DIIS: error= 1.56D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.52823069203 IErMin= 6 ErrMin= 1.56D-06 ErrMax= 1.56D-06 EMaxC= 1.00D-01 BMatC= 3.32D-09 BMatP= 6.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.620D-03-0.390D-02 0.269D-01 0.174D+00 0.435D+00 0.369D+00 Coeff: -0.620D-03-0.390D-02 0.269D-01 0.174D+00 0.435D+00 0.369D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=2.35D-07 MaxDP=5.33D-06 DE=-1.21D-09 OVMax= 1.68D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.52823069277 Delta-E= -0.000000000741 Rises=F Damp=F DIIS: error= 3.49D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.52823069277 IErMin= 7 ErrMin= 3.49D-07 ErrMax= 3.49D-07 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 3.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.724D-03-0.135D-01 0.232D-02 0.423D-01 0.182D+00 0.187D+00 Coeff-Com: 0.599D+00 Coeff: 0.724D-03-0.135D-01 0.232D-02 0.423D-01 0.182D+00 0.187D+00 Coeff: 0.599D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=2.01D-06 DE=-7.41D-10 OVMax= 1.53D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.52823069284 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 2.03D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.52823069284 IErMin= 8 ErrMin= 2.03D-07 ErrMax= 2.03D-07 EMaxC= 1.00D-01 BMatC= 3.93D-11 BMatP= 1.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.685D-03-0.792D-02-0.721D-02-0.232D-01-0.158D-01 0.461D-02 Coeff-Com: 0.397D+00 0.652D+00 Coeff: 0.685D-03-0.792D-02-0.721D-02-0.232D-01-0.158D-01 0.461D-02 Coeff: 0.397D+00 0.652D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=9.89D-08 MaxDP=2.54D-06 DE=-6.55D-11 OVMax= 1.54D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.52823069288 Delta-E= -0.000000000048 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.52823069288 IErMin= 9 ErrMin= 1.20D-07 ErrMax= 1.20D-07 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 3.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.290D-03-0.221D-02-0.468D-02-0.235D-01-0.433D-01-0.285D-01 Coeff-Com: 0.862D-01 0.410D+00 0.606D+00 Coeff: 0.290D-03-0.221D-02-0.468D-02-0.235D-01-0.433D-01-0.285D-01 Coeff: 0.862D-01 0.410D+00 0.606D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=6.10D-08 MaxDP=1.91D-06 DE=-4.77D-11 OVMax= 9.96D-06 Cycle 10 Pass 1 IDiag 1: E= -1486.52823069290 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 6.54D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.52823069290 IErMin=10 ErrMin= 6.54D-08 ErrMax= 6.54D-08 EMaxC= 1.00D-01 BMatC= 7.27D-12 BMatP= 1.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.760D-04 0.189D-02-0.915D-03-0.124D-01-0.358D-01-0.367D-01 Coeff-Com: -0.865D-01 0.985D-01 0.516D+00 0.556D+00 Coeff: -0.760D-04 0.189D-02-0.915D-03-0.124D-01-0.358D-01-0.367D-01 Coeff: -0.865D-01 0.985D-01 0.516D+00 0.556D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=4.70D-08 MaxDP=1.20D-06 DE=-1.96D-11 OVMax= 7.98D-06 Cycle 11 Pass 1 IDiag 1: E= -1486.52823069291 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 3.02D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.52823069291 IErMin=11 ErrMin= 3.02D-08 ErrMax= 3.02D-08 EMaxC= 1.00D-01 BMatC= 2.20D-12 BMatP= 7.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-03 0.263D-02 0.158D-02 0.145D-02-0.578D-02-0.181D-01 Coeff-Com: -0.110D+00-0.118D+00 0.148D+00 0.437D+00 0.662D+00 Coeff: -0.196D-03 0.263D-02 0.158D-02 0.145D-02-0.578D-02-0.181D-01 Coeff: -0.110D+00-0.118D+00 0.148D+00 0.437D+00 0.662D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=3.52D-08 MaxDP=1.03D-06 DE=-5.46D-12 OVMax= 6.12D-06 Cycle 12 Pass 1 IDiag 1: E= -1486.52823069291 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.75D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.52823069291 IErMin=12 ErrMin= 1.75D-08 ErrMax= 1.75D-08 EMaxC= 1.00D-01 BMatC= 7.93D-13 BMatP= 2.20D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-03 0.142D-02 0.148D-02 0.515D-02 0.697D-02-0.173D-02 Coeff-Com: -0.619D-01-0.123D+00-0.220D-01 0.209D+00 0.489D+00 0.495D+00 Coeff: -0.122D-03 0.142D-02 0.148D-02 0.515D-02 0.697D-02-0.173D-02 Coeff: -0.619D-01-0.123D+00-0.220D-01 0.209D+00 0.489D+00 0.495D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=4.72D-07 DE=-3.18D-12 OVMax= 2.16D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.52823069291 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.07D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -1486.52823069291 IErMin=13 ErrMin= 1.07D-08 ErrMax= 1.07D-08 EMaxC= 1.00D-01 BMatC= 2.31D-13 BMatP= 7.93D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-04 0.143D-03 0.387D-03 0.273D-02 0.446D-02 0.412D-02 Coeff-Com: -0.710D-02-0.414D-01-0.639D-01 0.116D-02 0.898D-01 0.377D+00 Coeff-Com: 0.632D+00 Coeff: -0.226D-04 0.143D-03 0.387D-03 0.273D-02 0.446D-02 0.412D-02 Coeff: -0.710D-02-0.414D-01-0.639D-01 0.116D-02 0.898D-01 0.377D+00 Coeff: 0.632D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=8.74D-09 MaxDP=2.80D-07 DE= 4.55D-13 OVMax= 1.43D-06 SCF Done: E(UB+HF-LYP) = -1486.52823069 A.U. after 13 cycles Convg = 0.8738D-08 -V/T = 2.4791 S**2 = 0.7551 KE= 1.005010815547D+03 PE=-7.028747947481D+03 EE= 2.837467187177D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, after 0.7500 Leave Link 502 at Sun Apr 13 00:05:56 2008, MaxMem= 1258291200 cpu: 145.9 (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= 2211 NPrTT= 12428 LenC2= 2200 LenP2D= 9508. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sun Apr 13 00:06:03 2008, MaxMem= 1258291200 cpu: 17.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Apr 13 00:06:04 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 Sun Apr 13 00:06:28 2008, MaxMem= 1258291200 cpu: 78.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 4.80296618D-02 1.47584126D+00-6.46180455D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000039266 -0.000032211 -0.000054642 2 29 0.000005519 -0.000009733 -0.000014924 3 29 0.000059406 -0.000007526 0.000062534 4 29 -0.000042141 -0.000030394 0.000001034 5 29 0.000040294 -0.000023029 -0.000084953 6 29 -0.000053043 -0.000008660 0.000060914 7 29 -0.000067294 0.000064949 0.000033622 8 6 0.000196293 -0.000144388 0.000109738 9 8 -0.000099767 0.000190992 -0.000113323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196293 RMS 0.000079966 Leave Link 716 at Sun Apr 13 00:06:28 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000208969 RMS 0.000030795 Search for a local minimum. Step number 10 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 Trust test= 1.42D+00 RLast= 1.58D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00056 0.00838 0.02166 0.04261 0.05674 Eigenvalues --- 0.05895 0.06625 0.07195 0.07401 0.08157 Eigenvalues --- 0.08324 0.09002 0.09823 0.11011 0.11452 Eigenvalues --- 0.11588 0.12191 0.12833 0.13358 0.16816 Eigenvalues --- 1.202741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.26497215D-07. Quartic linear search produced a step of 0.73224. Iteration 1 RMS(Cart)= 0.00046475 RMS(Int)= 0.00000852 Iteration 2 RMS(Cart)= 0.00000501 RMS(Int)= 0.00000492 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.86915 -0.00004 0.00102 -0.00044 0.00058 4.86973 R2 4.64214 -0.00001 -0.00081 -0.00007 -0.00088 4.64127 R3 4.86647 -0.00005 0.00052 -0.00062 -0.00009 4.86638 R4 4.53777 -0.00001 0.00013 -0.00006 0.00007 4.53784 R5 4.65066 -0.00004 -0.00101 -0.00031 -0.00132 4.64934 R6 4.91506 0.00004 0.00017 0.00068 0.00085 4.91590 R7 5.15303 0.00003 0.00106 0.00049 0.00154 5.15458 R8 3.81657 -0.00005 -0.00020 -0.00023 -0.00043 3.81614 R9 4.92900 0.00003 0.00044 0.00036 0.00081 4.92980 R10 6.20423 0.00000 0.00025 -0.00024 0.00001 6.20423 R11 5.11199 0.00003 0.00080 0.00054 0.00134 5.11333 R12 3.83582 -0.00005 -0.00040 -0.00024 -0.00063 3.83519 R13 6.32246 0.00003 -0.00140 0.00156 0.00016 6.32262 R14 2.29074 -0.00021 -0.00023 -0.00009 -0.00032 2.29042 A1 1.05589 0.00000 -0.00020 0.00006 -0.00014 1.05575 A2 2.00195 -0.00004 0.00018 -0.00034 -0.00016 2.00179 A3 1.96342 0.00003 -0.00002 0.00024 0.00022 1.96364 A4 1.96003 0.00001 -0.00011 0.00007 -0.00004 1.95999 A5 1.05557 0.00000 -0.00007 0.00011 0.00004 1.05561 A6 1.91737 0.00000 0.00052 -0.00011 0.00041 1.91778 A7 0.98650 -0.00002 0.00002 -0.00022 -0.00019 0.98631 A8 2.49015 0.00000 -0.00080 0.00031 -0.00049 2.48966 A9 1.83268 0.00003 -0.00001 0.00012 0.00011 1.83279 A10 1.06138 -0.00002 -0.00020 -0.00009 -0.00029 1.06109 A11 1.05975 -0.00001 -0.00019 -0.00005 -0.00024 1.05951 A12 1.41736 -0.00001 -0.00057 0.00007 -0.00049 1.41687 A13 1.02763 -0.00003 0.00023 -0.00025 -0.00002 1.02761 A14 1.90666 -0.00001 0.00026 -0.00016 0.00010 1.90676 A15 0.99124 -0.00001 0.00010 -0.00017 -0.00006 0.99117 A16 2.50811 0.00001 -0.00052 0.00034 -0.00018 2.50792 A17 1.83991 0.00003 -0.00001 0.00018 0.00017 1.84008 A18 0.98161 -0.00002 0.00009 -0.00023 -0.00014 0.98147 A19 1.36896 -0.00001 0.00056 -0.00008 0.00048 1.36944 A20 2.46710 0.00001 0.00024 0.00019 0.00042 2.46752 A21 1.38309 0.00002 0.00035 0.00009 0.00044 1.38353 A22 2.37310 0.00001 0.00103 0.00004 0.00107 2.37417 A23 2.43450 0.00001 -0.00060 -0.00001 -0.00059 2.43391 A24 2.52651 -0.00003 -0.00140 -0.00014 -0.00154 2.52497 A25 3.01518 0.00001 -0.00008 0.00001 -0.00006 3.01512 A26 1.81008 -0.00003 -0.00042 -0.00013 -0.00055 1.80952 A27 3.00671 0.00000 -0.00020 0.00001 -0.00019 3.00652 A28 3.84603 0.00000 0.00073 -0.00031 0.00042 3.84644 A29 1.84615 0.00001 -0.00037 0.00024 -0.00013 1.84602 A30 2.46014 0.00001 -0.00041 0.00035 -0.00007 2.46007 D1 1.69206 0.00000 0.00011 -0.00001 0.00010 1.69216 D2 -0.57664 0.00000 0.00012 -0.00002 0.00010 -0.57654 D3 0.51721 -0.00001 0.00001 -0.00015 -0.00015 0.51707 D4 -1.14488 -0.00004 0.00034 -0.00030 0.00003 -1.14485 D5 -1.53476 -0.00002 -0.00014 0.00011 -0.00003 -1.53479 D6 -0.34975 -0.00003 0.00025 -0.00040 -0.00015 -0.34989 D7 3.02646 0.00002 0.00233 0.00015 0.00246 3.02892 D8 -1.67701 0.00000 0.00007 0.00001 0.00008 -1.67692 D9 0.59336 0.00001 0.00011 0.00010 0.00021 0.59357 D10 0.53909 0.00000 -0.00024 -0.00003 -0.00026 0.53883 D11 1.73570 -0.00003 0.00019 -0.00027 -0.00008 1.73562 D12 1.13537 -0.00002 0.00000 -0.00016 -0.00016 1.13521 D13 -1.75089 0.00002 -0.00037 0.00018 -0.00019 -1.75109 D14 -0.55428 -0.00001 0.00005 -0.00006 -0.00001 -0.55429 D15 -1.15461 0.00000 -0.00014 0.00005 -0.00009 -1.15470 D16 1.01912 -0.00002 0.00010 -0.00023 -0.00013 1.01899 D17 -2.31248 -0.00003 -0.00697 -0.00146 -0.00844 -2.32091 D18 -1.01289 0.00002 -0.00018 0.00015 -0.00003 -1.01292 D19 1.93870 0.00001 -0.00725 -0.00108 -0.00833 1.93036 D20 -0.52875 0.00000 -0.00013 0.00001 -0.00012 -0.52887 D21 1.15034 0.00003 -0.00028 0.00029 0.00001 1.15035 D22 1.50980 0.00000 -0.00017 -0.00015 -0.00032 1.50948 D23 0.33805 0.00002 -0.00041 0.00038 -0.00004 0.33801 D24 -3.00099 -0.00002 -0.00165 0.00003 -0.00163 -3.00262 D25 -0.55734 0.00001 -0.00012 0.00016 0.00004 -0.55730 D26 -1.80541 0.00001 0.00012 0.00009 0.00021 -1.80520 D27 0.47782 0.00000 -0.00005 -0.00005 -0.00009 0.47773 D28 -0.77024 0.00000 0.00019 -0.00012 0.00007 -0.77017 D29 2.58096 -0.00001 0.00046 -0.00014 0.00032 2.58128 D30 0.76331 0.00000 -0.00017 0.00009 -0.00008 0.76323 D31 1.26006 -0.00002 0.00078 -0.00061 0.00016 1.26023 D32 -2.04480 0.00003 0.00201 -0.00001 0.00200 -2.04280 D33 0.57010 0.00000 0.00024 -0.00003 0.00021 0.57032 D34 -0.47080 0.00001 0.00011 0.00012 0.00023 -0.47057 D35 1.82090 0.00000 -0.00001 -0.00002 -0.00003 1.82088 D36 0.78000 0.00000 -0.00014 0.00013 -0.00001 0.77999 D37 0.00652 0.00001 0.00002 0.00004 0.00006 0.00658 D38 3.11928 0.00000 -0.00061 -0.00014 -0.00073 3.11856 D39 -2.56340 0.00002 -0.00010 0.00016 0.00005 -2.56334 D40 -0.76248 -0.00001 0.00023 -0.00017 0.00006 -0.76243 D41 -1.24692 0.00002 -0.00056 0.00063 0.00008 -1.24685 D42 2.05157 -0.00002 -0.00190 0.00002 -0.00188 2.04969 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001908 0.001800 NO RMS Displacement 0.000469 0.001200 YES Predicted change in Energy=-3.825120D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Apr 13 00:06:29 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 0.902821 1.225335 1.710714 2 29 0 0.929922 0.293403 -0.691667 3 29 0 -1.396477 -0.190927 -1.684056 4 29 0 1.258097 -1.177856 1.349264 5 29 0 2.431263 -1.564167 -0.940201 6 29 0 -0.120268 -2.016548 -0.639260 7 29 0 -1.069930 0.107456 0.742198 8 6 0 0.278682 -2.930019 1.128577 9 8 0 0.143045 -4.012179 1.657319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.576950 0.000000 3 Cu 4.337860 2.575178 0.000000 4 Cu 2.456052 2.537262 4.149918 0.000000 5 Cu 4.140629 2.401324 4.134090 2.601385 0.000000 6 Cu 4.132662 2.538014 2.460325 2.560765 2.608740 7 Cu 2.465649 2.467783 2.466247 2.727685 4.228846 8 C 4.242099 3.758704 4.268453 2.019414 3.283139 9 O 5.292605 4.967388 5.304421 3.061311 4.239790 6 7 8 9 6 Cu 0.000000 7 Cu 2.705859 0.000000 8 C 2.029493 3.345788 0.000000 9 O 3.053875 4.390916 1.212037 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.3920185 0.3780989 0.3073958 Leave Link 202 at Sun Apr 13 00:06:29 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. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1699.7343461298 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= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Apr 13 00:06:29 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= 2211 NPrTT= 12428 LenC2= 2200 LenP2D= 9508. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 555 NPtTot= 95048 NUsed= 98970 NTot= 99002 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:06:32 2008, MaxMem= 1258291200 cpu: 7.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Apr 13 00:06:32 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. of initial guess= 0.7551 Leave Link 401 at Sun Apr 13 00:06:32 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 98969 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306792928. IEnd= 239134 IEndB= 239134 NGot=1258291200 MDV= 955639203 LenX= 955639203 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= -1486.52822985076 DIIS: error= 6.86D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.52822985076 IErMin= 1 ErrMin= 6.86D-05 ErrMax= 6.86D-05 EMaxC= 1.00D-01 BMatC= 2.36D-06 BMatP= 2.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.48D-05 MaxDP=4.95D-04 OVMax= 5.21D-04 Cycle 2 Pass 1 IDiag 1: E= -1486.52823118421 Delta-E= -0.000001333456 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.52823118421 IErMin= 2 ErrMin= 1.31D-05 ErrMax= 1.31D-05 EMaxC= 1.00D-01 BMatC= 1.39D-07 BMatP= 2.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-02 0.100D+01 Coeff: -0.209D-02 0.100D+01 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=4.65D-06 MaxDP=9.71D-05 DE=-1.33D-06 OVMax= 2.16D-04 Cycle 3 Pass 1 IDiag 1: E= -1486.52823108338 Delta-E= 0.000000100833 Rises=F Damp=F DIIS: error= 2.03D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1486.52823118421 IErMin= 2 ErrMin= 1.31D-05 ErrMax= 2.03D-05 EMaxC= 1.00D-01 BMatC= 7.61D-07 BMatP= 1.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.538D-01 0.753D+00 0.300D+00 Coeff: -0.538D-01 0.753D+00 0.300D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=3.24D-06 MaxDP=6.26D-05 DE= 1.01D-07 OVMax= 8.44D-05 Cycle 4 Pass 1 IDiag 1: E= -1486.52823122457 Delta-E= -0.000000141185 Rises=F Damp=F DIIS: error= 3.06D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.52823122457 IErMin= 4 ErrMin= 3.06D-06 ErrMax= 3.06D-06 EMaxC= 1.00D-01 BMatC= 1.64D-08 BMatP= 1.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.285D-01 0.330D+00 0.172D+00 0.527D+00 Coeff: -0.285D-01 0.330D+00 0.172D+00 0.527D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=7.32D-07 MaxDP=2.15D-05 DE=-1.41D-07 OVMax= 4.28D-05 Cycle 5 Pass 1 IDiag 1: E= -1486.52823122683 Delta-E= -0.000000002269 Rises=F Damp=F DIIS: error= 2.44D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.52823122683 IErMin= 5 ErrMin= 2.44D-06 ErrMax= 2.44D-06 EMaxC= 1.00D-01 BMatC= 6.35D-09 BMatP= 1.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.897D-02 0.849D-01 0.673D-01 0.398D+00 0.459D+00 Coeff: -0.897D-02 0.849D-01 0.673D-01 0.398D+00 0.459D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=4.61D-07 MaxDP=1.16D-05 DE=-2.27D-09 OVMax= 3.23D-05 Cycle 6 Pass 1 IDiag 1: E= -1486.52823122834 Delta-E= -0.000000001501 Rises=F Damp=F DIIS: error= 9.39D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.52823122834 IErMin= 6 ErrMin= 9.39D-07 ErrMax= 9.39D-07 EMaxC= 1.00D-01 BMatC= 1.58D-09 BMatP= 6.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.644D-03-0.463D-02 0.164D-01 0.183D+00 0.366D+00 0.440D+00 Coeff: -0.644D-03-0.463D-02 0.164D-01 0.183D+00 0.366D+00 0.440D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.92D-07 MaxDP=4.50D-06 DE=-1.50D-09 OVMax= 1.69D-05 Cycle 7 Pass 1 IDiag 1: E= -1486.52823122870 Delta-E= -0.000000000370 Rises=F Damp=F DIIS: error= 3.13D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.52823122870 IErMin= 7 ErrMin= 3.13D-07 ErrMax= 3.13D-07 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 1.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.678D-03-0.142D-01 0.462D-03 0.539D-01 0.181D+00 0.257D+00 Coeff-Com: 0.521D+00 Coeff: 0.678D-03-0.142D-01 0.462D-03 0.539D-01 0.181D+00 0.257D+00 Coeff: 0.521D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=8.82D-08 MaxDP=2.18D-06 DE=-3.70D-10 OVMax= 1.15D-05 Cycle 8 Pass 1 IDiag 1: E= -1486.52823122877 Delta-E= -0.000000000066 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.52823122877 IErMin= 8 ErrMin= 1.15D-07 ErrMax= 1.15D-07 EMaxC= 1.00D-01 BMatC= 1.83D-11 BMatP= 1.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.722D-03-0.802D-02-0.643D-02-0.317D-01-0.113D-01 0.194D-01 Coeff-Com: 0.287D+00 0.751D+00 Coeff: 0.722D-03-0.802D-02-0.643D-02-0.317D-01-0.113D-01 0.194D-01 Coeff: 0.287D+00 0.751D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=8.22D-08 MaxDP=2.12D-06 DE=-6.64D-11 OVMax= 1.39D-05 Cycle 9 Pass 1 IDiag 1: E= -1486.52823122880 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 8.49D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.52823122880 IErMin= 9 ErrMin= 8.49D-08 ErrMax= 8.49D-08 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 1.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.369D-03-0.286D-02-0.421D-02-0.298D-01-0.413D-01-0.316D-01 Coeff-Com: 0.757D-01 0.537D+00 0.497D+00 Coeff: 0.369D-03-0.286D-02-0.421D-02-0.298D-01-0.413D-01-0.316D-01 Coeff: 0.757D-01 0.537D+00 0.497D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=4.25D-08 MaxDP=1.17D-06 DE=-2.46D-11 OVMax= 7.00D-06 Cycle 10 Pass 1 IDiag 1: E= -1486.52823122880 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 5.30D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.52823122880 IErMin=10 ErrMin= 5.30D-08 ErrMax= 5.30D-08 EMaxC= 1.00D-01 BMatC= 3.43D-12 BMatP= 1.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-03 0.219D-02 0.258D-03-0.898D-02-0.269D-01-0.369D-01 Coeff-Com: -0.841D-01 0.346D-01 0.404D+00 0.715D+00 Coeff: -0.114D-03 0.219D-02 0.258D-03-0.898D-02-0.269D-01-0.369D-01 Coeff: -0.841D-01 0.346D-01 0.404D+00 0.715D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=4.30D-08 MaxDP=9.51D-07 DE=-5.46D-12 OVMax= 7.49D-06 Cycle 11 Pass 1 IDiag 1: E= -1486.52823122881 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 3.24D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.52823122881 IErMin=11 ErrMin= 3.24D-08 ErrMax= 3.24D-08 EMaxC= 1.00D-01 BMatC= 1.59D-12 BMatP= 3.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.212D-03 0.276D-02 0.168D-02 0.312D-02-0.496D-02-0.207D-01 Coeff-Com: -0.893D-01-0.154D+00 0.126D+00 0.561D+00 0.575D+00 Coeff: -0.212D-03 0.276D-02 0.168D-02 0.312D-02-0.496D-02-0.207D-01 Coeff: -0.893D-01-0.154D+00 0.126D+00 0.561D+00 0.575D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=2.41D-08 MaxDP=7.46D-07 DE=-1.32D-11 OVMax= 4.19D-06 Cycle 12 Pass 1 IDiag 1: E= -1486.52823122882 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.78D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.52823122882 IErMin=12 ErrMin= 1.78D-08 ErrMax= 1.78D-08 EMaxC= 1.00D-01 BMatC= 5.00D-13 BMatP= 1.59D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-03 0.150D-02 0.128D-02 0.613D-02 0.546D-02-0.478D-02 Coeff-Com: -0.476D-01-0.137D+00-0.243D-01 0.259D+00 0.440D+00 0.501D+00 Coeff: -0.129D-03 0.150D-02 0.128D-02 0.613D-02 0.546D-02-0.478D-02 Coeff: -0.476D-01-0.137D+00-0.243D-01 0.259D+00 0.440D+00 0.501D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=2.92D-07 DE=-9.09D-13 OVMax= 1.76D-06 Cycle 13 Pass 1 IDiag 1: E= -1486.52823122881 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 9.24D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -1486.52823122882 IErMin=13 ErrMin= 9.24D-09 ErrMax= 9.24D-09 EMaxC= 1.00D-01 BMatC= 1.13D-13 BMatP= 5.00D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-04 0.931D-04 0.189D-03 0.256D-02 0.351D-02 0.290D-02 Coeff-Com: -0.200D-02-0.354D-01-0.596D-01-0.146D-01 0.741D-01 0.346D+00 Coeff-Com: 0.682D+00 Coeff: -0.182D-04 0.931D-04 0.189D-03 0.256D-02 0.351D-02 0.290D-02 Coeff: -0.200D-02-0.354D-01-0.596D-01-0.146D-01 0.741D-01 0.346D+00 Coeff: 0.682D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=6.92D-09 MaxDP=2.21D-07 DE= 3.18D-12 OVMax= 1.16D-06 SCF Done: E(UB+HF-LYP) = -1486.52823123 A.U. after 13 cycles Convg = 0.6918D-08 -V/T = 2.4791 S**2 = 0.7551 KE= 1.005011319904D+03 PE=-7.028734118131D+03 EE= 2.837460220868D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, after 0.7500 Leave Link 502 at Sun Apr 13 00:07:13 2008, MaxMem= 1258291200 cpu: 146.1 (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= 2211 NPrTT= 12428 LenC2= 2200 LenP2D= 9508. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sun Apr 13 00:07:19 2008, MaxMem= 1258291200 cpu: 18.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Apr 13 00:07:19 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 Sun Apr 13 00:07:40 2008, MaxMem= 1258291200 cpu: 78.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 4.80829133D-02 1.47446502D+00-6.45292939D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000035077 -0.000004942 -0.000056602 2 29 -0.000001547 0.000006614 -0.000010800 3 29 0.000036542 0.000026777 0.000038742 4 29 -0.000033647 -0.000045289 -0.000018765 5 29 0.000018827 -0.000011843 -0.000072543 6 29 -0.000025749 0.000000417 0.000049967 7 29 -0.000036570 0.000044228 0.000013327 8 6 0.000178078 0.000032123 0.000056618 9 8 -0.000100857 -0.000048085 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178078 RMS 0.000051830 Leave Link 716 at Sun Apr 13 00:07:40 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054218 RMS 0.000017332 Search for a local minimum. Step number 11 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 Trust test= 1.40D+00 RLast= 1.32D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00051 0.00672 0.02236 0.04287 0.05531 Eigenvalues --- 0.05798 0.06250 0.06898 0.07410 0.08015 Eigenvalues --- 0.08236 0.09167 0.09307 0.10819 0.11091 Eigenvalues --- 0.11563 0.11820 0.12806 0.13427 0.15918 Eigenvalues --- 1.350121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.03093049D-07. Quartic linear search produced a step of 0.67575. Iteration 1 RMS(Cart)= 0.00033730 RMS(Int)= 0.00000524 Iteration 2 RMS(Cart)= 0.00000285 RMS(Int)= 0.00000306 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.86973 -0.00005 0.00039 -0.00058 -0.00019 4.86954 R2 4.64127 0.00002 -0.00059 0.00023 -0.00036 4.64090 R3 4.86638 -0.00005 -0.00006 -0.00068 -0.00074 4.86564 R4 4.53784 0.00000 0.00005 0.00002 0.00007 4.53791 R5 4.64934 0.00000 -0.00089 0.00019 -0.00071 4.64863 R6 4.91590 0.00002 0.00057 0.00029 0.00086 4.91676 R7 5.15458 0.00001 0.00104 0.00023 0.00128 5.15585 R8 3.81614 -0.00003 -0.00029 -0.00019 -0.00048 3.81566 R9 4.92980 0.00001 0.00055 0.00016 0.00071 4.93051 R10 6.20423 0.00002 0.00000 0.00038 0.00038 6.20462 R11 5.11333 0.00000 0.00091 0.00007 0.00097 5.11431 R12 3.83519 -0.00001 -0.00043 0.00009 -0.00033 3.83485 R13 6.32262 0.00004 0.00011 0.00082 0.00093 6.32356 R14 2.29042 0.00005 -0.00021 0.00001 -0.00021 2.29021 A1 1.05575 0.00000 -0.00009 0.00009 0.00000 1.05574 A2 2.00179 -0.00003 -0.00011 -0.00034 -0.00045 2.00134 A3 1.96364 0.00002 0.00015 0.00017 0.00032 1.96396 A4 1.95999 0.00001 -0.00003 0.00013 0.00011 1.96009 A5 1.05561 0.00000 0.00003 0.00008 0.00010 1.05571 A6 1.91778 -0.00001 0.00027 -0.00016 0.00011 1.91789 A7 0.98631 -0.00002 -0.00013 -0.00021 -0.00034 0.98597 A8 2.48966 0.00000 -0.00033 0.00008 -0.00025 2.48940 A9 1.83279 0.00002 0.00007 0.00010 0.00017 1.83296 A10 1.06109 -0.00001 -0.00020 0.00000 -0.00020 1.06089 A11 1.05951 0.00000 -0.00016 -0.00002 -0.00018 1.05933 A12 1.41687 0.00000 -0.00033 0.00007 -0.00026 1.41661 A13 1.02761 -0.00002 -0.00001 -0.00023 -0.00024 1.02738 A14 1.90676 -0.00001 0.00007 -0.00018 -0.00011 1.90665 A15 0.99117 -0.00001 -0.00004 -0.00016 -0.00021 0.99097 A16 2.50792 0.00001 -0.00012 0.00013 0.00001 2.50793 A17 1.84008 0.00002 0.00012 0.00018 0.00029 1.84038 A18 0.98147 -0.00002 -0.00009 -0.00020 -0.00029 0.98118 A19 1.36944 -0.00002 0.00032 -0.00023 0.00009 1.36953 A20 2.46752 0.00001 0.00028 0.00029 0.00055 2.46807 A21 1.38353 0.00001 0.00030 -0.00001 0.00029 1.38382 A22 2.37417 0.00001 0.00072 0.00016 0.00089 2.37505 A23 2.43391 0.00001 -0.00040 0.00001 -0.00039 2.43352 A24 2.52497 -0.00002 -0.00104 -0.00016 -0.00120 2.52377 A25 3.01512 0.00001 -0.00004 0.00005 0.00001 3.01513 A26 1.80952 -0.00002 -0.00037 -0.00013 -0.00051 1.80902 A27 3.00652 0.00000 -0.00013 0.00001 -0.00012 3.00639 A28 3.84644 0.00000 0.00028 0.00000 0.00028 3.84672 A29 1.84602 0.00002 -0.00009 0.00025 0.00016 1.84618 A30 2.46007 0.00001 -0.00005 0.00008 0.00004 2.46011 D1 1.69216 0.00001 0.00007 0.00008 0.00015 1.69231 D2 -0.57654 0.00000 0.00007 0.00004 0.00011 -0.57643 D3 0.51707 -0.00001 -0.00010 -0.00014 -0.00024 0.51683 D4 -1.14485 -0.00003 0.00002 -0.00030 -0.00028 -1.14513 D5 -1.53479 -0.00002 -0.00002 -0.00013 -0.00015 -1.53494 D6 -0.34989 -0.00002 -0.00010 -0.00021 -0.00031 -0.35020 D7 3.02892 0.00001 0.00166 0.00030 0.00195 3.03087 D8 -1.67692 0.00000 0.00006 -0.00002 0.00004 -1.67689 D9 0.59357 0.00001 0.00014 0.00004 0.00018 0.59375 D10 0.53883 0.00000 -0.00018 -0.00001 -0.00019 0.53864 D11 1.73562 -0.00003 -0.00005 -0.00028 -0.00033 1.73529 D12 1.13521 -0.00002 -0.00011 -0.00018 -0.00028 1.13493 D13 -1.75109 0.00002 -0.00013 0.00019 0.00006 -1.75102 D14 -0.55429 -0.00001 -0.00001 -0.00007 -0.00008 -0.55437 D15 -1.15470 0.00000 -0.00006 0.00003 -0.00003 -1.15473 D16 1.01899 -0.00002 -0.00009 -0.00018 -0.00027 1.01872 D17 -2.32091 -0.00002 -0.00570 -0.00214 -0.00784 -2.32875 D18 -1.01292 0.00002 -0.00002 0.00019 0.00017 -1.01275 D19 1.93036 0.00001 -0.00563 -0.00177 -0.00741 1.92296 D20 -0.52887 0.00000 -0.00008 0.00005 -0.00003 -0.52890 D21 1.15035 0.00003 0.00001 0.00033 0.00034 1.15069 D22 1.50948 0.00000 -0.00021 0.00001 -0.00020 1.50928 D23 0.33801 0.00001 -0.00003 0.00018 0.00015 0.33816 D24 -3.00262 -0.00001 -0.00110 -0.00005 -0.00115 -3.00377 D25 -0.55730 0.00002 0.00003 0.00020 0.00023 -0.55707 D26 -1.80520 0.00001 0.00014 0.00013 0.00027 -1.80493 D27 0.47773 0.00000 -0.00006 -0.00001 -0.00008 0.47765 D28 -0.77017 0.00000 0.00005 -0.00008 -0.00003 -0.77021 D29 2.58128 -0.00001 0.00021 -0.00019 0.00003 2.58131 D30 0.76323 0.00001 -0.00006 0.00009 0.00004 0.76327 D31 1.26023 -0.00001 0.00011 -0.00024 -0.00013 1.26009 D32 -2.04280 0.00002 0.00135 0.00011 0.00147 -2.04133 D33 0.57032 0.00000 0.00014 -0.00011 0.00003 0.57035 D34 -0.47057 0.00000 0.00015 0.00004 0.00019 -0.47038 D35 1.82088 0.00000 -0.00002 -0.00002 -0.00004 1.82084 D36 0.77999 0.00001 -0.00001 0.00014 0.00013 0.78011 D37 0.00658 0.00001 0.00004 0.00004 0.00008 0.00666 D38 3.11856 0.00000 -0.00049 -0.00021 -0.00069 3.11787 D39 -2.56334 0.00002 0.00004 0.00021 0.00024 -2.56310 D40 -0.76243 -0.00001 0.00004 -0.00014 -0.00010 -0.76253 D41 -1.24685 0.00002 0.00005 0.00030 0.00035 -1.24649 D42 2.04969 -0.00001 -0.00127 -0.00009 -0.00136 2.04834 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001309 0.001800 YES RMS Displacement 0.000340 0.001200 YES Predicted change in Energy=-2.560662D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.5769 -DE/DX = 0.0 ! ! R2 R(1,4) 2.4561 -DE/DX = 0.0 ! ! R3 R(2,3) 2.5752 -DE/DX = 0.0 ! ! R4 R(2,5) 2.4013 -DE/DX = 0.0 ! ! R5 R(3,6) 2.4603 -DE/DX = 0.0 ! ! R6 R(4,5) 2.6014 -DE/DX = 0.0 ! ! R7 R(4,7) 2.7277 -DE/DX = 0.0 ! ! R8 R(4,8) 2.0194 -DE/DX = 0.0 ! ! R9 R(5,6) 2.6087 -DE/DX = 0.0 ! ! R10 R(5,8) 3.2831 -DE/DX = 0.0 ! ! R11 R(6,7) 2.7059 -DE/DX = 0.0 ! ! R12 R(6,8) 2.0295 -DE/DX = 0.0 ! ! R13 R(7,8) 3.3458 -DE/DX = 0.0 ! ! R14 R(8,9) 1.212 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 60.4899 -DE/DX = 0.0 ! ! A2 A(1,2,3) 114.6943 -DE/DX = 0.0 ! ! A3 A(1,2,5) 112.5081 -DE/DX = 0.0 ! ! A4 A(3,2,5) 112.2991 -DE/DX = 0.0 ! ! A5 A(2,3,6) 60.4821 -DE/DX = 0.0 ! ! A6 A(1,4,5) 109.8807 -DE/DX = 0.0 ! ! A7 A(1,4,7) 56.5112 -DE/DX = 0.0 ! ! A8 A(1,4,8) 142.6468 -DE/DX = 0.0 ! ! A9 A(5,4,7) 105.011 -DE/DX = 0.0 ! ! A10 A(2,5,4) 60.796 -DE/DX = 0.0 ! ! A11 A(2,5,6) 60.7055 -DE/DX = 0.0 ! ! A12 A(2,5,8) 81.1807 -DE/DX = 0.0 ! ! A13 A(4,5,6) 58.878 -DE/DX = 0.0 ! ! A14 A(3,6,5) 109.2492 -DE/DX = 0.0 ! ! A15 A(3,6,7) 56.7901 -DE/DX = 0.0 ! ! A16 A(3,6,8) 143.6933 -DE/DX = 0.0 ! ! A17 A(5,6,7) 105.429 -DE/DX = 0.0 ! ! A18 A(4,7,6) 56.2342 -DE/DX = 0.0 ! ! A19 A(4,8,6) 78.463 -DE/DX = 0.0 ! ! A20 A(4,8,9) 141.3785 -DE/DX = 0.0 ! ! A21 A(5,8,7) 79.2703 -DE/DX = 0.0 ! ! A22 A(5,8,9) 136.0297 -DE/DX = 0.0 ! ! A23 A(6,8,9) 139.4525 -DE/DX = 0.0 ! ! A24 A(7,8,9) 144.6704 -DE/DX = 0.0 ! ! A25 L(1,4,8,2,-1) 172.7536 -DE/DX = 0.0 ! ! A26 L(2,5,8,1,-1) 103.6781 -DE/DX = 0.0 ! ! A27 L(3,6,8,2,-1) 172.2607 -DE/DX = 0.0 ! ! A28 L(1,4,8,2,-2) 220.3848 -DE/DX = 0.0 ! ! A29 L(2,5,8,1,-2) 105.769 -DE/DX = 0.0 ! ! A30 L(3,6,8,2,-2) 140.9517 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 96.9536 -DE/DX = 0.0 ! ! D2 D(4,1,2,5) -33.0333 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) 29.6258 -DE/DX = 0.0 ! ! D4 D(2,1,4,7) -65.5951 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) -87.9372 -DE/DX = 0.0 ! ! D6 D(2,1,8,6) -20.0473 -DE/DX = 0.0 ! ! D7 D(2,1,8,9) 173.5444 -DE/DX = 0.0 ! ! D8 D(1,2,3,6) -96.0806 -DE/DX = 0.0 ! ! D9 D(5,2,3,6) 34.0089 -DE/DX = 0.0 ! ! D10 D(1,2,5,4) 30.8724 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 99.4435 -DE/DX = 0.0 ! ! D12 D(1,2,5,8) 65.043 -DE/DX = 0.0 ! ! D13 D(3,2,5,4) -100.3298 -DE/DX = 0.0 ! ! D14 D(3,2,5,6) -31.7587 -DE/DX = 0.0 ! ! D15 D(3,2,5,8) -66.1593 -DE/DX = 0.0 ! ! D16 D(1,2,8,7) 58.3838 -DE/DX = 0.0 ! ! D17 D(1,2,8,9) -132.9784 -DE/DX = 0.0 ! ! D18 D(3,2,8,7) -58.0361 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 110.6017 -DE/DX = 0.0 ! ! D20 D(2,3,6,5) -30.3019 -DE/DX = 0.0 ! ! D21 D(2,3,6,7) 65.9104 -DE/DX = 0.0 ! ! D22 D(2,3,6,8) 86.487 -DE/DX = 0.0 ! ! D23 D(2,3,8,4) 19.3665 -DE/DX = 0.0 ! ! D24 D(2,3,8,9) -172.0375 -DE/DX = 0.0 ! ! D25 D(1,4,5,2) -31.9309 -DE/DX = 0.0 ! ! D26 D(1,4,5,6) -103.4305 -DE/DX = 0.0 ! ! D27 D(7,4,5,2) 27.3718 -DE/DX = 0.0 ! ! D28 D(7,4,5,6) -44.1278 -DE/DX = 0.0 ! ! D29 D(1,4,7,6) 147.8965 -DE/DX = 0.0 ! ! D30 D(5,4,7,6) 43.7297 -DE/DX = 0.0 ! ! D31 D(1,4,8,6) 72.2056 -DE/DX = 0.0 ! ! D32 D(1,4,8,9) -117.0439 -DE/DX = 0.0 ! ! D33 D(2,5,6,3) 32.6767 -DE/DX = 0.0 ! ! D34 D(2,5,6,7) -26.9617 -DE/DX = 0.0 ! ! D35 D(4,5,6,3) 104.3285 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) 44.69 -DE/DX = 0.0 ! ! D37 D(2,5,8,7) 0.3769 -DE/DX = 0.0 ! ! D38 D(2,5,8,9) 178.6801 -DE/DX = 0.0 ! ! D39 D(3,6,7,4) -146.8688 -DE/DX = 0.0 ! ! D40 D(5,6,7,4) -43.6838 -DE/DX = 0.0 ! ! D41 D(3,6,8,4) -71.439 -DE/DX = 0.0 ! ! D42 D(3,6,8,9) 117.4389 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 9 0.035 Angstoms. Leave Link 103 at Sun Apr 13 00:07:41 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 0.902821 1.225335 1.710714 2 29 0 0.929922 0.293403 -0.691667 3 29 0 -1.396477 -0.190927 -1.684056 4 29 0 1.258097 -1.177856 1.349264 5 29 0 2.431263 -1.564167 -0.940201 6 29 0 -0.120268 -2.016548 -0.639260 7 29 0 -1.069930 0.107456 0.742198 8 6 0 0.278682 -2.930019 1.128577 9 8 0 0.143045 -4.012179 1.657319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.576950 0.000000 3 Cu 4.337860 2.575178 0.000000 4 Cu 2.456052 2.537262 4.149918 0.000000 5 Cu 4.140629 2.401324 4.134090 2.601385 0.000000 6 Cu 4.132662 2.538014 2.460325 2.560765 2.608740 7 Cu 2.465649 2.467783 2.466247 2.727685 4.228846 8 C 4.242099 3.758704 4.268453 2.019414 3.283139 9 O 5.292605 4.967388 5.304421 3.061311 4.239790 6 7 8 9 6 Cu 0.000000 7 Cu 2.705859 0.000000 8 C 2.029493 3.345788 0.000000 9 O 3.053875 4.390916 1.212037 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.3920185 0.3780989 0.3073958 Leave Link 202 at Sun Apr 13 00:07:41 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19463 -10.28145 -4.32516 -4.32478 -4.31729 Alpha occ. eigenvalues -- -4.30783 -4.29882 -4.29837 -4.28634 -2.83537 Alpha occ. eigenvalues -- -2.83474 -2.83063 -2.83036 -2.83013 -2.82952 Alpha occ. eigenvalues -- -2.82506 -2.82477 -2.82365 -2.81629 -2.81549 Alpha occ. eigenvalues -- -2.81406 -2.80809 -2.80764 -2.80569 -2.80521 Alpha occ. eigenvalues -- -2.80425 -2.80380 -2.79591 -2.79309 -2.79227 Alpha occ. eigenvalues -- -1.09531 -0.55406 -0.44155 -0.43780 -0.41302 Alpha occ. eigenvalues -- -0.36620 -0.34018 -0.33888 -0.32857 -0.32190 Alpha occ. eigenvalues -- -0.32043 -0.32021 -0.31478 -0.31385 -0.31112 Alpha occ. eigenvalues -- -0.30426 -0.30340 -0.30034 -0.29990 -0.29786 Alpha occ. eigenvalues -- -0.29639 -0.28813 -0.28579 -0.28310 -0.28200 Alpha occ. eigenvalues -- -0.27964 -0.27656 -0.27610 -0.27543 -0.27519 Alpha occ. eigenvalues -- -0.27451 -0.27134 -0.27062 -0.26563 -0.26537 Alpha occ. eigenvalues -- -0.26403 -0.26362 -0.26344 -0.26182 -0.25866 Alpha occ. eigenvalues -- -0.25234 -0.21891 -0.20608 -0.15183 Alpha virt. eigenvalues -- -0.09524 -0.08980 -0.08393 -0.06114 -0.06023 Alpha virt. eigenvalues -- -0.02931 -0.01698 -0.01287 -0.01210 0.00905 Alpha virt. eigenvalues -- 0.01372 0.02037 0.02916 0.03065 0.03569 Alpha virt. eigenvalues -- 0.03946 0.04208 0.04337 0.04599 0.05503 Alpha virt. eigenvalues -- 0.05637 0.05686 0.06559 0.07054 0.07182 Alpha virt. eigenvalues -- 0.07728 0.08090 0.08369 0.08717 0.09997 Alpha virt. eigenvalues -- 0.10304 0.10649 0.11039 0.12852 0.13824 Alpha virt. eigenvalues -- 0.14944 0.18853 0.21695 0.22318 0.22501 Alpha virt. eigenvalues -- 0.23005 0.23849 0.26085 0.26329 0.27546 Alpha virt. eigenvalues -- 0.29452 0.29806 0.30650 0.41649 0.41913 Alpha virt. eigenvalues -- 0.53112 0.62625 0.63999 0.65271 0.66161 Alpha virt. eigenvalues -- 0.66271 0.69819 0.70882 0.71247 0.74965 Alpha virt. eigenvalues -- 0.75936 0.78310 0.80648 0.81484 0.83302 Alpha virt. eigenvalues -- 0.85559 0.86111 0.86972 0.87597 0.87818 Alpha virt. eigenvalues -- 0.89765 0.94889 0.96788 0.98828 0.99418 Alpha virt. eigenvalues -- 1.04099 1.05018 1.07006 1.10470 1.17613 Alpha virt. eigenvalues -- 1.17741 1.18641 1.21573 1.25560 1.25992 Alpha virt. eigenvalues -- 1.28059 1.29087 1.29735 1.31900 1.32552 Alpha virt. eigenvalues -- 1.60805 1.75847 1.94097 1.97184 2.13547 Alpha virt. eigenvalues -- 2.74025 3.33265 6.48733 Beta occ. eigenvalues -- -19.18642 -10.27720 -4.32474 -4.32451 -4.31708 Beta occ. eigenvalues -- -4.30739 -4.29875 -4.29829 -4.28599 -2.83456 Beta occ. eigenvalues -- -2.83402 -2.83105 -2.83057 -2.82985 -2.82930 Beta occ. eigenvalues -- -2.82484 -2.82464 -2.82333 -2.81623 -2.81484 Beta occ. eigenvalues -- -2.81336 -2.80810 -2.80767 -2.80575 -2.80527 Beta occ. eigenvalues -- -2.80413 -2.80366 -2.79585 -2.79258 -2.79170 Beta occ. eigenvalues -- -1.07940 -0.53592 -0.43286 -0.40530 -0.39781 Beta occ. eigenvalues -- -0.36537 -0.33958 -0.33780 -0.32785 -0.32070 Beta occ. eigenvalues -- -0.32003 -0.31851 -0.31424 -0.31305 -0.30893 Beta occ. eigenvalues -- -0.30338 -0.30299 -0.29958 -0.29946 -0.29585 Beta occ. eigenvalues -- -0.29529 -0.28784 -0.28453 -0.28170 -0.28139 Beta occ. eigenvalues -- -0.27913 -0.27616 -0.27566 -0.27482 -0.27426 Beta occ. eigenvalues -- -0.27401 -0.27093 -0.27008 -0.26502 -0.26469 Beta occ. eigenvalues -- -0.26387 -0.26300 -0.26232 -0.26077 -0.25834 Beta occ. eigenvalues -- -0.25072 -0.21449 -0.20484 Beta virt. eigenvalues -- -0.09380 -0.08840 -0.08653 -0.08294 -0.05711 Beta virt. eigenvalues -- -0.05107 -0.01926 -0.01671 -0.00846 -0.00516 Beta virt. eigenvalues -- 0.01167 0.01529 0.02097 0.02972 0.03104 Beta virt. eigenvalues -- 0.03606 0.03955 0.04353 0.04462 0.04843 Beta virt. eigenvalues -- 0.05536 0.05666 0.05906 0.06659 0.07062 Beta virt. eigenvalues -- 0.07371 0.07855 0.08119 0.08488 0.08838 Beta virt. eigenvalues -- 0.10088 0.10327 0.10682 0.11114 0.13022 Beta virt. eigenvalues -- 0.14531 0.15210 0.19294 0.21930 0.22420 Beta virt. eigenvalues -- 0.22636 0.23183 0.24209 0.26256 0.26491 Beta virt. eigenvalues -- 0.27736 0.29660 0.30067 0.30852 0.42140 Beta virt. eigenvalues -- 0.43056 0.53780 0.62702 0.64173 0.66025 Beta virt. eigenvalues -- 0.66378 0.66578 0.69940 0.71151 0.72059 Beta virt. eigenvalues -- 0.75266 0.76179 0.78717 0.80863 0.81650 Beta virt. eigenvalues -- 0.83613 0.85824 0.86226 0.87216 0.87990 Beta virt. eigenvalues -- 0.88190 0.89952 0.95192 0.96968 0.98979 Beta virt. eigenvalues -- 0.99537 1.04262 1.05181 1.07228 1.10659 Beta virt. eigenvalues -- 1.17763 1.17994 1.18967 1.21797 1.25803 Beta virt. eigenvalues -- 1.26150 1.28262 1.29276 1.29852 1.32141 Beta virt. eigenvalues -- 1.32732 1.60920 1.76699 1.94149 1.97401 Beta virt. eigenvalues -- 2.13632 2.74138 3.33703 6.48857 Alpha Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -19.19463 -10.28145 -4.32516 -4.32478 -4.31729 1 1 Cu 1S -0.00002 0.00029 0.00325 -0.00047 0.00251 2 2S -0.00003 0.00043 -0.00049 0.00041 -0.00075 3 3S -0.00057 0.00038 -0.00068 -0.00091 -0.00485 4 4PX 0.00000 -0.00001 0.00001 -0.00001 0.00001 5 4PY 0.00000 -0.00002 0.00012 -0.00005 0.00004 6 4PZ 0.00000 0.00000 0.00004 -0.00002 0.00007 7 5PX 0.00003 0.00031 -0.00111 0.00030 0.00010 8 5PY 0.00013 -0.00057 0.00027 -0.00008 0.00072 9 5PZ 0.00005 -0.00010 -0.00009 0.00025 0.00173 10 6PX -0.00046 -0.00040 0.00074 0.00039 0.00026 11 6PY 0.00029 0.00004 0.00010 0.00007 0.00129 12 6PZ -0.00028 -0.00013 0.00117 0.00000 0.00023 13 7D 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5PZ -0.00010 0.00010 0.00002 0.00079 -0.00083 54 6PX -0.00006 -0.00006 -0.00017 -0.00073 -0.00054 55 6PY 0.00054 0.00025 -0.00040 -0.00067 0.00081 56 6PZ 0.00030 0.00033 -0.00066 -0.00069 -0.00091 57 7D 0 0.00000 0.00001 0.00001 0.00000 0.00002 58 7D+1 0.00000 0.00000 -0.00002 -0.00006 -0.00002 59 7D-1 0.00000 -0.00001 0.00003 0.00008 -0.00001 60 7D+2 0.00000 0.00001 0.00001 0.00003 -0.00004 61 7D-2 0.00000 0.00001 0.00002 0.00006 -0.00002 62 8D 0 -0.00001 -0.00007 -0.00004 0.00005 -0.00003 63 8D+1 0.00000 -0.00002 0.00014 0.00024 -0.00006 64 8D-1 0.00001 0.00003 -0.00015 -0.00032 0.00000 65 8D+2 0.00000 -0.00004 -0.00002 -0.00016 0.00003 66 8D-2 0.00000 -0.00007 -0.00011 -0.00020 0.00003 67 4 Cu 1S 0.00037 0.00054 0.98281 -0.18790 -0.00988 68 2S 0.00048 0.00096 0.00632 -0.00283 -0.00133 69 3S -0.00003 0.00399 0.00855 0.00011 -0.00148 70 4PX -0.00001 -0.00005 0.00155 -0.00019 -0.00001 71 4PY -0.00002 -0.00012 0.00133 -0.00014 -0.00010 72 4PZ -0.00001 0.00004 0.00143 -0.00016 0.00008 73 5PX -0.00012 -0.00150 -0.00048 0.00046 0.00019 74 5PY 0.00021 -0.00286 0.00298 -0.00111 -0.00033 75 5PZ -0.00013 -0.00128 -0.00288 0.00166 0.00136 76 6PX 0.00028 0.00014 -0.00126 0.00009 0.00004 77 6PY 0.00092 0.00090 -0.00126 -0.00010 0.00042 78 6PZ 0.00056 -0.00092 -0.00261 -0.00034 0.00080 79 7D 0 -0.00001 -0.00001 -0.00071 0.00013 -0.00002 80 7D+1 0.00000 0.00000 -0.00010 0.00001 0.00000 81 7D-1 -0.00001 -0.00001 0.00016 -0.00002 0.00003 82 7D+2 -0.00002 -0.00003 -0.00080 0.00016 0.00002 83 7D-2 0.00001 0.00000 0.00058 -0.00014 0.00001 84 8D 0 0.00008 -0.00022 0.00037 -0.00015 -0.00001 85 8D+1 0.00003 0.00001 0.00019 -0.00023 -0.00002 86 8D-1 0.00005 0.00011 -0.00005 -0.00022 0.00008 87 8D+2 0.00013 -0.00011 0.00023 -0.00014 -0.00002 88 8D-2 -0.00009 0.00035 -0.00040 0.00011 -0.00005 89 5 Cu 1S 0.00006 -0.00041 0.00092 0.00060 0.00370 90 2S 0.00011 -0.00064 -0.00086 -0.00059 -0.00044 91 3S 0.00001 -0.00236 -0.00616 -0.00432 -0.00186 92 4PX 0.00000 0.00003 0.00003 0.00005 0.00009 93 4PY 0.00000 0.00001 -0.00002 0.00000 -0.00007 94 4PZ 0.00000 -0.00002 -0.00004 0.00001 -0.00003 95 5PX -0.00005 0.00072 0.00152 0.00190 -0.00022 96 5PY -0.00013 0.00043 -0.00024 0.00033 -0.00060 97 5PZ 0.00009 -0.00068 -0.00186 -0.00008 0.00041 98 6PX -0.00011 0.00021 0.00132 0.00083 0.00063 99 6PY -0.00060 -0.00027 0.00031 0.00010 -0.00066 100 6PZ 0.00033 -0.00005 -0.00095 -0.00072 -0.00013 101 7D 0 0.00000 0.00000 -0.00002 0.00002 0.00007 102 7D+1 0.00001 -0.00001 0.00000 -0.00001 0.00003 103 7D-1 0.00001 0.00000 -0.00001 -0.00001 -0.00001 104 7D+2 0.00000 0.00001 -0.00001 -0.00002 0.00003 105 7D-2 -0.00001 0.00001 0.00001 -0.00001 0.00011 106 8D 0 0.00000 -0.00002 -0.00001 0.00003 -0.00031 107 8D+1 -0.00003 0.00013 0.00017 0.00005 -0.00016 108 8D-1 -0.00005 0.00005 0.00001 0.00010 0.00000 109 8D+2 -0.00001 -0.00007 -0.00002 -0.00011 -0.00012 110 8D-2 0.00004 -0.00007 -0.00005 -0.00001 -0.00047 111 6 Cu 1S 0.00034 0.00052 0.18546 0.98335 -0.01029 112 2S 0.00044 0.00092 -0.00029 0.00703 -0.00135 113 3S -0.00009 0.00395 0.00342 0.00818 -0.00160 114 4PX 0.00001 -0.00002 -0.00027 -0.00097 -0.00003 115 4PY 0.00000 -0.00009 -0.00007 -0.00036 -0.00012 116 4PZ 0.00002 0.00009 -0.00058 -0.00215 0.00004 117 5PX -0.00002 0.00144 -0.00035 0.00137 -0.00094 118 5PY 0.00029 -0.00107 -0.00024 0.00438 -0.00104 119 5PZ -0.00002 0.00300 -0.00030 -0.00036 -0.00031 120 6PX -0.00068 0.00049 0.00117 0.00174 -0.00079 121 6PY 0.00035 0.00112 0.00036 0.00081 -0.00010 122 6PZ -0.00086 -0.00035 0.00092 0.00201 -0.00049 123 7D 0 0.00001 -0.00001 0.00006 0.00045 0.00003 124 7D+1 0.00000 0.00001 0.00004 0.00028 -0.00001 125 7D-1 -0.00002 -0.00002 -0.00016 -0.00097 0.00001 126 7D+2 -0.00001 -0.00002 -0.00004 -0.00026 0.00002 127 7D-2 0.00000 0.00000 -0.00010 -0.00044 -0.00002 128 8D 0 -0.00003 0.00033 -0.00014 -0.00029 -0.00002 129 8D+1 -0.00001 0.00008 -0.00019 0.00012 0.00003 130 8D-1 0.00017 -0.00026 -0.00010 0.00057 0.00001 131 8D+2 0.00008 0.00000 -0.00011 0.00006 0.00006 132 8D-2 0.00001 -0.00006 0.00006 0.00014 -0.00008 133 7 Cu 1S 0.00000 -0.00024 0.00131 0.00105 0.00974 134 2S 0.00003 -0.00039 -0.00112 -0.00078 -0.00106 135 3S 0.00048 -0.00242 -0.00602 -0.00407 0.00187 136 4PX 0.00000 -0.00001 -0.00003 0.00000 -0.00017 137 4PY 0.00000 0.00002 -0.00001 0.00001 0.00001 138 4PZ 0.00000 0.00000 0.00000 0.00003 0.00011 139 5PX 0.00005 -0.00039 -0.00255 -0.00058 -0.00021 140 5PY -0.00013 0.00081 0.00155 0.00175 -0.00033 141 5PZ 0.00002 -0.00006 -0.00021 0.00149 0.00028 142 6PX 0.00030 -0.00009 -0.00136 -0.00046 0.00010 143 6PY -0.00042 -0.00034 0.00044 0.00059 -0.00011 144 6PZ -0.00002 0.00021 0.00028 0.00084 0.00000 145 7D 0 0.00000 -0.00001 -0.00003 0.00000 -0.00001 146 7D+1 0.00000 0.00000 0.00000 -0.00001 0.00006 147 7D-1 0.00001 0.00000 -0.00001 0.00001 0.00000 148 7D+2 0.00001 0.00000 0.00000 -0.00002 -0.00005 149 7D-2 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 150 8D 0 -0.00002 0.00006 0.00026 -0.00002 0.00005 151 8D+1 0.00002 -0.00001 -0.00007 0.00016 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0.00073 -0.00149 -0.00086 -0.00029 -0.00098 68 2S 0.00003 -0.00075 0.00023 -0.00008 -0.00088 69 3S 0.00297 -0.01361 0.00504 -0.01391 -0.00644 70 4PX 0.00090 0.02101 0.00575 0.01029 0.00904 71 4PY 0.01556 -0.03234 -0.02323 -0.00646 -0.00680 72 4PZ -0.04908 0.06172 0.03817 0.00280 0.00065 73 5PX 0.00199 0.00187 -0.00103 0.00430 0.00258 74 5PY -0.00118 -0.00397 -0.00246 -0.00337 -0.00131 75 5PZ -0.00341 0.00521 -0.00081 0.00186 0.00012 76 6PX -0.00533 -0.00057 -0.00042 0.00116 -0.00119 77 6PY 0.00486 0.00249 0.00765 0.00109 0.00352 78 6PZ 0.00545 0.00527 0.00327 0.00276 0.00681 79 7D 0 0.00004 -0.00012 -0.00016 0.00006 0.00003 80 7D+1 0.00003 0.00003 -0.00006 -0.00001 -0.00011 81 7D-1 -0.00020 0.00023 0.00018 -0.00002 0.00001 82 7D+2 -0.00008 0.00012 0.00008 -0.00005 -0.00002 83 7D-2 -0.00010 0.00008 0.00005 0.00003 0.00003 84 8D 0 -0.00003 0.00077 0.00113 -0.00023 -0.00001 85 8D+1 -0.00054 -0.00011 0.00061 -0.00013 0.00066 86 8D-1 0.00106 -0.00098 -0.00082 0.00035 -0.00009 87 8D+2 0.00055 -0.00060 -0.00023 0.00023 0.00014 88 8D-2 0.00067 -0.00015 -0.00027 0.00017 0.00011 89 5 Cu 1S 0.00226 -0.00092 0.00001 0.00046 0.00000 90 2S 0.00017 -0.00165 0.00001 0.00080 0.00000 91 3S -0.00133 -0.00516 0.00001 0.00593 -0.00002 92 4PX 0.02087 -0.00011 0.00130 -0.00034 -0.00010 93 4PY -0.02482 -0.00282 0.00074 0.00136 -0.00002 94 4PZ -0.00390 0.00128 0.00186 -0.00033 -0.00012 95 5PX 0.00329 0.00182 -0.00160 -0.00114 0.00023 96 5PY 0.00059 -0.00302 -0.00095 -0.00022 0.00012 97 5PZ -0.00252 -0.00001 -0.00235 0.00082 0.00032 98 6PX -0.00476 -0.00169 0.00379 -0.00309 -0.00006 99 6PY -0.00588 -0.00539 0.00226 -0.00182 -0.00009 100 6PZ 0.00576 0.00351 0.00559 0.00298 0.00002 101 7D 0 -0.00033 -0.00005 0.00000 0.00000 -0.00002 102 7D+1 -0.00016 0.00002 -0.00002 0.00003 0.00001 103 7D-1 0.00012 0.00006 0.00003 -0.00004 -0.00002 104 7D+2 -0.00004 0.00000 -0.00003 -0.00006 0.00002 105 7D-2 -0.00058 -0.00011 0.00001 0.00003 0.00000 106 8D 0 0.00216 0.00022 -0.00015 -0.00005 0.00008 107 8D+1 0.00092 0.00000 0.00032 -0.00025 -0.00009 108 8D-1 -0.00064 -0.00050 -0.00043 0.00024 0.00011 109 8D+2 0.00049 -0.00025 0.00042 0.00038 -0.00012 110 8D-2 0.00375 0.00069 -0.00011 -0.00023 0.00000 111 6 Cu 1S 0.00075 -0.00156 0.00089 -0.00038 0.00100 112 2S 0.00005 -0.00083 -0.00020 -0.00013 0.00084 113 3S 0.00320 -0.01451 -0.00490 -0.01460 0.00604 114 4PX 0.03883 -0.03448 0.02282 0.00491 -0.00615 115 4PY 0.03878 -0.06820 0.04131 -0.01140 0.00934 116 4PZ 0.00150 -0.01453 0.00068 -0.00656 0.00449 117 5PX 0.00420 -0.00233 -0.00102 0.00152 -0.00139 118 5PY 0.00008 -0.00654 0.00117 -0.00523 0.00166 119 5PZ -0.00018 -0.00089 -0.00224 -0.00227 0.00150 120 6PX -0.00860 -0.00538 0.00549 -0.00239 0.00743 121 6PY 0.00300 -0.00073 -0.00440 -0.00105 0.00040 122 6PZ 0.00064 -0.00197 0.00425 -0.00241 0.00214 123 7D 0 -0.00015 0.00021 -0.00015 -0.00002 0.00002 124 7D+1 -0.00003 0.00004 0.00003 0.00003 0.00003 125 7D-1 -0.00001 0.00006 0.00001 -0.00006 0.00009 126 7D+2 -0.00018 0.00013 -0.00012 0.00001 -0.00009 127 7D-2 0.00006 -0.00014 0.00017 0.00007 -0.00003 128 8D 0 0.00074 -0.00089 0.00074 0.00034 -0.00028 129 8D+1 -0.00006 -0.00002 -0.00040 -0.00010 -0.00024 130 8D-1 -0.00011 -0.00034 -0.00041 0.00010 -0.00046 131 8D+2 0.00124 -0.00050 0.00056 0.00024 0.00045 132 8D-2 -0.00019 0.00087 -0.00111 -0.00028 -0.00012 133 7 Cu 1S -0.00088 -0.00285 0.00001 0.00064 -0.00001 134 2S 0.00005 -0.00194 0.00001 -0.00484 -0.00010 135 3S 0.00454 0.00388 0.00006 0.05086 0.00059 136 4PX 0.03458 0.06547 0.00581 0.82185 0.53965 137 4PY 0.00763 0.00062 0.00379 -0.08580 0.34135 138 4PZ -0.02669 -0.04464 0.00933 -0.54753 0.75708 139 5PX 0.00262 0.00134 -0.00083 0.02609 0.01298 140 5PY -0.00099 -0.00269 -0.00051 -0.00639 0.00805 141 5PZ -0.00140 0.00017 -0.00124 -0.01566 0.01813 142 6PX 0.00039 -0.00057 0.00731 0.00195 -0.01471 143 6PY 0.00458 0.00065 0.00445 -0.00080 -0.00940 144 6PZ -0.00211 0.00023 0.01074 -0.00039 -0.02152 145 7D 0 -0.00001 -0.00001 -0.00002 0.00013 0.00131 146 7D+1 0.00031 0.00046 0.00001 0.00171 -0.00061 147 7D-1 -0.00001 -0.00001 -0.00001 -0.00012 0.00044 148 7D+2 -0.00026 -0.00037 0.00002 -0.00125 -0.00086 149 7D-2 -0.00003 -0.00003 0.00000 0.00025 -0.00045 150 8D 0 -0.00001 0.00011 0.00047 -0.00026 -0.00006 151 8D+1 -0.00144 -0.00198 -0.00023 0.00035 0.00021 152 8D-1 0.00028 -0.00001 0.00016 0.00056 -0.00028 153 8D+2 0.00132 0.00159 -0.00031 0.00002 0.00027 154 8D-2 -0.00014 0.00029 -0.00015 -0.00080 -0.00011 155 8 C 1S 0.00004 -0.00005 0.00000 0.00000 0.00000 156 2S -0.00014 0.00023 0.00002 0.00019 0.00001 157 3S -0.00141 0.00293 -0.00009 0.00181 -0.00003 158 4PX -0.00001 0.00014 0.00025 -0.00003 0.00003 159 4PY -0.00037 0.00044 0.00016 0.00008 0.00001 160 4PZ 0.00016 -0.00028 0.00036 -0.00003 0.00005 161 5PX -0.00038 -0.00085 -0.00102 0.00031 0.00009 162 5PY 0.00130 -0.00307 -0.00065 -0.00263 0.00007 163 5PZ -0.00016 0.00170 -0.00145 0.00091 0.00024 164 9 O 1S -0.00001 0.00003 0.00000 0.00002 0.00000 165 2S -0.00028 0.00066 0.00000 0.00031 0.00001 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0.00153 -0.00182 -0.00055 23 2 Cu 1S 0.00252 0.00119 0.00595 -0.00023 0.00108 24 2S 0.00268 0.01538 -0.04298 0.00162 -0.00457 25 3S -0.00531 -0.01490 0.09425 -0.00502 0.00897 26 4PX -0.00009 0.00106 -0.00335 -0.00160 -0.00129 27 4PY -0.00046 0.00343 -0.00923 -0.00071 -0.00043 28 4PZ 0.00026 -0.00219 0.00609 -0.00269 0.00111 29 5PX -0.00076 -0.00165 0.00158 0.00267 -0.00097 30 5PY 0.00035 0.00015 -0.01870 0.00280 -0.00414 31 5PZ 0.00044 0.00129 0.00654 0.00305 0.00217 32 6PX 0.00201 0.04764 0.01815 0.00771 -0.01418 33 6PY -0.00183 -0.03411 -0.02606 0.00650 0.02146 34 6PZ -0.00022 -0.01707 -0.00051 0.01234 0.00109 35 7D 0 -0.00006 -0.00052 0.00201 0.01077 -0.00140 36 7D+1 -0.00008 -0.00056 0.00428 0.00092 0.00345 37 7D-1 0.00003 -0.00489 0.01653 -0.00739 0.00277 38 7D+2 0.00004 -0.00405 0.01214 0.00122 -0.00141 39 7D-2 -0.00011 0.00245 -0.00915 -0.00755 -0.00393 40 8D 0 0.00062 0.00071 0.00007 0.00247 -0.00035 41 8D+1 0.00085 0.00082 0.00228 0.00021 0.00065 42 8D-1 -0.00031 -0.00080 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0.00053 0.00121 -0.00087 63 8D+1 -0.00020 -0.00047 -0.00285 -0.00121 0.00032 64 8D-1 -0.00019 0.00042 0.00065 0.00073 -0.00114 65 8D+2 0.00034 0.00048 0.00056 -0.00054 -0.00089 66 8D-2 0.00088 0.00042 0.00332 0.00266 -0.00039 67 4 Cu 1S -0.00330 -0.01264 0.00768 -0.00656 -0.00002 68 2S 0.00862 0.10602 -0.14045 0.06551 -0.01162 69 3S -0.01806 -0.10032 -0.03773 -0.02768 -0.02617 70 4PX 0.00158 0.02226 -0.02309 0.00824 -0.01126 71 4PY 0.00376 0.03478 -0.02477 0.02011 0.00333 72 4PZ 0.00009 0.01005 -0.01974 -0.00404 0.00329 73 5PX -0.00489 -0.01336 0.03925 -0.00498 0.01686 74 5PY -0.01906 -0.03916 0.02415 -0.01813 -0.00738 75 5PZ -0.00072 0.00100 0.05488 0.00063 0.00092 76 6PX 0.00152 0.02076 -0.00014 -0.00514 0.01408 77 6PY -0.00629 0.03049 0.04627 -0.04074 -0.01637 78 6PZ 0.00142 0.04708 0.00977 0.00319 -0.02217 79 7D 0 -0.00097 -0.04013 0.04271 -0.05458 0.01535 80 7D+1 -0.00045 0.01819 -0.05750 -0.01790 0.00037 81 7D-1 -0.00077 0.02574 -0.06897 -0.03300 0.04018 82 7D+2 -0.00155 -0.03796 0.04219 -0.07095 -0.07472 83 7D-2 0.00087 0.06946 -0.10357 0.05672 -0.05884 84 8D 0 -0.00723 -0.01640 0.01202 -0.01371 0.00543 85 8D+1 0.00155 0.00621 -0.02012 -0.00607 -0.00004 86 8D-1 0.00283 0.00760 -0.02287 -0.01297 0.01307 87 8D+2 -0.00637 -0.01827 0.01351 -0.02147 -0.02445 88 8D-2 0.01085 0.02684 -0.03150 0.01235 -0.02072 89 5 Cu 1S -0.00043 -0.00130 0.00519 -0.00022 0.00007 90 2S -0.00073 0.01680 -0.03536 0.00138 0.01371 91 3S 0.00239 0.05030 0.02441 -0.00092 -0.00616 92 4PX 0.00010 0.00486 -0.00907 -0.00050 0.00214 93 4PY 0.00002 0.00120 -0.00018 -0.00051 0.00235 94 4PZ -0.00008 -0.00386 0.00626 -0.00148 -0.00244 95 5PX 0.00233 -0.00941 -0.00590 0.00125 -0.00754 96 5PY 0.00738 0.00518 -0.00868 0.00097 -0.00430 97 5PZ -0.00473 0.00435 0.00779 0.00100 0.00712 98 6PX -0.00328 -0.01944 -0.00600 0.00129 -0.00227 99 6PY -0.00022 -0.02905 -0.03507 0.00248 0.00949 100 6PZ 0.00212 0.02571 0.01952 0.00068 -0.00288 101 7D 0 0.00006 0.00084 0.00057 0.00485 0.00160 102 7D+1 -0.00035 -0.00903 0.02361 -0.00288 -0.01012 103 7D-1 -0.00035 -0.00356 0.00469 0.00073 -0.01062 104 7D+2 0.00003 0.00434 -0.01345 -0.00209 0.00004 105 7D-2 0.00034 0.00396 -0.00340 -0.00171 0.01006 106 8D 0 -0.00041 -0.00034 0.00040 0.00055 0.00032 107 8D+1 0.00239 -0.00130 0.00697 -0.00073 -0.00626 108 8D-1 0.00230 0.00020 0.00219 0.00041 -0.00519 109 8D+2 -0.00020 0.00088 -0.00308 -0.00056 0.00055 110 8D-2 -0.00229 -0.00058 -0.00113 0.00000 0.00416 111 6 Cu 1S -0.00342 -0.01214 0.00800 0.00589 -0.00003 112 2S 0.00838 0.10487 -0.14358 -0.05457 -0.01106 113 3S -0.01683 -0.09618 -0.03779 0.03137 -0.02690 114 4PX -0.00077 -0.01125 0.01539 -0.00088 -0.00860 115 4PY 0.00244 0.01381 -0.00191 -0.01451 0.00505 116 4PZ -0.00343 -0.03781 0.03647 0.01355 0.00686 117 5PX 0.00478 0.00734 -0.03818 -0.00048 0.00952 118 5PY -0.01291 -0.02601 -0.02284 0.01582 -0.01305 119 5PZ 0.01357 0.03121 -0.05771 -0.00973 -0.01062 120 6PX 0.00189 -0.04051 -0.02558 -0.00681 0.02927 121 6PY -0.00616 -0.00566 0.03613 0.02849 -0.00631 122 6PZ 0.00248 -0.04413 -0.03154 -0.02091 0.00162 123 7D 0 0.00029 0.06358 -0.10812 -0.01979 -0.06983 124 7D+1 -0.00002 0.03767 -0.08659 0.00760 0.05874 125 7D-1 -0.00207 -0.05352 0.05472 0.09245 -0.01822 126 7D+2 -0.00100 -0.00781 -0.00044 0.04520 0.00522 127 7D-2 -0.00020 -0.01350 0.01807 0.00777 -0.04329 128 8D 0 0.00923 0.02311 -0.03331 -0.00041 -0.02444 129 8D+1 0.00422 0.01450 -0.02958 0.00416 0.01926 130 8D-1 -0.00945 -0.02407 0.01533 0.02606 -0.00532 131 8D+2 -0.00188 -0.00555 -0.00012 0.01513 0.00171 132 8D-2 -0.00235 -0.00534 0.00552 0.00103 -0.01464 133 7 Cu 1S 0.00042 -0.00045 0.00346 -0.00010 0.00088 134 2S -0.00009 0.01720 -0.04064 0.00124 -0.02111 135 3S -0.01276 0.03538 0.09030 -0.00290 0.00588 136 4PX 0.00002 -0.00355 0.00778 -0.00121 0.00249 137 4PY -0.00015 0.00434 -0.00705 -0.00040 -0.00436 138 4PZ 0.00004 0.00057 -0.00237 -0.00133 0.00022 139 5PX -0.00178 0.00954 0.01088 0.00028 -0.00416 140 5PY 0.00665 -0.00479 -0.00395 0.00062 0.00346 141 5PZ -0.00179 -0.00445 -0.00621 0.00120 0.00096 142 6PX -0.00421 0.01142 0.03214 0.00157 0.00332 143 6PY -0.00400 -0.03230 -0.03300 0.00386 -0.00523 144 6PZ 0.00421 0.00605 -0.00724 0.00459 -0.00030 145 7D 0 -0.00020 -0.00518 0.01170 -0.00292 0.00995 146 7D+1 0.00009 -0.00018 0.00487 0.00347 -0.00073 147 7D-1 -0.00016 -0.00007 -0.00525 -0.00438 0.00519 148 7D+2 -0.00035 -0.00380 0.00112 0.00493 0.01209 149 7D-2 -0.00022 -0.00807 0.02167 -0.00147 0.01205 150 8D 0 0.00140 -0.00067 0.00379 -0.00114 0.00428 151 8D+1 -0.00070 -0.00050 0.00171 0.00098 -0.00010 152 8D-1 0.00105 0.00065 -0.00042 -0.00116 0.00235 153 8D+2 0.00243 0.00040 0.00132 0.00138 0.00514 154 8D-2 0.00155 -0.00148 0.00617 -0.00022 0.00515 155 8 C 1S -0.11124 -0.17744 0.02793 -0.00189 0.00741 156 2S 0.23504 0.39944 -0.02375 0.00266 -0.01501 157 3S 0.04680 0.33814 -0.11593 0.00674 -0.01862 158 4PX -0.02461 0.02010 -0.07691 0.23188 0.32659 159 4PY -0.20066 0.06965 -0.38086 0.15119 -0.17064 160 4PZ 0.09726 -0.04322 0.23038 0.31979 -0.15695 161 5PX 0.00172 0.01065 -0.00117 0.05403 0.08112 162 5PY 0.03910 0.07704 0.00235 0.03185 -0.03125 163 5PZ -0.01678 -0.03916 0.00576 0.07748 -0.04346 164 9 O 1S -0.21339 0.11151 0.05947 -0.00259 0.00362 165 2S 0.46917 -0.25439 -0.12057 0.00524 -0.00682 166 3S 0.33906 -0.30753 -0.24554 0.01101 -0.01737 167 4PX 0.02400 0.03972 0.02775 0.31193 0.49518 168 4PY 0.18931 0.27140 0.46202 0.16203 -0.15354 169 4PZ -0.09284 -0.13747 -0.17168 0.46075 -0.27991 170 5PX -0.00006 0.01043 0.00338 0.11018 0.19249 171 5PY -0.00736 0.07176 0.11442 0.05922 -0.06480 172 5PZ 0.00297 -0.03598 -0.03697 0.16132 -0.10679 36 37 38 39 40 O O O O O EIGENVALUES -- -0.36620 -0.34018 -0.33888 -0.32857 -0.32190 1 1 Cu 1S -0.00823 0.00125 -0.00239 -0.00218 0.00140 2 2S 0.11196 -0.05729 0.10563 -0.07612 0.04598 3 3S -0.02846 -0.02779 0.07173 -0.11851 0.07369 4 4PX 0.00860 -0.00530 0.00538 -0.00068 0.01043 5 4PY 0.01714 -0.00915 0.01956 -0.00731 0.00706 6 4PZ 0.01707 -0.00818 0.01431 -0.01012 -0.00280 7 5PX -0.00933 -0.00256 -0.02380 0.00810 -0.02088 8 5PY -0.01204 0.02360 -0.04462 0.03137 -0.03188 9 5PZ -0.00526 0.02383 -0.04228 0.03656 0.00378 10 6PX -0.01640 0.00587 0.01673 0.00407 0.01469 11 6PY 0.01744 -0.02635 0.03974 0.01444 -0.00719 12 6PZ -0.00642 -0.00601 0.03112 0.00531 -0.02091 13 7D 0 0.02235 0.00545 0.00139 -0.04386 -0.10141 14 7D+1 0.04168 -0.03423 0.06071 0.00798 0.11978 15 7D-1 0.10435 -0.09196 0.17371 -0.05329 -0.08815 16 7D+2 -0.03858 0.03227 -0.11145 0.01886 -0.01742 17 7D-2 0.05680 -0.04486 0.05769 0.02790 0.12098 18 8D 0 0.00654 0.00228 0.00107 -0.01667 -0.03435 19 8D+1 0.01398 -0.01055 0.02498 0.00349 0.04221 20 8D-1 0.03579 -0.03588 0.06479 -0.01838 -0.03168 21 8D+2 -0.01539 0.01152 -0.04110 0.00585 -0.00745 22 8D-2 0.01996 -0.01578 0.02299 0.00932 0.04273 23 2 Cu 1S -0.01132 -0.00014 0.00005 0.00029 -0.00415 24 2S 0.26176 0.00901 0.00010 -0.11575 -0.04370 25 3S 0.13108 0.05095 0.00081 0.01320 -0.24778 26 4PX 0.02345 -0.01856 -0.01421 0.00206 0.00347 27 4PY 0.03140 0.01802 -0.00927 -0.00655 -0.00833 28 4PZ -0.02905 0.00433 -0.02152 0.00166 0.00192 29 5PX -0.05456 -0.00238 0.00618 0.00728 0.00805 30 5PY -0.07870 -0.01222 0.00392 0.02278 0.04448 31 5PZ 0.07007 0.00680 0.01002 -0.01529 -0.02965 32 6PX 0.06044 -0.07107 -0.04113 0.03227 0.00511 33 6PY 0.00050 0.05287 -0.02766 -0.01320 0.01216 34 6PZ -0.04273 0.02456 -0.06311 -0.01645 -0.00737 35 7D 0 -0.00017 -0.15708 0.37846 0.03040 -0.08503 36 7D+1 -0.09280 0.10375 -0.08539 -0.18805 -0.24205 37 7D-1 -0.10356 -0.13761 -0.04811 -0.22026 0.05809 38 7D+2 -0.01609 -0.32577 -0.09167 -0.02851 0.11640 39 7D-2 0.07605 -0.16981 -0.18861 0.21619 -0.13189 40 8D 0 -0.00034 -0.05373 0.12792 0.01057 -0.03008 41 8D+1 -0.03462 0.03455 -0.02919 -0.06458 -0.08235 42 8D-1 -0.03937 -0.04691 -0.01585 -0.07484 0.01830 43 8D+2 -0.00686 -0.11061 -0.03136 -0.00902 0.03762 44 8D-2 0.02832 -0.05805 -0.06346 0.07365 -0.04579 45 3 Cu 1S -0.00826 0.00132 0.00232 -0.00231 0.00098 46 2S 0.11204 -0.06140 -0.10355 -0.07583 0.04114 47 3S 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Cu 1S -0.00464 -0.00056 0.00026 0.00077 0.00008 68 2S 0.13854 0.05090 0.08744 -0.00957 0.01739 69 3S 0.05304 0.11814 0.17250 0.12321 -0.07158 70 4PX 0.00983 -0.00498 0.00639 0.01284 0.00222 71 4PY -0.03023 0.00792 -0.01904 0.00705 0.00209 72 4PZ 0.02670 0.02058 0.00570 -0.00018 -0.00237 73 5PX -0.02895 -0.02214 -0.03817 -0.02323 0.00005 74 5PY 0.00406 -0.00238 0.03218 0.01366 -0.01980 75 5PZ -0.04030 -0.04908 -0.06677 -0.02654 0.00660 76 6PX 0.01882 -0.01618 -0.02356 0.02268 -0.01611 77 6PY 0.03081 0.01671 -0.02578 0.00683 0.00022 78 6PZ 0.03775 0.01138 -0.01167 -0.00174 0.01403 79 7D 0 0.13267 0.38888 -0.11202 -0.02395 0.04087 80 7D+1 0.08627 -0.00351 0.01023 0.36198 -0.04453 81 7D-1 -0.14854 0.07238 -0.12376 0.07076 0.43308 82 7D+2 0.01991 0.07117 -0.16760 0.26443 0.01736 83 7D-2 -0.20286 0.08585 -0.17000 -0.01901 -0.20228 84 8D 0 0.04192 0.13017 -0.03693 -0.00588 0.01601 85 8D+1 0.03041 0.00108 0.00711 0.12083 -0.01528 86 8D-1 -0.04745 0.02537 -0.04205 0.02146 0.14535 87 8D+2 0.00408 0.02283 -0.05703 0.09141 0.00416 88 8D-2 -0.06367 0.02800 -0.05745 -0.00823 -0.06752 89 5 Cu 1S -0.00942 -0.00384 0.00002 -0.00055 0.00468 90 2S 0.08980 0.09953 -0.00235 -0.09730 0.04085 91 3S -0.06499 0.01026 -0.00152 -0.16680 0.16341 92 4PX 0.01797 0.02191 -0.00137 -0.01437 0.00496 93 4PY -0.01020 -0.00665 -0.00041 0.01027 0.00337 94 4PZ -0.00807 -0.01236 -0.00099 0.00580 -0.00417 95 5PX 0.00250 -0.04225 -0.01024 0.06519 -0.03283 96 5PY 0.00213 0.01791 -0.00727 -0.02107 0.00090 97 5PZ -0.00236 0.02084 -0.01711 -0.03580 0.02162 98 6PX 0.00438 0.05166 0.01735 -0.00090 -0.02259 99 6PY -0.04137 -0.01101 0.01161 -0.00339 0.01385 100 6PZ 0.01460 -0.03034 0.02767 0.00300 0.01211 101 7D 0 -0.02805 -0.03215 0.02016 0.04038 0.00476 102 7D+1 -0.04966 -0.13549 -0.00386 0.02144 -0.06073 103 7D-1 0.03150 0.05292 0.00074 -0.03682 -0.07582 104 7D+2 0.04134 0.11826 -0.01166 -0.00981 0.00388 105 7D-2 -0.06317 -0.08253 -0.00660 0.08773 0.05572 106 8D 0 -0.00979 -0.01316 0.00647 0.01390 0.00229 107 8D+1 -0.01645 -0.05058 0.00007 0.01021 -0.02236 108 8D-1 0.01002 0.02065 -0.00165 -0.01282 -0.02896 109 8D+2 0.01289 0.04414 -0.00233 -0.00561 0.00079 110 8D-2 -0.02144 -0.03313 -0.00277 0.03009 0.02203 111 6 Cu 1S -0.00476 -0.00048 -0.00028 0.00085 0.00022 112 2S 0.14070 0.04657 -0.08973 -0.00579 0.02282 113 3S 0.05439 0.11243 -0.17779 0.13071 -0.05947 114 4PX -0.00740 -0.02222 -0.00372 0.00291 0.00135 115 4PY -0.04092 -0.00147 0.02010 0.00047 0.00122 116 4PZ 0.00152 -0.00437 -0.00329 -0.01426 -0.00193 117 5PX 0.02011 0.03057 -0.02953 0.00940 0.00301 118 5PY 0.03457 0.02814 -0.07427 0.03606 -0.01138 119 5PZ 0.03085 0.02823 -0.02961 0.01876 0.00519 120 6PX -0.03392 -0.02282 -0.00744 0.00927 -0.02003 121 6PY -0.00149 0.01389 0.00502 -0.00004 0.00414 122 6PZ -0.04027 0.00192 -0.03675 -0.02450 0.00557 123 7D 0 -0.19986 -0.05730 0.16189 0.21390 -0.09166 124 7D+1 -0.00780 0.11932 0.00636 0.10394 0.16776 125 7D-1 0.15915 0.08518 0.06641 0.36526 0.09750 126 7D+2 -0.12192 0.23596 0.18734 -0.08894 0.30176 127 7D-2 0.08404 0.30220 0.11050 0.00463 -0.23826 128 8D 0 -0.06287 -0.01927 0.05430 0.07002 -0.03200 129 8D+1 0.00049 0.04221 -0.00057 0.03262 0.05773 130 8D-1 0.05013 0.02937 0.02088 0.12526 0.03169 131 8D+2 -0.04126 0.07838 0.06523 -0.02988 0.10209 132 8D-2 0.02692 0.10031 0.03644 0.00369 -0.07868 133 7 Cu 1S -0.01269 0.00050 0.00006 0.00478 0.00194 134 2S 0.19570 -0.10014 0.00113 -0.00485 0.08996 135 3S -0.02003 -0.21851 0.00581 0.11183 0.10696 136 4PX -0.03511 0.01439 -0.01337 -0.00177 -0.00730 137 4PY 0.00820 -0.00103 -0.00816 0.01073 -0.00160 138 4PZ 0.02052 -0.01010 -0.01930 -0.00349 0.00475 139 5PX 0.04433 -0.08385 0.00234 0.02191 0.04399 140 5PY -0.01289 0.04101 -0.00063 -0.01169 -0.00646 141 5PZ -0.02505 0.03993 0.00063 -0.00814 -0.02647 142 6PX -0.03046 -0.01026 -0.03515 -0.00774 0.01322 143 6PY -0.00131 0.01668 -0.02344 0.02573 -0.00960 144 6PZ 0.02234 -0.00222 -0.05210 -0.00577 -0.01301 145 7D 0 -0.00131 -0.04602 -0.25077 -0.12056 0.09073 146 7D+1 -0.09186 0.04138 0.14516 -0.03326 0.09890 147 7D-1 0.07431 -0.04234 -0.11099 0.05564 0.03752 148 7D+2 0.13012 -0.08788 0.18837 -0.01779 0.04594 149 7D-2 -0.04885 -0.03569 0.06885 -0.22086 0.13106 150 8D 0 0.00096 -0.01412 -0.08664 -0.04176 0.03123 151 8D+1 -0.03202 0.01630 0.04995 -0.01244 0.03439 152 8D-1 0.02808 -0.01708 -0.03809 0.02057 0.01315 153 8D+2 0.04815 -0.03267 0.06485 -0.00405 0.01594 154 8D-2 -0.01637 -0.00790 0.02371 -0.07745 0.04492 155 8 C 1S 0.02155 0.00431 -0.00005 0.00137 0.00490 156 2S -0.03001 -0.00223 -0.00001 -0.00130 -0.00913 157 3S -0.13530 -0.06890 0.00109 -0.03421 -0.03013 158 4PX -0.01162 -0.00142 -0.00251 0.00011 -0.00582 159 4PY -0.07238 -0.01553 -0.00172 -0.01181 -0.01821 160 4PZ 0.03752 0.00671 -0.00406 0.00350 0.00917 161 5PX -0.00596 -0.00970 0.00302 0.01510 0.01448 162 5PY -0.06311 0.01014 0.00133 0.03072 0.00896 163 5PZ 0.03142 0.00256 0.00409 -0.02397 -0.01712 164 9 O 1S 0.00280 0.00009 0.00000 -0.00066 -0.00043 165 2S -0.00160 -0.00156 0.00009 -0.00068 0.00072 166 3S -0.03043 0.01221 -0.00039 0.02371 0.01086 167 4PX 0.00438 -0.00616 -0.04826 0.05533 -0.06862 168 4PY 0.05366 0.02255 -0.02889 0.01036 0.05647 169 4PZ -0.02167 -0.00526 -0.07152 -0.03598 0.03843 170 5PX 0.00163 0.00057 -0.02215 0.02154 -0.03784 171 5PY 0.02240 0.01005 -0.01331 0.00124 0.02349 172 5PZ -0.00951 -0.00437 -0.03245 -0.01191 0.02382 41 42 43 44 45 O O O O O EIGENVALUES -- -0.32043 -0.32021 -0.31478 -0.31385 -0.31112 1 1 Cu 1S 0.00198 0.00334 0.00021 -0.00197 -0.00078 2 2S 0.00294 0.02348 -0.02644 0.00841 -0.03565 3 3S 0.05958 0.16478 -0.07454 -0.03207 -0.08206 4 4PX -0.00372 0.00404 -0.00892 -0.00288 0.00421 5 4PY 0.00759 0.00011 -0.00029 0.00881 -0.00564 6 4PZ -0.00635 0.00381 -0.00055 -0.00662 -0.00148 7 5PX -0.01434 -0.00650 0.02526 0.00892 -0.00407 8 5PY -0.01795 -0.02696 0.00602 -0.01865 0.01678 9 5PZ 0.00317 -0.03873 0.02134 0.01593 0.01154 10 6PX -0.01220 -0.01817 -0.01756 -0.00131 0.02042 11 6PY 0.00542 -0.02243 0.02751 0.01032 0.00971 12 6PZ -0.02100 0.02120 0.00214 0.00020 0.01022 13 7D 0 -0.15598 0.06278 0.06475 -0.17389 0.06365 14 7D+1 -0.13022 0.06757 0.00075 -0.09850 0.03630 15 7D-1 0.01572 -0.03909 0.02542 -0.08100 0.00165 16 7D+2 -0.13066 -0.00763 -0.11821 -0.21382 0.08934 17 7D-2 -0.01267 0.08568 -0.15150 0.04117 0.18984 18 8D 0 -0.05314 0.02331 0.02297 -0.05978 0.02070 19 8D+1 -0.04628 0.02430 0.00135 -0.03544 0.01242 20 8D-1 0.00615 -0.01420 0.00846 -0.02800 0.00076 21 8D+2 -0.04423 -0.00435 -0.03962 -0.07392 0.02722 22 8D-2 -0.00231 0.03011 -0.05146 0.01718 0.06567 23 2 Cu 1S -0.00124 0.00013 0.00409 -0.00028 0.00012 24 2S -0.08215 -0.00533 0.01447 0.00008 0.00022 25 3S -0.02618 0.01484 0.23503 -0.01714 0.00543 26 4PX -0.00729 0.00412 0.00710 0.00300 0.00097 27 4PY 0.00166 0.00406 -0.00162 0.00227 0.00045 28 4PZ 0.00268 0.00775 -0.00370 0.00529 0.00110 29 5PX 0.03560 -0.02485 -0.04403 -0.01709 -0.00051 30 5PY -0.01029 -0.02227 -0.01614 -0.01033 -0.00052 31 5PZ -0.01208 -0.04082 0.03381 -0.03071 0.00135 32 6PX -0.00271 0.01848 0.03541 0.02339 0.00966 33 6PY -0.01710 0.00894 -0.04692 0.02064 0.00260 34 6PZ 0.00204 0.03060 -0.00125 0.03995 0.01161 35 7D 0 0.14214 -0.03614 0.04672 -0.18844 0.04309 36 7D+1 0.25781 -0.16384 -0.12920 0.11543 0.04801 37 7D-1 -0.21626 0.35527 -0.01876 -0.08458 -0.07918 38 7D+2 -0.17064 -0.32764 0.15250 0.13400 0.05834 39 7D-2 0.29103 0.23690 0.10812 0.03541 -0.03772 40 8D 0 0.04793 -0.01138 0.01574 -0.06344 0.01382 41 8D+1 0.08541 -0.05525 -0.04328 0.03860 0.01544 42 8D-1 -0.07275 0.11940 -0.00682 -0.02800 -0.02529 43 8D+2 -0.05625 -0.11003 0.05073 0.04479 0.01872 44 8D-2 0.09834 0.07943 0.03679 0.01212 -0.01182 45 3 Cu 1S 0.00276 -0.00279 0.00048 0.00182 0.00097 46 2S 0.00762 -0.02467 -0.02804 -0.00570 0.03720 47 3S 0.09616 -0.14713 -0.06978 0.03887 0.08875 48 4PX 0.00097 0.00048 -0.00322 -0.00092 -0.00552 49 4PY 0.00883 0.00551 0.00121 -0.01162 0.00554 50 4PZ -0.00072 0.00564 0.00740 -0.00004 0.00039 51 5PX 0.00623 -0.03555 -0.00845 0.00435 0.01856 52 5PY -0.00928 -0.00148 -0.01095 0.02752 -0.01013 53 5PZ 0.02657 -0.02539 -0.02762 0.00389 0.00895 54 6PX 0.00491 0.01660 -0.01873 0.00622 0.00244 55 6PY 0.01238 0.02607 0.02448 -0.01229 0.00734 56 6PZ 0.01666 -0.01723 -0.00023 0.00383 0.02569 57 7D 0 -0.00620 -0.07711 -0.16029 0.03690 -0.16448 58 7D+1 -0.03466 -0.05675 0.09399 0.02728 0.00054 59 7D-1 -0.16860 -0.03763 0.03767 0.25449 -0.01133 60 7D+2 -0.02127 0.04928 0.00547 0.11990 -0.04749 61 7D-2 -0.10910 -0.14754 -0.02446 0.10565 -0.14937 62 8D 0 -0.00117 -0.02561 -0.05456 0.01109 -0.05609 63 8D+1 -0.01198 -0.02152 0.03276 0.01003 -0.00144 64 8D-1 -0.05930 -0.01233 0.01418 0.08996 -0.00102 65 8D+2 -0.00575 0.01860 0.00150 0.04020 -0.01504 66 8D-2 -0.03620 -0.05242 -0.00748 0.03479 -0.05016 67 4 Cu 1S 0.00255 -0.00096 0.00116 0.00282 0.00065 68 2S 0.03941 -0.04446 -0.03916 0.06103 0.00062 69 3S 0.10973 -0.10228 0.02544 0.11940 0.13024 70 4PX 0.00005 0.00351 -0.00630 0.00437 0.00062 71 4PY -0.00641 0.00477 -0.00222 -0.00744 0.00503 72 4PZ 0.00174 -0.00850 -0.00057 -0.00182 0.00510 73 5PX -0.01500 -0.00662 0.01321 -0.03423 -0.01962 74 5PY 0.03182 -0.05050 0.00168 0.01784 -0.01295 75 5PZ -0.02888 0.04029 -0.00239 -0.01510 -0.02812 76 6PX -0.00289 0.00323 -0.01137 -0.00194 -0.02544 77 6PY -0.00746 -0.04909 0.01651 -0.03335 -0.00551 78 6PZ -0.01555 -0.00314 0.02183 -0.03153 -0.00424 79 7D 0 0.00513 -0.10158 0.15146 -0.13883 0.20493 80 7D+1 -0.07917 0.11612 0.18359 -0.15289 -0.15392 81 7D-1 0.02449 0.22014 0.12521 0.21737 -0.12641 82 7D+2 -0.24242 0.06046 -0.33424 -0.02647 0.35393 83 7D-2 -0.16120 -0.16878 0.05502 -0.22980 -0.20891 84 8D 0 0.00063 -0.03291 0.04945 -0.04535 0.06929 85 8D+1 -0.02619 0.03822 0.06024 -0.05013 -0.05038 86 8D-1 0.00839 0.07211 0.04266 0.07086 -0.04156 87 8D+2 -0.08162 0.01953 -0.11249 -0.00720 0.11881 88 8D-2 -0.05463 -0.05740 0.01775 -0.07541 -0.07166 89 5 Cu 1S -0.00041 -0.00039 -0.00053 0.00000 -0.00006 90 2S -0.03587 -0.00605 -0.04380 0.00455 -0.00215 91 3S -0.12402 -0.02490 -0.09907 0.00993 -0.00651 92 4PX -0.00407 0.00488 -0.00511 -0.00283 -0.00439 93 4PY 0.01304 0.00473 0.00111 -0.00225 -0.00231 94 4PZ -0.00436 0.00772 0.00268 -0.00513 -0.00595 95 5PX 0.02690 -0.00107 0.02305 0.00873 0.01115 96 5PY -0.04812 -0.00957 -0.00407 0.00777 0.00542 97 5PZ 0.00354 -0.00915 -0.01281 0.01721 0.01328 98 6PX 0.02131 0.01345 0.01761 -0.01561 -0.00722 99 6PY 0.02109 0.00769 -0.02965 -0.00579 -0.00538 100 6PZ -0.02652 0.00861 -0.00200 -0.02036 -0.01212 101 7D 0 0.08874 -0.04958 -0.00818 0.07285 0.12772 102 7D+1 -0.06551 0.08934 -0.03917 -0.02497 -0.06151 103 7D-1 0.00158 -0.11889 -0.05588 0.01626 0.03990 104 7D+2 0.07728 0.13695 -0.02906 -0.03561 -0.07869 105 7D-2 0.13909 -0.01209 0.02328 -0.03046 -0.03616 106 8D 0 0.02988 -0.01621 -0.00437 0.02575 0.04349 107 8D+1 -0.02324 0.03166 -0.01661 -0.00813 -0.02100 108 8D-1 -0.00021 -0.04279 -0.02220 0.00530 0.01361 109 8D+2 0.02564 0.04836 -0.01142 -0.01192 -0.02691 110 8D-2 0.04787 -0.00565 0.00758 -0.01098 -0.01240 111 6 Cu 1S 0.00226 0.00158 0.00074 -0.00310 -0.00055 112 2S 0.02546 0.05076 -0.04837 -0.05398 -0.00193 113 3S 0.08186 0.13244 0.01059 -0.12436 -0.12784 114 4PX 0.00228 -0.00692 -0.00265 -0.00590 0.00551 115 4PY -0.00373 -0.00832 0.00206 0.00634 -0.00120 116 4PZ 0.00170 0.00496 0.00607 -0.00164 0.00467 117 5PX 0.00183 0.01969 0.00919 0.00728 -0.01814 118 5PY 0.02841 0.06816 -0.00832 -0.03369 -0.01045 119 5PZ 0.00805 -0.02334 -0.01280 -0.02050 -0.02938 120 6PX 0.01754 -0.01451 -0.03463 -0.03211 0.00509 121 6PY -0.00553 0.03747 0.00730 0.00741 -0.00669 122 6PZ 0.01561 -0.01984 -0.00583 -0.02499 -0.02452 123 7D 0 -0.21694 -0.06556 -0.05957 0.13969 0.18348 124 7D+1 0.10163 -0.10296 0.38647 -0.03831 0.31839 125 7D-1 -0.06807 -0.23799 -0.11313 0.01316 -0.30993 126 7D+2 -0.00828 -0.08852 -0.05007 -0.13282 -0.14604 127 7D-2 -0.16779 0.23777 0.09979 0.31516 -0.13651 128 8D 0 -0.07338 -0.01992 -0.02057 0.04574 0.06247 129 8D+1 0.03408 -0.03402 0.12905 -0.01201 0.10551 130 8D-1 -0.02295 -0.07938 -0.03883 0.00365 -0.10571 131 8D+2 -0.00351 -0.02930 -0.01622 -0.04398 -0.04902 132 8D-2 -0.05714 0.07805 0.03137 0.10323 -0.04548 133 7 Cu 1S -0.00037 -0.00038 -0.00302 0.00026 -0.00014 134 2S -0.06093 -0.01468 -0.08916 0.00551 -0.00388 135 3S -0.20841 -0.03943 -0.06685 0.00858 -0.00908 136 4PX 0.01001 -0.00263 0.00221 -0.00182 -0.00320 137 4PY 0.00844 -0.00178 -0.00871 -0.00044 -0.00238 138 4PZ -0.00868 -0.00797 0.00226 -0.00255 -0.00521 139 5PX -0.05377 -0.00187 -0.01872 0.00520 0.01464 140 5PY -0.00866 0.00536 0.03840 -0.00100 0.01078 141 5PZ 0.03586 0.01996 -0.00446 0.00501 0.02562 142 6PX -0.01518 -0.04959 -0.00102 0.01015 0.00073 143 6PY 0.01037 -0.02676 -0.00859 0.00591 0.00008 144 6PZ 0.02137 -0.06411 0.00780 0.01305 0.00356 145 7D 0 0.01451 -0.14051 0.00108 0.20160 -0.06040 146 7D+1 0.20834 0.07361 -0.34491 0.09589 0.08122 147 7D-1 0.18266 -0.00038 -0.12021 -0.23065 -0.10281 148 7D+2 -0.02893 0.06337 0.17055 0.10631 0.11902 149 7D-2 -0.15523 0.03047 0.05149 -0.19660 -0.01032 150 8D 0 0.00656 -0.04885 0.00089 0.06997 -0.01909 151 8D+1 0.07114 0.02644 -0.11729 0.03250 0.02760 152 8D-1 0.06429 -0.00154 -0.03996 -0.07908 -0.03565 153 8D+2 -0.00769 0.02358 0.05887 0.03590 0.04052 154 8D-2 -0.05189 0.01034 0.01763 -0.06781 -0.00462 155 8 C 1S 0.00147 -0.00012 0.00506 -0.00046 0.00017 156 2S -0.00362 0.00003 -0.00849 0.00076 -0.00029 157 3S -0.01659 0.00041 -0.02105 0.00179 0.00021 158 4PX -0.00286 -0.00428 -0.00053 0.00050 -0.02167 159 4PY -0.00035 -0.00116 -0.01936 0.00186 -0.01266 160 4PZ 0.00416 -0.00645 0.00897 -0.00037 -0.03108 161 5PX 0.01957 -0.01903 0.01731 -0.00280 -0.00726 162 5PY -0.00568 -0.01408 -0.00739 0.00046 -0.00444 163 5PZ -0.00459 -0.02810 -0.00840 -0.00077 -0.01039 164 9 O 1S 0.00016 0.00007 -0.00069 0.00005 -0.00003 165 2S -0.00164 -0.00026 0.00197 -0.00020 0.00004 166 3S 0.00116 -0.00120 0.00364 -0.00003 0.00000 167 4PX -0.08918 0.04783 -0.09111 0.00408 0.07627 168 4PY 0.01752 0.03134 0.05365 -0.00680 0.04464 169 4PZ 0.03499 0.08479 0.03659 -0.00880 0.11307 170 5PX -0.04772 0.02495 -0.04945 0.00054 0.03507 171 5PY 0.01651 0.01773 0.02530 -0.00445 0.02059 172 5PZ 0.01606 0.04340 0.02139 -0.00743 0.05193 46 47 48 49 50 O O O O O EIGENVALUES -- -0.30426 -0.30340 -0.30034 -0.29990 -0.29786 1 1 Cu 1S 0.00030 0.00115 0.00026 0.00052 0.00132 2 2S 0.05550 0.06168 -0.06009 -0.04610 -0.01574 3 3S 0.08537 0.11722 -0.09180 -0.03104 0.04659 4 4PX -0.00427 0.00628 -0.00458 -0.00049 0.00257 5 4PY 0.00376 0.00446 -0.00613 -0.00420 -0.00121 6 4PZ 0.00727 0.00477 -0.00325 -0.00364 -0.00368 7 5PX 0.00882 -0.01652 0.01516 0.00827 -0.01180 8 5PY -0.01418 -0.03041 0.02311 -0.00345 -0.00729 9 5PZ -0.02895 -0.01965 0.01677 0.01862 0.00540 10 6PX -0.02443 -0.00963 -0.00622 -0.00529 0.00178 11 6PY -0.00926 -0.00046 -0.00739 0.01357 -0.00584 12 6PZ -0.00561 -0.01950 0.01684 -0.00982 -0.00353 13 7D 0 0.20471 -0.02832 0.05765 0.04610 -0.06963 14 7D+1 -0.10559 0.03076 -0.16273 -0.00987 0.05752 15 7D-1 0.03703 0.06814 0.03947 0.03443 -0.07455 16 7D+2 -0.03691 0.20939 -0.07232 0.09937 -0.00136 17 7D-2 -0.09488 0.11764 -0.00599 0.09550 0.01086 18 8D 0 0.06842 -0.00997 0.01848 0.01410 -0.02355 19 8D+1 -0.03650 0.00828 -0.05587 -0.00460 0.01963 20 8D-1 0.01248 0.02317 0.01415 0.01256 -0.02474 21 8D+2 -0.01289 0.07022 -0.02488 0.03247 -0.00085 22 8D-2 -0.03288 0.03911 -0.00122 0.03270 0.00357 23 2 Cu 1S -0.00162 0.00030 -0.00014 0.00054 -0.00001 24 2S 0.06298 0.00680 0.00594 -0.03208 -0.00370 25 3S -0.14966 -0.01726 -0.01045 0.04772 0.00401 26 4PX 0.00573 0.00527 0.00190 0.00313 0.00499 27 4PY -0.00249 -0.00409 0.00257 -0.00286 0.00271 28 4PZ -0.00267 -0.00121 0.00437 -0.00039 0.00703 29 5PX -0.01047 0.00568 0.00994 -0.01344 -0.01286 30 5PY 0.03827 -0.00894 0.00566 0.00234 -0.00823 31 5PZ -0.00951 -0.00025 0.00874 0.01327 -0.01792 32 6PX 0.03891 0.05507 0.00840 0.07105 0.01426 33 6PY -0.00702 -0.04131 0.03010 -0.05689 0.00229 34 6PZ -0.02391 -0.01191 0.04158 -0.01280 0.01396 35 7D 0 0.23908 0.10652 -0.04117 0.14814 0.02207 36 7D+1 0.35643 0.20978 0.03789 -0.19254 0.03395 37 7D-1 0.31066 0.09609 0.00273 -0.15495 -0.12250 38 7D+2 0.17965 0.02471 -0.00817 0.13704 0.08498 39 7D-2 0.12858 0.09649 -0.08226 0.35708 -0.02317 40 8D 0 0.07806 0.03447 -0.01313 0.04862 0.00706 41 8D+1 0.11722 0.06798 0.01174 -0.06182 0.01047 42 8D-1 0.10166 0.03096 0.00143 -0.04987 -0.03865 43 8D+2 0.05814 0.00782 -0.00331 0.04460 0.02676 44 8D-2 0.04179 0.03130 -0.02669 0.11634 -0.00706 45 3 Cu 1S 0.00020 0.00121 -0.00057 0.00054 -0.00130 46 2S 0.05524 0.06956 0.06451 -0.02496 0.01112 47 3S 0.08058 0.13361 0.08058 0.00755 -0.05118 48 4PX -0.00939 -0.00311 -0.00389 0.00359 -0.00383 49 4PY 0.00061 -0.00132 0.00205 -0.00070 -0.00014 50 4PZ 0.00002 -0.00965 -0.00724 0.00055 0.00068 51 5PX 0.03336 0.02146 0.01582 -0.00609 0.00517 52 5PY 0.00075 -0.00760 0.00303 -0.01535 0.00231 53 5PZ 0.00498 0.03903 0.02497 0.00288 -0.01340 54 6PX -0.00386 0.01584 0.01063 0.00775 -0.00451 55 6PY 0.00418 0.01371 0.00305 0.01947 0.00588 56 6PZ 0.02595 0.01047 -0.00591 -0.00352 -0.00434 57 7D 0 -0.18955 0.20202 0.03190 0.11055 -0.01039 58 7D+1 0.03699 -0.05450 0.03683 -0.01435 0.01938 59 7D-1 0.00787 0.12036 0.06877 0.06484 0.01617 60 7D+2 0.14160 0.08062 -0.14500 0.02608 0.10384 61 7D-2 0.07990 0.03873 -0.03030 0.06777 0.00365 62 8D 0 -0.06478 0.06707 0.01018 0.03747 -0.00356 63 8D+1 0.01194 -0.01939 0.01276 -0.00483 0.00599 64 8D-1 0.00209 0.03969 0.02524 0.02062 0.00551 65 8D+2 0.04782 0.02785 -0.04988 0.00899 0.03514 66 8D-2 0.02599 0.01240 -0.00874 0.02178 0.00134 67 4 Cu 1S -0.00060 0.00006 0.00034 -0.00062 -0.00064 68 2S 0.04620 -0.02926 -0.03302 -0.00538 -0.03571 69 3S 0.02816 -0.01308 0.02885 -0.03400 -0.10103 70 4PX -0.00302 -0.00076 0.00084 0.00155 -0.00102 71 4PY -0.00890 -0.00462 0.00330 0.01191 0.00114 72 4PZ 0.00584 -0.00319 -0.00146 0.00243 -0.00517 73 5PX 0.00802 0.01045 -0.00771 -0.00227 0.02332 74 5PY 0.02284 -0.00625 -0.00545 -0.03909 -0.00722 75 5PZ -0.02394 -0.00733 0.01098 -0.00349 0.03841 76 6PX -0.00622 0.00178 0.02120 -0.01192 -0.00986 77 6PY 0.00866 0.00816 -0.02643 0.01684 -0.03902 78 6PZ 0.00328 -0.00144 -0.03350 0.02395 0.02178 79 7D 0 0.06627 0.09773 -0.15360 0.10331 0.37425 80 7D+1 0.01664 0.28391 0.38109 -0.24203 0.18995 81 7D-1 0.22688 -0.01050 -0.24591 -0.08788 0.04289 82 7D+2 0.17659 -0.05296 0.07180 0.14791 -0.24167 83 7D-2 -0.02839 0.15567 -0.14572 0.13341 -0.26873 84 8D 0 0.02039 0.03123 -0.04906 0.03369 0.12064 85 8D+1 0.00497 0.08912 0.12071 -0.07749 0.06039 86 8D-1 0.07271 -0.00297 -0.07897 -0.02794 0.01389 87 8D+2 0.05670 -0.01780 0.02355 0.04761 -0.07544 88 8D-2 -0.00786 0.05096 -0.04780 0.04139 -0.08786 89 5 Cu 1S -0.00071 0.00064 -0.00025 0.00121 0.00010 90 2S 0.03890 -0.06135 0.00449 0.00358 -0.00204 91 3S 0.04483 -0.11174 0.00659 0.01442 -0.00136 92 4PX 0.00398 -0.00715 0.00449 0.00017 0.00262 93 4PY 0.00258 0.00136 0.00098 0.00714 0.00223 94 4PZ -0.00364 0.00503 0.00569 -0.00188 0.00422 95 5PX -0.01322 0.03331 -0.01170 -0.00834 -0.00720 96 5PY 0.00569 -0.00465 -0.00555 -0.00248 -0.00489 97 5PZ 0.00565 -0.02276 -0.01423 0.00358 -0.01130 98 6PX -0.01206 -0.00234 -0.00178 -0.01550 0.00343 99 6PY 0.00302 -0.02202 0.00235 -0.01812 0.00172 100 6PZ 0.00737 0.00850 -0.01055 0.01524 0.00704 101 7D 0 0.07123 -0.01412 -0.20630 0.10505 -0.03733 102 7D+1 -0.01206 0.01908 0.08471 -0.02858 0.01742 103 7D-1 -0.01168 -0.00002 -0.03838 -0.02458 -0.01102 104 7D+2 0.05587 0.00060 0.07930 0.14300 0.03397 105 7D-2 0.11802 0.00493 0.02233 0.24120 0.03139 106 8D 0 0.02417 -0.00513 -0.06936 0.03507 -0.01436 107 8D+1 -0.00261 0.00615 0.02864 -0.00833 0.00659 108 8D-1 -0.00392 0.00050 -0.01367 -0.00743 -0.00383 109 8D+2 0.01805 0.00057 0.02724 0.04761 0.01224 110 8D-2 0.04010 0.00069 0.00763 0.07989 0.01118 111 6 Cu 1S -0.00054 -0.00005 -0.00009 -0.00079 0.00056 112 2S 0.04822 -0.02656 0.03877 0.00254 0.03398 113 3S 0.03538 -0.01847 -0.01001 -0.05201 0.09538 114 4PX -0.00318 0.00374 0.00077 -0.00505 -0.00369 115 4PY -0.00870 -0.00180 -0.00557 0.00619 -0.00282 116 4PZ 0.00523 0.00393 0.00417 -0.00632 -0.00260 117 5PX 0.01603 0.01361 0.00370 0.01609 0.02084 118 5PY 0.02793 -0.00645 0.01890 -0.02739 0.02935 119 5PZ -0.00999 -0.00364 -0.01317 0.01588 0.02609 120 6PX -0.00803 -0.00861 -0.03098 -0.04573 0.00453 121 6PY 0.01000 0.00783 0.00853 0.00300 0.03832 122 6PZ -0.00128 -0.00374 -0.00141 0.00029 -0.02369 123 7D 0 0.08445 0.10810 -0.06228 -0.07202 0.39102 124 7D+1 0.02076 0.23410 0.02964 -0.17730 -0.38949 125 7D-1 0.17906 0.02162 -0.21858 -0.13503 -0.15718 126 7D+2 0.21552 -0.05422 0.35836 0.31740 0.05013 127 7D-2 -0.05768 0.18022 -0.07552 0.18479 -0.08032 128 8D 0 0.02826 0.03472 -0.01841 -0.02393 0.12627 129 8D+1 0.00611 0.07470 0.01071 -0.05644 -0.12355 130 8D-1 0.05663 0.00509 -0.07042 -0.04198 -0.05248 131 8D+2 0.06920 -0.01624 0.11401 0.10187 0.01523 132 8D-2 -0.01856 0.05792 -0.02379 0.05909 -0.02574 133 7 Cu 1S -0.00275 -0.00101 -0.00020 0.00136 0.00011 134 2S 0.01419 0.04238 -0.00239 -0.00248 0.00173 135 3S -0.07695 -0.09217 -0.00186 0.04103 0.00646 136 4PX -0.00144 -0.00063 0.00566 0.00119 0.00107 137 4PY 0.00326 -0.00791 0.00391 0.00201 0.00070 138 4PZ -0.00002 0.00429 0.00801 0.00047 0.00178 139 5PX -0.01172 -0.00959 0.00018 -0.00125 -0.00247 140 5PY -0.00854 0.01739 0.00016 -0.01588 -0.00235 141 5PZ 0.00986 0.00076 -0.00199 0.00798 -0.00488 142 6PX 0.00354 -0.01224 0.01907 0.00990 -0.00722 143 6PY 0.00835 -0.01524 0.01239 0.00492 -0.00457 144 6PZ -0.00540 0.01659 0.02817 -0.00164 -0.01128 145 7D 0 -0.10317 0.28091 0.24529 0.12163 0.00759 146 7D+1 -0.05361 0.33122 0.02254 -0.11434 -0.08788 147 7D-1 -0.06970 0.12215 -0.19438 -0.01894 0.14051 148 7D+2 -0.11516 0.08090 0.00349 0.19511 -0.10362 149 7D-2 -0.10057 0.27224 -0.24001 0.06192 0.07671 150 8D 0 -0.03415 0.09291 0.08029 0.03969 0.00140 151 8D+1 -0.01808 0.10932 0.00748 -0.03674 -0.02883 152 8D-1 -0.02394 0.04114 -0.06422 -0.00560 0.04672 153 8D+2 -0.03864 0.02746 0.00139 0.06388 -0.03417 154 8D-2 -0.03254 0.08961 -0.07864 0.01943 0.02584 155 8 C 1S 0.01204 0.00531 0.00160 -0.00976 -0.00087 156 2S -0.02429 -0.00733 -0.00355 0.02013 0.00165 157 3S -0.05413 -0.02961 -0.00483 0.03308 0.00467 158 4PX -0.00555 -0.00075 -0.00752 0.00199 -0.02228 159 4PY -0.04051 -0.01939 -0.00945 0.03301 -0.01016 160 4PZ 0.01779 0.00812 -0.00846 -0.01253 -0.03423 161 5PX -0.00758 -0.00057 -0.00438 -0.00974 -0.00764 162 5PY 0.01096 -0.00009 -0.00392 0.00130 -0.00437 163 5PZ 0.00013 0.00070 -0.01006 0.00551 -0.00941 164 9 O 1S -0.00105 -0.00089 -0.00010 0.00084 0.00009 165 2S 0.00370 0.00262 0.00033 -0.00251 -0.00024 166 3S 0.00828 0.00619 0.00032 -0.00420 -0.00100 167 4PX 0.01338 0.00321 0.00982 0.03410 0.06356 168 4PY 0.03859 0.02407 0.01645 -0.04317 0.03057 169 4PZ -0.01941 -0.01271 0.02773 -0.01310 0.08808 170 5PX 0.00832 0.00080 0.00572 0.01874 0.03302 171 5PY 0.01081 0.00911 0.00856 -0.01921 0.01634 172 5PZ -0.00702 -0.00462 0.01569 -0.00843 0.04561 51 52 53 54 55 O O O O O EIGENVALUES -- -0.29639 -0.28813 -0.28579 -0.28310 -0.28200 1 1 Cu 1S 0.00020 0.00108 0.00028 0.00042 0.00164 2 2S 0.00508 -0.01514 0.00673 -0.01327 -0.05655 3 3S 0.03842 0.03489 0.02330 -0.00555 0.01310 4 4PX -0.00218 -0.00297 0.00384 -0.00361 -0.00123 5 4PY 0.00005 0.00099 -0.00262 -0.00174 -0.00509 6 4PZ 0.00139 -0.00289 0.00328 0.00118 -0.00227 7 5PX -0.01143 -0.00762 -0.00322 0.01920 0.00302 8 5PY -0.01237 -0.00568 -0.00045 -0.00014 -0.01139 9 5PZ -0.00045 -0.00117 -0.00498 0.00058 0.01018 10 6PX 0.02521 -0.01234 0.00168 -0.01355 0.00278 11 6PY 0.00580 0.00526 -0.01516 -0.00156 -0.00595 12 6PZ -0.02431 -0.00810 0.00367 0.00754 -0.00094 13 7D 0 0.25914 -0.09268 -0.01411 0.10341 0.31699 14 7D+1 -0.16823 -0.23401 -0.11834 0.00443 -0.08335 15 7D-1 -0.02793 0.07867 0.04959 -0.08215 -0.14876 16 7D+2 -0.12166 -0.07590 0.14081 -0.09875 -0.04549 17 7D-2 -0.08854 0.06816 0.06171 0.31251 0.35507 18 8D 0 0.08569 -0.03114 -0.00374 0.03555 0.10568 19 8D+1 -0.05599 -0.07812 -0.04007 0.00080 -0.02810 20 8D-1 -0.01100 0.02668 0.01592 -0.02744 -0.04959 21 8D+2 -0.04119 -0.02582 0.04858 -0.03312 -0.01413 22 8D-2 -0.02833 0.02365 0.02067 0.10363 0.11837 23 2 Cu 1S 0.00004 0.00081 -0.00003 0.00063 0.00526 24 2S -0.00082 0.01026 0.00026 -0.00510 -0.03432 25 3S 0.00159 0.07991 -0.00038 0.01934 0.17249 26 4PX -0.00458 -0.01331 -0.00398 -0.00413 0.00583 27 4PY -0.00296 0.01527 -0.00248 -0.00369 -0.00922 28 4PZ -0.00677 0.00273 -0.00594 -0.00634 0.00182 29 5PX 0.01913 0.04016 0.02334 0.02466 -0.05519 30 5PY 0.01108 -0.06563 0.01465 0.01854 0.01759 31 5PZ 0.02805 -0.00010 0.03439 0.04457 0.01836 32 6PX -0.05805 0.01763 0.01246 0.02328 -0.01558 33 6PY -0.03869 -0.02467 0.00785 0.01026 -0.02317 34 6PZ -0.08834 -0.00015 0.01847 0.03583 0.01207 35 7D 0 0.25234 -0.03460 -0.24159 -0.29665 0.00680 36 7D+1 -0.19458 -0.02875 -0.02156 0.01832 0.09958 37 7D-1 0.18424 0.13209 0.15251 0.14436 0.01518 38 7D+2 -0.24766 0.10711 -0.03775 0.00304 -0.07264 39 7D-2 -0.02939 -0.14253 0.17812 0.18054 -0.10659 40 8D 0 0.08095 -0.00969 -0.07790 -0.09504 0.00252 41 8D+1 -0.06316 -0.00834 -0.00678 0.00548 0.03208 42 8D-1 0.06032 0.04125 0.04890 0.04691 0.00547 43 8D+2 -0.08045 0.03386 -0.01196 0.00067 -0.02253 44 8D-2 -0.00890 -0.04280 0.05728 0.05811 -0.03398 45 3 Cu 1S -0.00012 0.00108 -0.00030 0.00000 0.00160 46 2S -0.00444 -0.01543 -0.00552 -0.00162 -0.05919 47 3S -0.03343 0.03466 -0.02205 0.00747 0.00273 48 4PX 0.00234 0.00072 0.00009 0.00278 0.00249 49 4PY -0.00012 0.00333 0.00521 0.00000 -0.00252 50 4PZ -0.00175 0.00262 0.00240 -0.00248 0.00512 51 5PX 0.00080 -0.00036 -0.00290 -0.00805 -0.00335 52 5PY 0.00408 -0.00145 -0.00324 0.00293 -0.01610 53 5PZ -0.01453 0.00966 -0.00365 0.01513 -0.00405 54 6PX -0.02802 0.00003 -0.00264 0.01261 -0.00020 55 6PY -0.00707 0.01298 0.01450 -0.00065 -0.00543 56 6PZ 0.01876 0.00892 -0.00537 -0.01014 0.00294 57 7D 0 0.29188 -0.00266 -0.07544 -0.11235 0.07534 58 7D+1 -0.03685 -0.08044 0.11802 -0.06125 0.04408 59 7D-1 0.08310 -0.20898 -0.01166 0.15296 -0.22131 60 7D+2 -0.11808 0.13018 -0.14186 0.03467 0.10709 61 7D-2 -0.13063 -0.09314 -0.00709 -0.13052 0.49140 62 8D 0 0.09668 -0.00020 -0.02516 -0.03625 0.02508 63 8D+1 -0.01174 -0.02641 0.04062 -0.02064 0.01399 64 8D-1 0.02892 -0.07061 -0.00479 0.05119 -0.07342 65 8D+2 -0.03783 0.04366 -0.04810 0.01107 0.03622 66 8D-2 -0.04444 -0.03108 -0.00353 -0.04396 0.16413 67 4 Cu 1S 0.00058 0.00063 -0.00064 0.00027 -0.00074 68 2S 0.00813 -0.00686 -0.01575 -0.02065 -0.03112 69 3S 0.04076 0.01346 -0.04992 -0.04843 -0.09959 70 4PX 0.00234 -0.00230 0.00142 0.01043 0.00508 71 4PY 0.00043 -0.00855 0.01358 0.00739 0.02483 72 4PZ -0.00048 0.00208 0.00518 -0.00643 -0.00092 73 5PX -0.02395 -0.01274 0.00273 -0.05989 -0.01339 74 5PY -0.02295 0.02792 -0.07733 -0.03674 -0.08208 75 5PZ -0.00085 -0.00441 -0.01864 0.03997 0.01001 76 6PX -0.02847 0.00659 0.00458 -0.01059 -0.00444 77 6PY 0.00658 0.00589 -0.02016 0.01405 -0.00415 78 6PZ 0.00098 -0.00450 -0.01344 0.01724 0.01658 79 7D 0 0.20148 0.01436 -0.15762 0.19009 -0.01177 80 7D+1 -0.18153 -0.03142 -0.21241 -0.03691 0.05644 81 7D-1 -0.00104 0.08170 -0.25051 -0.15436 -0.05210 82 7D+2 -0.07459 0.05595 -0.16010 -0.21711 -0.02448 83 7D-2 0.00710 0.15261 -0.25600 0.15897 -0.16917 84 8D 0 0.06352 0.00298 -0.05099 0.05819 -0.00123 85 8D+1 -0.05785 -0.00873 -0.06816 -0.01172 0.01714 86 8D-1 0.00025 0.02445 -0.07981 -0.04902 -0.01606 87 8D+2 -0.02250 0.01689 -0.05248 -0.06891 -0.00796 88 8D-2 0.00207 0.04834 -0.07973 0.04997 -0.05662 89 5 Cu 1S 0.00003 -0.00218 0.00000 0.00036 0.00279 90 2S -0.00123 0.03902 0.00019 -0.00419 -0.03289 91 3S -0.00189 -0.06178 -0.00063 0.00548 0.03521 92 4PX 0.00022 0.00425 -0.00073 0.00166 -0.00279 93 4PY 0.00027 -0.00680 -0.00044 0.00163 0.00368 94 4PZ 0.00061 0.00008 -0.00109 0.00299 -0.00016 95 5PX -0.00498 0.00417 0.00098 0.00102 -0.01051 96 5PY -0.00333 -0.00613 0.00057 0.00178 0.00225 97 5PZ -0.00860 -0.00052 0.00114 0.00427 0.00592 98 6PX 0.01791 0.00604 -0.00290 0.00011 -0.00241 99 6PY 0.01056 -0.01692 -0.00181 -0.00107 -0.01045 100 6PZ 0.02723 0.00269 -0.00464 0.00271 0.00679 101 7D 0 0.10104 -0.09525 0.03641 -0.14767 0.00501 102 7D+1 -0.00005 0.03714 0.01428 -0.00472 -0.05961 103 7D-1 -0.04876 0.03799 -0.03920 0.04412 -0.09453 104 7D+2 0.00405 -0.06798 0.02153 -0.00631 -0.03363 105 7D-2 -0.06410 -0.16915 -0.03179 0.09648 0.02531 106 8D 0 0.03380 -0.03183 0.01253 -0.04974 0.00144 107 8D+1 0.00119 0.01306 0.00482 -0.00234 -0.01951 108 8D-1 -0.01823 0.01275 -0.01340 0.01624 -0.03095 109 8D+2 0.00297 -0.02314 0.00732 -0.00322 -0.01097 110 8D-2 -0.02232 -0.05653 -0.01091 0.03288 0.00744 111 6 Cu 1S -0.00063 0.00065 0.00065 -0.00048 -0.00066 112 2S -0.01018 -0.00607 0.01666 0.01092 -0.03580 113 3S -0.04636 0.01553 0.05322 0.01645 -0.10606 114 4PX -0.00117 0.00003 0.00854 -0.00830 -0.00387 115 4PY 0.00064 -0.00682 -0.00780 -0.00015 0.01820 116 4PZ 0.00173 0.00583 0.00956 0.00619 -0.01842 117 5PX 0.00244 -0.01056 -0.04407 0.04766 0.00239 118 5PY 0.00626 0.02844 0.05330 0.00825 -0.06598 119 5PZ -0.03047 -0.00320 -0.04268 -0.04390 0.06168 120 6PX 0.01414 0.00395 -0.02013 0.01817 -0.01810 121 6PY -0.01497 0.00549 0.01103 -0.00883 -0.00834 122 6PZ -0.02082 -0.00788 -0.00958 0.00258 0.00106 123 7D 0 0.16871 0.13815 0.29548 0.03592 -0.12888 124 7D+1 0.01079 -0.00459 0.23788 -0.07067 0.01785 125 7D-1 0.10503 -0.03402 0.15570 0.23624 0.02595 126 7D+2 -0.15237 0.11450 0.20020 0.02555 -0.10550 127 7D-2 -0.11420 0.04315 0.15356 -0.25700 0.00717 128 8D 0 0.05305 0.04409 0.09313 0.00999 -0.04416 129 8D+1 0.00400 -0.00136 0.07548 -0.02188 0.00598 130 8D-1 0.03261 -0.01123 0.05179 0.07570 0.00953 131 8D+2 -0.04908 0.03386 0.06407 0.00924 -0.03256 132 8D-2 -0.03568 0.01320 0.04898 -0.07990 0.00206 133 7 Cu 1S 0.00005 0.00049 -0.00007 0.00020 0.00085 134 2S 0.00080 -0.05291 0.00021 -0.00570 -0.05905 135 3S 0.00048 -0.13851 -0.00309 0.00002 -0.06140 136 4PX 0.00489 0.00703 -0.00430 0.00279 0.00309 137 4PY 0.00293 0.00236 -0.00266 0.00210 0.00478 138 4PZ 0.00731 -0.00582 -0.00640 0.00345 -0.00529 139 5PX -0.02546 -0.04780 0.02487 -0.01276 -0.00548 140 5PY -0.01589 -0.00328 0.01585 -0.01234 -0.03490 141 5PZ -0.03764 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161 5PX -0.00821 0.00284 -0.00153 -0.00286 0.01244 162 5PY -0.00480 -0.01120 -0.00088 -0.00326 0.00112 163 5PZ -0.01101 0.00261 -0.00210 -0.00809 -0.00798 164 9 O 1S 0.00001 -0.00122 -0.00004 0.00032 0.00230 165 2S -0.00002 0.00414 0.00016 -0.00103 -0.00800 166 3S -0.00014 0.00306 0.00002 -0.00077 -0.00371 167 4PX -0.00051 0.01626 -0.03378 -0.04445 -0.02938 168 4PY -0.00190 0.01832 -0.01959 -0.02735 -0.03639 169 4PZ -0.00244 -0.01808 -0.05001 -0.05060 0.04428 170 5PX 0.00089 0.00538 -0.01518 -0.02033 -0.01795 171 5PY -0.00028 0.00807 -0.00891 -0.01103 -0.00925 172 5PZ 0.00024 -0.00677 -0.02243 -0.02199 0.02025 56 57 58 59 60 O O O O O EIGENVALUES -- -0.27964 -0.27656 -0.27610 -0.27543 -0.27519 1 1 Cu 1S 0.00079 -0.00036 0.00044 0.00038 0.00053 2 2S -0.00629 -0.01049 -0.08956 -0.00030 -0.01498 3 3S 0.06496 -0.07243 -0.10854 0.04654 0.00867 4 4PX 0.00261 -0.00039 -0.00247 -0.00018 -0.00009 5 4PY 0.00021 -0.00204 -0.00921 0.00018 0.00195 6 4PZ -0.00010 -0.00264 -0.00902 0.00195 -0.00199 7 5PX -0.00630 0.02486 0.01035 0.01567 0.01058 8 5PY -0.02058 0.01153 0.02941 -0.01046 -0.02740 9 5PZ -0.01583 0.02165 0.04124 -0.03099 0.01589 10 6PX -0.00187 0.01043 0.00391 0.00435 0.00927 11 6PY -0.00917 0.00297 0.02977 0.00088 -0.01214 12 6PZ -0.01392 0.01201 0.01254 -0.01703 0.00096 13 7D 0 -0.04726 -0.19235 0.06972 -0.17452 0.15516 14 7D+1 -0.19248 -0.31478 0.11995 0.10490 0.21148 15 7D-1 -0.10600 0.34882 0.52260 -0.33986 -0.00387 16 7D+2 0.24435 0.16782 -0.04656 -0.03465 0.34922 17 7D-2 -0.01888 0.30851 0.03874 0.23578 -0.17196 18 8D 0 -0.01570 -0.06468 0.02340 -0.05820 0.05137 19 8D+1 -0.06272 -0.10392 0.04019 0.03451 0.06825 20 8D-1 -0.03504 0.11447 0.17151 -0.11094 -0.00131 21 8D+2 0.08166 0.05470 -0.01471 -0.01067 0.11578 22 8D-2 -0.00611 0.10125 0.01318 0.07753 -0.05537 23 2 Cu 1S 0.00033 0.00044 0.00200 0.00010 0.00119 24 2S -0.00133 -0.01331 -0.06802 -0.01068 -0.01673 25 3S -0.03989 0.02074 0.08948 0.00969 0.02784 26 4PX -0.01451 0.00244 -0.00487 0.00768 0.00783 27 4PY 0.00860 0.00217 0.00388 0.00704 -0.00630 28 4PZ 0.00696 0.00365 -0.00256 0.01266 -0.00105 29 5PX 0.07582 -0.00722 0.01169 -0.04635 -0.03789 30 5PY -0.04605 -0.00852 -0.02754 -0.03857 0.01948 31 5PZ -0.03605 -0.00554 0.02411 -0.07085 0.00853 32 6PX 0.05341 0.02964 0.03336 -0.01407 0.01031 33 6PY -0.03933 0.00019 -0.05154 -0.01411 -0.01777 34 6PZ -0.02049 0.02857 -0.00807 -0.02330 -0.00213 35 7D 0 0.06885 0.12820 -0.12230 0.28126 -0.04259 36 7D+1 -0.21398 -0.04616 -0.01329 -0.06568 0.09254 37 7D-1 0.12864 -0.00293 0.05256 -0.02694 -0.01851 38 7D+2 0.31443 -0.05998 0.04934 -0.04863 -0.13916 39 7D-2 -0.00396 -0.08993 -0.06109 -0.15372 -0.10119 40 8D 0 0.02263 0.04096 -0.03819 0.08859 -0.01333 41 8D+1 -0.06869 -0.01390 -0.00603 -0.02176 0.02928 42 8D-1 0.04246 -0.00261 0.01674 -0.00735 -0.00610 43 8D+2 0.10237 -0.01743 0.01708 -0.01597 -0.04429 44 8D-2 -0.00114 -0.02910 -0.01841 -0.04786 -0.03140 45 3 Cu 1S 0.00081 0.00049 0.00034 -0.00044 0.00046 46 2S -0.00794 -0.02583 -0.07969 -0.02325 -0.01645 47 3S 0.06319 0.02812 -0.10661 -0.09107 -0.00223 48 4PX 0.00116 0.00099 0.00846 0.00432 0.00143 49 4PY -0.00079 -0.00077 -0.00162 -0.00005 0.00233 50 4PZ -0.00181 0.00165 0.00786 0.00340 -0.00012 51 5PX 0.01613 -0.00294 -0.02670 -0.04732 -0.00598 52 5PY -0.00508 0.00896 -0.00666 0.00287 -0.03173 53 5PZ 0.01885 0.01629 -0.03977 -0.01464 0.00100 54 6PX 0.01232 -0.00094 -0.01463 -0.02293 0.00435 55 6PY 0.00113 0.01509 0.01183 -0.00263 -0.01364 56 6PZ 0.00984 0.00404 -0.02218 -0.00862 -0.00239 57 7D 0 0.00081 -0.24766 0.30050 -0.12578 -0.02728 58 7D+1 -0.28594 0.25624 0.20923 0.26712 0.01249 59 7D-1 0.06126 0.19344 -0.05504 0.08688 0.46739 60 7D+2 0.07514 -0.25395 0.34249 0.39734 0.06919 61 7D-2 0.03087 0.08081 -0.16159 -0.23207 0.06006 62 8D 0 0.00094 -0.08138 0.09958 -0.04204 -0.00852 63 8D+1 -0.09453 0.08497 0.06865 0.08821 0.00304 64 8D-1 0.02129 0.06477 -0.01777 0.02824 0.15330 65 8D+2 0.02464 -0.08307 0.11235 0.13000 0.02384 66 8D-2 0.01044 0.02801 -0.05318 -0.07564 0.02065 67 4 Cu 1S -0.00071 -0.00059 -0.00079 0.00021 -0.00027 68 2S 0.00593 -0.02285 -0.02577 0.00624 -0.02007 69 3S -0.06985 -0.00382 -0.00581 -0.02032 -0.03280 70 4PX 0.00402 0.00273 0.00165 0.00569 -0.00497 71 4PY 0.01348 0.00057 0.01343 0.00348 0.01326 72 4PZ -0.00321 0.00251 0.00636 -0.00316 0.00543 73 5PX -0.01483 -0.00848 0.00332 -0.02147 0.02407 74 5PY -0.05082 -0.00923 -0.03246 -0.02414 -0.04813 75 5PZ 0.01976 -0.01915 -0.02433 0.01897 -0.03004 76 6PX -0.01057 0.00016 -0.00504 0.00020 -0.00915 77 6PY -0.00342 -0.02922 0.00569 0.01203 -0.00175 78 6PZ 0.01518 -0.01921 0.01567 0.00888 0.00691 79 7D 0 0.17140 0.08171 0.04571 -0.06924 -0.10641 80 7D+1 -0.01089 0.01487 -0.00360 -0.04407 -0.03699 81 7D-1 -0.11453 0.18723 0.00730 -0.11555 0.03418 82 7D+2 -0.11606 -0.01689 0.00425 0.00286 -0.05209 83 7D-2 -0.09820 0.09888 -0.06756 0.07100 -0.11527 84 8D 0 0.05394 0.02497 0.01503 -0.02334 -0.03275 85 8D+1 -0.00294 0.00487 -0.00133 -0.01474 -0.01035 86 8D-1 -0.03645 0.05787 0.00100 -0.03438 0.01187 87 8D+2 -0.03607 -0.00510 0.00090 0.00020 -0.01883 88 8D-2 -0.03227 0.03111 -0.02204 0.02291 -0.03576 89 5 Cu 1S -0.00057 -0.00036 -0.00130 -0.00018 -0.00014 90 2S 0.02887 -0.00134 -0.00870 -0.00242 0.00152 91 3S 0.00449 -0.01934 -0.07296 -0.00894 -0.01741 92 4PX 0.00179 0.00099 -0.00015 0.00056 0.00095 93 4PY -0.00377 0.00090 0.00082 0.00029 0.00290 94 4PZ 0.00024 0.00099 -0.00103 0.00117 -0.00178 95 5PX -0.00415 0.00063 0.01502 0.01071 0.00698 96 5PY -0.00025 -0.00379 -0.00574 0.00498 -0.00024 97 5PZ 0.00273 -0.00752 -0.00946 0.01163 -0.00312 98 6PX -0.01406 -0.00234 0.00554 0.00477 0.00354 99 6PY -0.01546 -0.00545 -0.01196 0.00179 -0.00360 100 6PZ 0.01578 -0.00528 0.00240 0.00488 -0.00035 101 7D 0 -0.06840 -0.02483 -0.01493 -0.04856 0.02600 102 7D+1 -0.01892 0.00585 -0.19396 0.07411 -0.09681 103 7D-1 -0.19568 -0.08384 -0.05899 -0.13357 -0.06327 104 7D+2 -0.20191 0.07606 -0.00823 0.12682 0.06838 105 7D-2 0.01089 -0.01270 0.02631 -0.04062 0.07574 106 8D 0 -0.02372 -0.00919 -0.00516 -0.01463 0.00895 107 8D+1 -0.00673 0.00269 -0.06424 0.02339 -0.03220 108 8D-1 -0.06592 -0.02871 -0.01997 -0.04305 -0.02140 109 8D+2 -0.06818 0.02617 -0.00318 0.04037 0.02232 110 8D-2 0.00267 -0.00404 0.00869 -0.01371 0.02576 111 6 Cu 1S -0.00063 0.00019 -0.00094 -0.00035 -0.00032 112 2S 0.00481 0.01063 -0.02934 -0.01178 -0.02233 113 3S -0.06834 0.00025 -0.01651 0.02945 -0.02676 114 4PX 0.00024 -0.00371 -0.00704 -0.00367 -0.01175 115 4PY 0.01055 0.00434 0.00589 -0.00269 0.00862 116 4PZ -0.00992 -0.00108 -0.01162 0.00381 -0.00294 117 5PX -0.00891 0.00479 0.02883 0.01356 0.05387 118 5PY -0.04316 -0.01281 -0.01761 0.02494 -0.02560 119 5PZ 0.03672 -0.00621 0.03331 -0.02222 0.00729 120 6PX -0.01814 -0.03234 -0.00729 0.01081 -0.00812 121 6PY -0.00548 0.01209 -0.00597 -0.00552 -0.00173 122 6PZ 0.00686 -0.01972 0.00311 0.00774 0.00821 123 7D 0 -0.21812 -0.08270 -0.01731 -0.04621 -0.06201 124 7D+1 0.04538 -0.13439 0.03903 0.11315 -0.00094 125 7D-1 -0.03820 0.03453 0.00211 0.08095 -0.00907 126 7D+2 -0.05466 -0.14565 0.05330 0.09397 -0.00815 127 7D-2 0.13851 -0.03734 0.01999 0.00788 -0.15633 128 8D 0 -0.06932 -0.02662 -0.00616 -0.01571 -0.01981 129 8D+1 0.01407 -0.04164 0.01183 0.03449 0.00246 130 8D-1 -0.01086 0.01049 0.00012 0.02681 -0.00369 131 8D+2 -0.01788 -0.04503 0.01601 0.02820 -0.00303 132 8D-2 0.04334 -0.01164 0.00625 0.00464 -0.04871 133 7 Cu 1S 0.00157 0.00060 0.00298 0.00033 0.00179 134 2S 0.01978 -0.00953 -0.04606 -0.00676 -0.00794 135 3S 0.06979 0.03074 0.14464 0.02269 0.02589 136 4PX -0.00002 -0.00726 0.00116 -0.00776 0.00468 137 4PY -0.00558 -0.00363 0.00294 -0.00340 -0.01309 138 4PZ 0.00133 -0.01048 0.00442 -0.01000 0.00075 139 5PX 0.01417 0.04582 0.02041 0.03243 -0.00936 140 5PY 0.02658 0.02169 -0.00766 0.01469 0.04695 141 5PZ -0.01581 0.05455 -0.04088 0.03391 -0.00720 142 6PX 0.01459 0.02386 0.01775 0.00124 -0.00177 143 6PY 0.01809 0.01196 0.00256 -0.00172 0.02474 144 6PZ -0.01478 0.02509 -0.02125 -0.00514 -0.00923 145 7D 0 -0.13871 0.02719 -0.10376 0.10244 -0.02487 146 7D+1 0.17340 -0.02708 0.06855 -0.05414 -0.05949 147 7D-1 0.01665 -0.00955 -0.07859 0.03201 0.26391 148 7D+2 -0.24246 -0.06554 -0.15412 -0.13658 0.23562 149 7D-2 -0.24029 -0.00726 -0.07591 -0.03528 -0.24471 150 8D 0 -0.04426 0.01013 -0.03414 0.03395 -0.00867 151 8D+1 0.05828 -0.00900 0.02060 -0.01759 -0.02080 152 8D-1 0.00700 -0.00387 -0.02491 0.00971 0.08377 153 8D+2 -0.07836 -0.02069 -0.04862 -0.04375 0.07558 154 8D-2 -0.07807 -0.00334 -0.02453 -0.01213 -0.07911 155 8 C 1S -0.01066 -0.00128 -0.00699 -0.00010 -0.00644 156 2S 0.01799 0.00278 0.01458 0.00038 0.01207 157 3S 0.04171 0.00121 0.01270 -0.00174 0.02275 158 4PX 0.00777 -0.00020 0.00309 0.01349 0.01277 159 4PY 0.03155 0.00241 0.01783 0.00867 0.01492 160 4PZ -0.01815 -0.00460 -0.01450 0.02073 -0.01231 161 5PX 0.00651 -0.00517 0.00484 -0.00139 -0.00081 162 5PY -0.00153 -0.00239 0.00696 -0.00029 0.00235 163 5PZ -0.00403 -0.00845 -0.00175 -0.00367 -0.00078 164 9 O 1S 0.00208 0.00008 0.00051 -0.00006 0.00057 165 2S -0.00582 -0.00029 -0.00192 0.00007 -0.00170 166 3S -0.01026 0.00035 0.00167 0.00099 -0.00252 167 4PX -0.02306 0.00798 -0.01090 -0.02974 -0.05099 168 4PY -0.02561 0.00722 -0.00538 -0.01986 0.00195 169 4PZ 0.02813 0.02156 0.01718 -0.05042 0.02815 170 5PX -0.01322 0.00438 -0.00664 -0.01407 -0.02522 171 5PY -0.00814 0.00421 -0.00087 -0.00927 0.00210 172 5PZ 0.01334 0.01142 0.00788 -0.02375 0.01366 61 62 63 64 65 O O O O O EIGENVALUES -- -0.27451 -0.27134 -0.27062 -0.26563 -0.26537 1 1 Cu 1S -0.00037 -0.00120 -0.00029 -0.00012 0.00033 2 2S 0.00187 0.06891 0.01805 0.00871 -0.04449 3 3S -0.07463 0.05634 0.03065 -0.00762 -0.00600 4 4PX -0.00206 0.00281 0.00078 0.00387 -0.00428 5 4PY -0.00079 0.00967 0.00382 -0.00726 -0.00312 6 4PZ -0.00175 0.00726 0.00437 0.00632 0.00127 7 5PX 0.01788 -0.01788 -0.00010 -0.02674 0.01887 8 5PY 0.01906 -0.03669 -0.01351 0.03680 0.00295 9 5PZ 0.01523 -0.01119 -0.02796 -0.02817 -0.01574 10 6PX 0.02230 -0.01230 -0.00868 0.00428 0.00662 11 6PY -0.00726 -0.01691 -0.00300 0.01490 -0.00068 12 6PZ 0.02004 -0.00495 -0.00673 -0.00668 -0.00936 13 7D 0 0.04462 0.17522 -0.27719 -0.24710 -0.26088 14 7D+1 0.38981 -0.31876 -0.05190 -0.17813 0.08930 15 7D-1 -0.06024 -0.27854 -0.06706 -0.04130 -0.07811 16 7D+2 -0.21276 0.14753 0.22161 -0.37193 0.09005 17 7D-2 0.07358 -0.02804 -0.28740 -0.02269 0.04102 18 8D 0 0.01303 0.05715 -0.09020 -0.08173 -0.08517 19 8D+1 0.12682 -0.10346 -0.01786 -0.05846 0.02947 20 8D-1 -0.01934 -0.09187 -0.02223 -0.01327 -0.02590 21 8D+2 -0.07021 0.04823 0.07117 -0.12329 0.03011 22 8D-2 0.02422 -0.00924 -0.09396 -0.00866 0.01400 23 2 Cu 1S -0.00089 0.00000 0.00004 -0.00040 -0.00220 24 2S -0.02302 -0.00183 -0.00111 -0.01872 -0.08587 25 3S -0.02879 0.00090 0.00283 -0.01519 -0.07369 26 4PX -0.00022 -0.01092 0.00101 -0.00151 0.00762 27 4PY 0.00322 -0.00664 0.00053 -0.00040 0.00627 28 4PZ -0.00099 -0.01626 0.00119 -0.00544 -0.00703 29 5PX -0.00273 0.04181 -0.02110 -0.00416 -0.02825 30 5PY -0.00899 0.02559 -0.01262 -0.00502 -0.02919 31 5PZ 0.00765 0.06295 -0.02881 0.00872 0.03345 32 6PX -0.05385 0.01654 -0.00095 -0.00566 -0.00239 33 6PY 0.05000 0.01174 0.00000 -0.00458 -0.00849 34 6PZ 0.01835 0.02653 -0.00018 -0.00469 0.00774 35 7D 0 0.07439 0.02886 -0.03061 -0.05547 0.04460 36 7D+1 0.03401 0.02313 -0.07892 -0.01455 0.21177 37 7D-1 0.13183 -0.05146 0.14958 0.19105 0.28874 38 7D+2 0.14610 0.03602 -0.11171 -0.05489 0.15186 39 7D-2 0.02743 -0.03680 0.07603 0.04410 -0.19006 40 8D 0 0.02268 0.00769 -0.01102 -0.01791 0.01379 41 8D+1 0.00834 0.00738 -0.02509 -0.00463 0.06704 42 8D-1 0.04088 -0.01588 0.04809 0.06077 0.09224 43 8D+2 0.04696 0.01158 -0.03550 -0.01711 0.04849 44 8D-2 0.00764 -0.01082 0.02498 0.01386 -0.06137 45 3 Cu 1S -0.00037 0.00121 0.00026 0.00033 0.00029 46 2S 0.00673 -0.07100 -0.02083 -0.02894 -0.03823 47 3S -0.05943 -0.06479 -0.03676 0.00461 -0.00633 48 4PX -0.00014 0.00849 0.00472 0.00063 -0.00218 49 4PY 0.00112 -0.00284 -0.00063 0.00867 -0.00549 50 4PZ 0.00178 0.00926 0.00397 0.00282 0.00416 51 5PX -0.00573 -0.01647 -0.02868 0.00811 0.01955 52 5PY 0.00136 0.01685 -0.00332 -0.04698 0.02426 53 5PZ -0.02299 -0.03906 -0.01520 -0.01349 -0.00885 54 6PX -0.00218 -0.00585 -0.00372 0.00231 0.01117 55 6PY -0.02202 0.00590 -0.00441 -0.01197 0.00704 56 6PZ -0.01673 -0.02164 -0.01153 0.00770 -0.00656 57 7D 0 0.04806 0.20790 0.05441 0.16887 0.13211 58 7D+1 0.31325 0.38815 0.30532 -0.03390 -0.11588 59 7D-1 0.01999 0.03154 -0.21635 0.38452 -0.13222 60 7D+2 -0.35424 -0.08816 0.09266 0.04767 -0.21268 61 7D-2 0.13779 -0.24464 0.28801 0.15480 -0.19582 62 8D 0 0.01614 0.06797 0.01883 0.05647 0.04332 63 8D+1 0.10220 0.12698 0.09975 -0.01174 -0.03800 64 8D-1 0.00554 0.00995 -0.06954 0.12660 -0.04328 65 8D+2 -0.11610 -0.02781 0.03022 0.01625 -0.06986 66 8D-2 0.04388 -0.08041 0.09392 0.05230 -0.06414 67 4 Cu 1S 0.00066 -0.00101 0.00001 0.00107 0.00065 68 2S -0.00887 0.03116 0.02739 0.03433 0.01430 69 3S 0.02671 -0.04584 0.01052 0.07248 0.00588 70 4PX 0.00568 -0.00361 0.00036 -0.00434 0.00021 71 4PY -0.00583 -0.00458 -0.00152 -0.00464 0.01417 72 4PZ -0.00739 0.00152 -0.00456 -0.00388 -0.00097 73 5PX -0.03144 0.01484 0.00422 0.02037 0.01054 74 5PY 0.03381 -0.01330 0.00944 0.03698 -0.03694 75 5PZ 0.03174 -0.00314 0.01239 0.01380 0.00047 76 6PX -0.00283 0.00714 0.01480 -0.00863 0.00011 77 6PY -0.01220 0.00388 0.00138 -0.01346 -0.00391 78 6PZ -0.01268 0.00803 -0.00368 -0.00293 0.00445 79 7D 0 0.13050 -0.06731 0.13741 0.08627 0.03318 80 7D+1 -0.04218 0.10466 -0.00806 0.11015 0.06965 81 7D-1 -0.05202 0.07119 -0.12096 -0.17232 -0.13864 82 7D+2 -0.05336 -0.02334 -0.01824 0.18512 0.00246 83 7D-2 0.13779 -0.04435 -0.00052 0.02547 -0.11176 84 8D 0 0.04103 -0.02079 0.04264 0.03025 0.01216 85 8D+1 -0.01302 0.03193 -0.00252 0.03504 0.02141 86 8D-1 -0.01687 0.02304 -0.03723 -0.05479 -0.04503 87 8D+2 -0.01565 -0.00926 -0.00534 0.06040 0.00072 88 8D-2 0.04235 -0.01154 0.00038 0.00600 -0.03574 89 5 Cu 1S 0.00218 0.00003 0.00006 0.00017 0.00092 90 2S -0.02656 -0.00133 -0.00093 -0.00100 -0.01119 91 3S 0.06460 -0.00053 0.00033 0.00087 -0.01164 92 4PX -0.00277 -0.00062 -0.00011 -0.00004 -0.00182 93 4PY -0.00097 -0.00025 0.00002 -0.00007 -0.00033 94 4PZ 0.00236 -0.00063 -0.00001 0.00022 0.00140 95 5PX -0.01123 -0.00585 -0.00192 -0.00365 0.01444 96 5PY 0.01054 -0.00369 -0.00118 0.00098 0.01737 97 5PZ 0.00244 -0.00940 -0.00282 -0.00963 -0.01544 98 6PX 0.00119 -0.00732 -0.00307 -0.00023 0.00448 99 6PY 0.01768 -0.00436 -0.00193 0.00354 0.01532 100 6PZ -0.00836 -0.01167 -0.00442 -0.00250 -0.00953 101 7D 0 -0.00123 0.01156 0.11515 0.17561 0.08967 102 7D+1 0.06145 -0.14241 0.06296 -0.06979 -0.20159 103 7D-1 0.03051 0.22281 -0.15640 -0.01123 0.02413 104 7D+2 -0.01389 -0.18788 0.09245 -0.00708 0.26615 105 7D-2 -0.02743 0.08814 -0.12052 -0.02682 0.20029 106 8D 0 -0.00086 0.00395 0.03706 0.05794 0.03020 107 8D+1 0.02096 -0.04699 0.02144 -0.02264 -0.06608 108 8D-1 0.01032 0.07348 -0.05219 -0.00395 0.00873 109 8D+2 -0.00490 -0.06203 0.03136 -0.00184 0.08845 110 8D-2 -0.00987 0.02900 -0.03958 -0.00892 0.06648 111 6 Cu 1S 0.00069 0.00106 -0.00002 -0.00078 0.00108 112 2S -0.00328 -0.03226 -0.02829 -0.02459 0.02455 113 3S 0.02319 0.04959 -0.01123 -0.06670 0.03539 114 4PX 0.01121 0.00151 -0.00426 -0.00452 -0.00253 115 4PY -0.00262 0.00273 -0.00084 0.00552 0.01032 116 4PZ -0.00018 -0.00514 -0.00179 -0.00965 -0.00391 117 5PX -0.05491 -0.01495 0.01056 0.02036 0.00972 118 5PY 0.01874 0.01605 0.00016 -0.02901 -0.02359 119 5PZ 0.00222 0.00503 0.01176 0.04049 -0.00526 120 6PX 0.00845 0.00577 -0.00904 -0.00360 -0.00011 121 6PY -0.00069 0.00367 0.00199 0.00235 -0.00755 122 6PZ 0.00807 0.00982 0.01231 -0.01269 0.00744 123 7D 0 0.00014 -0.02906 0.09135 -0.09509 -0.07263 124 7D+1 0.01104 -0.08681 0.01197 0.06902 -0.06464 125 7D-1 -0.10779 -0.05578 0.00419 -0.11964 0.13395 126 7D+2 0.01760 0.04775 0.03242 0.02925 -0.16032 127 7D-2 0.18284 0.10369 -0.15245 -0.14663 0.11486 128 8D 0 -0.00019 -0.00991 0.02773 -0.02874 -0.02511 129 8D+1 0.00300 -0.02841 0.00357 0.02180 -0.02095 130 8D-1 -0.03290 -0.01479 0.00149 -0.04052 0.04359 131 8D+2 0.00549 0.01409 0.00966 0.00824 -0.05021 132 8D-2 0.05737 0.03186 -0.04748 -0.04728 0.03828 133 7 Cu 1S 0.00026 0.00001 0.00005 0.00053 0.00229 134 2S 0.00224 -0.00081 -0.00035 -0.00530 -0.01233 135 3S 0.02911 0.00221 0.00224 0.00501 0.02683 136 4PX -0.00480 -0.00137 -0.00101 0.00480 0.00536 137 4PY -0.00594 -0.00080 -0.00036 0.00228 0.00127 138 4PZ 0.00564 -0.00148 -0.00139 0.00381 -0.00594 139 5PX 0.02037 -0.00905 0.00002 -0.02482 -0.01357 140 5PY 0.04076 -0.00535 -0.00118 -0.01374 -0.00283 141 5PZ -0.02720 -0.01647 -0.00068 -0.02832 0.02110 142 6PX 0.00087 -0.00567 -0.00021 0.00506 -0.00024 143 6PY 0.02111 -0.00321 -0.00023 0.00370 0.00385 144 6PZ -0.00551 -0.00900 -0.00105 0.00678 -0.00379 145 7D 0 -0.10261 -0.23666 -0.06612 -0.21377 0.02499 146 7D+1 0.18232 0.08394 0.16871 -0.10341 -0.23532 147 7D-1 0.18457 -0.00179 -0.24978 0.19500 -0.09253 148 7D+2 -0.07839 0.08768 0.22790 -0.05382 0.14294 149 7D-2 -0.30802 0.09634 -0.07561 0.18869 -0.01843 150 8D 0 -0.03383 -0.07496 -0.02208 -0.06775 0.00770 151 8D+1 0.05740 0.02611 0.05316 -0.03313 -0.07662 152 8D-1 0.05832 0.00013 -0.07823 0.06150 -0.03008 153 8D+2 -0.02581 0.02713 0.07189 -0.01682 0.04602 154 8D-2 -0.09957 0.03077 -0.02306 0.05978 -0.00553 155 8 C 1S 0.00228 0.00016 -0.00014 -0.00315 -0.01220 156 2S -0.00557 -0.00031 0.00026 0.00601 0.02293 157 3S -0.00226 -0.00094 0.00078 0.01245 0.04717 158 4PX -0.00689 0.00302 -0.00037 -0.00812 0.00465 159 4PY -0.00517 0.00128 0.00040 0.00450 0.03796 160 4PZ 0.00524 0.00471 -0.00024 -0.01676 -0.01341 161 5PX 0.00357 -0.00729 0.00588 0.00505 0.00320 162 5PY 0.00370 -0.00456 0.00370 0.00592 0.01335 163 5PZ -0.00442 -0.01076 0.00841 0.00391 -0.00924 164 9 O 1S -0.00030 -0.00003 0.00001 0.00050 0.00198 165 2S 0.00016 0.00011 -0.00003 -0.00182 -0.00718 166 3S 0.00328 0.00006 0.00000 -0.00054 -0.00198 167 4PX 0.03044 -0.00323 -0.00788 0.01155 -0.00654 168 4PY -0.00572 -0.00185 -0.00594 -0.00081 -0.03305 169 4PZ -0.01349 -0.00608 -0.01316 0.02234 0.01115 170 5PX 0.01439 0.00091 -0.00476 0.00454 -0.00360 171 5PY -0.00271 0.00059 -0.00348 0.00016 -0.01159 172 5PZ -0.00639 0.00073 -0.00782 0.00915 0.00431 66 67 68 69 70 O O O O O EIGENVALUES -- -0.26403 -0.26362 -0.26344 -0.26182 -0.25866 1 1 Cu 1S -0.00155 0.00136 -0.00049 0.00127 0.00038 2 2S 0.00716 -0.02443 -0.02377 -0.02274 -0.02734 3 3S -0.00808 0.07329 -0.03906 0.05067 0.01264 4 4PX -0.00203 -0.00271 -0.00163 0.00457 0.00861 5 4PY 0.00220 0.00026 -0.00249 -0.00099 -0.00040 6 4PZ 0.00112 -0.00332 -0.00207 -0.00148 -0.00568 7 5PX 0.00951 0.00634 0.00390 -0.02067 -0.04351 8 5PY -0.00877 -0.02697 0.01227 -0.00682 -0.00190 9 5PZ 0.00067 0.00097 0.00869 -0.00384 0.02066 10 6PX 0.00449 0.01761 -0.00524 -0.01109 -0.00706 11 6PY 0.00819 0.00559 0.01028 -0.00891 -0.00471 12 6PZ -0.01285 -0.01172 -0.00916 0.00541 -0.00255 13 7D 0 0.00834 0.17022 -0.07369 0.10346 0.18831 14 7D+1 -0.04575 -0.01409 0.02362 -0.14962 -0.09691 15 7D-1 -0.01663 0.00310 0.09259 -0.02256 0.02469 16 7D+2 0.15450 0.01570 0.04388 -0.07531 -0.13966 17 7D-2 0.15729 0.09325 0.01375 -0.11176 -0.20380 18 8D 0 0.00243 0.05639 -0.02393 0.03394 0.06131 19 8D+1 -0.01371 -0.00500 0.00839 -0.05033 -0.03212 20 8D-1 -0.00576 0.00160 0.02979 -0.00638 0.00723 21 8D+2 0.05155 0.00513 0.01471 -0.02547 -0.04559 22 8D-2 0.05249 0.02997 0.00580 -0.03872 -0.06605 23 2 Cu 1S -0.00037 -0.00029 -0.00105 -0.00006 0.00053 24 2S -0.00680 -0.00520 -0.02223 -0.00162 -0.05487 25 3S 0.04810 -0.01547 -0.05870 -0.00293 0.00364 26 4PX 0.00498 0.00097 0.00029 0.00371 -0.00005 27 4PY 0.00071 0.00033 -0.00149 0.00208 0.00058 28 4PZ -0.00372 0.00130 -0.00026 0.00500 -0.00020 29 5PX -0.01676 -0.01249 -0.01620 -0.01153 -0.02087 30 5PY -0.01552 -0.00115 0.01964 -0.00595 0.00370 31 5PZ 0.01731 -0.01091 0.00874 -0.01469 0.01221 32 6PX 0.02044 -0.04026 0.03037 0.00492 -0.02290 33 6PY -0.02990 -0.03164 -0.01641 0.00182 0.00313 34 6PZ -0.00337 -0.06517 0.01179 0.00629 0.01501 35 7D 0 0.03816 -0.12078 -0.04599 -0.00170 -0.08815 36 7D+1 -0.07701 0.12392 0.02055 0.10627 -0.27587 37 7D-1 0.00490 -0.12106 0.05755 -0.17113 0.04441 38 7D+2 0.09530 0.12953 -0.10557 0.14588 0.17554 39 7D-2 0.06383 -0.03895 -0.12825 -0.08244 -0.15092 40 8D 0 0.01242 -0.03701 -0.01428 0.00008 -0.02805 41 8D+1 -0.02253 0.03754 0.00620 0.03278 -0.08729 42 8D-1 0.00090 -0.03604 0.01940 -0.05304 0.01488 43 8D+2 0.02836 0.03953 -0.03064 0.04509 0.05612 44 8D-2 0.02110 -0.01207 -0.04090 -0.02597 -0.04847 45 3 Cu 1S -0.00162 -0.00141 0.00019 -0.00129 0.00037 46 2S 0.00728 0.01164 -0.03320 0.02121 -0.02848 47 3S -0.01091 -0.08089 -0.00177 -0.05098 0.01250 48 4PX -0.00255 -0.00053 0.00246 -0.00335 0.00864 49 4PY 0.00220 -0.00295 0.00051 0.00156 -0.00052 50 4PZ 0.00024 -0.00125 0.00390 0.00300 -0.00564 51 5PX 0.00651 -0.01386 -0.00393 0.00294 -0.03591 52 5PY -0.01206 0.02453 -0.00498 -0.00371 0.00370 53 5PZ -0.00450 -0.01219 -0.00547 -0.02159 0.03290 54 6PX 0.00936 -0.01281 0.00852 0.00712 0.00093 55 6PY 0.01083 0.00259 0.01496 0.00665 -0.00003 56 6PZ -0.00418 0.01380 -0.00613 -0.01300 0.00843 57 7D 0 0.15867 0.03034 0.06225 0.21200 -0.31706 58 7D+1 -0.11225 -0.03207 0.03250 0.03143 0.08002 59 7D-1 0.02860 0.00957 0.00931 0.05667 -0.01484 60 7D+2 0.08577 -0.07292 0.07310 -0.06240 0.07555 61 7D-2 0.10306 -0.19946 -0.00818 -0.02005 0.01049 62 8D 0 0.05356 0.01097 0.02095 0.07160 -0.10349 63 8D+1 -0.03679 -0.01067 0.01082 0.01026 0.02539 64 8D-1 0.01015 0.00288 0.00309 0.01871 -0.00539 65 8D+2 0.02752 -0.02472 0.02402 -0.02141 0.02439 66 8D-2 0.03441 -0.06492 -0.00188 -0.00491 0.00385 67 4 Cu 1S 0.00041 0.00246 -0.00055 -0.00178 0.00078 68 2S -0.02731 0.01845 0.01861 -0.03304 0.01535 69 3S 0.00684 0.06616 -0.05165 -0.06016 0.03651 70 4PX 0.00179 -0.00718 -0.00251 0.00584 -0.00283 71 4PY -0.00245 0.00978 0.00766 -0.00085 0.00984 72 4PZ 0.00103 0.00381 -0.00125 -0.00157 -0.00098 73 5PX -0.00074 0.02060 0.01701 -0.03003 0.02126 74 5PY -0.00054 -0.06413 -0.00167 0.00611 -0.01424 75 5PZ -0.01733 -0.03540 0.02216 0.02255 -0.00342 76 6PX -0.00351 -0.01268 0.00685 -0.00803 0.00082 77 6PY 0.02009 -0.00578 0.01249 -0.02611 -0.00482 78 6PZ 0.01543 -0.00877 0.02104 0.00072 -0.00289 79 7D 0 -0.04126 -0.00934 0.13614 0.02543 0.01353 80 7D+1 0.00259 0.13490 -0.00535 -0.18922 0.07504 81 7D-1 0.09476 0.01104 0.00407 0.03172 -0.10713 82 7D+2 -0.13173 -0.08152 -0.01196 0.05433 0.02872 83 7D-2 0.00401 0.03878 -0.09917 -0.03109 -0.07641 84 8D 0 -0.01323 -0.00465 0.04090 0.00815 0.00547 85 8D+1 0.00033 0.04095 -0.00326 -0.05867 0.02273 86 8D-1 0.02885 0.00467 -0.00072 0.00982 -0.03491 87 8D+2 -0.04081 -0.02634 -0.00172 0.01697 0.00929 88 8D-2 0.00354 0.01201 -0.03185 -0.01067 -0.02526 89 5 Cu 1S -0.00011 -0.00033 -0.00127 -0.00002 0.00010 90 2S -0.04618 0.01254 0.05018 0.00091 0.00900 91 3S -0.07804 0.02861 0.12152 0.00325 -0.00725 92 4PX -0.00722 0.00202 0.01071 -0.00388 -0.00099 93 4PY 0.00387 -0.00067 -0.00095 -0.00266 -0.00366 94 4PZ 0.00333 -0.00240 -0.00645 -0.00611 0.00224 95 5PX 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-0.00033 -0.06122 135 3S 0.02023 0.01076 0.05241 0.00101 -0.12787 136 4PX -0.00162 0.00511 0.00217 0.00759 -0.00251 137 4PY -0.00474 0.00264 -0.00149 0.00455 0.00247 138 4PZ 0.00348 0.00578 -0.00386 0.01117 0.00022 139 5PX -0.00863 -0.01930 0.00562 -0.03159 0.00587 140 5PY 0.01898 -0.01336 -0.00127 -0.01924 -0.01293 141 5PZ -0.00416 -0.02731 0.01027 -0.04680 0.00325 142 6PX -0.00430 0.00669 0.00639 -0.01114 -0.01023 143 6PY 0.00337 0.00117 -0.00807 -0.00673 -0.00088 144 6PZ 0.00184 0.00744 -0.00463 -0.01645 0.00662 145 7D 0 -0.14529 -0.06637 0.00663 -0.24513 0.16208 146 7D+1 -0.07791 0.01497 -0.07280 0.05291 0.33694 147 7D-1 -0.07944 -0.01628 -0.00512 0.03812 0.16075 148 7D+2 -0.12491 0.04848 0.02305 0.06033 0.00293 149 7D-2 -0.14960 0.02189 -0.03151 0.12636 0.11157 150 8D 0 -0.04654 -0.02124 0.00109 -0.07991 0.05274 151 8D+1 -0.02459 0.00474 -0.02445 0.01779 0.10990 152 8D-1 -0.02516 -0.00568 -0.00144 0.01152 0.05123 153 8D+2 -0.04007 0.01582 0.00746 0.02041 -0.00009 154 8D-2 -0.04823 0.00634 -0.01155 0.04082 0.03710 155 8 C 1S 0.00250 -0.00240 -0.01080 -0.00028 -0.01027 156 2S -0.00170 0.00496 0.02259 0.00056 0.01935 157 3S -0.01532 0.01074 0.04935 0.00133 0.04569 158 4PX 0.00615 0.01587 0.00799 -0.01027 0.00491 159 4PY -0.01050 0.01435 0.02822 -0.00514 0.02926 160 4PZ -0.00097 0.01514 -0.02292 -0.01542 -0.01370 161 5PX -0.01035 -0.00832 -0.00433 -0.00619 -0.00371 162 5PY -0.00496 -0.00314 0.00507 -0.00344 0.01587 163 5PZ 0.00923 -0.00951 0.00523 -0.00841 -0.00343 164 9 O 1S -0.00106 0.00037 0.00170 0.00007 0.00147 165 2S 0.00292 -0.00111 -0.00495 -0.00017 -0.00543 166 3S 0.00343 -0.00142 -0.00710 -0.00040 -0.00127 167 4PX -0.00517 -0.03043 -0.02041 0.02042 -0.00809 168 4PY 0.01242 -0.01764 -0.01345 0.01132 -0.02245 169 4PZ -0.00022 -0.03045 0.03088 0.03082 0.01252 170 5PX 0.00131 -0.01512 -0.00838 0.01196 -0.00225 171 5PY 0.00279 -0.00861 -0.00519 0.00667 -0.00891 172 5PZ -0.00153 -0.01608 0.01366 0.01779 0.00399 71 72 73 74 75 O O O O V EIGENVALUES -- -0.25234 -0.21891 -0.20608 -0.15183 -0.09524 1 1 Cu 1S 0.00000 0.00092 0.00034 -0.00420 0.00174 2 2S 0.10575 0.28853 -0.09486 -0.18152 0.02365 3 3S 0.06191 0.09958 -0.02619 -0.08721 0.07681 4 4PX 0.00181 -0.00097 -0.02337 -0.00083 -0.00594 5 4PY 0.00354 0.01488 0.00067 0.01098 -0.03509 6 4PZ 0.00774 0.00143 0.00368 -0.00521 0.03795 7 5PX 0.00099 0.01551 0.06622 -0.00358 0.03253 8 5PY -0.00405 -0.01855 -0.01815 -0.08679 0.12152 9 5PZ -0.01942 0.01401 -0.02059 -0.00984 -0.14340 10 6PX -0.00692 0.00081 -0.01146 -0.05221 0.00733 11 6PY -0.00626 0.02281 -0.00335 0.00537 0.02293 12 6PZ -0.00164 0.00078 -0.01608 -0.04305 -0.03127 13 7D 0 0.00490 0.05575 -0.02889 0.01071 -0.09624 14 7D+1 -0.09441 0.04909 0.08294 -0.01675 -0.00367 15 7D-1 -0.01794 0.03106 -0.05250 0.02316 0.00405 16 7D+2 -0.00331 0.03347 0.03928 0.01925 -0.02289 17 7D-2 0.11828 0.02845 0.09843 0.00648 -0.00430 18 8D 0 0.00094 0.01739 -0.00931 0.00426 -0.02768 19 8D+1 -0.02929 0.01813 0.02603 -0.00573 -0.00180 20 8D-1 -0.00426 0.01399 -0.01767 0.00470 0.00141 21 8D+2 -0.00197 0.00917 0.01486 0.00730 -0.00828 22 8D-2 0.03723 0.01145 0.03168 0.00160 -0.00018 23 2 Cu 1S -0.00317 0.00001 0.00007 0.00029 0.01255 24 2S 0.08572 0.00124 0.13851 0.00341 0.28442 25 3S -0.17747 0.00086 -0.04127 0.00671 0.02119 26 4PX 0.01897 -0.02614 -0.04397 0.01375 0.00312 27 4PY -0.01500 -0.01656 0.03095 0.00705 -0.05117 28 4PZ -0.00641 -0.03893 0.01648 0.02098 0.01919 29 5PX -0.05227 0.06493 0.11616 -0.04622 0.00118 30 5PY 0.06766 0.04083 -0.06414 -0.02475 0.23180 31 5PZ 0.00617 0.09725 -0.05113 -0.06920 -0.09757 32 6PX 0.01142 -0.01904 0.03848 -0.06594 0.07444 33 6PY 0.03440 -0.01137 -0.00287 -0.03814 0.06388 34 6PZ -0.02287 -0.02804 -0.02512 -0.09404 -0.07243 35 7D 0 -0.15727 -0.16304 0.06249 0.02295 0.00156 36 7D+1 -0.09184 0.05298 -0.05124 -0.03398 -0.01750 37 7D-1 -0.05709 -0.00782 -0.00502 0.03757 -0.01345 38 7D+2 -0.10877 0.06439 0.08429 -0.04367 0.00580 39 7D-2 -0.20004 0.07101 0.10450 0.00737 0.01345 40 8D 0 -0.05125 -0.05425 0.02085 0.00590 0.00055 41 8D+1 -0.02931 0.01637 -0.01922 -0.00913 -0.00650 42 8D-1 -0.01898 -0.00062 -0.00299 0.00985 -0.00611 43 8D+2 -0.03613 0.01973 0.02865 -0.01165 0.00096 44 8D-2 -0.06508 0.02449 0.03586 0.00216 0.00574 45 3 Cu 1S 0.00002 -0.00087 0.00035 0.00475 0.00167 46 2S 0.10791 -0.28341 -0.09704 0.19351 0.01957 47 3S 0.06331 -0.09718 -0.02758 0.09849 0.07741 48 4PX -0.00670 0.00654 -0.01333 -0.00020 -0.02244 49 4PY -0.00129 -0.01129 0.00677 -0.01269 -0.04467 50 4PZ -0.00528 0.00708 0.01818 0.00528 0.01481 51 5PX 0.01741 -0.00117 0.05186 -0.03662 0.09421 52 5PY 0.00440 0.02696 -0.02680 0.06547 0.15540 53 5PZ 0.00582 0.00678 -0.04060 -0.05529 -0.05697 54 6PX 0.00010 0.00739 0.00985 -0.01357 0.02301 55 6PY -0.00186 -0.01710 0.00905 -0.04521 0.03343 56 6PZ 0.01011 0.01300 0.01441 -0.05134 -0.00931 57 7D 0 0.05081 -0.03006 0.11590 -0.00288 0.02994 58 7D+1 -0.05606 -0.04656 -0.00247 0.00607 -0.01872 59 7D-1 -0.09693 -0.05091 0.01220 -0.00929 -0.03565 60 7D+2 0.06511 -0.02742 -0.06767 -0.03416 -0.03802 61 7D-2 0.06476 -0.04623 0.05941 -0.00390 -0.07752 62 8D 0 0.01635 -0.01258 0.03774 0.00012 0.00861 63 8D+1 -0.01638 -0.01911 -0.00279 0.00413 -0.00477 64 8D-1 -0.03088 -0.01561 0.00502 -0.00385 -0.01232 65 8D+2 0.02085 -0.00998 -0.02138 -0.00985 -0.01073 66 8D-2 0.01934 -0.01381 0.01965 -0.00302 -0.02213 67 4 Cu 1S 0.00080 0.00225 0.00089 0.01391 -0.00509 68 2S -0.01788 0.20370 0.04877 0.21029 -0.13829 69 3S 0.04051 0.00182 0.02305 0.16352 -0.03897 70 4PX -0.00535 -0.00231 -0.03835 -0.00129 0.00894 71 4PY -0.02616 -0.02238 0.00068 0.04972 0.02124 72 4PZ 0.00328 -0.01616 0.03288 -0.02463 0.01413 73 5PX 0.00408 0.00817 0.10421 0.00580 -0.03651 74 5PY 0.04528 0.03146 -0.03143 -0.18476 -0.03613 75 5PZ -0.02566 0.06006 -0.09508 0.08491 -0.06728 76 6PX -0.00303 0.02039 -0.00362 0.05381 -0.06201 77 6PY 0.00970 0.02669 0.02932 0.20234 -0.01540 78 6PZ -0.01444 0.02576 0.02004 0.02157 -0.01744 79 7D 0 -0.10166 0.10250 -0.16923 0.06444 0.04537 80 7D+1 0.03140 0.06829 0.08535 0.04603 -0.02585 81 7D-1 0.01779 -0.00233 -0.00277 0.07239 0.03469 82 7D+2 -0.11978 0.11131 -0.01501 0.05687 0.09014 83 7D-2 0.26020 0.00859 0.03755 -0.06511 -0.08985 84 8D 0 -0.03380 0.03311 -0.05516 0.01345 0.01550 85 8D+1 0.00884 0.02417 0.02689 0.01208 -0.00694 86 8D-1 0.00926 -0.00086 0.00230 0.02020 0.00986 87 8D+2 -0.03725 0.03290 -0.00975 0.01128 0.02697 88 8D-2 0.08316 0.00571 0.01149 -0.01421 -0.02433 89 5 Cu 1S 0.00082 0.00000 -0.00005 0.00011 -0.00433 90 2S 0.00730 -0.00198 0.37014 -0.00093 -0.14250 91 3S 0.06800 -0.00013 0.10862 0.00146 -0.09989 92 4PX 0.00228 -0.01098 0.01347 -0.00785 0.00785 93 4PY -0.01417 -0.00680 -0.01140 -0.00472 -0.02377 94 4PZ 0.00468 -0.01575 -0.00475 -0.01048 0.00527 95 5PX -0.00941 0.03285 0.00791 0.03462 -0.05698 96 5PY 0.06043 0.02053 0.01528 0.02186 0.12316 97 5PZ -0.02031 0.04768 -0.01137 0.04964 -0.01530 98 6PX -0.01745 0.00492 0.02771 -0.00151 -0.03073 99 6PY 0.01786 0.00333 -0.02925 -0.00063 -0.01076 100 6PZ 0.00408 0.00801 -0.00688 -0.00337 0.02448 101 7D 0 0.22527 -0.10877 0.01859 -0.06841 0.02891 102 7D+1 -0.10358 0.08723 -0.02119 0.00036 0.00512 103 7D-1 -0.13544 -0.09209 0.00095 0.02978 0.02707 104 7D+2 0.12755 0.11710 0.03404 0.00257 0.04061 105 7D-2 0.43414 0.01244 0.02969 0.04363 0.02347 106 8D 0 0.07643 -0.03558 0.00307 -0.01840 0.00831 107 8D+1 -0.03351 0.02836 -0.01022 -0.00098 0.00201 108 8D-1 -0.04475 -0.02975 0.00189 0.00950 0.00720 109 8D+2 0.04313 0.03796 0.01235 -0.00046 0.01083 110 8D-2 0.14648 0.00430 0.00402 0.01237 0.00713 111 6 Cu 1S 0.00076 -0.00225 0.00083 -0.01415 -0.00462 112 2S -0.01449 -0.20556 0.04511 -0.21843 -0.13216 113 3S 0.03594 -0.00259 0.01986 -0.16825 -0.03741 114 4PX 0.00468 -0.01932 -0.04404 -0.00172 -0.01601 115 4PY -0.01989 0.00766 -0.00200 -0.05013 0.00815 116 4PZ 0.01662 -0.01637 0.02412 0.02136 -0.02140 117 5PX 0.00516 0.05474 0.13465 -0.00010 0.05510 118 5PY 0.04488 0.01028 -0.01447 0.18533 0.01060 119 5PZ -0.01999 0.03504 -0.05042 -0.08067 0.06293 120 6PX 0.00667 0.02291 -0.02828 0.06809 -0.01109 121 6PY 0.01602 -0.00019 0.01395 -0.13051 0.02359 122 6PZ -0.00034 0.03577 -0.01564 0.15690 0.05623 123 7D 0 0.20072 -0.01897 0.12006 0.03105 -0.05407 124 7D+1 0.08515 -0.01005 0.01058 -0.04785 -0.03861 125 7D-1 -0.20361 -0.13081 -0.01648 -0.10350 0.10699 126 7D+2 -0.03484 -0.02936 -0.11081 -0.05309 0.06999 127 7D-2 0.02356 -0.09885 -0.10316 0.00561 -0.01542 128 8D 0 0.06535 -0.00773 0.03694 0.00510 -0.01485 129 8D+1 0.02735 -0.00641 0.00685 -0.01459 -0.01052 130 8D-1 -0.06503 -0.03997 -0.00848 -0.02241 0.03113 131 8D+2 -0.00832 -0.00779 -0.03481 -0.01291 0.02117 132 8D-2 0.00496 -0.03303 -0.03621 0.00392 -0.00183 133 7 Cu 1S -0.00171 0.00000 -0.00115 -0.00008 -0.00711 134 2S 0.11333 0.00142 -0.23064 -0.00425 -0.15657 135 3S -0.01387 -0.00106 -0.01362 -0.00301 -0.17649 136 4PX -0.00603 -0.02902 -0.00400 0.01149 -0.02223 137 4PY -0.01146 -0.01835 0.00076 0.00529 -0.03182 138 4PZ 0.00919 -0.04268 0.00217 0.01726 0.02760 139 5PX -0.00625 0.07478 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0.02560 159 4PY -0.10139 0.01918 -0.07906 0.13792 0.09040 160 4PZ 0.04900 0.05066 0.00142 0.33497 -0.06658 161 5PX -0.00456 0.01030 0.00700 0.11155 0.01644 162 5PY -0.01835 0.00567 -0.03896 0.06733 0.03932 163 5PZ 0.01013 0.01564 0.01104 0.15873 -0.03412 164 9 O 1S -0.00525 -0.00012 -0.00378 0.00003 0.00450 165 2S 0.01554 0.00038 0.01122 -0.00040 -0.01379 166 3S 0.01828 0.00027 0.01225 0.00114 -0.01272 167 4PX 0.01838 -0.05030 -0.09168 -0.21213 -0.01905 168 4PY 0.07047 -0.02982 0.07757 -0.12362 -0.04266 169 4PZ -0.03852 -0.07654 0.03225 -0.30506 0.03912 170 5PX 0.00902 -0.02682 -0.05067 -0.14523 -0.01376 171 5PY 0.02725 -0.01605 0.04129 -0.08442 -0.02197 172 5PZ -0.01590 -0.04085 0.01841 -0.20927 0.02513 76 77 78 79 80 V V V V V EIGENVALUES -- -0.08980 -0.08393 -0.06114 -0.06023 -0.02931 1 1 Cu 1S 0.01324 0.00095 -0.00087 0.00536 0.00685 2 2S 0.23483 -0.02805 -0.00272 0.08944 0.01955 3 3S 0.24773 0.02166 -0.00853 0.09706 0.11538 4 4PX -0.02830 0.04103 0.00708 0.04486 -0.03458 5 4PY 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3S 0.16450 0.11039 -0.09690 -0.00812 0.01652 26 4PX -0.01084 -0.00192 0.03514 0.03238 -0.00246 27 4PY -0.02116 -0.02263 0.01417 0.01942 -0.00375 28 4PZ 0.01610 0.01112 -0.03724 0.03747 -0.00199 29 5PX 0.01137 0.01258 -0.15534 -0.10348 0.04726 30 5PY 0.02926 0.04401 -0.05750 -0.06155 0.03665 31 5PZ -0.01955 -0.02781 0.15311 -0.10902 0.06261 32 6PX -0.01627 0.08017 0.13338 0.07139 -0.09448 33 6PY -0.02993 -0.08831 -0.24823 0.01149 -0.04686 34 6PZ 0.03054 -0.01648 -0.00455 0.08907 -0.14287 35 7D 0 -0.02032 0.04844 0.00998 -0.00718 0.07579 36 7D+1 -0.07911 0.05970 -0.02696 0.03894 -0.00089 37 7D-1 -0.04817 -0.02240 0.01993 -0.06094 -0.03631 38 7D+2 0.00647 -0.02474 0.02893 0.05882 -0.00005 39 7D-2 0.00493 0.08702 0.00680 -0.02286 -0.05017 40 8D 0 -0.00451 0.01435 0.00453 -0.00267 0.02288 41 8D+1 -0.02042 0.01722 -0.00913 0.01045 -0.00241 42 8D-1 -0.01205 -0.00563 0.00462 -0.01644 -0.00783 43 8D+2 0.00252 -0.00615 0.00989 0.01629 -0.00296 44 8D-2 0.00222 0.02512 0.00498 -0.00537 -0.01372 45 3 Cu 1S 0.01297 0.00078 0.00010 -0.00557 -0.00749 46 2S 0.22764 -0.03125 0.01498 -0.08907 -0.02785 47 3S 0.24415 0.01644 0.00433 -0.10350 -0.13284 48 4PX 0.02874 0.02643 -0.00159 -0.05504 -0.00378 49 4PY 0.00340 -0.04348 -0.01014 0.02012 0.04662 50 4PZ 0.04821 -0.01586 -0.01648 0.01357 -0.06347 51 5PX -0.13463 -0.08900 -0.00722 0.21852 0.03245 52 5PY -0.00492 0.14816 0.01644 -0.09488 -0.20845 53 5PZ -0.20392 0.08735 0.06546 -0.02080 0.28725 54 6PX -0.05720 0.00139 0.03521 0.19690 0.00955 55 6PY 0.02751 0.07265 0.09580 -0.03995 -0.25691 56 6PZ -0.10371 -0.00968 0.07412 -0.06918 0.32178 57 7D 0 0.04390 -0.04524 -0.01170 0.04574 -0.00458 58 7D+1 0.03691 0.04449 -0.02623 -0.01118 0.00629 59 7D-1 -0.00593 -0.05766 -0.03064 -0.01003 0.00923 60 7D+2 0.03797 -0.00658 -0.00095 -0.01601 0.01678 61 7D-2 0.00161 -0.02681 0.01103 0.02691 0.01271 62 8D 0 0.01486 -0.01274 -0.00283 0.01461 -0.00198 63 8D+1 0.01246 0.01285 -0.00789 -0.00484 0.00336 64 8D-1 -0.00307 -0.01680 -0.00855 -0.00209 0.00326 65 8D+2 0.01118 -0.00259 -0.00190 -0.00561 0.00715 66 8D-2 0.00010 -0.00837 0.00222 0.00635 0.00338 67 4 Cu 1S 0.00305 -0.00598 0.00343 -0.00180 -0.00075 68 2S 0.00013 -0.16088 0.10392 -0.09695 -0.09239 69 3S 0.09547 -0.05616 -0.03533 0.02129 0.10047 70 4PX -0.03226 -0.00817 -0.03225 0.04212 -0.01328 71 4PY 0.01236 0.03791 0.00579 0.02954 0.04421 72 4PZ -0.03467 0.01052 0.03462 -0.01496 0.01344 73 5PX 0.12540 0.04011 0.14187 -0.16272 0.03909 74 5PY 0.00557 -0.11195 -0.06619 -0.07902 -0.15176 75 5PZ 0.12509 -0.07283 -0.11114 0.04620 -0.05792 76 6PX 0.00201 -0.05163 -0.04424 -0.00776 -0.04410 77 6PY -0.04290 -0.00033 0.10586 0.08171 0.11390 78 6PZ 0.02664 0.03556 0.08696 -0.00218 0.03471 79 7D 0 0.02698 0.02781 -0.03028 -0.00174 0.02948 80 7D+1 0.01681 0.04237 -0.04485 0.00084 -0.00635 81 7D-1 -0.06746 -0.03483 -0.04863 -0.01390 0.04429 82 7D+2 0.07112 0.01813 0.07756 0.05195 0.02452 83 7D-2 -0.03406 0.02673 0.09030 0.00984 -0.05996 84 8D 0 0.01016 0.01007 -0.00742 -0.00226 0.00520 85 8D+1 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105 7D-2 -0.05047 -0.03710 -0.02665 -0.00787 0.00062 106 8D 0 -0.00784 -0.00506 -0.00807 0.01289 -0.00165 107 8D+1 -0.01152 -0.00072 0.01095 -0.00830 -0.00020 108 8D-1 0.00241 0.00872 -0.00419 0.00833 0.00034 109 8D+2 0.00410 0.00372 -0.01399 -0.01396 0.00117 110 8D-2 -0.01429 -0.01375 -0.00786 -0.00306 0.00067 111 6 Cu 1S 0.00371 -0.00589 0.00291 0.00237 0.00103 112 2S 0.00959 -0.15861 0.08162 0.11593 0.09257 113 3S 0.10152 -0.05359 -0.02795 -0.03491 -0.09046 114 4PX 0.01030 -0.02501 -0.03887 -0.02859 0.03609 115 4PY 0.04104 0.02703 0.00096 -0.01653 -0.02894 116 4PZ 0.02802 -0.01446 0.00686 0.04999 0.01739 117 5PX -0.05039 0.11444 0.15323 0.11303 -0.13412 118 5PY -0.11494 -0.06357 -0.04698 0.01792 0.08577 119 5PZ -0.13434 0.03841 -0.02661 -0.17671 -0.06793 120 6PX -0.01129 -0.05031 -0.13401 0.00462 0.07954 121 6PY -0.04226 0.00012 0.06857 -0.05563 -0.10515 122 6PZ 0.00704 0.03363 -0.04015 0.02804 0.02693 123 7D 0 -0.01966 0.02133 0.08976 -0.00432 0.04372 124 7D+1 -0.05372 0.00933 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6PZ -0.00361 0.01349 -0.06390 -0.09340 -0.03914 145 7D 0 -0.03367 -0.00335 -0.00116 -0.02839 0.00980 146 7D+1 -0.07133 -0.00778 0.02078 0.02843 0.02510 147 7D-1 -0.01694 0.02428 -0.01271 -0.03021 -0.04382 148 7D+2 0.01532 0.02459 -0.03710 0.02909 0.03422 149 7D-2 -0.03934 -0.02189 0.00180 0.00100 -0.02511 150 8D 0 -0.01110 -0.00123 -0.00004 -0.01124 -0.00044 151 8D+1 -0.01825 -0.00349 0.00746 0.00885 0.00749 152 8D-1 -0.00492 0.00816 -0.00048 -0.00759 -0.01179 153 8D+2 0.00163 0.00886 -0.00913 0.00906 0.01033 154 8D-2 -0.01350 -0.00730 -0.00189 0.00185 -0.00562 155 8 C 1S -0.01301 -0.01613 0.01811 0.00195 -0.00045 156 2S 0.01574 0.02984 -0.03374 -0.00356 0.00048 157 3S 0.13319 0.08466 -0.13104 -0.01464 0.00435 158 4PX 0.06451 0.09792 0.30960 0.15751 0.13237 159 4PY -0.00732 -0.00412 -0.16705 0.05720 0.07613 160 4PZ -0.05036 -0.06650 -0.17288 0.16677 0.18935 161 5PX 0.04696 0.04286 0.16525 0.08719 0.07168 162 5PY 0.02066 0.00771 -0.09106 0.03220 0.04177 163 5PZ -0.04615 -0.03378 -0.09187 0.09317 0.10096 164 9 O 1S 0.00679 0.00356 -0.00502 -0.00055 0.00063 165 2S -0.01989 -0.01002 0.01239 0.00124 -0.00186 166 3S -0.02962 -0.01454 0.03121 0.00393 -0.00286 167 4PX -0.06720 -0.08952 -0.25355 -0.10384 -0.07160 168 4PY -0.00517 0.01066 0.13141 -0.03224 -0.04264 169 4PZ 0.05626 0.05776 0.13851 -0.10022 -0.10162 170 5PX -0.04744 -0.05887 -0.17807 -0.08064 -0.05837 171 5PY -0.00014 0.00483 0.09085 -0.02714 -0.03396 172 5PZ 0.03853 0.03935 0.09953 -0.08154 -0.08301 81 82 83 84 85 V V V V V EIGENVALUES -- -0.01698 -0.01287 -0.01210 0.00905 0.01372 1 1 Cu 1S -0.00024 -0.00810 0.00131 -0.00266 -0.00203 2 2S 0.06667 -0.09131 -0.07114 -0.07117 -0.04871 3 3S -0.02807 -0.14342 -0.10230 -0.32391 -0.27143 4 4PX 0.00594 0.00202 -0.02176 -0.00201 0.05369 5 4PY 0.00662 0.02675 0.00038 -0.01298 -0.01722 6 4PZ 0.02753 0.02626 -0.05984 0.01325 0.00463 7 5PX 0.00089 -0.01812 0.10419 0.00085 -0.24607 8 5PY -0.00389 -0.18545 -0.00471 0.07603 0.07796 9 5PZ -0.09074 -0.15627 0.26968 -0.06276 -0.01389 10 6PX 0.02535 0.01727 0.20155 -0.22491 -0.61772 11 6PY -0.09262 -0.23783 0.03655 0.44929 0.29453 12 6PZ -0.14885 -0.19629 0.44492 -0.25974 0.02038 13 7D 0 -0.01265 -0.01191 -0.00069 0.00631 0.00776 14 7D+1 -0.04989 0.00412 -0.02608 0.00152 0.01777 15 7D-1 0.00442 0.05623 0.01108 0.00446 -0.01332 16 7D+2 0.01700 -0.02118 -0.00010 0.01905 -0.01235 17 7D-2 -0.00812 0.01182 0.01405 0.03413 0.01256 18 8D 0 -0.00483 -0.00332 0.00346 -0.00111 0.00100 19 8D+1 -0.01123 0.00145 -0.00600 0.00098 -0.00010 20 8D-1 -0.00081 0.01417 0.00329 0.00023 -0.00278 21 8D+2 0.00102 -0.00656 0.00146 0.00399 -0.00526 22 8D-2 -0.00340 0.00295 0.00286 0.00532 -0.00146 23 2 Cu 1S -0.00428 0.00773 0.00077 -0.00066 -0.00007 24 2S -0.06625 0.06611 0.00587 0.02439 -0.00059 25 3S -0.19530 0.43747 0.04161 0.29768 0.00337 26 4PX 0.06492 -0.00714 0.03448 -0.00020 0.00266 27 4PY -0.03077 -0.06242 0.01443 0.00326 0.00131 28 4PZ -0.03211 0.02205 0.05329 -0.00147 0.00292 29 5PX -0.19734 0.02533 -0.10729 -0.08397 -0.00658 30 5PY 0.06350 0.22973 -0.04082 0.02300 0.00038 31 5PZ 0.10985 -0.08779 -0.16895 0.04956 -0.00370 32 6PX -0.24872 0.04810 -0.03907 0.12455 -0.01483 33 6PY 0.01715 0.36738 0.01728 -0.21943 -0.01295 34 6PZ 0.16275 -0.16167 -0.07508 0.00327 -0.03826 35 7D 0 -0.01269 -0.01766 0.02552 0.02230 0.00551 36 7D+1 0.00323 -0.00211 -0.02914 -0.03061 -0.01163 37 7D-1 -0.01483 -0.01185 0.03201 0.00121 0.01580 38 7D+2 -0.02411 -0.00938 -0.03904 0.04225 -0.01303 39 7D-2 -0.00920 -0.01067 0.00001 0.03460 0.00410 40 8D 0 -0.00392 -0.00610 0.00792 0.00658 0.00158 41 8D+1 0.00198 -0.00258 -0.00778 -0.00834 -0.00205 42 8D-1 -0.00291 -0.00855 0.00710 -0.00116 0.00266 43 8D+2 -0.00680 -0.00632 -0.01052 0.01057 -0.00223 44 8D-2 -0.00396 -0.00078 -0.00076 0.01135 0.00050 45 3 Cu 1S -0.00021 -0.00732 -0.00300 -0.00263 0.00192 46 2S 0.06560 -0.10619 0.05056 -0.07149 0.04372 47 3S -0.02938 -0.16537 0.07184 -0.31038 0.24758 48 4PX -0.02102 -0.02090 -0.04573 -0.00571 -0.02640 49 4PY -0.01111 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-0.03523 15 7D-1 -0.01546 -0.01918 -0.02705 0.01805 -0.00811 16 7D+2 0.02436 0.00604 0.02163 0.04709 -0.03284 17 7D-2 -0.03323 -0.04191 0.02443 0.00315 -0.01503 18 8D 0 0.00907 -0.01158 -0.00717 0.00181 0.00101 19 8D+1 -0.00425 0.00132 -0.00289 0.00018 -0.01116 20 8D-1 -0.00763 -0.00525 -0.00844 0.00293 -0.00348 21 8D+2 0.00817 0.00017 0.00654 0.00757 -0.00771 22 8D-2 -0.00655 -0.00729 0.00324 0.00001 -0.00747 23 2 Cu 1S -0.00334 0.00363 0.00046 0.00350 -0.00006 24 2S -0.08400 0.16018 0.14380 -0.06396 0.00787 25 3S -0.50623 2.08319 2.14033 -1.12613 -0.13051 26 4PX 0.01608 0.00924 0.01501 -0.00193 -0.00436 27 4PY 0.01521 -0.01354 0.00985 -0.00844 0.00003 28 4PZ -0.01726 -0.00075 -0.01450 0.00532 0.00360 29 5PX -0.01617 -0.10848 -0.09563 0.00031 0.05482 30 5PY 0.04560 -0.02341 -0.11340 0.11527 -0.00616 31 5PZ -0.00978 0.08384 0.11345 -0.05237 -0.03799 32 6PX 0.35087 -0.27128 -0.21840 0.61556 -0.63790 33 6PY 0.51682 0.42429 -0.05670 0.68627 0.32517 34 6PZ -0.45222 0.01565 0.18322 -0.71921 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92 93 94 95 V V V V V EIGENVALUES -- 0.04208 0.04337 0.04599 0.05503 0.05637 1 1 Cu 1S 0.00148 -0.00131 -0.00185 -0.00025 0.00031 2 2S 0.13081 -0.01708 -0.06576 -0.03023 0.03865 3 3S 2.12966 -0.41489 -0.72323 -0.37037 0.89941 4 4PX -0.00096 0.02027 0.00064 0.00408 0.00753 5 4PY -0.03734 0.01127 0.00210 0.01023 -0.01506 6 4PZ -0.01195 0.01700 0.03599 -0.01727 -0.02441 7 5PX -0.03294 -0.09579 0.01135 -0.01580 -0.02212 8 5PY 0.06416 -0.07121 0.00977 -0.03866 0.03655 9 5PZ -0.02121 -0.07061 -0.18934 0.09090 0.12183 10 6PX -0.20447 1.36946 -0.80791 -0.25647 -0.79160 11 6PY -0.41639 -0.08941 0.82609 -0.94977 0.59395 12 6PZ -1.00720 -0.96074 -0.35392 1.19390 -0.50272 13 7D 0 0.00001 0.00681 0.00846 -0.02491 0.02261 14 7D+1 -0.01702 0.00223 0.00871 0.00846 0.02924 15 7D-1 0.01859 0.02485 0.01336 0.00778 -0.02343 16 7D+2 -0.00908 -0.02198 0.03053 -0.01471 -0.00163 17 7D-2 0.00864 -0.04116 0.01465 0.00581 0.00307 18 8D 0 -0.00304 -0.00020 0.00107 -0.00018 0.00520 19 8D+1 0.00070 -0.00164 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-0.00544 -0.02080 -0.01104 40 8D 0 0.00343 0.00322 -0.00017 0.00031 -0.00199 41 8D+1 0.00555 0.00538 0.00201 0.00278 0.00446 42 8D-1 -0.01169 -0.01049 -0.00296 0.00890 0.00025 43 8D+2 0.00866 0.00790 0.00273 0.00545 -0.00492 44 8D-2 -0.00684 -0.00624 -0.00121 -0.00565 -0.00378 45 3 Cu 1S -0.00139 0.00142 0.00182 -0.00019 0.00027 46 2S -0.12672 0.02042 0.06607 -0.03275 0.03815 47 3S -2.06424 0.47646 0.72928 -0.43557 0.88375 48 4PX -0.02352 0.00942 0.03105 0.01057 0.02924 49 4PY 0.02293 0.00781 0.01824 0.01498 -0.00145 50 4PZ -0.02110 0.02626 0.00881 -0.00591 0.00571 51 5PX 0.02628 -0.03966 -0.16107 -0.05986 -0.12794 52 5PY -0.07316 -0.01951 -0.10746 -0.06800 -0.02799 53 5PZ -0.00087 -0.12504 -0.02106 0.01564 -0.02177 54 6PX -0.85082 -1.41920 0.30731 -0.80003 -0.08630 55 6PY -0.22482 0.06355 -1.11307 -1.30002 1.02593 56 6PZ -0.58977 0.90457 -0.26052 0.44047 0.41151 57 7D 0 0.00000 0.03646 -0.02163 0.01399 -0.00420 58 7D+1 -0.00457 -0.02531 0.00124 0.00971 0.01403 59 7D-1 0.01920 -0.00757 -0.02043 -0.01297 0.01487 60 7D+2 -0.02083 -0.00762 -0.01725 -0.01283 -0.02283 61 7D-2 0.00769 0.02834 -0.01189 -0.02147 0.03165 62 8D 0 -0.00295 0.00695 -0.00172 0.00020 -0.00356 63 8D+1 -0.00956 -0.00276 0.00222 0.00168 0.00634 64 8D-1 0.00690 0.00136 -0.00153 -0.00080 0.00009 65 8D+2 -0.00489 -0.00050 -0.00059 -0.00010 -0.00198 66 8D-2 0.00684 0.00534 -0.00273 -0.00089 0.00368 67 4 Cu 1S 0.00085 -0.00128 0.00427 0.00026 -0.00004 68 2S -0.08304 -0.10051 0.05848 0.01509 -0.01123 69 3S -1.17993 -1.67476 0.05567 0.62000 -0.55855 70 4PX -0.01180 0.03549 -0.00962 -0.00361 -0.00308 71 4PY 0.02421 -0.00044 -0.00780 0.00295 0.00355 72 4PZ -0.00857 -0.01427 -0.01161 -0.00032 0.02270 73 5PX 0.11082 -0.10163 0.09825 -0.02156 0.09557 74 5PY -0.20257 0.05201 0.08938 -0.02226 -0.06077 75 5PZ 0.08081 0.21452 0.12631 -0.07925 -0.11479 76 6PX 1.01575 -1.06643 0.60157 0.08806 -0.12047 77 6PY -0.01592 -0.18454 -0.09968 0.57810 -0.17565 78 6PZ 0.68766 0.81831 1.34047 -1.16746 0.65614 79 7D 0 -0.00596 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0.00081 -0.00734 -0.01679 139 5PX -0.10677 0.13035 0.02376 -0.05439 -0.02721 140 5PY -0.06546 0.08105 0.01137 0.04376 -0.09277 141 5PZ -0.14457 0.19615 0.03347 0.01182 0.05038 142 6PX -0.21201 0.94964 -0.32899 0.26172 0.86345 143 6PY -0.09460 0.57541 -0.24070 0.45274 0.10449 144 6PZ -0.23492 1.45713 -0.53984 -0.37387 -0.68600 145 7D 0 0.01852 -0.01076 0.01664 -0.00313 -0.00087 146 7D+1 0.01770 -0.00225 -0.00681 -0.01183 -0.03181 147 7D-1 -0.03676 0.00772 0.00031 -0.01274 -0.02445 148 7D+2 0.02348 -0.00408 -0.00651 -0.00362 0.00303 149 7D-2 -0.02350 0.00828 -0.00796 0.00550 0.01721 150 8D 0 0.00710 0.00003 0.00238 0.00172 -0.00057 151 8D+1 0.00517 0.00074 -0.00056 -0.00377 -0.00855 152 8D-1 -0.01191 -0.00170 -0.00082 -0.00099 -0.00312 153 8D+2 0.00679 0.00100 -0.00015 0.00338 0.00331 154 8D-2 -0.00817 -0.00054 -0.00148 0.00371 0.00172 155 8 C 1S 0.00001 0.00025 0.00070 -0.00182 0.00570 156 2S 0.00022 -0.00053 -0.00183 0.02211 -0.01899 157 3S -0.00190 -0.00247 -0.00429 -0.00154 -0.07958 158 4PX -0.00794 0.01846 -0.09353 -0.10362 -0.05152 159 4PY -0.00460 0.00950 -0.05854 0.07542 -0.01211 160 4PZ -0.01157 0.02486 -0.14086 0.03807 0.04249 161 5PX 0.00468 0.06901 -0.04215 -0.12565 -0.04926 162 5PY 0.00268 0.04053 -0.02704 -0.05623 0.08720 163 5PZ 0.00903 0.09871 -0.06874 0.10502 0.00031 164 9 O 1S -0.00001 -0.00006 -0.00024 -0.01861 0.01419 165 2S 0.00000 -0.00002 0.00052 0.05555 -0.04308 166 3S 0.00001 0.00104 0.00190 0.06785 -0.04471 167 4PX -0.01655 -0.02828 0.00455 0.00250 -0.00869 168 4PY -0.01089 -0.01574 0.00370 -0.02105 0.03105 169 4PZ -0.02522 -0.03942 0.00813 0.00836 -0.00885 170 5PX -0.00971 -0.03086 0.00990 0.02320 0.01267 171 5PY -0.00632 -0.01728 0.00712 -0.04260 0.03472 172 5PZ -0.01552 -0.04392 0.01656 0.00272 -0.02423 96 97 98 99 100 V V V V V EIGENVALUES -- 0.05686 0.06559 0.07054 0.07182 0.07728 1 1 Cu 1S 0.00025 0.00090 0.00228 -0.00162 0.00221 2 2S 0.00677 0.05862 0.03711 -0.02081 0.01876 3 3S -0.09133 1.03981 0.50146 -0.14563 0.04975 4 4PX -0.02291 0.01445 -0.00245 -0.02690 -0.00896 5 4PY -0.02373 -0.02114 0.02742 -0.01578 0.01299 6 4PZ 0.02154 0.00256 0.01483 -0.05296 -0.01716 7 5PX 0.14778 -0.09278 0.01218 0.14663 0.05451 8 5PY 0.12930 0.11746 -0.13971 0.04018 -0.11680 9 5PZ -0.14439 -0.07235 -0.07803 0.31214 0.10912 10 6PX -1.35557 0.12370 0.55468 -0.85531 1.23502 11 6PY -1.62829 -1.51089 0.09710 0.11447 -1.13734 12 6PZ 1.68153 0.79805 0.29318 -1.21354 -0.75497 13 7D 0 -0.04969 -0.00713 0.00077 0.01349 0.00274 14 7D+1 0.02571 -0.01366 -0.01453 0.00704 -0.00840 15 7D-1 -0.00180 -0.01478 -0.01592 0.02751 0.00521 16 7D+2 -0.02508 -0.00598 -0.00196 0.01783 -0.00592 17 7D-2 0.00492 0.00978 -0.01193 0.01075 -0.01184 18 8D 0 -0.00819 0.00035 -0.00174 0.00338 0.00020 19 8D+1 0.00325 -0.00255 -0.00371 0.00116 0.00025 20 8D-1 -0.00004 -0.00185 -0.00295 0.00752 -0.00084 21 8D+2 -0.00430 -0.00267 0.00382 0.00256 0.00001 22 8D-2 0.00186 0.00084 -0.00015 0.00406 -0.00265 23 2 Cu 1S 0.00003 0.00056 0.00087 -0.00005 0.00007 24 2S 0.00100 -0.10345 -0.03820 0.00001 -0.02739 25 3S 0.00619 -1.56571 -0.27812 0.00959 -0.51847 26 4PX -0.01980 0.02594 0.03922 0.03088 -0.01022 27 4PY -0.01348 0.03337 -0.01970 0.01868 0.03307 28 4PZ -0.02969 -0.03080 -0.01909 0.04517 -0.00807 29 5PX 0.10708 -0.10213 -0.26683 -0.21139 0.04359 30 5PY 0.07499 -0.18602 0.11522 -0.12719 -0.18705 31 5PZ 0.16096 0.14083 0.13775 -0.30639 0.05649 32 6PX 2.69991 -1.99574 2.87017 0.61278 1.79352 33 6PY 1.71809 3.29358 -1.52979 0.27482 -0.40292 34 6PZ 4.05929 0.03180 -1.36015 0.80312 -1.01085 35 7D 0 0.04700 0.01982 -0.02959 0.04285 0.00136 36 7D+1 -0.00405 -0.00393 0.01892 -0.02290 0.01424 37 7D-1 -0.01749 0.01385 -0.01213 0.01568 0.01301 38 7D+2 -0.00320 0.02855 -0.04671 -0.03050 0.00221 39 7D-2 -0.02888 0.01988 -0.03655 -0.01345 -0.00748 40 8D 0 0.00966 0.00405 -0.00478 0.00699 0.00241 41 8D+1 0.00017 -0.00130 0.00095 -0.00565 0.00394 42 8D-1 -0.00520 0.00019 -0.00432 0.00571 0.00223 43 8D+2 0.00084 0.00392 -0.00785 -0.00761 0.00105 44 8D-2 -0.00667 0.00594 -0.00419 -0.00078 0.00189 45 3 Cu 1S -0.00031 0.00097 0.00221 0.00166 0.00215 46 2S -0.00868 0.05762 0.03629 0.02062 0.01688 47 3S 0.07025 0.99017 0.48768 0.12509 0.00772 48 4PX 0.01900 0.01059 -0.02181 -0.03839 0.00668 49 4PY 0.02161 -0.02256 0.01450 -0.02273 0.02326 50 4PZ -0.02638 -0.00421 -0.01437 -0.04241 0.00502 51 5PX -0.13688 -0.01801 0.11202 0.21146 -0.03210 52 5PY -0.12200 0.15906 -0.07216 0.16991 -0.17480 53 5PZ 0.15664 0.04523 0.07350 0.21097 -0.01261 54 6PX 1.41705 -0.04509 -0.01734 -0.54856 1.62277 55 6PY 1.59737 -1.63678 -0.28335 -0.94856 -0.86270 56 6PZ -1.62371 0.44303 -0.54688 -0.94536 -0.26302 57 7D 0 -0.02366 -0.00037 -0.01796 -0.01722 -0.01368 58 7D+1 -0.01244 -0.01337 -0.01522 -0.01339 0.00220 59 7D-1 0.01629 -0.01878 -0.00406 -0.01579 -0.00184 60 7D+2 0.04013 -0.00602 -0.00477 -0.02594 0.00724 61 7D-2 0.03347 0.00483 0.00089 -0.00464 -0.00637 62 8D 0 -0.00422 -0.00197 0.00020 -0.00449 -0.00216 63 8D+1 -0.00179 -0.00092 -0.00622 -0.00463 -0.00024 64 8D-1 0.00384 -0.00371 0.00036 -0.00163 0.00136 65 8D+2 0.00586 -0.00053 0.00049 -0.00703 -0.00071 66 8D-2 0.00530 0.00115 0.00020 -0.00122 -0.00050 67 4 Cu 1S -0.00167 0.00078 -0.00256 -0.00079 -0.00090 68 2S -0.09667 0.00581 -0.01352 0.02901 -0.05873 69 3S -1.53930 -0.19745 -0.54555 0.59538 -0.45653 70 4PX -0.00335 -0.00615 0.01328 -0.01678 0.03648 71 4PY 0.01537 0.00686 -0.01651 0.00866 -0.01255 72 4PZ 0.01530 0.04746 -0.02423 -0.02018 0.02449 73 5PX 0.05575 0.04912 -0.05013 0.04396 -0.22095 74 5PY -0.04985 0.03020 0.16700 -0.11870 0.06088 75 5PZ -0.01824 -0.24997 0.17586 0.03838 -0.16425 76 6PX -0.02638 0.86535 -1.27187 -1.74548 -2.00023 77 6PY -1.43226 -1.32141 -0.51120 0.99710 0.62502 78 6PZ -0.51113 -0.98968 -0.26334 0.94589 1.67192 79 7D 0 0.00632 -0.03064 0.04069 -0.03932 -0.01115 80 7D+1 0.00831 -0.00023 -0.01070 -0.00190 -0.00897 81 7D-1 0.02931 -0.00186 0.00595 -0.03164 -0.01983 82 7D+2 0.02348 -0.02103 0.02317 -0.03315 0.02403 83 7D-2 -0.03494 0.00462 0.02292 -0.00452 -0.01909 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104 7D+2 0.01213 -0.03519 0.01873 -0.01081 -0.00147 105 7D-2 -0.01667 -0.02443 -0.01467 0.00043 0.03610 106 8D 0 0.00348 -0.00397 -0.00374 -0.00352 0.00235 107 8D+1 0.00061 0.00572 -0.00622 -0.00112 0.00271 108 8D-1 -0.00289 -0.00060 0.00167 0.00329 -0.00153 109 8D+2 0.00114 -0.00795 0.00308 -0.00137 -0.00153 110 8D-2 -0.00297 -0.00574 -0.00684 0.00299 0.00434 111 6 Cu 1S 0.00153 0.00080 -0.00239 0.00075 -0.00100 112 2S 0.09747 0.00372 -0.01318 -0.03070 -0.05762 113 3S 1.56149 -0.22541 -0.52675 -0.62964 -0.42619 114 4PX 0.02026 -0.04446 0.03123 -0.00504 0.00004 115 4PY -0.00474 -0.01782 -0.00453 -0.02347 -0.03520 116 4PZ 0.00939 -0.00833 0.00240 -0.01375 -0.02804 117 5PX -0.06028 0.21711 -0.22368 -0.03715 0.02009 118 5PY 0.04774 0.13874 0.05438 0.13004 0.20999 119 5PZ 0.01379 -0.00748 -0.07725 -0.01961 0.18327 120 6PX -0.84375 1.67082 -0.16826 1.77364 -2.55490 121 6PY 0.89047 -0.85591 0.18182 -0.90572 0.37927 122 6PZ -0.84529 0.17941 1.40054 -0.70953 0.87038 123 7D 0 0.01154 0.00907 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5PZ 0.06539 -0.01026 -0.05472 -0.04361 -0.11150 10 6PX 1.91034 1.98355 -3.01100 1.17900 -1.01516 11 6PY -1.18709 -1.01471 1.11706 -0.19993 1.66421 12 6PZ -1.07544 0.92848 -1.44287 -0.08705 -1.80384 13 7D 0 0.01805 0.00200 -0.00163 -0.00193 -0.00146 14 7D+1 0.00930 -0.00960 0.00010 0.00958 -0.00823 15 7D-1 0.00889 0.01162 0.01605 -0.00455 -0.00813 16 7D+2 -0.03447 -0.01531 0.00025 0.01114 -0.02270 17 7D-2 0.00070 0.01930 0.02003 0.00113 0.01073 18 8D 0 0.00185 0.00310 -0.00122 -0.00195 -0.00205 19 8D+1 0.00034 -0.00076 0.00027 0.00239 -0.00520 20 8D-1 0.00106 0.00216 -0.00056 -0.00060 -0.00161 21 8D+2 -0.00207 -0.00173 0.00007 0.00546 -0.00559 22 8D-2 0.00037 0.00535 -0.00030 0.00401 -0.00038 23 2 Cu 1S -0.00010 0.00242 0.00004 0.00005 0.00034 24 2S -0.00229 0.02435 -0.00034 0.00028 -0.00697 25 3S -0.04309 0.47063 -0.01546 -0.00051 -0.51370 26 4PX 0.01068 -0.01420 -0.00578 -0.00976 0.01764 27 4PY 0.00656 -0.00440 -0.00315 -0.00501 0.00706 28 4PZ 0.01369 0.01259 -0.00846 -0.01388 -0.01370 29 5PX -0.06467 0.10323 0.05678 0.09215 -0.12401 30 5PY -0.03775 0.01111 0.03351 0.04785 0.01795 31 5PZ -0.08178 -0.08106 0.08294 0.13119 0.06620 32 6PX -0.32343 -0.46657 -0.65066 -1.16818 7.27572 33 6PY -0.26310 0.54194 -0.43881 -0.66076 -4.65579 34 6PZ -0.61495 -0.05764 -1.09012 -1.64485 -2.62271 35 7D 0 0.01801 0.01178 0.00605 -0.01139 0.00089 36 7D+1 -0.00611 -0.02431 0.00679 0.01044 0.01532 37 7D-1 0.00329 -0.00394 -0.01309 -0.01147 -0.02228 38 7D+2 -0.01028 0.02266 0.00922 0.01328 -0.03030 39 7D-2 -0.00856 0.02166 -0.00851 0.00100 0.01459 40 8D 0 0.00492 0.00152 0.00265 0.00009 0.00352 41 8D+1 -0.00228 -0.00537 0.00145 0.00202 0.00459 42 8D-1 0.00183 -0.00305 -0.00350 -0.00342 -0.00132 43 8D+2 -0.00330 0.00210 0.00206 0.00254 -0.00180 44 8D-2 -0.00178 0.00453 -0.00264 -0.00141 0.00628 45 3 Cu 1S 0.00050 -0.00267 -0.00066 -0.00195 0.00122 46 2S 0.05837 -0.04200 0.02528 -0.02192 0.00265 47 3S 1.60709 -0.61860 1.17428 -0.20627 -0.05212 48 4PX -0.01375 -0.00438 0.01974 0.04191 0.00193 49 4PY 0.00770 0.00003 -0.00776 -0.03606 -0.02268 50 4PZ 0.00121 0.00489 -0.00435 -0.03995 -0.02160 51 5PX 0.10807 0.01594 -0.11624 -0.31823 -0.00682 52 5PY -0.05166 0.03387 0.04762 0.27741 0.18770 53 5PZ 0.00181 -0.05683 0.07224 0.33716 0.15310 54 6PX -2.15286 0.20648 0.48332 -0.64909 0.65241 55 6PY 1.11831 -1.90031 -2.65472 0.50583 2.68368 56 6PZ 0.84715 -1.21227 -2.17235 0.81886 0.27584 57 7D 0 0.01441 0.00827 -0.01895 -0.00763 -0.00358 58 7D+1 -0.03551 0.00728 -0.00878 0.00345 0.00320 59 7D-1 0.01721 -0.02155 0.00809 -0.01190 -0.02613 60 7D+2 0.00056 0.01174 -0.01338 0.00592 -0.00717 61 7D-2 -0.00598 0.00139 -0.00041 -0.00251 0.00439 62 8D 0 0.00081 0.00225 -0.00038 -0.00642 -0.00310 63 8D+1 -0.00285 0.00272 0.00061 0.00237 -0.00154 64 8D-1 0.00143 -0.00318 -0.00012 -0.00284 -0.00719 65 8D+2 -0.00098 0.00315 0.00097 0.00049 -0.00109 66 8D-2 -0.00105 0.00326 0.00069 -0.00137 -0.00210 67 4 Cu 1S -0.00070 -0.00030 -0.00131 0.00129 0.00121 68 2S -0.01458 0.07107 -0.04318 0.00939 -0.00853 69 3S -0.47969 0.24372 -1.26451 -0.07754 0.65176 70 4PX -0.01642 -0.03939 0.01744 0.01907 -0.01793 71 4PY 0.01301 0.00630 -0.00965 -0.02262 0.00915 72 4PZ 0.00444 -0.01033 -0.00970 -0.01759 0.00448 73 5PX 0.11341 0.32403 -0.08885 -0.12159 0.05838 74 5PY -0.05988 0.08232 0.11208 0.17932 -0.12770 75 5PZ -0.02708 0.11286 0.10798 0.15263 -0.09601 76 6PX 3.08427 -2.40718 1.91079 0.56892 -1.79871 77 6PY -1.18916 -0.67006 6.41341 -2.87911 2.99478 78 6PZ -2.40024 -0.93017 2.88266 -2.11612 2.82149 79 7D 0 0.00968 -0.03795 -0.00211 0.00699 -0.01828 80 7D+1 -0.01380 0.03563 -0.01892 -0.01928 0.00466 81 7D-1 -0.00463 0.00670 -0.00698 -0.00086 0.00816 82 7D+2 -0.02495 -0.00020 0.01590 0.04366 0.00849 83 7D-2 0.00376 -0.00183 -0.04071 -0.02607 -0.01786 84 8D 0 -0.00056 -0.00480 0.00242 -0.00153 -0.00524 85 8D+1 -0.00065 0.00565 -0.00315 -0.00741 0.00089 86 8D-1 0.00043 -0.00444 0.00062 -0.00239 0.00276 87 8D+2 -0.00633 -0.00233 0.01038 0.01206 0.00341 88 8D-2 -0.00007 -0.00495 -0.00932 -0.01036 0.00389 89 5 Cu 1S -0.00009 0.00325 0.00003 0.00007 0.00113 90 2S 0.00044 0.00455 0.00095 0.00052 -0.00784 91 3S 0.00742 0.12050 0.03143 0.00090 -0.84629 92 4PX -0.00403 0.03095 0.02027 0.03781 0.01292 93 4PY -0.00187 0.01008 0.01233 0.02220 0.00394 94 4PZ -0.00276 -0.02615 0.02920 0.05577 -0.00924 95 5PX 0.02604 -0.19813 -0.13334 -0.28308 -0.06033 96 5PY 0.01460 -0.08517 -0.07997 -0.16786 -0.01381 97 5PZ 0.01986 0.17664 -0.18923 -0.41904 0.03616 98 6PX -1.95789 1.08231 0.10420 0.43662 -0.86417 99 6PY -1.15872 -0.60295 -0.00062 0.28489 -4.21823 100 6PZ -2.71737 -0.66231 0.20123 0.63898 2.27563 101 7D 0 -0.02826 0.00455 0.03029 0.00537 -0.00612 102 7D+1 0.00950 0.01057 0.00100 -0.00278 -0.01285 103 7D-1 -0.00239 0.00242 -0.01565 0.00217 -0.01028 104 7D+2 0.01245 -0.00092 0.00201 -0.00381 -0.00471 105 7D-2 0.01177 0.00741 -0.02004 -0.00105 -0.00331 106 8D 0 -0.00427 0.00016 0.00750 0.00641 -0.00328 107 8D+1 0.00142 -0.00124 -0.00156 -0.00225 0.00248 108 8D-1 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-0.15816 -0.33129 -0.42441 -0.09175 -0.31238 54 6PX 3.05505 -0.03874 -1.21914 0.94383 -0.29041 55 6PY 1.22059 0.57785 0.68907 1.26504 -1.60809 56 6PZ -2.23243 0.65008 0.88936 0.03130 0.19804 57 7D 0 0.01196 -0.01127 -0.01761 -0.01267 -0.02054 58 7D+1 -0.01205 0.00732 0.01897 -0.01040 -0.01332 59 7D-1 -0.00029 0.03027 -0.03265 -0.00776 0.03165 60 7D+2 -0.00217 -0.01017 0.00126 -0.03929 0.02095 61 7D-2 0.00211 -0.01196 0.01332 -0.00810 0.03053 62 8D 0 0.00621 -0.00102 -0.00233 -0.00245 -0.00242 63 8D+1 -0.00214 0.00067 0.00172 -0.00454 -0.00246 64 8D-1 -0.00037 0.00401 -0.00319 -0.00162 0.00335 65 8D+2 -0.00406 -0.00370 0.00140 -0.00465 0.00131 66 8D-2 -0.00070 -0.00355 0.00214 -0.00353 0.00357 67 4 Cu 1S 0.00011 0.00089 -0.00400 0.00190 0.00670 68 2S -0.00797 0.01525 -0.06825 0.09671 0.08774 69 3S -0.25606 -0.00094 -0.42374 2.33011 0.97980 70 4PX 0.01931 0.01592 -0.02496 -0.02031 0.00553 71 4PY -0.00433 0.02237 -0.02946 0.02474 0.01637 72 4PZ -0.02231 0.02274 0.00927 -0.04495 -0.01771 73 5PX -0.17520 -0.13419 0.24182 0.12867 0.01132 74 5PY -0.01363 -0.22859 0.26405 -0.28033 -0.16277 75 5PZ 0.18455 -0.15406 -0.15229 0.35518 0.22244 76 6PX 1.70640 -0.84929 0.56623 -1.26565 -0.65932 77 6PY -3.12100 0.80459 0.01322 -0.21759 0.27526 78 6PZ -1.81899 1.63984 0.23370 -1.55532 -1.11831 79 7D 0 0.00368 -0.00899 0.04912 -0.04472 -0.02584 80 7D+1 -0.02065 0.00089 -0.01174 -0.05008 -0.03146 81 7D-1 -0.01896 -0.01546 -0.00239 0.01232 0.07245 82 7D+2 0.00726 -0.05287 0.05676 -0.04719 -0.03853 83 7D-2 0.01539 0.03242 -0.07242 0.03971 0.02110 84 8D 0 -0.00151 -0.00353 0.01146 -0.01035 -0.00834 85 8D+1 -0.00306 0.00008 -0.00194 -0.01012 -0.00897 86 8D-1 -0.00656 -0.00066 -0.00178 0.00516 0.02011 87 8D+2 -0.00112 -0.01375 0.02130 -0.01625 -0.01500 88 8D-2 0.00357 0.01238 -0.02071 0.00993 0.00519 89 5 Cu 1S 0.00000 -0.00164 -0.00753 0.00029 -0.00126 90 2S 0.00048 -0.02499 -0.02913 0.00038 -0.00315 91 3S 0.03094 -0.53473 0.53009 -0.02328 -0.20647 92 4PX 0.02195 0.00962 -0.01674 0.04175 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0.01656 -0.07921 -0.09340 0.08691 113 3S 0.21436 -0.00005 -0.61921 -2.32192 0.93120 114 4PX -0.02765 -0.01950 -0.01068 -0.01946 0.01226 115 4PY -0.00133 -0.00006 -0.02291 -0.04761 0.01716 116 4PZ 0.00782 -0.03024 0.03321 -0.01557 -0.01339 117 5PX 0.21460 0.14605 0.15946 0.13085 -0.13809 118 5PY 0.04172 -0.04779 0.23121 0.43079 -0.21572 119 5PZ -0.10882 0.26204 -0.29579 0.05608 0.07362 120 6PX -3.09955 -2.00706 -0.05536 -0.84213 0.58431 121 6PY 2.01861 0.08789 -0.38890 -1.08589 0.95118 122 6PZ -0.46984 -0.13856 -0.61376 -1.43724 0.53917 123 7D 0 -0.00182 0.00627 -0.05930 -0.01570 0.01795 124 7D+1 0.02516 0.02339 -0.02805 0.00969 0.03581 125 7D-1 0.01107 -0.05784 0.08390 0.07765 -0.04735 126 7D+2 -0.00449 -0.02699 0.02859 -0.01610 0.04628 127 7D-2 -0.01750 0.00938 0.01263 0.03257 -0.05053 128 8D 0 -0.00081 0.00544 -0.01333 -0.00283 0.00391 129 8D+1 0.00504 0.00777 -0.01167 -0.00229 0.01124 130 8D-1 0.00422 -0.01657 0.02741 0.02078 -0.01626 131 8D+2 0.00286 -0.00454 0.00723 -0.00304 0.01131 132 8D-2 -0.00318 0.00171 0.00313 0.00901 -0.01567 133 7 Cu 1S 0.00002 0.00186 0.00545 -0.00025 0.00568 134 2S -0.00085 0.03181 0.07707 -0.00304 0.03513 135 3S -0.01892 0.50295 1.68093 -0.06567 0.05631 136 4PX -0.01199 0.00858 0.04232 0.00037 -0.01538 137 4PY -0.00545 0.07181 -0.03523 0.00274 0.02284 138 4PZ -0.01979 -0.03497 -0.01391 0.00325 0.00035 139 5PX 0.10666 -0.06417 -0.34115 -0.07113 0.12804 140 5PY 0.04642 -0.60880 0.32138 -0.06930 -0.18519 141 5PZ 0.17343 0.29053 0.09288 -0.12592 -0.00990 142 6PX -2.59045 0.87757 1.69263 -0.51437 -0.11202 143 6PY -1.53423 1.97873 -1.55581 -0.20329 1.04890 144 6PZ -3.82916 -1.29681 -0.58250 -0.61154 -0.41493 145 7D 0 0.00135 0.02228 0.01518 0.02154 0.02622 146 7D+1 -0.00602 0.03752 0.06740 0.00380 0.02889 147 7D-1 0.01030 0.03413 0.00855 -0.02496 0.02980 148 7D+2 -0.00823 0.01667 -0.03100 0.01244 0.02537 149 7D-2 0.00439 0.00927 0.01080 -0.02161 0.01372 150 8D 0 -0.00426 0.00645 0.00467 0.00696 0.00514 151 8D+1 -0.00075 0.01211 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0.00331 0.03085 -0.07102 0.04602 0.05669 172 5PZ -0.00057 -0.02474 0.03599 0.10343 0.01050 111 112 113 114 115 V V V V V EIGENVALUES -- 0.18853 0.21695 0.22318 0.22501 0.23005 1 1 Cu 1S 0.00840 0.00226 -0.00724 0.01598 -0.00497 2 2S 0.04858 0.03958 -0.04062 0.09926 -0.09425 3 3S 0.62150 0.60593 0.53799 0.79968 -2.68495 4 4PX 0.02183 0.03969 0.04511 0.03712 -0.02324 5 4PY 0.02639 0.00272 0.00164 -0.00318 -0.03820 6 4PZ -0.01100 0.01383 -0.02747 0.04536 -0.05169 7 5PX -0.30007 -0.62816 -1.10103 -0.79284 0.28791 8 5PY -0.39109 0.01061 -0.18162 0.18574 0.70928 9 5PZ 0.15208 -0.16048 0.57699 -0.75156 1.09492 10 6PX 0.07881 0.87220 1.85018 0.53366 0.21448 11 6PY 0.27958 -0.49965 -0.04187 -0.46501 0.70358 12 6PZ -0.46056 -0.13930 -1.01248 0.64957 0.02163 13 7D 0 -0.00985 -0.01705 -0.10053 0.07520 -0.01963 14 7D+1 0.00567 0.02818 0.05460 0.07217 -0.04075 15 7D-1 -0.02417 -0.00047 -0.01286 0.03335 -0.03113 16 7D+2 -0.03665 0.01063 0.05076 0.04285 0.01456 17 7D-2 0.05417 0.02291 0.06276 0.04054 0.00957 18 8D 0 -0.00326 -0.00426 -0.03018 0.00576 -0.01500 19 8D+1 0.00318 0.00451 0.01584 0.00668 0.00303 20 8D-1 0.00164 -0.00090 -0.00446 0.00109 -0.01623 21 8D+2 -0.00558 0.00966 0.01174 0.00818 -0.00470 22 8D-2 0.00461 0.00377 0.01931 0.01647 0.00371 23 2 Cu 1S 0.00041 -0.00587 -0.00148 -0.02392 -0.00821 24 2S 0.00256 -0.05591 -0.00439 -0.07298 0.06520 25 3S 0.02868 -1.78988 0.18715 3.52950 5.64004 26 4PX -0.00375 0.04199 -0.06079 -0.05159 0.04750 27 4PY -0.00184 -0.04314 -0.03715 0.04566 -0.02673 28 4PZ -0.00470 -0.00934 -0.08906 0.02461 -0.01733 29 5PX 0.01072 -0.83235 0.99809 0.76565 -0.94646 30 5PY 0.00107 0.96982 0.59359 -1.36345 0.02664 31 5PZ 0.00648 0.14870 1.50604 -0.09851 0.56521 32 6PX -0.20162 1.89789 -1.85908 -1.63613 0.93698 33 6PY -0.11079 -0.75254 -1.13897 0.83657 -1.34709 34 6PZ -0.21835 -0.91240 -2.70916 1.00815 0.00341 35 7D 0 -0.03574 0.00998 0.06684 -0.05208 0.02505 36 7D+1 0.00067 -0.03228 -0.02387 -0.06206 0.03175 37 7D-1 0.01593 -0.02079 -0.00079 -0.01640 0.07351 38 7D+2 -0.00039 0.01468 -0.02321 -0.00294 0.06002 39 7D-2 0.02309 0.03173 -0.03309 -0.05608 -0.01086 40 8D 0 -0.00181 0.00813 0.02430 -0.02458 -0.00300 41 8D+1 -0.00085 -0.00841 -0.00614 -0.02273 -0.00754 42 8D-1 0.00211 0.00324 -0.00604 -0.02123 -0.00649 43 8D+2 -0.00089 0.01525 -0.00573 -0.01826 -0.00067 44 8D-2 0.00158 0.01132 -0.01379 -0.01926 0.00049 45 3 Cu 1S -0.00826 0.00210 0.00795 0.01534 -0.00510 46 2S -0.04746 0.03971 0.04533 0.09443 -0.09677 47 3S -0.56684 0.70085 -0.49837 0.79569 -2.80949 48 4PX -0.00873 0.00608 -0.04189 -0.01674 0.04820 49 4PY -0.01569 -0.02000 -0.00426 -0.03756 0.00405 50 4PZ 0.02812 -0.04009 0.02848 -0.04122 0.05047 51 5PX 0.11837 -0.16447 0.87476 0.12922 -1.08820 52 5PY 0.23852 0.34222 0.14297 0.76601 -0.08998 53 5PZ -0.39738 0.62474 -0.80685 0.77722 -0.85260 54 6PX -0.30472 0.76882 -1.63660 -0.02196 -0.13808 55 6PY -0.35555 -0.70838 0.04209 -0.83394 0.47737 56 6PZ 0.12122 -0.50860 1.20405 -0.45038 -0.59026 57 7D 0 -0.02826 0.04579 -0.11574 0.05175 0.00489 58 7D+1 -0.01022 0.00359 0.03382 0.06101 -0.05562 59 7D-1 0.04874 0.00980 -0.00570 0.06485 -0.01976 60 7D+2 0.02470 -0.01331 0.05579 0.02118 -0.00456 61 7D-2 -0.02666 0.00219 0.03483 0.06135 0.00199 62 8D 0 -0.00417 0.01203 -0.03342 0.01713 0.00593 63 8D+1 -0.00462 -0.00395 0.00752 0.00161 -0.00982 64 8D-1 0.00471 0.00729 -0.00017 0.00205 -0.00722 65 8D+2 0.00296 -0.00132 0.01668 0.00132 -0.02014 66 8D-2 0.00114 0.00078 0.00950 0.01149 -0.00168 67 4 Cu 1S 0.01044 -0.00867 0.00324 0.02444 0.03806 68 2S 0.02213 -0.08269 0.02073 0.13774 0.27687 69 3S -1.86543 -0.24473 -0.38989 -0.67018 0.26328 70 4PX -0.08811 -0.07281 0.00409 0.01318 0.00198 71 4PY -0.00365 -0.01444 0.00164 -0.02527 0.03312 72 4PZ 0.04044 0.01496 -0.01806 -0.03306 0.01710 73 5PX 1.42996 1.13206 -0.15993 0.01912 0.48306 74 5PY 0.25397 0.50699 -0.16796 0.80951 0.34349 75 5PZ -0.44689 -0.39464 0.47879 0.56109 -0.08327 76 6PX -1.94755 -1.91032 0.36935 0.20469 -0.45958 77 6PY 0.34042 0.17972 -0.40909 -1.19397 -0.12545 78 6PZ 1.42769 0.64554 -0.66696 -0.57736 0.44592 79 7D 0 0.05696 0.08110 -0.04968 0.00131 -0.02698 80 7D+1 -0.05574 -0.00325 -0.00110 -0.00301 -0.09038 81 7D-1 -0.00115 -0.01418 0.02486 -0.02376 -0.02179 82 7D+2 0.04136 -0.02261 0.01776 0.01052 -0.05219 83 7D-2 -0.02068 -0.02594 -0.01172 -0.04054 -0.01626 84 8D 0 0.02013 0.02441 -0.01146 0.01303 0.01956 85 8D+1 -0.01831 -0.00260 -0.00100 -0.00236 -0.01054 86 8D-1 -0.00128 -0.00799 0.00802 0.00983 0.00890 87 8D+2 0.00896 0.00514 0.00752 0.02806 0.01103 88 8D-2 -0.01952 -0.01304 -0.00202 -0.03484 -0.03321 89 5 Cu 1S 0.00033 -0.00959 -0.00026 0.00632 0.00198 90 2S 0.00288 -0.04874 -0.00568 -0.03176 -0.11480 91 3S 0.01665 1.30682 -0.03031 -1.37371 -2.47710 92 4PX 0.04113 0.00429 0.00298 -0.03131 -0.06005 93 4PY 0.02610 -0.02890 0.00382 0.03964 0.00434 94 4PZ 0.05690 0.01049 0.00871 0.00374 0.03914 95 5PX -0.59186 -0.21965 -0.03908 0.53861 0.97973 96 5PY -0.37476 0.78601 -0.05808 -1.13485 -0.06101 97 5PZ -0.82470 -0.20799 -0.10291 0.13424 -0.63207 98 6PX 1.09079 -0.15048 0.08146 0.41938 0.04109 99 6PY 0.69201 -1.32348 0.04676 1.04757 -0.67012 100 6PZ 1.55177 0.70393 0.10543 -0.76244 0.26821 101 7D 0 -0.08746 -0.05379 0.01664 0.03310 -0.01848 102 7D+1 0.03918 -0.03809 0.02298 -0.00596 0.06305 103 7D-1 -0.02453 -0.03228 -0.04725 -0.01344 -0.00819 104 7D+2 0.05390 -0.03973 0.02982 0.01549 -0.07015 105 7D-2 0.03139 -0.05646 -0.02706 0.06363 -0.02314 106 8D 0 -0.02062 -0.01552 0.00555 0.02471 0.00180 107 8D+1 0.00934 0.00363 -0.00084 -0.01066 -0.00042 108 8D-1 -0.00581 0.00241 -0.00174 -0.00830 -0.00591 109 8D+2 0.01279 -0.01167 0.00001 0.01939 -0.00416 110 8D-2 0.00719 -0.02452 -0.00186 0.04356 0.00656 111 6 Cu 1S -0.01118 -0.00818 0.00026 0.02273 0.03711 112 2S -0.02880 -0.08007 0.00067 0.12698 0.27561 113 3S 1.82257 -0.32517 0.30853 -0.53107 0.53282 114 4PX 0.07107 -0.03495 -0.01486 0.04152 -0.02545 115 4PY -0.00882 0.00561 -0.00894 -0.00539 0.01461 116 4PZ -0.06623 0.06564 0.00293 0.00953 -0.02278 117 5PX -0.90722 0.57534 0.36965 -0.73896 0.15528 118 5PY 0.09887 0.20313 0.35589 0.26586 0.15677 119 5PZ 1.23257 -1.13289 -0.23126 -0.48666 -0.50507 120 6PX 2.15525 -1.29664 -0.85330 0.99425 -0.47193 121 6PY -0.26327 0.42004 0.07144 -0.65171 -0.10455 122 6PZ -1.19193 1.40498 0.09981 0.53332 0.30468 123 7D 0 0.04237 -0.06467 -0.03038 -0.02816 -0.04839 124 7D+1 0.04032 0.02459 0.01207 -0.02445 -0.04566 125 7D-1 -0.01609 0.00793 -0.01131 0.02255 -0.08199 126 7D+2 -0.06047 0.01057 -0.00388 -0.01609 0.00617 127 7D-2 -0.03408 0.04945 0.05183 -0.00965 -0.03325 128 8D 0 0.02565 -0.02020 -0.01043 -0.01765 -0.02899 129 8D+1 0.01116 -0.00267 0.00335 -0.00968 -0.00344 130 8D-1 -0.00843 0.01228 0.00006 0.03667 0.02124 131 8D+2 -0.01715 0.00435 -0.00156 0.01613 0.01737 132 8D-2 -0.00610 0.01606 0.01249 -0.00851 -0.00498 133 7 Cu 1S 0.00007 -0.00137 -0.00050 -0.00953 0.00575 134 2S 0.00087 -0.00539 -0.00801 -0.15497 -0.00991 135 3S -0.06358 -0.50213 -0.13340 -2.78340 1.41391 136 4PX -0.00276 -0.00881 0.05843 0.04908 0.01769 137 4PY -0.00309 0.07454 0.03526 -0.00731 -0.02964 138 4PZ -0.00351 -0.03066 0.07975 -0.03447 -0.00175 139 5PX 0.04857 0.09756 -1.03983 -0.78416 -0.31089 140 5PY 0.06272 -1.37049 -0.64057 -0.01143 0.42332 141 5PZ 0.07833 0.60967 -1.41731 0.61175 0.06666 142 6PX -0.53827 -0.43061 1.87204 -0.79425 -0.02738 143 6PY -0.37801 2.69009 1.26752 0.05853 0.21420 144 6PZ -0.72622 -1.01051 2.81078 0.35669 -0.14380 145 7D 0 0.02994 -0.06119 0.04839 -0.01829 0.04979 146 7D+1 0.02484 0.00062 -0.01585 -0.06689 0.07006 147 7D-1 -0.05762 0.01547 -0.00310 -0.05251 0.01967 148 7D+2 0.03681 -0.03095 -0.01844 -0.00576 0.00410 149 7D-2 -0.03745 -0.09864 -0.02408 0.01340 0.05957 150 8D 0 0.00027 -0.01946 0.02511 -0.01298 0.00424 151 8D+1 0.00900 0.00294 -0.00713 -0.00230 0.03252 152 8D-1 -0.01552 -0.00007 -0.00075 -0.00687 0.01247 153 8D+2 0.01307 -0.01570 -0.01069 -0.01229 -0.00970 154 8D-2 -0.00589 -0.02765 -0.01375 -0.01402 -0.00403 155 8 C 1S -0.00184 -0.05305 -0.00134 -0.02173 0.03180 156 2S 0.00360 0.07607 -0.00023 0.00096 -0.09578 157 3S 0.02960 1.09951 0.03830 0.58344 -0.37908 158 4PX 0.08300 0.00292 -0.02460 0.01274 -0.00463 159 4PY 0.05422 0.04583 -0.01102 0.04377 0.03507 160 4PZ 0.12784 -0.02128 -0.03714 -0.02523 -0.00305 161 5PX 0.32340 -0.14040 -0.08129 0.32524 0.17981 162 5PY 0.19895 0.46805 0.01854 0.96303 1.12879 163 5PZ 0.46981 -0.10986 -0.17664 -0.58799 -0.56434 164 9 O 1S 0.00051 0.00500 -0.00241 -0.03182 -0.05208 165 2S -0.00168 -0.01293 0.00293 0.03655 0.06800 166 3S -0.00249 -0.02356 0.03995 0.53650 0.82488 167 4PX -0.02029 0.00946 0.00376 -0.01054 0.03034 168 4PY -0.01671 -0.02907 0.00635 0.05107 0.11429 169 4PZ -0.03269 0.00325 0.00306 -0.01260 -0.06740 170 5PX -0.07358 0.03197 0.02188 -0.04128 0.01195 171 5PY -0.04824 -0.11637 0.01664 0.04782 0.17475 172 5PZ -0.10770 0.02703 0.03135 0.00428 -0.08151 116 117 118 119 120 V V V V V EIGENVALUES -- 0.23849 0.26085 0.26329 0.27546 0.29452 1 1 Cu 1S -0.00573 -0.00093 -0.02303 0.00122 0.00221 2 2S -0.04636 0.01093 -0.00665 -0.10040 0.07611 3 3S -0.36808 2.07953 4.16537 -6.06520 2.69756 4 4PX -0.01986 0.01632 -0.00138 -0.00311 0.01669 5 4PY 0.00433 0.01976 0.03821 -0.07242 0.02804 6 4PZ -0.01408 0.00151 0.03350 -0.04413 0.02376 7 5PX 0.68062 -0.61901 -0.16574 0.18015 -0.70504 8 5PY -0.45505 -0.88892 -1.20194 2.09493 -0.89624 9 5PZ 0.56853 0.05678 -0.68594 1.14314 -0.82880 10 6PX -0.97900 -0.39262 -0.16244 -0.36233 -0.30962 11 6PY 1.17633 0.18817 -0.35905 0.43945 -0.31830 12 6PZ -0.70793 -0.73744 -0.49210 0.55170 0.07150 13 7D 0 -0.05536 -0.03649 -0.02088 0.03038 -0.01027 14 7D+1 0.02176 0.04339 0.00813 0.01750 0.00415 15 7D-1 -0.01782 -0.02054 0.06993 -0.09185 -0.00691 16 7D+2 -0.07785 -0.02327 -0.01596 0.04477 0.04062 17 7D-2 -0.07307 -0.01447 -0.02002 -0.00075 0.00354 18 8D 0 -0.02206 -0.02508 -0.02206 0.00588 0.00198 19 8D+1 -0.01506 0.01214 0.00759 -0.01150 0.01621 20 8D-1 -0.01168 0.00828 0.00596 -0.01581 0.01655 21 8D+2 -0.02836 -0.01032 -0.01936 0.02270 -0.00656 22 8D-2 -0.01691 0.01716 0.00811 -0.00720 0.01445 23 2 Cu 1S -0.00038 0.01336 -0.02953 -0.00078 0.00036 24 2S 0.00067 0.18512 -0.17236 -0.00434 -0.00229 25 3S 0.15671 7.56527 -2.69276 -0.05772 -0.11615 26 4PX -0.04016 0.04686 0.02924 -0.01704 0.01704 27 4PY -0.02113 0.05271 -0.04152 -0.01337 0.00922 28 4PZ -0.05506 -0.05373 -0.00112 -0.02784 0.02613 29 5PX 0.75988 -0.94368 -1.27996 0.43995 -0.96657 30 5PY 0.37253 -1.66163 0.67680 0.35171 -0.57029 31 5PZ 1.02389 1.32724 0.54756 0.76168 -1.49440 32 6PX -1.18260 0.51623 -0.05839 0.93607 0.18836 33 6PY -0.66306 -1.87448 -0.13830 0.56369 0.08712 34 6PZ -1.63751 0.38960 0.03753 1.36489 0.18436 35 7D 0 0.06009 -0.01619 0.02966 -0.00475 -0.09907 36 7D+1 -0.00355 -0.04272 -0.03322 -0.04830 0.01594 37 7D-1 -0.02362 0.00549 -0.02969 0.07685 0.02203 38 7D+2 -0.00382 0.02637 0.02912 -0.05714 0.02073 39 7D-2 -0.04074 -0.02833 0.06841 0.03507 0.05320 40 8D 0 0.01407 -0.01407 0.00672 0.00821 -0.02533 41 8D+1 -0.00158 -0.03796 -0.02638 -0.01775 0.00390 42 8D-1 -0.00441 -0.01621 -0.03799 0.02116 0.00892 43 8D+2 -0.00289 0.00533 -0.00447 -0.02132 0.00309 44 8D-2 -0.00999 -0.00854 0.03732 0.00670 0.01377 45 3 Cu 1S 0.00645 -0.00054 -0.02274 -0.00361 -0.00071 46 2S 0.04652 0.01062 -0.01140 0.09560 -0.07153 47 3S 0.23628 1.92074 3.78865 6.24222 -2.81967 48 4PX -0.00146 0.00048 -0.03745 -0.06152 0.02203 49 4PY -0.01857 0.00821 0.01101 0.03352 -0.00444 50 4PZ -0.01585 -0.02280 -0.02396 -0.05066 0.03343 51 5PX 0.01506 -0.05367 0.80015 1.60980 -0.69514 52 5PY 0.91114 -0.48053 -0.45268 -1.00954 0.05873 53 5PZ 0.41344 0.92705 0.83247 1.54408 -1.25142 54 6PX 0.17715 0.35933 0.42209 0.77522 0.06392 55 6PY -1.61142 0.65269 -0.01475 -0.17508 0.19244 56 6PZ -0.35094 0.38103 0.36571 0.07778 -0.41753 57 7D 0 0.05415 0.00638 0.00660 0.01316 -0.02005 58 7D+1 -0.02306 0.01386 0.03890 0.05332 0.02653 59 7D-1 0.02316 0.00378 0.00477 -0.03697 -0.02376 60 7D+2 0.07811 -0.06007 0.02720 0.04902 -0.00153 61 7D-2 0.07708 -0.02107 -0.05400 -0.07407 -0.00169 62 8D 0 0.01969 0.02553 0.01196 0.00813 -0.01744 63 8D+1 0.00712 0.00951 0.00914 0.02596 -0.02386 64 8D-1 0.02531 -0.01338 -0.01514 -0.01473 0.00208 65 8D+2 0.01849 -0.01109 -0.01199 -0.00396 -0.00286 66 8D-2 0.02343 -0.01382 -0.01545 -0.01082 0.00027 67 4 Cu 1S -0.02109 0.00166 0.02010 0.01309 0.01651 68 2S -0.08027 0.00700 0.10274 0.17519 0.20813 69 3S 2.61109 -0.00109 -3.11518 5.62213 6.27618 70 4PX -0.00175 -0.01953 0.03181 0.02448 0.04479 71 4PY 0.07616 0.02793 0.05871 -0.04158 -0.00680 72 4PZ 0.03118 0.02458 -0.00849 0.05420 0.08792 73 5PX -0.40421 0.02161 -0.74222 -0.49750 -1.51236 74 5PY -2.26312 -1.66528 -0.89659 1.66339 -0.97952 75 5PZ -0.75779 -0.24133 0.45970 -0.97148 -2.54218 76 6PX -0.41657 0.01408 -0.29489 0.03366 -0.45185 77 6PY 2.96907 0.50858 -0.35627 0.95965 0.08277 78 6PZ 1.29760 0.41086 0.23382 -0.49682 -0.97798 79 7D 0 0.00838 -0.02820 -0.04066 0.00704 0.04941 80 7D+1 0.00308 -0.02741 0.03097 0.03362 0.05486 81 7D-1 0.02810 0.07339 -0.06476 0.04506 0.00347 82 7D+2 0.00211 0.05052 -0.00508 -0.03807 0.01992 83 7D-2 0.06616 0.02896 0.01378 -0.03056 0.04419 84 8D 0 -0.00097 -0.02198 0.00005 -0.00034 0.01163 85 8D+1 0.01280 -0.01316 0.01867 0.00365 0.02912 86 8D-1 0.01897 0.02077 -0.00985 0.00612 -0.00057 87 8D+2 -0.01241 0.01121 0.03934 -0.01338 0.00002 88 8D-2 0.04547 0.03324 0.00311 -0.01797 0.02417 89 5 Cu 1S 0.00053 0.01155 -0.00742 -0.00092 0.00050 90 2S -0.00041 -0.02298 0.05064 -0.00381 -0.00121 91 3S -0.17278 -4.66264 5.09370 0.03653 -0.19220 92 4PX 0.01045 -0.04914 0.05769 0.02053 0.00786 93 4PY 0.00917 0.02080 -0.04949 0.01206 0.00633 94 4PZ 0.01869 0.02429 -0.01995 0.03123 0.01547 95 5PX -0.29990 1.43586 -1.57066 -0.54629 -0.35390 96 5PY -0.26463 -0.58136 1.33278 -0.29400 -0.25274 97 5PZ -0.52247 -0.72931 0.53883 -0.80389 -0.64594 98 6PX 0.65062 0.53980 -0.69586 -0.28440 -0.03414 99 6PY 0.40806 -0.78703 0.17395 -0.17778 -0.04975 100 6PZ 0.88130 -0.02595 0.43275 -0.38195 -0.06959 101 7D 0 -0.03812 0.00993 -0.04158 -0.03439 -0.07622 102 7D+1 0.01124 0.06146 0.01774 0.05145 0.00918 103 7D-1 0.00223 -0.01850 0.04549 -0.06239 0.02348 104 7D+2 0.01389 -0.05596 -0.01063 0.06177 0.00596 105 7D-2 0.02213 0.02737 -0.08957 -0.01364 0.04481 106 8D 0 -0.02208 0.00839 -0.01103 -0.01108 -0.01567 107 8D+1 0.01006 0.02500 -0.01335 0.00580 0.00954 108 8D-1 -0.00537 -0.00021 0.01090 -0.00399 -0.00642 109 8D+2 0.01320 -0.01219 0.01033 0.00765 0.01056 110 8D-2 0.01007 0.01260 -0.02453 0.00177 0.00379 111 6 Cu 1S 0.02238 0.00285 0.01882 -0.01000 -0.01648 112 2S 0.08834 0.01323 0.09671 -0.15182 -0.20203 113 3S -2.51508 0.11886 -2.82159 -5.52886 -5.96052 114 4PX 0.05563 -0.03931 0.00281 0.01859 0.04892 115 4PY -0.04495 0.01531 0.03548 0.06735 0.06251 116 4PZ 0.04418 -0.00407 -0.05170 0.00376 0.05314 117 5PX -1.28225 0.77734 -0.47631 -0.02200 -1.71423 118 5PY 1.24881 -1.12978 -0.55352 -1.93930 -0.99709 119 5PZ -1.67078 0.87839 0.89375 0.35195 -2.32424 120 6PX 2.40059 -0.49593 -0.10114 -0.08914 -0.57843 121 6PY -1.83623 0.18533 -0.30621 -0.96191 -0.67914 122 6PZ 1.41427 -0.35542 0.45842 0.44038 -0.55565 123 7D 0 -0.05388 0.05681 0.01889 0.02094 -0.03805 124 7D+1 -0.02500 -0.01214 -0.02276 -0.06814 -0.04335 125 7D-1 0.02331 0.01231 -0.00708 -0.01264 -0.03114 126 7D+2 -0.02920 0.07325 -0.07725 -0.00449 -0.00285 127 7D-2 -0.02611 -0.03886 0.00326 0.02822 -0.05931 128 8D 0 -0.03696 0.03674 0.01813 0.01625 -0.02183 129 8D+1 -0.02757 -0.00717 -0.01453 -0.01129 -0.02159 130 8D-1 0.02197 -0.01541 0.03451 0.00009 -0.00844 131 8D+2 -0.00699 0.01988 -0.00642 0.00367 0.00857 132 8D-2 -0.01138 -0.01214 0.01067 0.01228 -0.02063 133 7 Cu 1S 0.00011 0.01952 -0.00654 -0.00127 -0.00158 134 2S -0.00015 0.00069 -0.13089 -0.01354 -0.00596 135 3S 0.05702 -6.82902 -4.29774 -0.23033 0.12764 136 4PX -0.03161 0.05485 0.04111 -0.00380 0.03120 137 4PY -0.02167 0.00136 -0.02382 -0.00649 0.01867 138 4PZ -0.04633 -0.03797 -0.01806 -0.01265 0.04566 139 5PX 0.60824 -1.72248 -1.09677 0.53291 -1.24676 140 5PY 0.41073 -0.27184 0.01939 0.40382 -0.77765 141 5PZ 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-0.00866 -0.02905 0.00399 47 3S 1.42906 -2.80268 0.78538 2.09288 0.08467 48 4PX -0.01842 0.02817 0.00121 -0.00828 -0.00339 49 4PY 0.01487 -0.00042 0.01018 0.01019 0.00152 50 4PZ -0.00999 0.03271 0.00503 -0.01607 0.00070 51 5PX 0.70569 -0.91995 0.06884 0.29837 0.06362 52 5PY -0.79499 -0.01448 -0.20079 -0.50578 -0.04031 53 5PZ 0.11384 -0.79378 0.00817 0.53166 0.02800 54 6PX 0.10470 -0.15089 0.31793 -0.11417 -0.01861 55 6PY -0.05189 -0.03245 0.32522 -0.30375 0.38117 56 6PZ 0.06195 -0.43819 0.69504 0.27237 0.13958 57 7D 0 -0.06528 -0.00436 -0.01383 0.01226 -0.00191 58 7D+1 0.01341 -0.06601 -0.02185 0.02480 0.01812 59 7D-1 -0.03436 0.00818 0.00508 -0.03877 0.01121 60 7D+2 -0.01327 -0.00557 -0.00790 -0.01922 0.01956 61 7D-2 -0.02186 -0.02365 0.03118 -0.02141 0.01237 62 8D 0 -0.00870 0.00391 0.01078 -0.00561 0.00463 63 8D+1 0.01238 -0.00651 0.02766 -0.00701 -0.01123 64 8D-1 -0.01507 0.00129 -0.01665 0.01585 -0.01995 65 8D+2 -0.00327 -0.00840 0.00813 0.00310 -0.02308 66 8D-2 -0.01627 0.00651 -0.03246 -0.00190 -0.02125 67 4 Cu 1S -0.00289 -0.01758 -0.08220 0.00094 0.05247 68 2S -0.09155 -0.19886 -0.29121 -0.02205 0.16697 69 3S -3.95991 -3.40183 5.83039 -1.74840 -1.54155 70 4PX -0.04445 -0.01281 -0.01160 0.00072 0.01150 71 4PY 0.07295 -0.01136 -0.04769 0.02174 0.02875 72 4PZ -0.02629 -0.07419 0.00718 -0.00837 0.00064 73 5PX 1.32421 -0.14611 -0.57852 0.27782 0.25479 74 5PY -1.71650 0.18663 -0.52883 -1.06281 0.24995 75 5PZ 0.39618 1.98005 -0.23302 0.09568 0.09036 76 6PX 0.37417 0.02398 -1.06492 0.61542 0.17055 77 6PY -0.69247 -0.22461 -1.07682 -0.88817 0.30500 78 6PZ 0.28892 0.72193 -1.25421 -0.68982 0.61425 79 7D 0 0.05827 -0.04275 0.01249 -0.01399 -0.03256 80 7D+1 -0.01926 0.04636 -0.04459 0.03445 0.01995 81 7D-1 0.00956 0.06158 -0.05070 0.01386 0.02457 82 7D+2 -0.00874 0.02751 0.00433 -0.02122 -0.03712 83 7D-2 0.05370 0.00598 -0.06137 -0.03530 0.09450 84 8D 0 0.01194 -0.01335 -0.04825 0.01112 0.08258 85 8D+1 -0.01173 -0.00004 0.02433 -0.02298 -0.02934 86 8D-1 0.01105 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6PY -0.50506 -0.10012 -0.30064 0.11327 0.01863 12 6PZ -0.20240 0.21849 -0.06746 -0.18005 0.42825 13 7D 0 -0.02194 0.08984 0.03758 -0.10750 0.00869 14 7D+1 0.05168 0.11422 0.07499 0.07088 0.07348 15 7D-1 -0.12583 0.13795 0.05004 -0.03751 -0.07828 16 7D+2 0.02768 -0.08514 0.11956 -0.07319 0.07515 17 7D-2 -0.01622 0.09458 -0.09265 0.12252 -0.03092 18 8D 0 0.00324 -0.12273 -0.05934 0.14459 0.00407 19 8D+1 -0.06018 -0.14776 -0.10137 -0.10994 -0.13092 20 8D-1 0.19186 -0.15714 -0.05730 0.05202 0.08799 21 8D+2 -0.04182 0.11887 -0.17876 0.09348 -0.08444 22 8D-2 0.03266 -0.11544 0.14836 -0.18634 0.03829 23 2 Cu 1S 0.03363 0.00133 0.00775 0.09635 0.00167 24 2S 0.04566 -0.00023 0.01017 0.14376 -0.03035 25 3S -2.07655 -0.17140 -0.14507 -2.15411 -0.36023 26 4PX 0.00364 0.00902 0.00013 -0.00285 0.00829 27 4PY -0.00495 0.00389 -0.00004 -0.00153 -0.02020 28 4PZ -0.00182 0.01198 0.00200 0.00256 0.00198 29 5PX -0.33849 -0.34941 0.15820 0.34329 -0.07642 30 5PY 0.34024 -0.15038 0.09351 0.18807 0.46290 31 5PZ 0.16639 -0.44170 0.08957 -0.34187 -0.12241 32 6PX -0.85687 -0.29331 0.08145 0.40735 -0.33408 33 6PY 0.60361 -0.06470 -0.03134 -0.13436 0.62239 34 6PZ 0.37367 -0.26795 -0.06866 -0.24309 -0.00910 35 7D 0 -0.10513 0.16137 0.07508 -0.02584 -0.08148 36 7D+1 0.02827 -0.09974 -0.04813 -0.19259 -0.09827 37 7D-1 0.03289 0.08282 0.00763 -0.07683 -0.03254 38 7D+2 -0.04507 -0.13660 -0.03040 0.06862 -0.00185 39 7D-2 -0.17063 -0.06295 -0.01503 0.02528 -0.09012 40 8D 0 0.16267 -0.23283 -0.08107 0.04010 0.11624 41 8D+1 -0.05139 0.14158 0.07549 0.29625 0.15460 42 8D-1 -0.06085 -0.11797 -0.02667 0.12416 0.06475 43 8D+2 0.07174 0.19611 0.04977 -0.10040 0.00580 44 8D-2 0.26768 0.09409 -0.00152 -0.03519 0.11688 45 3 Cu 1S -0.11292 0.07054 0.07354 -0.02219 0.13423 46 2S -0.22356 0.08463 0.14244 -0.03968 0.24917 47 3S 1.73905 -1.85911 -1.48653 0.21134 -1.63206 48 4PX -0.00021 0.00760 -0.00244 0.00578 -0.00095 49 4PY 0.00153 -0.00033 0.00423 0.00318 0.00431 50 4PZ -0.00383 0.00462 -0.00625 -0.00259 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0.00481 71 4PY 0.00330 -0.00083 0.01117 0.01611 0.00024 72 4PZ -0.00684 0.01091 -0.00605 0.00537 0.00366 73 5PX -0.19744 -0.38254 0.46534 0.10146 0.04003 74 5PY -0.06019 -0.29317 0.03458 -0.02855 0.35556 75 5PZ 0.23668 -0.47791 0.37113 -0.18869 -0.09713 76 6PX -0.25204 -0.28283 -0.02668 -0.11514 -0.03568 77 6PY -0.22395 -0.35803 -0.79981 -0.01061 -0.27799 78 6PZ -0.05698 -0.23459 0.45471 0.19270 -0.05936 79 7D 0 0.15046 -0.03864 0.01002 -0.01496 0.05256 80 7D+1 -0.10425 0.09917 0.08173 0.06853 0.12101 81 7D-1 0.15318 -0.02284 -0.05298 0.13354 0.02160 82 7D+2 -0.08865 -0.03860 -0.06837 -0.00486 0.14500 83 7D-2 0.04439 -0.12773 0.08584 -0.08666 0.10319 84 8D 0 -0.21268 0.05756 -0.00932 0.03614 -0.06201 85 8D+1 0.16372 -0.11925 -0.13768 -0.10146 -0.17401 86 8D-1 -0.22974 0.02303 0.06853 -0.21663 -0.03837 87 8D+2 0.14480 0.06719 0.12747 -0.00381 -0.22816 88 8D-2 -0.05615 0.20003 -0.13669 0.12798 -0.16332 89 5 Cu 1S -0.18684 -0.01561 0.00877 -0.05466 0.00535 90 2S -0.31729 -0.02556 0.01032 -0.14859 0.00018 91 3S 3.36899 0.29799 -0.15768 0.58511 0.57876 92 4PX 0.01083 0.00395 0.00138 -0.00965 -0.00544 93 4PY 0.00427 0.00200 0.00195 0.00608 -0.00426 94 4PZ -0.00942 0.00343 0.00511 0.00341 0.00528 95 5PX -0.75541 -0.15837 0.09350 0.10467 -0.05678 96 5PY 0.38566 -0.01130 0.00703 -0.01570 0.27031 97 5PZ 0.38147 -0.09999 0.01913 -0.07602 -0.07321 98 6PX -0.26425 0.17569 0.16721 -0.25428 -0.05863 99 6PY 0.44527 0.16512 0.08633 0.09047 0.15254 100 6PZ -0.02658 0.28700 0.25586 0.11795 -0.04551 101 7D 0 -0.03010 -0.06606 -0.11865 0.02921 -0.04504 102 7D+1 -0.19376 0.05055 0.05452 0.01101 0.03938 103 7D-1 -0.01929 -0.08193 -0.01581 -0.09720 0.05941 104 7D+2 0.09256 0.10023 0.04057 -0.08166 -0.02717 105 7D-2 -0.01230 -0.01309 0.05999 0.09427 -0.11851 106 8D 0 0.01322 0.06360 0.16881 -0.04547 0.04438 107 8D+1 0.23642 -0.06618 -0.07175 -0.00678 -0.05610 108 8D-1 0.04883 0.11779 0.01707 0.14835 -0.08595 109 8D+2 -0.11127 -0.13118 -0.05521 0.11531 0.02148 110 8D-2 -0.04621 0.02384 -0.08491 -0.14595 0.13796 111 6 Cu 1S -0.00125 0.01503 -0.14986 0.00847 0.02147 112 2S -0.00466 -0.02055 -0.27262 0.05310 0.08495 113 3S -0.88577 -1.14966 3.29241 -0.76896 0.32998 114 4PX 0.00514 0.00558 0.00077 -0.00528 -0.00153 115 4PY 0.00182 0.01013 -0.01612 0.00857 -0.00386 116 4PZ -0.00427 0.00899 -0.00448 -0.01749 -0.00443 117 5PX -0.18888 -0.37043 0.19073 0.16950 -0.01093 118 5PY -0.02029 -0.15658 0.40305 -0.03283 0.29564 119 5PZ 0.29123 -0.53343 0.42741 -0.11285 -0.18537 120 6PX 0.05657 -0.18008 0.07582 -0.19800 0.14775 121 6PY 0.02612 0.04636 0.84207 -0.22041 -0.22532 122 6PZ 0.39720 -0.40974 -0.33870 0.12167 0.23270 123 7D 0 -0.08491 0.06333 -0.03328 -0.00940 0.14696 124 7D+1 0.10629 -0.02635 -0.06028 0.11242 0.03557 125 7D-1 -0.07047 -0.08201 0.08122 0.07105 0.12897 126 7D+2 0.18813 0.14566 0.07039 0.02731 0.01184 127 7D-2 0.01200 0.08633 -0.08695 -0.09720 0.10400 128 8D 0 0.13852 -0.10879 0.05127 -0.00132 -0.23623 129 8D+1 -0.15229 0.03370 0.11817 -0.17167 -0.04386 130 8D-1 0.11713 0.10865 -0.13745 -0.11004 -0.18996 131 8D+2 -0.28043 -0.19857 -0.11685 -0.04935 -0.02367 132 8D-2 -0.00181 -0.13707 0.12409 0.16213 -0.14389 133 7 Cu 1S 0.02972 0.00213 -0.01354 -0.12994 -0.09645 134 2S -0.01080 -0.00368 -0.01935 -0.21962 -0.20453 135 3S -2.12225 -0.15262 0.34621 2.37139 2.46033 136 4PX 0.00900 0.00599 0.00255 -0.00518 0.00391 137 4PY -0.01282 0.00170 0.00348 0.00508 -0.00366 138 4PZ -0.00069 0.00767 0.00479 0.00099 -0.00194 139 5PX -0.35288 -0.33146 0.07732 0.56023 0.19668 140 5PY 0.14289 -0.16656 0.00475 -0.05673 0.17332 141 5PZ 0.23766 -0.41884 -0.03831 -0.37068 -0.17420 142 6PX -0.01555 -0.50630 0.06950 0.29999 0.14492 143 6PY 0.00446 -0.31320 0.06504 -0.00253 0.40633 144 6PZ 0.11977 -0.73414 0.04083 -0.23526 -0.24710 145 7D 0 0.10115 -0.16808 -0.11750 0.03664 -0.04595 146 7D+1 0.04613 0.11194 -0.05320 -0.00085 -0.05413 147 7D-1 -0.07928 -0.10009 0.14818 0.10266 -0.10522 148 7D+2 -0.07503 0.12878 -0.06222 0.13254 -0.08409 149 7D-2 0.20982 0.06360 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4PZ 0.03251 -0.06563 0.42520 0.23861 0.06571 170 5PX 0.00809 0.07787 -0.38862 0.49110 -0.16775 171 5PY 0.04915 0.05984 -0.21668 0.13537 0.80649 172 5PZ -0.09144 0.11076 -0.64988 -0.30571 -0.21140 131 132 133 134 135 V V V V V EIGENVALUES -- 0.69819 0.70882 0.71247 0.74965 0.75936 1 1 Cu 1S 0.05334 0.07735 -0.04100 0.03793 0.01527 2 2S 0.08034 0.12480 -0.07268 0.04276 0.00233 3 3S -1.30082 -1.48648 1.49361 -1.76658 -1.38141 4 4PX -0.00636 -0.00418 0.00007 -0.00145 -0.00059 5 4PY -0.00736 -0.00385 0.00289 -0.01050 -0.00831 6 4PZ -0.01036 -0.00551 0.00737 -0.01009 -0.00084 7 5PX 0.01822 -0.05394 0.06988 0.13697 0.38785 8 5PY 0.21532 0.28286 -0.37056 0.45274 0.29920 9 5PZ 0.40969 0.30127 -0.21969 0.34228 0.13312 10 6PX -0.15157 -0.13947 -0.01309 -0.09298 -0.02081 11 6PY 0.44465 0.38454 -0.23891 0.10662 0.11034 12 6PZ -0.02361 -0.11178 0.05492 0.14727 0.14778 13 7D 0 0.09472 -0.08396 0.04447 -0.14164 -0.03662 14 7D+1 -0.01287 0.01227 -0.05658 -0.19853 0.13696 15 7D-1 0.02084 -0.07057 -0.12400 0.08079 -0.06260 16 7D+2 -0.05409 0.03807 -0.09752 -0.07489 -0.04790 17 7D-2 -0.14466 0.08334 0.04316 0.02670 -0.13374 18 8D 0 -0.15540 0.11725 -0.07523 0.22932 0.06842 19 8D+1 0.01338 -0.01207 0.08050 0.31521 -0.26297 20 8D-1 -0.04638 0.08794 0.20946 -0.15533 0.08970 21 8D+2 0.07735 -0.02652 0.12786 0.11302 0.06433 22 8D-2 0.21657 -0.11534 -0.08435 -0.06140 0.19381 23 2 Cu 1S -0.17043 -0.03820 0.00263 0.00144 0.10057 24 2S -0.23224 -0.03003 0.00316 0.00177 0.16634 25 3S 5.50861 3.03955 -0.10730 -0.07228 -2.71687 26 4PX 0.00764 0.01370 0.00211 -0.00347 -0.00093 27 4PY -0.00022 -0.00007 0.00148 -0.00244 -0.00783 28 4PZ -0.00529 -0.00914 0.00401 -0.00483 0.00392 29 5PX -0.52095 -0.20670 -0.12479 0.13966 0.20243 30 5PY -0.42810 -0.35098 -0.06550 0.08541 0.36436 31 5PZ 0.53587 0.28820 -0.20709 0.17700 -0.28705 32 6PX 0.13395 0.25710 0.16970 0.46635 0.21669 33 6PY -0.86696 -0.44706 0.09825 0.27194 0.46626 34 6PZ 0.25726 0.01505 0.22975 0.64422 -0.33359 35 7D 0 0.03679 -0.08032 -0.12051 0.02833 -0.04491 36 7D+1 -0.02788 -0.06931 -0.05431 0.07504 -0.14356 37 7D-1 -0.01658 -0.19861 0.15145 -0.13275 0.00032 38 7D+2 0.03774 -0.18048 -0.07587 0.10242 0.08237 39 7D-2 0.06784 0.02042 0.11886 -0.07124 -0.07332 40 8D 0 -0.06739 0.10084 0.16853 -0.03919 0.09098 41 8D+1 -0.00068 0.10271 0.09238 -0.13026 0.26205 42 8D-1 0.03219 0.30368 -0.23901 0.22709 0.00685 43 8D+2 -0.02748 0.26143 0.12946 -0.17884 -0.13569 44 8D-2 -0.12327 -0.06529 -0.17666 0.11730 0.14111 45 3 Cu 1S 0.05189 0.07847 0.03478 -0.04064 0.01279 46 2S 0.07810 0.12769 0.06075 -0.04804 -0.00260 47 3S -1.24509 -1.50921 -1.39457 1.77545 -1.31370 48 4PX 0.00812 0.00409 0.00699 -0.01145 0.00311 49 4PY 0.00186 0.00116 0.00138 0.00241 -0.00625 50 4PZ 0.01139 0.00637 0.00313 -0.00895 0.00438 51 5PX -0.39792 -0.37361 -0.32014 0.38991 -0.02690 52 5PY -0.05217 0.08926 0.19788 -0.13543 0.02169 53 5PZ -0.20706 -0.16303 -0.17419 0.41940 -0.49509 54 6PX -0.20541 -0.10587 -0.01274 0.19842 -0.16817 55 6PY 0.40634 0.41853 0.21269 -0.03469 0.01881 56 6PZ -0.09185 -0.05732 -0.10932 0.02030 -0.05627 57 7D 0 -0.16475 0.10152 0.05915 -0.00737 -0.08155 58 7D+1 0.05704 -0.07051 0.02832 0.07834 0.04826 59 7D-1 0.04034 -0.03030 0.11879 0.18751 0.08067 60 7D+2 0.02254 -0.06445 0.05806 -0.09287 -0.15414 61 7D-2 -0.01239 0.01269 -0.10079 0.15169 -0.06197 62 8D 0 0.24677 -0.13187 -0.07516 0.03396 0.08896 63 8D+1 -0.09866 0.08163 -0.05655 -0.11377 -0.09841 64 8D-1 -0.06954 0.06180 -0.17384 -0.30171 -0.14992 65 8D+2 -0.04686 0.08677 -0.09452 0.16895 0.26044 66 8D-2 0.01475 -0.00893 0.17903 -0.24723 0.09629 67 4 Cu 1S 0.00564 0.00854 0.04596 0.02494 -0.00135 68 2S 0.03192 0.09655 0.08860 0.10855 -0.03779 69 3S 1.01937 0.96028 -0.53107 0.48901 -0.28631 70 4PX -0.00287 0.01858 0.01260 0.00831 -0.00359 71 4PY -0.00912 0.01610 0.01788 0.00918 0.01958 72 4PZ 0.00443 0.00133 -0.00671 0.00866 -0.01493 73 5PX -0.12872 -0.19702 -0.23226 -0.10201 0.13455 74 5PY -0.04653 0.09072 -0.60818 0.59070 0.14099 75 5PZ 0.01807 -0.02381 0.11323 -0.16702 0.23119 76 6PX -0.00497 0.17575 -0.06440 0.24653 0.06420 77 6PY 0.27284 0.61608 -0.78672 -0.15191 0.33927 78 6PZ 0.31123 0.39816 -0.14614 -0.12219 0.07453 79 7D 0 0.11446 0.13503 -0.07484 -0.04299 -0.08285 80 7D+1 0.15091 0.09043 0.00725 0.11269 0.01093 81 7D-1 0.00217 -0.07441 0.14998 -0.07608 0.05960 82 7D+2 -0.11559 0.02498 0.05305 -0.11085 0.03541 83 7D-2 0.00934 -0.02556 -0.05532 -0.04471 0.01213 84 8D 0 -0.20397 -0.19506 0.09723 0.06363 0.14701 85 8D+1 -0.24136 -0.15037 -0.01319 -0.15910 -0.00936 86 8D-1 0.03223 0.11880 -0.22191 0.12676 -0.09387 87 8D+2 0.18429 -0.01814 -0.07108 0.15730 -0.06984 88 8D-2 -0.00213 0.01279 0.10229 0.04450 -0.02861 89 5 Cu 1S 0.13942 0.04435 -0.00055 -0.00088 -0.07154 90 2S 0.27693 0.06609 -0.00058 -0.00247 -0.14438 91 3S -2.57429 -1.56762 0.01209 0.00548 1.88179 92 4PX -0.00005 -0.01310 -0.00064 -0.00186 0.00261 93 4PY -0.00110 0.00440 -0.00049 -0.00088 -0.00282 94 4PZ 0.00056 0.00708 -0.00138 -0.00272 -0.00019 95 5PX 0.39254 0.36479 0.07509 -0.04576 -0.37278 96 5PY -0.27339 -0.24860 0.05472 -0.03083 0.25822 97 5PZ -0.15719 -0.14099 0.11166 -0.07321 0.14478 98 6PX 0.56471 0.27141 0.00582 -0.18064 -0.40265 99 6PY -0.48597 -0.58611 0.01346 -0.11474 -0.06678 100 6PZ -0.18587 0.06622 0.01471 -0.24790 0.30105 101 7D 0 -0.09654 -0.03858 0.02664 -0.17073 0.00512 102 7D+1 -0.14543 -0.04205 0.03990 0.03312 0.04719 103 7D-1 -0.11258 0.10481 -0.08624 0.02385 -0.06036 104 7D+2 -0.06330 0.09139 0.05657 0.03817 -0.10568 105 7D-2 -0.06915 -0.12799 -0.04244 0.09071 0.04400 106 8D 0 0.16693 0.06922 -0.03603 0.25946 -0.02800 107 8D+1 0.24877 0.07130 -0.06757 -0.04358 -0.08902 108 8D-1 0.16089 -0.16913 0.14107 -0.04650 0.10577 109 8D+2 0.08324 -0.14449 -0.09576 -0.04944 0.17071 110 8D-2 0.14292 0.21719 0.06558 -0.14302 -0.10862 111 6 Cu 1S 0.00870 0.00296 -0.04818 -0.02416 -0.00368 112 2S 0.03951 0.08626 -0.09434 -0.10736 -0.04765 113 3S 0.98812 1.02985 0.55867 -0.50703 -0.34639 114 4PX -0.00186 0.00074 -0.00521 0.00626 0.00408 115 4PY -0.00791 0.00487 -0.01355 0.00089 0.02395 116 4PZ 0.00547 -0.02323 0.01864 0.01288 -0.00305 117 5PX -0.05230 -0.08908 0.00242 0.13172 -0.18774 118 5PY -0.00529 0.16861 0.45285 -0.58905 -0.09524 119 5PZ 0.13649 0.11884 -0.47344 0.17929 -0.22970 120 6PX -0.35311 -0.46916 -0.36325 -0.27570 -0.13397 121 6PY 0.04196 0.25099 0.52879 0.15383 0.21014 122 6PZ -0.19444 -0.57953 -0.47583 0.09099 -0.26260 123 7D 0 -0.03858 -0.06026 -0.04006 0.03879 0.08606 124 7D+1 0.18787 0.04463 -0.01841 -0.07248 -0.00396 125 7D-1 0.01395 0.08896 -0.06890 0.01693 0.01216 126 7D+2 -0.06658 -0.04717 -0.07341 0.16416 0.00540 127 7D-2 0.08548 0.13402 0.13882 0.01973 -0.08581 128 8D 0 0.08721 0.07210 0.03758 -0.04641 -0.15153 129 8D+1 -0.28733 -0.08209 0.03621 0.09466 0.02215 130 8D-1 -0.02861 -0.11297 0.10795 -0.03519 -0.02067 131 8D+2 0.12485 0.08751 0.10642 -0.24357 -0.01251 132 8D-2 -0.16342 -0.20910 -0.20423 -0.01189 0.14145 133 7 Cu 1S 0.16999 -0.00323 0.00186 -0.00186 -0.08989 134 2S 0.30795 -0.03685 0.00386 -0.00309 -0.10374 135 3S -2.32079 -0.64341 -0.02569 0.07156 3.97442 136 4PX 0.00460 0.01280 -0.00477 -0.00319 -0.01942 137 4PY -0.01617 -0.00585 -0.00276 -0.00165 -0.00193 138 4PZ 0.00348 -0.00621 -0.00637 -0.00366 0.01477 139 5PX -0.57468 -0.40446 -0.08036 0.19434 0.88307 140 5PY 0.31157 0.24573 -0.04954 0.10169 -0.00703 141 5PZ 0.26888 0.17956 -0.12962 0.24910 -0.59161 142 6PX -0.45570 -0.11241 -0.10064 0.20938 0.66108 143 6PY -0.01189 -0.20730 -0.05869 0.11412 -0.24147 144 6PZ 0.33662 0.17398 -0.14635 0.27101 -0.34572 145 7D 0 -0.01565 0.02626 0.08198 0.10723 -0.08277 146 7D+1 -0.20722 0.06423 0.03768 0.02703 -0.10987 147 7D-1 -0.06567 0.09494 -0.10793 -0.09891 -0.09715 148 7D+2 0.08510 0.05484 0.05839 0.03738 -0.05835 149 7D-2 0.03248 -0.03061 -0.08151 -0.09198 -0.03783 150 8D 0 0.01616 -0.02243 -0.10767 -0.17548 0.14122 151 8D+1 0.33364 -0.06217 -0.06508 -0.04656 0.14504 152 8D-1 0.08018 -0.14482 0.16530 0.16498 0.17512 153 8D+2 -0.16491 -0.09625 -0.09644 -0.06361 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EIGENVALUES -- 0.78310 0.80648 0.81484 0.83302 0.85559 1 1 Cu 1S 0.02495 -0.03823 0.08250 -0.04944 -0.08046 2 2S 0.03259 -0.08549 0.13568 -0.06956 -0.14922 3 3S -0.95278 0.42925 -2.18752 1.40345 0.94410 4 4PX -0.00954 0.00410 -0.00555 0.00130 -0.00430 5 4PY -0.00307 0.00385 -0.01433 -0.00314 0.00981 6 4PZ -0.00497 -0.00001 -0.01290 0.01033 -0.00330 7 5PX 0.04364 -0.07816 0.11979 -0.09273 0.05643 8 5PY 0.26291 -0.05819 0.49512 -0.24044 -0.22993 9 5PZ 0.16887 0.00665 0.47269 -0.32179 -0.11030 10 6PX -0.10949 -0.01021 0.17000 -0.05446 -0.21117 11 6PY 0.08279 -0.17894 0.27030 -0.23113 -0.05011 12 6PZ 0.11468 -0.06488 0.21455 0.08575 -0.18085 13 7D 0 -0.03452 0.21085 0.02926 -0.16880 0.01943 14 7D+1 0.14347 -0.09830 0.09400 0.15633 -0.07396 15 7D-1 -0.07191 -0.17947 0.03865 -0.06040 0.05636 16 7D+2 -0.02339 -0.12271 -0.15185 -0.09242 0.15131 17 7D-2 0.17359 0.11571 0.05284 -0.12296 0.04579 18 8D 0 0.05456 -0.35990 -0.06659 0.27231 -0.02967 19 8D+1 -0.23455 0.16613 -0.17379 -0.27730 0.14580 20 8D-1 0.10943 0.31602 -0.08343 0.12741 -0.09611 21 8D+2 0.06425 0.21552 0.27099 0.13356 -0.27021 22 8D-2 -0.28227 -0.20942 -0.10592 0.22438 -0.07528 23 2 Cu 1S -0.00475 -0.06893 -0.04803 0.00032 0.00508 24 2S -0.00835 -0.12708 0.00640 -0.00046 -0.00439 25 3S 0.08288 0.41766 2.95890 -0.00104 -1.07209 26 4PX -0.00175 0.00607 0.00629 0.00731 -0.02036 27 4PY -0.00116 -0.01064 0.01622 0.00354 0.01044 28 4PZ -0.00279 0.00015 -0.01133 0.01016 0.00925 29 5PX 0.01320 -0.38289 -0.74282 -0.33474 0.30582 30 5PY 0.00645 0.20920 -0.16084 -0.15939 -0.05909 31 5PZ 0.04415 0.17556 0.58484 -0.44701 -0.17818 32 6PX 0.35398 -0.45102 -0.28875 0.14934 0.36094 33 6PY 0.19240 0.07580 -0.04868 0.11115 -0.20523 34 6PZ 0.53330 0.25993 0.24418 0.24082 -0.08803 35 7D 0 -0.00576 0.00688 0.02533 -0.14830 0.04006 36 7D+1 0.08349 0.07458 -0.12390 0.05361 -0.03751 37 7D-1 -0.11258 0.10007 -0.05544 -0.01469 0.03901 38 7D+2 0.09807 0.02352 0.06935 0.06250 0.10380 39 7D-2 -0.04349 -0.06267 0.08072 0.06656 0.06429 40 8D 0 -0.00198 -0.00246 -0.02187 0.22018 -0.06130 41 8D+1 -0.13887 -0.14094 0.19674 -0.07694 0.07263 42 8D-1 0.19021 -0.16057 0.09950 0.01838 -0.06955 43 8D+2 -0.16113 -0.01541 -0.08762 -0.08570 -0.18114 44 8D-2 0.07783 0.11418 -0.10760 -0.10001 -0.09742 45 3 Cu 1S -0.03162 -0.04062 0.07914 0.05577 -0.08644 46 2S -0.04353 -0.08993 0.13110 0.07898 -0.15898 47 3S 1.12722 0.46105 -2.05507 -1.49516 1.07706 48 4PX -0.00140 0.00058 0.01270 0.00746 -0.00181 49 4PY -0.00283 0.00143 -0.00294 0.00760 0.01110 50 4PZ -0.01122 -0.00502 0.01386 0.00200 -0.00219 51 5PX 0.22300 -0.01828 -0.48609 -0.33494 0.20053 52 5PY -0.11189 -0.02351 0.09411 0.00634 -0.15629 53 5PZ 0.26092 0.09243 -0.42848 -0.28917 0.13527 54 6PX 0.19171 0.11242 -0.18570 0.01500 0.11068 55 6PY -0.03860 -0.10885 0.03934 0.19951 0.12565 56 6PZ 0.00177 0.11841 -0.32661 -0.16169 0.21559 57 7D 0 -0.16720 -0.11020 0.00175 0.00255 0.06069 58 7D+1 -0.06635 -0.00602 0.16887 -0.04543 -0.08553 59 7D-1 0.02868 -0.16294 -0.07031 -0.03921 0.03786 60 7D+2 0.13845 -0.02311 -0.05531 0.21799 0.14608 61 7D-2 -0.08283 0.27106 0.01469 0.16148 0.03221 62 8D 0 0.26706 0.18326 -0.01052 -0.01589 -0.10110 63 8D+1 0.12971 0.01073 -0.31614 0.06072 0.16581 64 8D-1 -0.06113 0.28690 0.12257 0.09703 -0.06154 65 8D+2 -0.22816 0.04699 0.08491 -0.38256 -0.26220 66 8D-2 0.12915 -0.47339 -0.03724 -0.25688 -0.05249 67 4 Cu 1S 0.02335 0.02199 -0.01333 -0.00729 0.04348 68 2S 0.13495 0.06320 -0.05455 -0.05617 0.08081 69 3S 0.70531 -0.59037 -0.33889 -1.47510 -0.73666 70 4PX 0.01510 0.00817 0.00471 -0.01051 -0.00406 71 4PY 0.00280 0.00418 0.00215 -0.00699 0.00024 72 4PZ 0.00168 -0.00206 -0.00215 -0.01051 -0.00087 73 5PX -0.21144 -0.25700 -0.14513 0.28578 -0.03103 74 5PY 0.29751 -0.04730 0.43805 0.23670 -0.26579 75 5PZ -0.30945 0.16595 0.48725 0.43757 -0.03272 76 6PX 0.06983 -0.04377 -0.03874 0.00705 0.14360 77 6PY 0.07923 0.02708 0.13332 -0.56033 0.06805 78 6PZ 0.07229 0.07880 0.35145 -0.00671 0.05297 79 7D 0 0.07272 -0.00843 0.01722 -0.06901 0.07902 80 7D+1 -0.01880 0.04061 -0.11605 0.03946 0.08852 81 7D-1 -0.01419 0.06281 -0.00930 0.14104 0.09200 82 7D+2 0.03896 0.09712 -0.06726 -0.16016 0.06660 83 7D-2 -0.07330 -0.08049 -0.04784 -0.08375 0.03869 84 8D 0 -0.09840 0.01122 -0.04449 0.09500 -0.12404 85 8D+1 0.04502 -0.05878 0.18491 -0.09370 -0.15463 86 8D-1 0.03650 -0.11246 0.02409 -0.26302 -0.18328 87 8D+2 -0.05459 -0.14834 0.13403 0.26554 -0.06410 88 8D-2 0.11292 0.14062 0.07058 0.13987 -0.03208 89 5 Cu 1S 0.00338 -0.09300 -0.03855 -0.00113 -0.08009 90 2S 0.00760 -0.16563 -0.05373 -0.00153 -0.20134 91 3S -0.07712 1.67280 1.24485 0.06537 0.10547 92 4PX 0.00224 0.00857 0.00632 -0.00075 -0.00435 93 4PY 0.00164 0.00414 -0.01585 -0.00068 -0.01269 94 4PZ 0.00292 -0.00792 0.00208 -0.00190 0.00726 95 5PX -0.01994 -0.41205 -0.37222 0.10141 0.13893 96 5PY -0.02942 0.15516 0.09319 0.08121 0.06711 97 5PZ -0.05358 0.21213 0.21919 0.18018 -0.10633 98 6PX -0.14744 -0.14882 -0.06380 0.01610 -0.22686 99 6PY -0.10230 0.10204 -0.07692 0.01680 -0.02863 100 6PZ -0.24971 0.05918 0.06450 0.02983 0.14317 101 7D 0 0.00870 -0.02332 0.05572 -0.06369 0.00540 102 7D+1 -0.13997 0.00976 0.02456 0.03263 -0.06107 103 7D-1 0.21930 0.00659 0.10140 -0.00575 -0.16642 104 7D+2 -0.18347 -0.01462 0.11111 0.04596 -0.08442 105 7D-2 0.08688 -0.04419 0.03321 0.02577 0.16364 106 8D 0 -0.00639 0.02673 -0.08506 0.11749 0.00028 107 8D+1 0.23408 -0.02596 -0.06344 -0.06576 0.12215 108 8D-1 -0.36963 -0.00718 -0.18579 0.01914 0.30495 109 8D+2 0.30632 0.02606 -0.17581 -0.09079 0.15632 110 8D-2 -0.14861 0.05349 -0.03248 -0.04370 -0.28282 111 6 Cu 1S -0.02294 0.02444 -0.01685 0.00671 0.04484 112 2S -0.13026 0.06625 -0.06559 0.06310 0.09328 113 3S -0.68088 -0.74737 -0.40856 1.54008 -0.65002 114 4PX -0.00405 0.00440 0.00334 -0.00688 -0.00181 115 4PY 0.00156 0.00271 0.00088 -0.00314 0.00320 116 4PZ 0.01457 -0.00755 -0.00293 -0.01657 0.00097 117 5PX -0.03431 -0.25803 -0.60998 0.30214 0.16718 118 5PY -0.46674 -0.03676 0.11101 0.18679 -0.16758 119 5PZ -0.05280 0.15172 -0.22795 0.43770 0.22310 120 6PX 0.06412 -0.10512 -0.35653 -0.22348 -0.00159 121 6PY -0.00708 -0.04018 -0.07010 0.44361 -0.03355 122 6PZ 0.13286 0.01422 -0.09953 -0.27749 -0.11532 123 7D 0 0.07679 -0.00406 -0.11148 0.04688 0.04333 124 7D+1 0.02268 0.00596 -0.03087 -0.15930 0.09542 125 7D-1 -0.06143 0.12736 -0.09044 0.05573 0.08523 126 7D+2 -0.02743 0.03575 0.04458 0.00596 0.07667 127 7D-2 -0.02222 -0.06388 -0.02209 0.16668 0.06468 128 8D 0 -0.11981 0.01772 0.19416 -0.07813 -0.03960 129 8D+1 -0.05344 -0.01861 0.03205 0.30229 -0.19683 130 8D-1 0.07745 -0.20132 0.16184 -0.07148 -0.12649 131 8D+2 0.03446 -0.06611 -0.06552 -0.00004 -0.12400 132 8D-2 0.02814 0.11253 0.02074 -0.27556 -0.06718 133 7 Cu 1S 0.00508 0.07364 0.04708 0.00061 -0.00802 134 2S 0.00563 0.12411 0.12305 -0.00218 0.03751 135 3S -0.19352 -1.62602 0.61097 -0.04799 0.41653 136 4PX 0.00984 -0.00144 -0.00088 0.00030 -0.00008 137 4PY 0.00558 0.00252 0.02020 -0.00061 0.01166 138 4PZ 0.01321 -0.00030 -0.00721 -0.00047 -0.00458 139 5PX 0.05427 -0.26215 -0.07435 -0.12441 0.24715 140 5PY 0.05454 -0.12725 -0.17726 -0.05153 -0.12174 141 5PZ 0.16184 0.21992 0.14118 -0.14318 -0.07783 142 6PX -0.16136 -0.18746 -0.06560 -0.19513 0.15274 143 6PY -0.07728 0.07978 0.15449 -0.09845 -0.28433 144 6PZ -0.18508 0.10307 -0.00803 -0.27474 -0.00656 145 7D 0 -0.11480 -0.07634 0.02455 -0.07066 0.05875 146 7D+1 0.05532 -0.04371 -0.17326 -0.01689 0.01175 147 7D-1 -0.02049 0.01838 -0.01175 0.04946 0.08949 148 7D+2 0.06467 -0.01138 0.14864 -0.02396 0.13112 149 7D-2 0.04302 -0.13751 0.05484 0.04674 0.03092 150 8D 0 0.14545 0.10644 -0.03709 0.14416 -0.10453 151 8D+1 -0.08488 0.06917 0.31723 0.02805 -0.03765 152 8D-1 0.04563 -0.04122 0.02791 -0.09402 -0.16622 153 8D+2 -0.10375 -0.00560 -0.25750 0.03993 -0.22307 154 8D-2 -0.04668 0.20415 -0.09030 -0.09489 -0.04536 155 8 C 1S -0.00062 0.02631 0.00394 0.00120 0.01495 156 2S 0.00170 -0.16686 -0.45055 -0.01885 0.03841 157 3S -0.03049 0.14504 0.95426 0.03126 -0.20899 158 4PX -0.07424 -0.00653 -0.06301 0.04051 -0.09413 159 4PY -0.05814 -0.03211 0.02145 0.01051 0.16194 160 4PZ -0.10373 0.01800 0.03118 0.05696 0.00313 161 5PX 0.22784 0.02239 0.63789 -0.00534 0.53902 162 5PY 0.15818 -0.00681 -0.36442 0.01777 -0.30022 163 5PZ 0.37318 -0.03891 -0.27468 0.00280 -0.25964 164 9 O 1S 0.00026 -0.00464 0.00582 -0.00004 -0.00609 165 2S -0.00267 0.03413 -0.04198 0.00079 0.02810 166 3S 0.00403 -0.03257 -0.15178 -0.00420 0.04880 167 4PX 0.14344 0.03292 0.34542 -0.08165 0.36194 168 4PY 0.08344 0.09526 -0.18546 -0.04362 0.01217 169 4PZ 0.24617 -0.06742 -0.14411 -0.10565 -0.27024 170 5PX -0.25017 -0.05386 -0.66644 0.13123 -0.66108 171 5PY -0.15535 -0.11757 0.34503 0.06459 0.14101 172 5PZ -0.42535 0.09869 0.28608 0.17114 0.42790 141 142 143 144 145 V V V V V EIGENVALUES -- 0.86111 0.86972 0.87597 0.87818 0.89765 1 1 Cu 1S 0.05004 0.01986 0.10829 -0.00710 -0.03527 2 2S 0.11332 0.01017 0.22925 -0.02466 -0.08711 3 3S -1.19640 -0.72868 -1.13238 0.10152 0.21333 4 4PX -0.00251 -0.00983 0.00219 0.01015 -0.00683 5 4PY -0.00211 -0.00378 0.00775 0.00013 0.01068 6 4PZ -0.00363 0.00188 -0.00389 -0.00250 -0.00429 7 5PX 0.19462 0.20137 0.07847 -0.20858 0.15200 8 5PY 0.01489 0.15907 0.04126 0.03776 -0.28425 9 5PZ 0.25372 0.11018 0.19857 0.04162 0.19547 10 6PX 0.05023 -0.22322 0.01780 0.24835 -0.14130 11 6PY 0.24751 -0.03843 0.34771 -0.09896 0.15895 12 6PZ 0.13191 0.11007 -0.12377 -0.13911 -0.18586 13 7D 0 0.00899 -0.02682 0.11240 0.16261 0.10779 14 7D+1 0.03250 0.02423 0.00491 0.06475 0.07055 15 7D-1 0.09588 -0.02444 0.05566 -0.14415 -0.02824 16 7D+2 0.01744 0.13686 -0.00136 -0.16903 0.10630 17 7D-2 0.10837 -0.01402 -0.01283 -0.08962 0.06809 18 8D 0 -0.03129 0.04786 -0.19610 -0.30374 -0.20637 19 8D+1 -0.06328 -0.04288 -0.02651 -0.13312 -0.13341 20 8D-1 -0.17904 0.04085 -0.11339 0.27220 0.04805 21 8D+2 -0.03716 -0.24463 0.00023 0.30885 -0.18875 22 8D-2 -0.20450 0.03018 0.00966 0.15787 -0.12649 23 2 Cu 1S -0.12348 0.01028 -0.00323 0.00368 -0.01899 24 2S -0.11389 0.01057 0.00912 0.00030 0.05217 25 3S 3.93838 -0.29626 0.56020 -0.25060 1.85149 26 4PX 0.01467 -0.00734 -0.00140 -0.00391 0.01678 27 4PY 0.01802 -0.00699 0.00566 -0.00427 0.00575 28 4PZ -0.01820 -0.00997 -0.00543 -0.00366 -0.01377 29 5PX -0.01461 0.22604 -0.19690 0.31508 -0.49003 30 5PY -1.09182 0.20441 0.10928 0.13147 -0.38763 31 5PZ 0.48710 0.27377 0.28790 0.26166 0.50027 32 6PX -0.20750 0.23691 0.74062 -0.52544 0.58262 33 6PY -0.45596 0.27387 -0.64336 0.02557 -0.80012 34 6PZ 0.37413 0.42750 -0.40587 -0.32763 -0.07452 35 7D 0 -0.09611 -0.13931 0.08994 0.07192 0.04094 36 7D+1 -0.04128 -0.00127 0.04010 -0.04351 -0.09379 37 7D-1 0.10387 0.06320 0.01911 -0.00630 0.05541 38 7D+2 0.04711 -0.01814 0.01501 -0.04524 0.14659 39 7D-2 -0.19085 0.09108 0.09294 -0.07012 0.02294 40 8D 0 0.14574 0.26503 -0.12821 -0.11103 -0.06497 41 8D+1 0.08956 -0.00144 -0.06366 0.07416 0.16775 42 8D-1 -0.19862 -0.11740 -0.03695 0.00162 -0.11813 43 8D+2 -0.12643 0.03160 -0.01437 0.07601 -0.27136 44 8D-2 0.30692 -0.17338 -0.13624 0.10013 -0.01535 45 3 Cu 1S 0.04920 -0.03277 0.09317 -0.05343 -0.03511 46 2S 0.11240 -0.04210 0.20523 -0.10637 -0.08773 47 3S -1.19608 0.94095 -0.97063 0.52503 0.18179 48 4PX 0.00360 0.00410 -0.00111 -0.00648 -0.00340 49 4PY 0.00121 -0.00199 0.00654 -0.00257 0.01285 50 4PZ 0.00316 -0.00990 -0.00107 0.00950 0.00202 51 5PX -0.14146 0.07735 -0.04793 0.19930 0.00496 52 5PY -0.17997 0.05618 -0.10139 -0.00789 -0.37760 53 5PZ -0.21152 0.30932 -0.16164 -0.05976 -0.03723 54 6PX -0.15969 0.19488 -0.13441 -0.21554 0.02552 55 6PY 0.12199 -0.07910 0.31552 -0.11264 0.27839 56 6PZ -0.22212 -0.15556 -0.09948 0.20413 0.08568 57 7D 0 0.10830 -0.07749 0.06150 0.19439 0.07074 58 7D+1 0.07022 0.07474 0.01073 -0.12906 0.00479 59 7D-1 -0.02687 -0.10588 0.03132 0.00382 0.09716 60 7D+2 0.08078 -0.04032 0.12883 0.06802 0.02330 61 7D-2 0.01591 -0.01167 -0.03934 -0.14057 0.13827 62 8D 0 -0.20137 0.13821 -0.12996 -0.33954 -0.12730 63 8D+1 -0.13497 -0.13134 -0.02672 0.24856 -0.01899 64 8D-1 0.04370 0.19148 -0.05752 -0.00131 -0.17703 65 8D+2 -0.15625 0.07728 -0.23846 -0.13421 -0.04548 66 8D-2 -0.04081 0.01836 0.08177 0.26537 -0.25836 67 4 Cu 1S 0.01415 -0.00117 0.04173 -0.01725 -0.01503 68 2S -0.15780 -0.08611 0.05135 -0.06140 -0.13531 69 3S -2.91604 -0.49397 -1.93170 -0.05322 -0.84528 70 4PX -0.01108 -0.00988 0.00674 0.00007 -0.02362 71 4PY 0.00260 -0.01612 0.03353 -0.01867 -0.02538 72 4PZ -0.01820 -0.00227 -0.00937 -0.01277 -0.01008 73 5PX 0.35983 0.08724 0.51551 -0.12977 0.18766 74 5PY -0.31959 -0.10054 0.30753 0.14846 -0.96231 75 5PZ 0.86427 0.45552 0.27070 0.38555 0.21206 76 6PX 0.26411 0.28985 -0.03665 0.14192 -0.04740 77 6PY 0.01285 0.27079 0.32200 -0.06109 0.25995 78 6PZ 0.56577 -0.01284 0.87641 -0.27757 0.20882 79 7D 0 -0.09091 -0.16499 0.03830 -0.02601 0.05478 80 7D+1 -0.04609 0.07091 -0.01980 0.04785 -0.03375 81 7D-1 -0.06682 -0.02459 0.02518 -0.05393 -0.02325 82 7D+2 0.01092 0.16017 0.04649 -0.08075 0.10985 83 7D-2 0.01615 0.04151 0.05913 0.02677 0.06529 84 8D 0 0.16812 0.26971 0.00489 0.00290 -0.13421 85 8D+1 0.09070 -0.13553 0.03236 -0.09261 0.07541 86 8D-1 0.16189 0.04330 -0.06632 0.09480 0.09770 87 8D+2 0.02686 -0.30035 -0.03851 0.12730 -0.22280 88 8D-2 -0.04989 -0.06464 -0.22098 -0.03252 -0.05350 89 5 Cu 1S -0.01847 0.01034 -0.05596 0.01449 0.09177 90 2S 0.02397 0.02008 -0.11592 0.02831 0.26281 91 3S 1.06293 -0.16917 1.48772 -0.41595 -0.53686 92 4PX 0.00559 -0.00721 0.00230 -0.00049 0.01392 93 4PY 0.00803 -0.00325 -0.01106 0.00331 -0.00116 94 4PZ -0.00831 -0.01082 0.00225 -0.00010 -0.00900 95 5PX -0.39312 0.13134 -0.21801 0.11840 -0.15275 96 5PY -0.33468 0.08132 0.04496 0.02252 0.06075 97 5PZ 0.43840 0.11574 0.18278 0.02135 0.08164 98 6PX -0.09577 -0.08211 -0.34452 0.10969 0.00780 99 6PY -0.12205 -0.04106 -0.38500 0.12988 -0.41698 100 6PZ 0.10960 -0.22040 0.40489 -0.10171 0.17284 101 7D 0 -0.19922 -0.23708 0.02692 -0.17316 0.04852 102 7D+1 -0.05875 0.01665 -0.03074 -0.02969 0.10782 103 7D-1 -0.09080 0.12315 0.04787 0.13006 0.15051 104 7D+2 -0.17889 0.00593 0.06964 -0.08056 0.08680 105 7D-2 -0.19809 0.15160 0.18100 0.08839 -0.03265 106 8D 0 0.34913 0.42509 -0.03785 0.32044 -0.08859 107 8D+1 0.07687 -0.02119 0.03404 0.06542 -0.20467 108 8D-1 0.15964 -0.23028 -0.10656 -0.24255 -0.28247 109 8D+2 0.33343 -0.00530 -0.11348 0.14932 -0.16001 110 8D-2 0.34490 -0.27971 -0.30681 -0.17646 0.06448 111 6 Cu 1S 0.01133 -0.01210 0.04195 -0.00729 -0.01497 112 2S -0.14817 0.08056 0.08646 0.02599 -0.13300 113 3S -2.71348 1.18255 -1.40174 1.08005 -0.80687 114 4PX 0.00892 -0.00332 -0.01096 -0.01408 0.00707 115 4PY 0.01473 0.00165 0.02853 -0.00820 -0.00650 116 4PZ 0.00938 -0.01346 -0.02624 0.00052 0.03361 117 5PX -0.38497 0.35119 0.17340 0.40653 0.25115 118 5PY -0.76097 0.44945 0.03565 0.07600 -0.93500 119 5PZ -0.27598 0.20828 -0.49490 0.38033 0.31757 120 6PX -0.36281 0.13665 -0.85569 0.20741 -0.30147 121 6PY -0.35121 -0.02846 -0.17940 0.06480 0.13174 122 6PZ -0.32346 0.48840 -0.20891 0.19225 -0.15568 123 7D 0 0.00721 -0.18039 0.00255 -0.02281 0.05328 124 7D+1 -0.08897 0.10366 -0.00961 -0.02999 -0.07166 125 7D-1 -0.05696 -0.10064 0.02556 0.04590 0.04088 126 7D+2 -0.04101 0.05098 0.10614 0.03819 0.06250 127 7D-2 -0.01681 0.05889 0.03405 -0.04041 0.09021 128 8D 0 -0.00322 0.32259 -0.10479 0.07819 -0.02801 129 8D+1 0.16436 -0.17114 0.00276 0.07179 0.17528 130 8D-1 0.15349 0.17849 0.05155 -0.10779 -0.11622 131 8D+2 0.11218 -0.09190 -0.17076 -0.06217 -0.09244 132 8D-2 0.01447 -0.09549 -0.02968 0.08593 -0.18780 133 7 Cu 1S -0.02628 0.01249 -0.15879 0.04677 -0.00228 134 2S 0.06288 0.01836 -0.35247 0.10321 0.07788 135 3S 2.78429 -0.37283 2.72671 -0.79397 0.29559 136 4PX -0.02396 0.00020 0.00278 0.00355 -0.00694 137 4PY 0.01370 -0.00158 -0.00640 0.00426 0.00637 138 4PZ 0.01062 -0.00129 0.00375 0.00526 0.00194 139 5PX 0.67303 0.22981 0.16196 -0.28536 0.17114 140 5PY -0.53476 0.24169 -0.26122 -0.06579 -0.20873 141 5PZ -0.20911 0.44095 -0.11553 -0.32455 -0.05015 142 6PX 0.34266 -0.14591 0.64321 0.22040 0.10316 143 6PY -0.28114 -0.01389 0.07633 0.23113 -0.07750 144 6PZ -0.12792 -0.09612 -0.22247 0.66342 -0.01589 145 7D 0 0.05654 -0.06300 -0.00401 0.19413 0.09003 146 7D+1 0.02397 0.07087 -0.04416 -0.03233 -0.09425 147 7D-1 0.02853 -0.08453 -0.13357 0.01331 0.00816 148 7D+2 0.06241 0.08755 -0.12290 -0.01941 0.14026 149 7D-2 0.07052 -0.01302 -0.02278 -0.09697 0.13232 150 8D 0 -0.09960 0.08167 0.01437 -0.31525 -0.15469 151 8D+1 -0.01818 -0.11700 0.09939 0.04010 0.18609 152 8D-1 -0.03386 0.14564 0.25488 -0.02852 0.00404 153 8D+2 -0.11242 -0.14024 0.21441 0.02318 -0.24523 154 8D-2 -0.13575 0.03853 0.02424 0.16260 -0.24298 155 8 C 1S 0.00890 -0.00561 0.04906 -0.01423 -0.01145 156 2S -0.63274 0.14898 -1.27850 0.37473 0.73441 157 3S 1.51659 -0.30433 2.65403 -0.78071 -1.41512 158 4PX 0.01942 0.05246 0.06936 0.03264 0.05110 159 4PY 0.28629 0.00884 0.07953 0.00693 0.08727 160 4PZ -0.12063 0.07671 -0.03352 0.08709 -0.07133 161 5PX -0.07175 -0.22760 -0.33887 0.07933 -0.67031 162 5PY -0.31134 -0.10968 0.37828 -0.12833 -0.15696 163 5PZ 0.14899 -0.28276 0.00272 -0.05905 0.54835 164 9 O 1S 0.00452 0.00021 -0.00837 0.00232 0.00261 165 2S -0.06240 0.00201 0.03987 -0.01122 -0.00088 166 3S -0.15056 0.02995 -0.25076 0.07601 0.09443 167 4PX -0.02719 -0.10368 -0.20273 0.00215 -0.22880 168 4PY 0.15715 -0.07831 0.31051 -0.13030 0.15627 169 4PZ -0.05452 -0.10882 -0.04643 -0.07949 0.09269 170 5PX 0.08463 0.20907 0.42120 -0.03741 0.51966 171 5PY -0.06887 0.13008 -0.41611 0.18554 -0.29555 172 5PZ -0.00938 0.24204 -0.01639 0.15211 -0.23919 146 147 148 149 150 V V V V V EIGENVALUES -- 0.94889 0.96788 0.98828 0.99418 1.04099 1 1 Cu 1S -0.15438 0.16324 0.04409 -0.00357 0.03430 2 2S -0.26103 0.29688 0.12008 0.00088 0.05058 3 3S 2.87369 -1.30162 -0.46818 -0.39669 -0.36473 4 4PX 0.00053 -0.00338 -0.00198 -0.01250 -0.00505 5 4PY 0.00616 -0.00838 -0.01033 0.00120 -0.00508 6 4PZ 0.01504 -0.00264 -0.00169 -0.01277 0.00434 7 5PX -0.00551 0.14186 -0.00466 0.21213 0.20947 8 5PY -0.72145 0.30766 0.15816 -0.01809 0.09371 9 5PZ -0.34632 0.05133 -0.03301 0.16483 -0.03962 10 6PX 0.00944 0.00840 0.04218 -0.03454 0.02183 11 6PY -0.27650 0.27751 0.10770 0.11821 0.01365 12 6PZ -0.19257 0.15623 0.07746 0.03518 0.11829 13 7D 0 0.03600 -0.05974 -0.03899 0.10448 0.02301 14 7D+1 -0.16317 -0.04647 -0.00465 0.28843 -0.00112 15 7D-1 -0.14733 0.12951 0.10581 0.02654 -0.06455 16 7D+2 0.04347 -0.07891 -0.09166 -0.01074 -0.09688 17 7D-2 0.18243 0.05857 0.07576 -0.00497 0.17081 18 8D 0 -0.10151 0.14845 0.07936 -0.20629 -0.04260 19 8D+1 0.33825 0.08087 0.01387 -0.58711 -0.00598 20 8D-1 0.32804 -0.27817 -0.20210 -0.04608 0.13274 21 8D+2 -0.11811 0.17179 0.18012 0.02890 0.21863 22 8D-2 -0.35945 -0.12553 -0.15161 0.02260 -0.37381 23 2 Cu 1S -0.00057 0.00104 0.00951 -0.00759 0.08235 24 2S -0.00103 -0.08806 0.01757 -0.01310 0.16761 25 3S 0.00013 -0.92005 0.19751 -0.02444 -0.94884 26 4PX -0.01040 -0.00178 0.00992 0.02284 -0.00164 27 4PY -0.00592 -0.00302 0.00929 -0.00952 -0.01587 28 4PZ -0.01353 0.00206 -0.01116 -0.01163 0.00849 29 5PX 0.08306 0.33433 0.12597 0.11938 0.19988 30 5PY 0.05606 0.46061 -0.16589 0.05387 0.09703 31 5PZ 0.13277 -0.41492 -0.01896 -0.10393 -0.19080 32 6PX -0.39068 0.49924 0.03685 0.11190 0.11526 33 6PY -0.22938 0.05456 0.02045 -0.03918 0.14883 34 6PZ -0.53784 -0.37882 -0.07811 -0.07054 -0.18077 35 7D 0 0.00126 0.00378 0.02691 0.09134 0.04032 36 7D+1 -0.03572 -0.04356 0.08680 0.18596 -0.02949 37 7D-1 0.03871 0.03274 0.10845 0.04691 -0.10833 38 7D+2 -0.03876 0.06434 0.04633 -0.02889 -0.02734 39 7D-2 0.01687 -0.01432 -0.03873 0.09960 0.13141 40 8D 0 0.01071 -0.01990 -0.06754 -0.18554 -0.07506 41 8D+1 0.09414 0.10735 -0.15473 -0.31996 0.10844 42 8D-1 -0.12402 -0.00997 -0.21069 -0.07435 0.22155 43 8D+2 0.11222 -0.10652 -0.10747 0.03367 0.02835 44 8D-2 -0.05752 -0.03035 0.04713 -0.22082 -0.26298 45 3 Cu 1S 0.14547 0.16467 0.05915 -0.00134 0.04391 46 2S 0.24013 0.30002 0.14553 0.00467 0.06775 47 3S -2.76996 -1.30391 -0.75045 -0.44915 -0.58054 48 4PX 0.01405 0.00382 0.00578 0.00534 -0.00231 49 4PY 0.00342 -0.00381 -0.00620 0.01185 -0.00505 50 4PZ 0.00616 0.00762 0.00839 0.01269 0.00729 51 5PX -0.52517 -0.08803 -0.08653 -0.05170 0.04342 52 5PY 0.37898 0.16311 0.17658 -0.16584 0.04850 53 5PZ -0.43904 -0.28700 -0.11833 -0.21091 -0.25402 54 6PX -0.23710 -0.23075 -0.10658 -0.08993 -0.11391 55 6PY 0.11580 0.13589 0.04114 0.08859 -0.05110 56 6PZ -0.16060 -0.17959 -0.12444 -0.04198 -0.06223 57 7D 0 -0.05959 0.05100 0.05737 0.04501 0.07308 58 7D+1 0.15601 0.06859 0.11010 0.22735 0.04983 59 7D-1 0.14914 -0.10412 -0.09284 0.16522 -0.15750 60 7D+2 -0.03888 0.07973 0.04827 -0.09973 -0.03074 61 7D-2 -0.16923 -0.09381 -0.06946 0.07335 0.10352 62 8D 0 0.10327 -0.12356 -0.11420 -0.08170 -0.16589 63 8D+1 -0.34470 -0.15302 -0.21405 -0.46015 -0.11917 64 8D-1 -0.27635 0.22028 0.18818 -0.33512 0.34573 65 8D+2 0.07956 -0.15231 -0.09287 0.21441 0.07096 66 8D-2 0.37559 0.21498 0.13951 -0.14097 -0.21636 67 4 Cu 1S 0.02099 -0.02603 -0.02010 0.01813 -0.03808 68 2S -0.09008 0.07559 -0.08586 0.07523 -0.11159 69 3S -2.31666 2.80403 0.08353 0.31720 0.21522 70 4PX -0.00076 0.02646 -0.01273 0.00786 0.00912 71 4PY -0.00326 0.00367 -0.01397 0.00028 0.01048 72 4PZ -0.01829 0.02513 -0.01364 0.00115 -0.01655 73 5PX 0.07713 -0.31965 0.12736 -0.00352 -0.09442 74 5PY -0.97670 -0.00044 0.26528 -0.15434 -0.33155 75 5PZ 0.63024 -0.59467 0.19249 -0.16014 0.15495 76 6PX -0.07926 -0.00218 0.03783 0.13149 0.03778 77 6PY -0.34873 0.26504 -0.00273 0.01827 0.03072 78 6PZ 0.22324 -0.25413 0.02106 -0.03121 -0.14339 79 7D 0 0.03535 -0.00206 0.03115 0.00834 0.01915 80 7D+1 0.00654 -0.05993 0.18440 0.03615 0.02077 81 7D-1 0.04019 0.10600 0.13959 -0.01059 -0.12584 82 7D+2 -0.10717 0.11760 -0.09898 0.03703 -0.01509 83 7D-2 -0.02449 0.01685 0.00587 -0.03298 0.10374 84 8D 0 -0.08284 -0.03635 -0.05951 -0.00921 -0.04917 85 8D+1 -0.03199 0.08969 -0.35366 -0.09095 -0.03579 86 8D-1 -0.10167 -0.20412 -0.25978 0.01002 0.26189 87 8D+2 0.24333 -0.31127 0.19938 -0.07011 -0.00701 88 8D-2 0.08464 -0.00491 -0.00879 0.08555 -0.18466 89 5 Cu 1S -0.00528 0.21361 0.05409 0.03877 0.07749 90 2S -0.00917 0.42191 0.08469 0.03763 0.14680 91 3S 0.05854 -2.70349 -0.33449 -0.95094 -0.21580 92 4PX 0.00116 -0.01954 0.00019 -0.00720 0.00860 93 4PY 0.00032 0.00231 0.00475 -0.00352 -0.01589 94 4PZ 0.00128 0.01242 -0.00192 0.00628 0.00049 95 5PX 0.13067 0.59634 0.03952 0.33179 -0.05140 96 5PY 0.09665 0.05879 -0.15133 -0.07002 0.10566 97 5PZ 0.21520 -0.42972 0.05196 -0.19281 0.00601 98 6PX 0.21132 0.37339 0.06161 0.08610 0.00260 99 6PY 0.14373 -0.30715 -0.01535 -0.02460 -0.00209 100 6PZ 0.31967 -0.12666 -0.00708 -0.04160 0.01741 101 7D 0 -0.11073 -0.07040 0.01867 -0.03024 -0.00470 102 7D+1 0.00572 -0.26469 0.20626 -0.10836 -0.01711 103 7D-1 0.03021 -0.00231 0.16388 -0.05990 -0.15701 104 7D+2 0.00894 0.14332 0.00398 0.01067 -0.10879 105 7D-2 0.06953 -0.09448 -0.08244 -0.00132 0.09461 106 8D 0 0.23275 0.14016 -0.03595 0.08277 0.03052 107 8D+1 -0.02261 0.54402 -0.40962 0.23479 0.04391 108 8D-1 -0.04914 0.01176 -0.33732 0.11815 0.32982 109 8D+2 -0.03104 -0.29262 -0.01894 -0.01884 0.23714 110 8D-2 -0.14034 0.18191 0.17307 0.03775 -0.16644 111 6 Cu 1S -0.02034 -0.02464 -0.02210 0.01913 -0.03910 112 2S 0.09238 0.08506 -0.07829 0.08193 -0.10582 113 3S 2.26548 2.86235 0.28828 0.37294 0.33346 114 4PX -0.01659 -0.01200 0.00953 0.00129 0.01339 115 4PY -0.00693 -0.01932 -0.00148 -0.00356 0.01123 116 4PZ -0.00643 -0.03046 0.01983 -0.00748 -0.01086 117 5PX 0.14244 0.38194 -0.18470 0.19800 -0.05140 118 5PY 1.10179 0.43881 0.16977 -0.00919 -0.22567 119 5PZ -0.28694 0.40765 -0.30807 0.11956 0.18879 120 6PX 0.10138 0.12066 0.01589 0.08560 0.13378 121 6PY 0.35654 0.33990 0.00474 -0.01201 0.09863 122 6PZ -0.19526 -0.08003 -0.06216 -0.11821 -0.03230 123 7D 0 0.06005 0.05662 0.04849 -0.00723 0.05559 124 7D+1 -0.10585 -0.04573 0.23468 -0.00469 -0.03186 125 7D-1 0.05071 0.05691 0.03630 0.06067 -0.06693 126 7D+2 -0.00328 0.14200 -0.01321 -0.01498 -0.07301 127 7D-2 0.01754 -0.03619 -0.03792 0.00118 0.11825 128 8D 0 -0.15125 -0.10973 -0.08976 0.01889 -0.10298 129 8D+1 0.24605 0.10887 -0.44494 -0.00464 0.09485 130 8D-1 -0.08894 -0.20094 -0.06375 -0.13594 0.09811 131 8D+2 0.00169 -0.29515 0.03406 0.03875 0.13902 132 8D-2 -0.05273 0.04007 0.06937 0.01514 -0.24533 133 7 Cu 1S 0.00470 -0.06276 -0.01849 -0.04796 -0.06412 134 2S 0.00983 -0.13463 -0.02388 -0.04690 -0.09164 135 3S -0.10470 0.74749 0.83560 1.23405 1.71184 136 4PX -0.01089 0.00770 -0.01402 -0.02326 -0.01921 137 4PY -0.00774 0.01206 0.01257 -0.00605 0.02695 138 4PZ -0.01776 -0.01050 0.00277 0.01795 0.00097 139 5PX -0.05343 -0.00393 0.21837 0.35530 0.48272 140 5PY -0.01461 0.38814 -0.15775 0.19270 -0.20051 141 5PZ -0.04447 -0.15680 -0.08735 -0.32051 -0.25770 142 6PX -0.27005 -0.00490 0.02309 0.14065 0.21062 143 6PY -0.15717 0.14146 -0.02997 -0.16278 -0.00378 144 6PZ -0.36760 -0.03911 -0.03635 -0.03310 -0.16147 145 7D 0 -0.13096 -0.06349 0.04079 0.03413 0.02076 146 7D+1 -0.05555 -0.02847 0.09836 0.19341 0.04097 147 7D-1 0.15111 -0.02536 -0.04103 0.11785 -0.17731 148 7D+2 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0.08314 -0.06647 0.01159 -0.06786 0.05639 15 7D-1 -0.19166 -0.12872 0.02578 -0.18298 -0.04996 16 7D+2 -0.00209 0.16483 0.15498 -0.01459 0.10799 17 7D-2 0.06028 -0.17796 0.04121 -0.04974 0.05377 18 8D 0 0.01030 -0.12750 -0.07972 0.19125 0.13209 19 8D+1 -0.17903 0.15483 -0.06466 0.20114 -0.15307 20 8D-1 0.40485 0.30075 -0.06118 0.46654 0.12396 21 8D+2 0.02052 -0.36938 -0.40449 0.02782 -0.29234 22 8D-2 -0.12393 0.40133 -0.14241 0.14949 -0.16380 23 2 Cu 1S -0.00225 -0.00226 -0.00317 -0.06841 -0.05297 24 2S -0.00642 -0.00595 0.04054 -0.27628 -0.20855 25 3S -0.00886 0.02053 0.37852 -1.47633 -1.06907 26 4PX 0.01336 -0.00571 0.01494 -0.02898 0.00099 27 4PY 0.00888 -0.00268 -0.01231 -0.02353 -0.00418 28 4PZ 0.02076 -0.00814 -0.00626 0.00401 0.03450 29 5PX -0.22285 -0.15712 0.56203 1.22775 1.38624 30 5PY -0.13166 -0.06480 -0.61133 -0.48514 -0.07786 31 5PZ -0.32097 -0.18657 -0.15292 -1.14522 -0.16222 32 6PX -0.01317 -0.40898 0.37406 0.05966 0.20186 33 6PY -0.00153 -0.24466 -0.58264 0.03452 0.09402 34 6PZ -0.00052 -0.59000 -0.04491 -0.21650 0.04444 35 7D 0 -0.03155 0.07218 0.02140 0.16212 0.04386 36 7D+1 0.09097 0.01257 -0.07753 -0.02350 -0.02786 37 7D-1 -0.13305 -0.05479 -0.02281 0.02280 0.06550 38 7D+2 0.12468 0.01923 0.05764 0.15074 0.09797 39 7D-2 -0.04792 -0.06217 0.04442 0.15661 0.17185 40 8D 0 0.07656 -0.16215 -0.06267 -0.49283 -0.09858 41 8D+1 -0.18046 -0.01206 0.24090 0.03642 0.05713 42 8D-1 0.25304 0.09278 0.04450 -0.04594 -0.19688 43 8D+2 -0.24275 -0.01418 -0.19399 -0.41199 -0.26488 44 8D-2 0.08533 0.12673 -0.11823 -0.43984 -0.51863 45 3 Cu 1S 0.01780 0.15500 -0.06041 0.11591 -0.07539 46 2S 0.04903 0.26729 -0.14062 0.30028 -0.02544 47 3S -0.66534 -2.81695 0.04447 0.49962 2.19875 48 4PX 0.01568 0.01348 0.00379 -0.01413 -0.02040 49 4PY -0.00339 -0.00955 0.00039 0.00599 0.00173 50 4PZ -0.00117 0.02160 -0.00262 -0.01414 -0.01507 51 5PX -0.30966 -0.44921 0.20816 0.63137 0.54313 52 5PY 0.04528 0.35964 -0.55446 -0.10824 0.27907 53 5PZ 0.00949 -0.71334 -0.30952 0.12100 0.91110 54 6PX 0.01352 -0.25132 -0.05758 -0.11464 0.10834 55 6PY 0.05004 0.05955 0.33888 0.20059 -0.17546 56 6PZ -0.08864 -0.15542 0.13472 0.16086 0.09416 57 7D 0 -0.04138 0.13147 0.09460 0.05994 -0.10911 58 7D+1 0.03306 0.18629 -0.03576 -0.09998 -0.12642 59 7D-1 0.01415 -0.16035 0.09547 0.03892 -0.06714 60 7D+2 0.16903 0.00716 0.07424 -0.07771 -0.10309 61 7D-2 -0.13063 -0.03354 0.04530 0.03331 -0.00838 62 8D 0 0.08331 -0.30373 -0.28114 -0.18197 0.31067 63 8D+1 -0.05931 -0.42195 0.07774 0.26826 0.34082 64 8D-1 -0.03885 0.36025 -0.25168 -0.09862 0.16813 65 8D+2 -0.36501 -0.01707 -0.17470 0.19669 0.24846 66 8D-2 0.27045 0.09029 -0.13968 -0.07507 0.03298 67 4 Cu 1S 0.00256 0.05716 0.03012 0.09497 -0.08958 68 2S -0.02685 0.16321 -0.00206 0.26772 -0.38778 69 3S -0.66816 -0.36089 -1.65008 0.85937 -2.06436 70 4PX -0.00479 -0.00347 0.00024 0.01543 -0.00362 71 4PY 0.00934 -0.00658 0.01139 -0.02593 0.01676 72 4PZ -0.01664 -0.00413 -0.00384 0.00165 -0.04772 73 5PX 0.04092 -0.09552 0.12142 -0.00261 0.69557 74 5PY -0.21204 -0.70755 -1.33685 0.62075 -0.38502 75 5PZ 0.30743 -0.27557 0.14686 -0.94260 1.04839 76 6PX 0.01702 -0.22231 0.41164 0.21541 0.50218 77 6PY -0.12410 -0.23463 0.08533 -0.57311 0.19636 78 6PZ 0.03831 0.04364 0.20972 -0.33105 0.26394 79 7D 0 -0.00562 0.07619 0.03373 -0.18374 0.10650 80 7D+1 0.08699 0.04223 -0.00920 -0.10267 0.10628 81 7D-1 -0.16626 0.00101 -0.00556 0.00598 0.07145 82 7D+2 0.04660 -0.01878 -0.05367 -0.08185 -0.00823 83 7D-2 0.05544 -0.17557 -0.27250 0.11945 -0.06152 84 8D 0 0.01156 -0.13269 -0.08702 0.52352 -0.23947 85 8D+1 -0.18322 -0.08300 0.00930 0.25666 -0.30147 86 8D-1 0.32949 -0.02628 0.01292 -0.01312 -0.19684 87 8D+2 -0.09976 0.08581 0.12730 0.25997 0.04838 88 8D-2 -0.11335 0.40818 0.69696 -0.32563 0.12742 89 5 Cu 1S -0.00236 -0.00602 0.05111 0.17331 0.12369 90 2S -0.00390 -0.01292 0.11490 0.26219 0.18165 91 3S 0.03770 0.02556 -0.79959 -1.96272 -1.47898 92 4PX -0.00744 0.00579 0.00021 -0.01531 -0.01254 93 4PY -0.00443 0.00410 0.00692 -0.00333 -0.00241 94 4PZ -0.01134 0.00984 -0.00255 0.01366 0.01005 95 5PX 0.14896 -0.07043 0.15211 0.48299 0.67205 96 5PY 0.09945 -0.03979 -0.26315 -0.71427 -0.35126 97 5PZ 0.23478 -0.11653 -0.01094 -0.37260 0.14022 98 6PX 0.00290 0.20748 -0.04968 0.25755 0.13433 99 6PY 0.00731 0.12881 -0.06095 0.19642 0.09993 100 6PZ 0.00765 0.30732 0.08334 -0.18882 -0.21786 101 7D 0 0.01733 0.05745 -0.03901 -0.00703 -0.11238 102 7D+1 0.12552 -0.03616 0.01226 -0.09508 -0.01651 103 7D-1 -0.20810 0.02708 0.01486 0.06080 0.00513 104 7D+2 0.17166 -0.03386 -0.03638 -0.00820 0.07265 105 7D-2 -0.09815 -0.01407 -0.07659 -0.13903 -0.07087 106 8D 0 -0.04456 -0.12806 0.10381 0.04848 0.33149 107 8D+1 -0.26820 0.07123 -0.01560 0.24028 0.03032 108 8D-1 0.44758 -0.04771 -0.01704 -0.16567 -0.01567 109 8D+2 -0.36687 0.06378 0.09980 0.05486 -0.17203 110 8D-2 0.21238 0.03513 0.18726 0.42390 0.22371 111 6 Cu 1S -0.00093 -0.05515 0.02578 -0.06729 0.11284 112 2S 0.03077 -0.15140 -0.01925 -0.30772 0.36537 113 3S 0.64091 0.40812 -1.71466 -1.57271 1.49380 114 4PX -0.00933 -0.00487 -0.00009 0.03369 0.00073 115 4PY -0.01764 0.00014 0.01245 0.02930 -0.03551 116 4PZ -0.00184 -0.00778 -0.00723 0.00578 -0.00002 117 5PX 0.15912 -0.43549 0.34759 -0.24539 0.73124 118 5PY 0.35606 0.46458 -1.19513 -0.69504 1.24620 119 5PZ -0.02608 -0.55766 0.52591 -0.61824 0.04804 120 6PX -0.02427 0.03413 -0.02144 0.13358 0.57823 121 6PY 0.11860 0.12491 -0.18344 -0.24663 -0.28754 122 6PZ -0.02974 -0.27980 -0.47726 -0.45941 0.38266 123 7D 0 -0.05867 0.17076 -0.23585 -0.01479 0.11331 124 7D+1 0.05201 -0.05147 0.01566 0.09383 -0.11520 125 7D-1 -0.03035 -0.11232 0.08619 0.05819 -0.18724 126 7D+2 0.14740 0.02726 -0.03089 0.02483 -0.02317 127 7D-2 -0.12013 0.02379 -0.09950 -0.01994 -0.12370 128 8D 0 0.12443 -0.39853 0.59367 -0.00406 -0.30117 129 8D+1 -0.10160 0.12817 -0.04185 -0.27449 0.28657 130 8D-1 0.07218 0.22210 -0.24074 -0.10924 0.52737 131 8D+2 -0.29616 -0.06415 0.08380 -0.03407 0.08562 132 8D-2 0.24288 -0.10428 0.24866 0.07656 0.34205 133 7 Cu 1S 0.00518 0.00116 -0.03908 -0.02075 -0.00893 134 2S 0.00893 -0.00514 0.15698 -0.03173 -0.00150 135 3S -0.10218 -0.13982 3.82489 0.98485 0.73109 136 4PX 0.00300 -0.00584 -0.04144 0.00919 -0.00129 137 4PY 0.00055 -0.00587 0.00996 0.00573 0.00087 138 4PZ 0.00270 -0.01192 0.02314 0.00018 -0.00932 139 5PX 0.02676 -0.44013 1.25862 -0.00194 1.01786 140 5PY 0.03332 -0.22434 -0.27311 -0.47717 0.25215 141 5PZ 0.08573 -0.54745 -0.80784 -0.90664 0.78070 142 6PX -0.11010 -0.28984 0.59415 0.13600 0.12224 143 6PY -0.05397 -0.15243 -0.64582 -0.42129 -0.29314 144 6PZ -0.13428 -0.38838 -0.16245 0.04345 0.05769 145 7D 0 -0.01303 -0.02359 -0.07498 -0.09335 0.18850 146 7D+1 0.01179 0.08981 -0.02622 0.11790 -0.02239 147 7D-1 -0.01497 -0.12413 -0.17511 -0.02202 0.02245 148 7D+2 0.02827 0.13279 -0.16827 0.05628 -0.09429 149 7D-2 -0.00652 -0.05306 0.01379 0.06555 -0.04836 150 8D 0 0.01562 0.11988 0.18611 0.24312 -0.53411 151 8D+1 -0.02009 -0.21127 0.04959 -0.38239 0.02322 152 8D-1 0.02648 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172 5PZ 0.07323 0.12622 0.08629 -0.02062 0.16836 156 157 158 159 160 V V V V V EIGENVALUES -- 1.18641 1.21573 1.25560 1.25992 1.28059 1 1 Cu 1S 0.03610 -0.00933 0.00810 0.16279 0.02852 2 2S 0.07869 -0.03652 -0.01145 0.31564 0.06286 3 3S -0.02475 -0.38517 -0.58001 -0.83945 -0.09130 4 4PX 0.01606 0.00026 -0.01051 -0.00411 0.00912 5 4PY 0.00233 0.00377 0.00219 0.00487 -0.00871 6 4PZ -0.00316 -0.01326 -0.01816 -0.00113 0.00811 7 5PX -0.35411 0.23903 -0.19947 -0.08117 -0.29106 8 5PY 0.03828 -0.11814 0.09912 0.23502 0.19845 9 5PZ -0.05250 0.27009 0.43307 -0.16066 -0.20145 10 6PX 0.13782 -0.15005 0.34592 0.13024 0.24343 11 6PY -0.01808 0.19323 0.07098 0.00595 -0.13277 12 6PZ 0.03289 -0.03542 -0.17044 0.27327 0.13159 13 7D 0 0.05614 0.11953 0.15117 -0.06717 -0.07326 14 7D+1 -0.05982 0.00678 -0.03245 0.00593 -0.06440 15 7D-1 -0.00435 0.02843 0.07265 -0.01444 -0.03699 16 7D+2 -0.06417 0.03043 -0.00512 -0.02579 -0.08856 17 7D-2 -0.07248 0.04130 0.01521 -0.02477 -0.06170 18 8D 0 -0.12025 -0.29240 -0.40323 0.20164 0.20118 19 8D+1 0.15364 -0.04099 0.09907 -0.00510 0.16415 20 8D-1 0.00141 -0.07850 -0.19320 0.03947 0.10213 21 8D+2 0.17224 -0.10438 0.03304 0.10407 0.24646 22 8D-2 0.19164 -0.12121 -0.00583 0.07209 0.17997 23 2 Cu 1S -0.01666 0.08098 0.00282 -0.08393 0.00924 24 2S -0.05737 0.22155 0.00399 -0.19091 0.01444 25 3S -0.22771 0.18123 -0.06406 0.41335 -0.26003 26 4PX 0.00228 -0.00282 -0.00699 -0.03352 0.00027 27 4PY -0.00155 0.01545 -0.00737 0.01150 -0.00205 28 4PZ 0.00845 -0.00339 -0.01425 0.01878 0.00409 29 5PX 0.04072 0.19009 0.33688 0.16002 0.07397 30 5PY -0.04131 -0.34370 0.24055 -0.04351 0.07871 31 5PZ -0.24967 0.04503 0.50593 -0.06958 -0.11310 32 6PX 0.09900 -0.23234 -0.11037 -1.01501 0.06745 33 6PY 0.04141 0.10000 -0.15136 0.56551 0.06199 34 6PZ 0.06054 0.11955 -0.31022 0.45201 0.10260 35 7D 0 0.07963 -0.02676 -0.06465 0.06913 0.01032 36 7D+1 0.08223 -0.14527 0.10661 0.10729 -0.10898 37 7D-1 -0.13778 -0.03721 -0.14618 0.00637 0.08563 38 7D+2 0.10066 0.11345 0.13992 -0.01148 -0.09948 39 7D-2 -0.06704 -0.04288 -0.03651 0.08453 0.04548 40 8D 0 -0.21027 0.07272 0.17644 -0.18234 -0.02452 41 8D+1 -0.21766 0.39725 -0.28971 -0.29740 0.30141 42 8D-1 0.35620 0.09890 0.39617 -0.01656 -0.23818 43 8D+2 -0.26172 -0.30825 -0.38047 0.04031 0.27334 44 8D-2 0.16609 0.11220 0.09746 -0.22477 -0.13209 45 3 Cu 1S -0.02693 -0.02224 -0.02503 0.15643 -0.04503 46 2S -0.03292 -0.05356 -0.02079 0.30499 -0.09507 47 3S 0.43715 -0.18995 0.70280 -0.75454 0.19091 48 4PX -0.01448 0.00564 -0.00928 -0.00342 0.00616 49 4PY 0.00154 0.00750 -0.01628 0.00424 0.01613 50 4PZ 0.00967 0.00124 -0.01223 0.00052 0.00156 51 5PX 0.27327 0.01992 0.46729 0.05622 -0.05372 52 5PY -0.09444 -0.31686 0.08145 0.27459 -0.35931 53 5PZ -0.11333 -0.19327 0.01376 -0.02640 -0.11572 54 6PX -0.01033 -0.12602 -0.22457 -0.20080 0.02129 55 6PY 0.04238 0.21344 -0.03603 -0.15245 0.24734 56 6PZ 0.13694 0.08221 0.28846 -0.12617 0.14033 57 7D 0 0.11346 0.02140 0.04166 0.00872 0.02925 58 7D+1 -0.04631 0.02157 -0.06777 -0.01502 0.05348 59 7D-1 0.02512 0.03280 -0.01306 -0.01624 0.09126 60 7D+2 -0.05458 0.04992 -0.12056 -0.05706 0.08294 61 7D-2 -0.01600 0.08157 -0.08283 -0.05807 0.09413 62 8D 0 -0.27803 -0.09176 -0.14576 -0.01592 -0.08918 63 8D+1 0.12332 -0.05278 0.18179 0.03674 -0.13493 64 8D-1 -0.06629 -0.10712 0.03064 0.07338 -0.23801 65 8D+2 0.13246 -0.12414 0.31688 0.16291 -0.23035 66 8D-2 0.01733 -0.21539 0.20033 0.17379 -0.25891 67 4 Cu 1S -0.06068 0.02765 -0.00710 -0.02378 -0.02435 68 2S -0.10351 0.05922 -0.04866 -0.06538 -0.07084 69 3S 0.89487 -0.23652 0.05931 0.11632 -0.46238 70 4PX -0.01873 0.01879 -0.01602 0.00922 -0.03299 71 4PY 0.00856 -0.00858 -0.02441 -0.01896 0.00607 72 4PZ 0.00812 0.00432 0.00549 -0.01552 -0.00880 73 5PX 0.24276 -0.44746 0.37158 -0.84112 0.87047 74 5PY 0.22439 -0.22447 0.38516 0.50220 0.36969 75 5PZ -0.33035 0.07131 0.14570 0.72669 0.38143 76 6PX -0.20051 0.35475 -0.15434 0.19486 -0.42676 77 6PY -0.08646 0.05751 -0.22735 -0.14065 -0.27365 78 6PZ -0.14875 0.00363 -0.07770 -0.17115 -0.11631 79 7D 0 -0.10980 0.06335 -0.00108 0.19490 -0.01209 80 7D+1 -0.00424 -0.04392 0.17806 -0.14508 0.24839 81 7D-1 0.06331 0.01567 0.19224 0.08523 -0.07220 82 7D+2 0.20552 -0.16539 -0.01230 0.05072 0.08055 83 7D-2 -0.16948 0.12328 0.13555 0.00942 0.01522 84 8D 0 0.27508 -0.17507 -0.00472 -0.54976 0.01323 85 8D+1 0.02401 0.10718 -0.48454 0.41313 -0.68454 86 8D-1 -0.16455 -0.03641 -0.51014 -0.22014 0.18190 87 8D+2 -0.50387 0.41646 0.02821 -0.16303 -0.22969 88 8D-2 0.39363 -0.29059 -0.35877 -0.02296 -0.06788 89 5 Cu 1S 0.02491 -0.07099 -0.00027 0.10628 -0.00015 90 2S 0.03563 -0.11823 -0.01182 0.38756 -0.00593 91 3S -0.25908 0.23735 -0.13756 1.90819 -0.08626 92 4PX -0.01123 -0.00294 0.00278 0.04629 0.01430 93 4PY -0.00536 -0.00416 0.00386 -0.00411 0.01058 94 4PZ -0.01158 0.00021 0.00902 -0.02821 0.02313 95 5PX 0.09661 0.02736 -0.04933 -1.17127 -0.22991 96 5PY -0.04864 -0.07443 -0.05777 -0.20523 -0.18164 97 5PZ -0.00941 0.04944 -0.22207 0.88254 -0.41012 98 6PX 0.00353 -0.12034 0.06623 0.03643 0.19403 99 6PY -0.01650 0.14741 -0.00373 0.53411 0.12469 100 6PZ -0.08121 -0.00083 0.09675 -0.24051 0.24676 101 7D 0 -0.07767 -0.01152 0.08874 -0.06059 0.18227 102 7D+1 0.02540 0.01769 -0.03546 0.19967 -0.09911 103 7D-1 -0.02461 0.02095 0.00378 -0.05186 0.08011 104 7D+2 0.05279 0.03187 -0.02057 -0.25260 -0.13109 105 7D-2 0.01031 -0.01387 -0.03500 -0.07618 -0.05863 106 8D 0 0.17010 0.03231 -0.22231 0.18327 -0.47326 107 8D+1 -0.05781 -0.03558 0.09237 -0.53183 0.25690 108 8D-1 0.06059 -0.04212 -0.01425 0.12945 -0.20455 109 8D+2 -0.12106 -0.07276 0.05147 0.67707 0.33753 110 8D-2 -0.00434 0.03605 0.08171 0.23793 0.15169 111 6 Cu 1S 0.05765 0.04421 0.00243 -0.01811 0.01696 112 2S 0.09134 0.10092 0.03912 -0.04421 0.06103 113 3S -0.84335 -0.34810 -0.01760 0.21330 0.69929 114 4PX 0.02014 0.00966 -0.00049 0.02312 0.00934 115 4PY -0.00510 -0.01526 0.01903 -0.00989 -0.02114 116 4PZ -0.00657 -0.01492 -0.02348 -0.00003 -0.02904 117 5PX -0.20622 -0.16698 0.25401 -1.07261 0.15257 118 5PY -0.16605 -0.06810 -0.13222 0.35807 0.35176 119 5PZ 0.03559 0.53329 0.43206 0.41838 0.91884 120 6PX -0.01160 0.13309 -0.12217 0.24075 0.02716 121 6PY -0.12507 -0.09247 0.10813 -0.06465 0.01446 122 6PZ -0.18599 -0.34796 -0.20282 -0.11807 -0.48026 123 7D 0 0.01021 -0.01831 -0.17401 -0.11155 -0.09264 124 7D+1 0.10506 0.10190 -0.22879 -0.04619 -0.06887 125 7D-1 -0.17213 -0.22227 -0.01001 -0.02205 -0.17214 126 7D+2 -0.04260 -0.00520 -0.07641 0.21969 0.17231 127 7D-2 0.12792 0.10482 -0.00411 0.09829 -0.07395 128 8D 0 -0.02581 0.06828 0.45892 0.31190 0.26459 129 8D+1 -0.26797 -0.25984 0.61219 0.15017 0.19965 130 8D-1 0.42275 0.54806 0.03957 0.05025 0.47380 131 8D+2 0.12394 0.01810 0.20323 -0.61021 -0.45090 132 8D-2 -0.30388 -0.26780 0.02148 -0.28557 0.22958 133 7 Cu 1S 0.01906 -0.17166 0.01214 -0.03640 0.00548 134 2S 0.04160 -0.38559 0.03535 -0.20417 0.00969 135 3S -0.05759 0.93583 0.03119 -1.10286 -0.00188 136 4PX -0.00697 0.01199 0.01640 0.02673 -0.00100 137 4PY 0.00004 -0.03433 0.01443 -0.00729 0.00111 138 4PZ -0.01043 0.00725 0.02851 -0.01255 0.00157 139 5PX -0.05116 -0.06172 -0.18914 -0.63141 0.04836 140 5PY -0.15446 0.76974 -0.23105 0.47028 -0.00768 141 5PZ -0.13587 -0.28895 -0.36576 0.21331 -0.07369 142 6PX 0.00080 0.30497 0.42402 -0.13529 0.08147 143 6PY 0.04498 -0.64579 0.32114 -0.11237 0.08521 144 6PZ 0.04566 0.12201 0.62049 0.22150 0.17872 145 7D 0 -0.03277 -0.13618 -0.07364 -0.03794 -0.04303 146 7D+1 -0.10212 0.08630 0.05997 -0.01761 -0.00696 147 7D-1 0.18028 0.11349 -0.06078 0.03202 0.09616 148 7D+2 -0.13282 -0.10066 0.07909 0.01811 -0.06449 149 7D-2 0.13697 -0.26233 0.03669 -0.07061 0.06560 150 8D 0 0.10370 0.34719 0.18550 0.10230 0.13694 151 8D+1 0.22954 -0.23382 -0.14815 0.04492 0.01305 152 8D-1 -0.43742 -0.28167 0.14758 -0.09027 -0.27741 153 8D+2 0.30853 0.27301 -0.19556 -0.04442 0.18131 154 8D-2 -0.34594 0.66614 -0.09874 0.19038 -0.19359 155 8 C 1S 0.00068 -0.02159 0.00068 0.01586 -0.00116 156 2S -0.08942 0.26190 -0.01472 0.10424 -0.01403 157 3S 0.23713 -0.56768 0.03651 -0.29862 0.06980 158 4PX -0.10490 0.08429 0.09151 0.03049 -0.00587 159 4PY -0.05529 0.10729 0.06141 -0.13285 0.00132 160 4PZ -0.13472 -0.11780 0.14282 0.04026 -0.01573 161 5PX 0.09988 -0.02912 -0.12742 -0.02877 0.03953 162 5PY 0.10338 -0.18470 -0.06077 -0.15860 0.05500 163 5PZ 0.08329 0.08292 -0.19420 0.04924 0.04194 164 9 O 1S -0.00121 0.01083 -0.00065 -0.00419 -0.00087 165 2S 0.01015 -0.13421 0.00571 0.08780 0.00923 166 3S -0.02246 0.19918 -0.00500 -0.14960 -0.00919 167 4PX 0.04775 -0.01086 -0.03119 -0.02055 -0.00764 168 4PY 0.03084 -0.00726 -0.01816 -0.00304 -0.00163 169 4PZ 0.05982 0.01724 -0.04962 0.00776 -0.00869 170 5PX -0.07087 0.01378 0.08349 0.04028 0.02656 171 5PY -0.04777 0.08901 0.05117 -0.06094 0.00989 172 5PZ -0.08366 -0.04452 0.12622 0.02242 0.03280 161 162 163 164 165 V V V V V EIGENVALUES -- 1.29087 1.29735 1.31900 1.32552 1.60805 1 1 Cu 1S -0.04407 0.03576 -0.01899 -0.03158 0.68621 2 2S -0.14428 0.06017 -0.08737 -0.07680 1.39682 3 3S -0.37154 -0.31131 -0.50895 -0.17260 -0.46592 4 4PX 0.00338 -0.01783 -0.00436 -0.01671 -0.00209 5 4PY -0.01730 -0.00560 -0.00859 0.00346 0.00676 6 4PZ -0.00376 0.02127 -0.00306 -0.00565 0.00704 7 5PX 0.10234 0.37781 -0.60268 0.32313 0.02729 8 5PY -0.11120 0.01508 0.43982 -0.14449 -0.87024 9 5PZ 0.72250 -0.15464 0.24867 0.21982 -0.27835 10 6PX -0.01906 -0.18188 0.71072 -0.27952 0.02778 11 6PY 0.37095 0.06323 -0.17708 0.26054 0.47982 12 6PZ -0.53253 0.13070 -0.10408 -0.13369 -0.15626 13 7D 0 0.14711 -0.17309 0.03472 0.04529 0.05168 14 7D+1 -0.00054 0.05975 -0.06524 0.04264 0.00074 15 7D-1 0.07782 -0.06751 0.03576 0.01915 -0.05964 16 7D+2 0.01910 0.03502 -0.13534 0.11228 0.07338 17 7D-2 0.01678 0.10570 -0.09165 0.10187 0.01549 18 8D 0 -0.45214 0.44856 -0.11630 -0.13790 -0.19007 19 8D+1 0.00474 -0.17130 0.20934 -0.11974 0.00341 20 8D-1 -0.22232 0.16446 -0.09962 -0.05713 0.19537 21 8D+2 -0.10266 -0.10986 0.43034 -0.33061 -0.24609 22 8D-2 -0.06452 -0.28357 0.29545 -0.28459 -0.04555 23 2 Cu 1S -0.00101 -0.03976 -0.00180 -0.01399 -0.37136 24 2S -0.00208 -0.04486 -0.00616 -0.04393 -0.92965 25 3S 0.00548 1.74716 -0.07986 -0.37536 -1.28633 26 4PX -0.03157 0.01072 -0.01457 0.01509 -0.00411 27 4PY -0.01869 0.02487 -0.01307 -0.02844 -0.04970 28 4PZ -0.04546 -0.01862 -0.02140 0.00563 0.02284 29 5PX 0.96327 -0.57819 0.60868 -0.41310 -0.64055 30 5PY 0.59082 -0.70284 0.46856 0.88046 1.53025 31 5PZ 1.41439 0.75456 0.82978 -0.23506 -0.16393 32 6PX -0.73775 0.11312 -0.33690 0.47797 0.78387 33 6PY -0.42983 -0.09930 -0.27262 -0.45713 -0.34884 34 6PZ -1.06100 -0.05187 -0.54328 -0.03413 -0.40530 35 7D 0 -0.28765 0.03709 -0.18538 0.00955 -0.07202 36 7D+1 0.07570 0.19186 0.03005 0.11609 -0.00702 37 7D-1 0.02340 0.21371 0.02550 -0.17643 0.01535 38 7D+2 0.08891 0.04269 0.00137 -0.24329 -0.03581 39 7D-2 0.14286 -0.07774 0.12338 0.08693 -0.11742 40 8D 0 0.80114 -0.08665 0.53581 -0.04178 0.25898 41 8D+1 -0.20701 -0.53653 -0.09016 -0.35750 0.03157 42 8D-1 -0.07126 -0.60052 -0.07456 0.50565 -0.06773 43 8D+2 -0.24201 -0.10968 -0.00596 0.70521 0.11409 44 8D-2 -0.40041 0.24186 -0.36063 -0.26838 0.43166 45 3 Cu 1S 0.04535 0.02299 0.00794 -0.03401 0.69276 46 2S 0.14372 0.03828 0.06401 -0.08919 1.41359 47 3S 0.32905 -0.18298 0.49759 -0.25056 -0.40983 48 4PX -0.01024 -0.02347 -0.00258 -0.00361 -0.00979 49 4PY 0.01303 -0.00541 0.00658 0.01055 0.00289 50 4PZ -0.00630 0.01278 -0.00741 0.01447 -0.00411 51 5PX 0.51566 0.35031 0.58925 -0.10617 0.56972 52 5PY 0.49996 -0.16592 -0.46584 -0.25516 -0.55415 53 5PZ 0.16334 -0.33741 -0.21994 -0.18552 0.51677 54 6PX -0.32283 -0.25532 -0.44739 -0.00735 -0.03678 55 6PY -0.56800 0.13439 0.37318 0.30218 0.43907 56 6PZ 0.06480 0.17545 0.47171 0.03175 -0.23410 57 7D 0 0.03262 0.19733 0.14849 0.08485 0.00436 58 7D+1 -0.07558 -0.06333 -0.05567 0.00441 -0.05468 59 7D-1 -0.04128 -0.00745 0.08612 0.04913 0.05081 60 7D+2 -0.11788 -0.10871 -0.00467 0.05442 -0.00108 61 7D-2 -0.08161 -0.01405 0.06931 0.07552 0.08260 62 8D 0 -0.07823 -0.54548 -0.47810 -0.22545 -0.00138 63 8D+1 0.19944 0.16199 0.17288 -0.01255 0.17879 64 8D-1 0.14896 -0.00330 -0.26724 -0.14593 -0.17373 65 8D+2 0.36654 0.27267 0.01532 -0.16364 -0.00824 66 8D-2 0.26979 0.02670 -0.20489 -0.21761 -0.28268 67 4 Cu 1S 0.04248 0.03380 -0.00471 0.03432 -0.07571 68 2S 0.07255 0.05762 -0.03275 0.09662 -0.22475 69 3S -0.37078 -0.90410 -0.50851 0.87200 0.38267 70 4PX -0.01153 -0.00845 0.01271 0.00113 -0.00694 71 4PY 0.03259 0.00055 -0.00423 -0.00900 0.03820 72 4PZ 0.02184 -0.00164 -0.02073 0.02607 -0.00311 73 5PX 0.09068 -0.04974 -0.26071 -0.06113 -0.10934 74 5PY -1.11089 -0.47236 0.59089 0.20382 -0.78840 75 5PZ -0.30409 0.43118 0.97895 -0.79962 -0.18051 76 6PX -0.01049 0.08608 0.44962 -0.10954 -0.25225 77 6PY 1.08055 0.07118 -0.51811 0.20388 0.50383 78 6PZ 0.67839 0.11315 -0.56584 0.25145 0.61724 79 7D 0 -0.09781 0.04362 0.21088 -0.16140 -0.05270 80 7D+1 0.00321 0.08170 -0.05036 -0.01627 -0.02316 81 7D-1 -0.15205 -0.09392 -0.04652 0.16369 0.04577 82 7D+2 -0.10568 -0.04619 0.06466 -0.05972 -0.08002 83 7D-2 -0.11536 0.01924 0.01786 0.06746 -0.04155 84 8D 0 0.25920 -0.14471 -0.61380 0.45385 0.16947 85 8D+1 0.00285 -0.22913 0.11909 0.04046 0.08540 86 8D-1 0.44944 0.28377 0.14153 -0.48457 -0.17903 87 8D+2 0.30601 0.13013 -0.19556 0.17460 0.26463 88 8D-2 0.31409 -0.04524 -0.07050 -0.17620 0.13845 89 5 Cu 1S 0.00157 -0.03075 -0.01010 -0.07410 0.56640 90 2S 0.00618 -0.05233 -0.02899 -0.20968 1.19420 91 3S 0.02873 0.33217 -0.07168 -0.43209 1.03568 92 4PX 0.00273 0.00258 -0.00289 -0.00286 0.02170 93 4PY 0.00107 -0.01082 0.00172 0.02533 -0.01238 94 4PZ 0.00233 0.00710 -0.00375 -0.00806 -0.00967 95 5PX -0.25348 -0.07404 0.28178 0.24675 -1.03693 96 5PY -0.14560 0.19424 0.11107 -0.12123 1.24821 97 5PZ -0.33029 -0.08675 0.33366 -0.18054 0.18626 98 6PX 0.25431 -0.09776 -0.19501 -0.01830 0.08825 99 6PY 0.16100 -0.16084 -0.11464 -0.05072 -0.72901 100 6PZ 0.36841 0.16899 -0.28835 0.08425 0.24875 101 7D 0 0.11315 0.05945 -0.12892 -0.03037 0.08482 102 7D+1 -0.04361 -0.06348 0.04552 0.00840 0.02137 103 7D-1 0.02141 -0.01335 -0.01067 0.01200 -0.05188 104 7D+2 -0.06466 0.04199 0.05044 -0.04217 0.00706 105 7D-2 -0.04352 0.07757 0.03775 -0.07975 0.16772 106 8D 0 -0.31001 -0.15521 0.38618 0.06760 -0.29187 107 8D+1 0.12607 0.16361 -0.13009 0.00184 -0.06278 108 8D-1 -0.06867 0.02803 0.02650 -0.02482 0.17213 109 8D+2 0.18522 -0.11625 -0.14858 0.09556 -0.03812 110 8D-2 0.11576 -0.20063 -0.12161 0.19546 -0.57254 111 6 Cu 1S -0.04186 0.04260 0.01082 0.03104 -0.08167 112 2S -0.06878 0.08566 0.05070 0.08663 -0.23592 113 3S 0.39665 -0.73099 0.69792 0.78091 0.43021 114 4PX 0.03559 -0.00270 -0.02709 -0.01330 -0.01399 115 4PY -0.01930 -0.00056 -0.00752 -0.01982 0.03430 116 4PZ 0.01154 -0.00044 0.00370 -0.00330 -0.01379 117 5PX -0.72821 -0.08274 1.24272 0.33909 0.39727 118 5PY 0.77969 -0.49922 0.08927 0.59478 -0.47104 119 5PZ -0.54940 0.47079 0.28010 0.08870 0.54949 120 6PX 0.96158 -0.14711 -0.87821 -0.15050 -0.78951 121 6PY -0.50448 -0.01350 0.27855 0.02134 0.16272 122 6PZ 0.68086 -0.26111 -0.00688 -0.07878 -0.16512 123 7D 0 0.10674 -0.03716 0.10352 0.10175 -0.03246 124 7D+1 0.05694 0.01860 0.03061 0.05146 0.03285 125 7D-1 0.04842 -0.05189 -0.06002 -0.08980 -0.05720 126 7D+2 0.19681 -0.07415 -0.07677 0.07083 -0.00505 127 7D-2 0.07140 0.05499 -0.22738 -0.13459 -0.09317 128 8D 0 -0.31101 0.12830 -0.27523 -0.28250 0.10834 129 8D+1 -0.16825 -0.04553 -0.07952 -0.16317 -0.11865 130 8D-1 -0.15075 0.13979 0.17973 0.24352 0.18931 131 8D+2 -0.55633 0.22028 0.20816 -0.20786 -0.00914 132 8D-2 -0.17596 -0.16951 0.67539 0.38821 0.31891 133 7 Cu 1S -0.00056 -0.04382 -0.00372 -0.05101 0.13033 134 2S -0.00334 -0.05916 -0.01033 -0.13671 0.20691 135 3S -0.02034 0.13640 -0.00747 -0.25083 -0.54423 136 4PX 0.00237 0.01218 0.02396 0.01204 0.01561 137 4PY 0.00081 -0.01379 0.01563 0.00161 -0.01199 138 4PZ 0.00254 0.00045 0.03315 -0.01399 -0.00539 139 5PX 0.17030 -0.47635 -0.65617 -0.40525 -0.19431 140 5PY 0.14173 0.18631 -0.39713 0.27614 -0.09518 141 5PZ 0.27474 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-0.00865 161 5PX -0.06873 -0.00199 0.01608 0.00887 -0.09252 162 5PY -0.03800 -0.16805 0.00275 -0.07203 -0.08169 163 5PZ -0.09907 0.07544 0.02157 0.01481 0.08708 164 9 O 1S -0.00001 0.00959 0.00003 0.00068 -0.00546 165 2S -0.00037 -0.12368 -0.00405 -0.06137 0.13412 166 3S 0.00017 0.16917 0.01154 0.18698 -0.19381 167 4PX 0.00223 0.00458 0.00529 0.00326 0.00709 168 4PY 0.00271 -0.01311 0.00419 0.03017 0.02079 169 4PZ 0.00466 0.00019 0.00728 -0.01635 -0.01611 170 5PX -0.02026 -0.00640 0.02113 -0.00784 -0.03217 171 5PY -0.01547 0.05923 0.02398 0.11026 -0.12693 172 5PZ -0.03298 -0.00642 0.02642 -0.03949 0.08464 166 167 168 169 170 V V V V V EIGENVALUES -- 1.75847 1.94097 1.97184 2.13547 2.74025 1 1 Cu 1S 0.02154 -0.22150 0.99540 0.50137 -0.44551 2 2S 0.01773 -0.48830 2.00467 0.95957 -0.79281 3 3S -0.16456 -0.65886 -1.44647 -2.02477 -1.20568 4 4PX 0.00189 -0.00904 -0.00100 0.00842 0.00750 5 4PY -0.00340 -0.01040 0.00990 -0.00551 0.01440 6 4PZ -0.00055 -0.01303 0.00423 -0.00855 0.00981 7 5PX 0.10694 0.32338 -0.51739 -0.08489 0.08891 8 5PY 0.03561 0.68395 -1.11274 -0.33359 0.27158 9 5PZ 0.03208 0.28545 -0.55421 0.03406 0.29178 10 6PX 0.17410 0.01669 0.24559 0.36134 -0.33350 11 6PY 0.02034 -0.18373 0.33849 0.04095 0.73588 12 6PZ 0.06836 0.12881 -0.14130 0.37420 -0.07883 13 7D 0 -0.01954 -0.06216 0.04373 -0.01835 -0.02103 14 7D+1 -0.00162 0.06648 -0.03371 -0.02246 -0.01074 15 7D-1 0.00615 0.02825 -0.07043 -0.00147 -0.01494 16 7D+2 -0.03622 0.02041 0.04766 0.00736 -0.04579 17 7D-2 -0.00969 0.05898 -0.02813 -0.01561 -0.02536 18 8D 0 0.06044 0.21298 -0.17060 0.05779 0.06976 19 8D+1 -0.00069 -0.22731 0.12928 0.07893 0.03259 20 8D-1 -0.01956 -0.09911 0.25475 0.01187 0.03893 21 8D+2 0.11578 -0.05329 -0.16583 -0.03330 0.17359 22 8D-2 0.02799 -0.19248 0.11376 0.04685 0.08356 23 2 Cu 1S -0.34192 -0.76259 0.02232 -0.49945 -1.24134 24 2S -0.75824 -1.59478 0.04755 -0.87594 -2.25154 25 3S -0.14025 0.03162 0.02196 3.74662 4.78321 26 4PX -0.00391 -0.02410 0.00892 -0.02398 0.03798 27 4PY -0.01493 -0.00026 0.00400 0.04962 0.01593 28 4PZ 0.00920 0.01762 0.01009 -0.00492 -0.03405 29 5PX 0.07059 0.60380 -0.31871 0.67335 -0.39834 30 5PY 0.54543 0.92680 -0.20012 -1.04953 0.26854 31 5PZ -0.26540 -0.86372 -0.37676 -0.02771 0.16170 32 6PX -0.03803 -1.06100 0.06150 -1.80143 1.29473 33 6PY -0.17440 0.63915 -0.07842 0.37506 -2.32177 34 6PZ 0.11450 0.47427 -0.05504 1.05571 0.05727 35 7D 0 -0.01643 -0.00589 0.01673 0.05717 -0.03224 36 7D+1 -0.01629 -0.08959 -0.02138 -0.00366 -0.00653 37 7D-1 -0.02718 -0.03515 0.03335 -0.00763 -0.02710 38 7D+2 -0.02228 0.02891 -0.03799 0.04203 -0.04153 39 7D-2 -0.00697 0.01672 0.00507 0.09351 -0.02879 40 8D 0 0.06935 0.03730 -0.05952 -0.20110 0.12837 41 8D+1 0.07722 0.33239 0.07822 0.02195 0.03642 42 8D-1 0.08809 0.13119 -0.12489 0.03177 0.10602 43 8D+2 0.06577 -0.09555 0.13854 -0.14994 0.15615 44 8D-2 0.04606 -0.03869 -0.02120 -0.33165 0.11757 45 3 Cu 1S 0.02986 -0.33194 -0.95717 0.52388 -0.36674 46 2S 0.03768 -0.71244 -1.92167 1.00029 -0.64907 47 3S -0.12006 -0.49703 1.51394 -2.14441 -1.39221 48 4PX 0.00178 0.01133 0.00576 0.01351 -0.00829 49 4PY -0.00265 0.00040 -0.00594 -0.00331 0.00284 50 4PZ -0.00037 0.01625 0.00286 -0.00143 -0.01370 51 5PX 0.02533 -0.39667 -0.56126 0.03540 -0.27737 52 5PY -0.03336 0.31377 0.35917 -0.24040 0.00102 53 5PZ -0.07799 -0.82208 -1.02767 0.23527 -0.25492 54 6PX 0.01676 -0.03909 -0.11191 -0.15559 -0.32362 55 6PY -0.08461 -0.22890 -0.21152 -0.28397 0.77080 56 6PZ -0.18310 0.09138 0.33791 -0.42218 -0.06176 57 7D 0 -0.01266 0.10969 0.03332 -0.00991 -0.03364 58 7D+1 0.01284 0.03329 0.06480 -0.02436 0.00295 59 7D-1 -0.02383 0.00563 -0.03480 -0.00322 -0.03172 60 7D+2 -0.01403 -0.02621 0.00608 0.00435 -0.02866 61 7D-2 -0.02475 -0.03053 -0.05266 -0.02211 -0.02535 62 8D 0 0.03835 -0.36719 -0.14345 0.03111 0.11682 63 8D+1 -0.04511 -0.12451 -0.23154 0.09064 -0.02743 64 8D-1 0.07448 -0.01235 0.12398 0.00926 0.11746 65 8D+2 0.04688 0.09394 -0.01773 -0.01601 0.09500 66 8D-2 0.07539 0.11241 0.19078 0.06493 0.08911 67 4 Cu 1S 0.23181 -0.04021 -0.41672 0.13123 0.45269 68 2S 0.52744 -0.05123 -0.84247 0.27824 0.81275 69 3S -0.87281 1.43275 0.45651 -0.47840 -1.50562 70 4PX -0.00273 0.00672 -0.00165 -0.02017 -0.01193 71 4PY -0.00160 -0.00453 0.02779 -0.01395 -0.06673 72 4PZ 0.00214 0.00395 -0.00706 0.03825 0.00175 73 5PX -0.08926 -0.10110 0.03457 -0.08593 -0.15460 74 5PY -0.30601 1.10973 -0.71057 -1.24525 0.20623 75 5PZ 0.02299 -0.19959 -0.15029 -0.39111 -0.07513 76 6PX -0.06048 -0.03632 0.24854 -0.07782 0.30343 77 6PY -0.20457 -0.09748 0.67331 0.35044 0.52867 78 6PZ 0.09476 -0.35763 -0.13679 0.23395 0.59649 79 7D 0 0.01992 -0.01774 -0.03054 -0.02960 0.00048 80 7D+1 0.00608 -0.01286 -0.00586 0.02167 -0.00784 81 7D-1 0.03056 0.03330 -0.00438 -0.02557 -0.00019 82 7D+2 0.06022 0.03701 -0.10248 -0.00533 0.00715 83 7D-2 -0.02070 0.05267 -0.02545 -0.02310 0.00752 84 8D 0 -0.09930 0.07902 0.12257 0.04580 -0.02606 85 8D+1 -0.01253 0.04893 0.03114 -0.07129 0.03355 86 8D-1 -0.10950 -0.12341 0.01543 0.11562 0.02152 87 8D+2 -0.25558 -0.12822 0.37594 -0.02440 -0.05352 88 8D-2 0.11443 -0.20200 0.08588 0.14841 0.01898 89 5 Cu 1S 0.02445 -0.03094 0.00287 -1.37031 0.36392 90 2S 0.08965 0.00259 0.00390 -2.56710 0.72407 91 3S 0.91178 0.71347 -0.02723 2.63390 -2.16175 92 4PX 0.01308 0.01804 -0.00512 0.03137 -0.00402 93 4PY 0.00223 -0.01104 -0.00186 -0.00758 0.00790 94 4PZ -0.00978 -0.00856 -0.00651 -0.01800 -0.00006 95 5PX -0.36986 -0.45833 0.08585 0.57324 -0.14405 96 5PY 0.31362 0.19279 0.04043 -0.48495 0.02258 97 5PZ 0.11983 0.24135 0.08858 -0.20652 0.08443 98 6PX -0.13231 0.27426 -0.25690 -0.16951 0.02293 99 6PY 0.05959 0.24505 -0.17111 0.28603 -0.81802 100 6PZ 0.06638 -0.34681 -0.31623 0.02580 0.38091 101 7D 0 0.02766 0.03237 -0.00992 -0.01055 0.03419 102 7D+1 0.01200 0.03632 0.01411 -0.02298 0.01146 103 7D-1 -0.01065 -0.00267 -0.02007 0.00974 0.00934 104 7D+2 0.00254 0.00074 0.02136 0.01451 0.02519 105 7D-2 0.04834 0.05164 -0.00590 -0.02428 0.04860 106 8D 0 -0.09285 -0.10277 0.02421 0.06245 -0.13295 107 8D+1 -0.03073 -0.12358 -0.04195 0.10561 -0.04363 108 8D-1 0.05036 0.00700 0.06421 -0.03313 -0.03143 109 8D+2 -0.00421 0.00349 -0.06561 -0.04819 -0.09471 110 8D-2 -0.17335 -0.16205 0.02062 0.12369 -0.19179 111 6 Cu 1S 0.21331 0.00824 0.44714 0.14231 0.51280 112 2S 0.48979 0.04020 0.89775 0.29937 0.92778 113 3S -0.82981 1.21242 -0.71216 -0.50668 -1.58166 114 4PX -0.00184 0.00176 0.00416 -0.03462 0.01612 115 4PY -0.00228 -0.00876 -0.02644 -0.02226 -0.04733 116 4PZ 0.00307 -0.00133 0.01323 0.01465 0.04138 117 5PX 0.05475 -0.32035 -0.31408 0.69354 -0.01738 118 5PY -0.21884 0.99332 0.37580 -0.76137 0.17210 119 5PZ 0.22486 -0.53158 -0.30253 0.81153 0.18026 120 6PX -0.01407 0.25707 -0.04865 -0.33677 -0.56375 121 6PY -0.19236 0.07474 -0.53479 0.17693 0.03757 122 6PZ 0.15962 0.20182 0.48825 -0.19467 -0.80445 123 7D 0 0.00514 0.06641 0.03792 -0.00665 -0.00005 124 7D+1 -0.00739 -0.01545 -0.03667 -0.00777 -0.00855 125 7D-1 0.05811 0.00834 0.06806 0.01065 -0.00214 126 7D+2 0.03786 0.04107 0.04048 -0.04216 0.00859 127 7D-2 -0.00111 0.00281 0.04199 -0.01741 0.00130 128 8D 0 0.01163 -0.25235 -0.12822 0.08776 0.04206 129 8D+1 0.04876 0.05508 0.12812 0.05431 0.05706 130 8D-1 -0.25708 -0.01715 -0.26494 -0.10564 -0.03582 131 8D+2 -0.15748 -0.14787 -0.14678 0.13801 -0.03139 132 8D-2 -0.00139 -0.00373 -0.16001 0.03109 -0.01348 133 7 Cu 1S -0.06538 1.20453 -0.08298 -0.06579 -1.01356 134 2S -0.09447 2.40924 -0.16372 -0.10831 -1.74196 135 3S 1.46700 -2.27442 0.20122 -0.06404 4.65422 136 4PX -0.01445 -0.00331 0.02168 -0.00102 -0.05503 137 4PY 0.01213 -0.00740 0.01424 0.00790 0.02424 138 4PZ 0.00406 0.00923 0.03169 -0.00372 0.02482 139 5PX 0.43131 0.80248 -0.86560 0.06642 0.50749 140 5PY -0.06839 0.45117 -0.53976 -0.06043 -0.24529 141 5PZ -0.23316 -0.87577 -1.16625 -0.01175 -0.19719 142 6PX 0.10956 -0.64516 0.75752 0.06946 0.98884 143 6PY 0.07568 0.02008 0.42787 0.07864 -0.64322 144 6PZ -0.12018 0.52829 0.99250 -0.13105 -0.45828 145 7D 0 0.00669 -0.06756 -0.12537 0.02299 0.00301 146 7D+1 0.03903 0.04858 0.03704 0.04411 0.01197 147 7D-1 -0.01065 -0.02804 0.00562 0.01271 -0.00249 148 7D+2 -0.03735 -0.09895 0.05219 -0.00670 -0.01326 149 7D-2 0.01174 -0.07191 0.06491 0.02212 0.00248 150 8D 0 -0.01281 0.24882 0.43942 -0.07483 -0.00963 151 8D+1 -0.12924 -0.16023 -0.12769 -0.16460 -0.03945 152 8D-1 0.04040 0.10688 -0.02459 -0.05046 0.00533 153 8D+2 0.13415 0.35757 -0.17975 0.02892 0.04318 154 8D-2 -0.02741 0.26382 -0.23096 -0.06398 -0.00457 155 8 C 1S -0.00514 -0.00747 0.00059 0.01662 0.00376 156 2S 0.14630 -0.22324 0.01832 0.74432 0.30263 157 3S -2.91083 1.13950 -0.08964 -2.12415 0.30139 158 4PX 0.03882 0.00904 -0.00458 0.02921 -0.06994 159 4PY 0.34418 0.00092 0.00052 -0.01182 0.04103 160 4PZ -0.16660 -0.00531 -0.01276 -0.01693 0.02529 161 5PX -0.02870 -0.02005 0.28581 -0.57966 0.21817 162 5PY 0.74993 0.18460 0.15632 -0.88900 -1.80182 163 5PZ -0.28989 -0.02826 0.44691 0.81471 0.71748 164 9 O 1S 0.07887 -0.01025 0.00073 -0.00470 -0.01286 165 2S -1.90770 0.22500 -0.01907 0.24112 0.73192 166 3S 3.67715 -0.45619 0.03907 -0.47299 -1.86536 167 4PX -0.01569 -0.02477 0.05591 -0.05934 0.02987 168 4PY -0.01193 0.02208 0.03279 -0.00962 -0.03870 169 4PZ 0.01145 0.01704 0.08138 0.04843 0.00841 170 5PX 0.18676 0.05960 -0.21177 0.21915 -0.17832 171 5PY 0.99873 -0.15383 -0.11309 -0.03900 -0.18288 172 5PZ -0.51840 -0.01218 -0.31860 -0.15424 0.13650 171 172 V V EIGENVALUES -- 3.33265 6.48733 1 1 Cu 1S -0.64363 -0.26162 2 2S -1.10055 -0.36337 3 3S 1.70027 -2.44712 4 4PX 0.00883 0.00912 5 4PY 0.03270 0.01360 6 4PZ 0.01610 0.00274 7 5PX -0.30741 -0.28922 8 5PY 0.16067 0.15803 9 5PZ -0.10474 0.38658 10 6PX 0.34704 0.56806 11 6PY -0.06412 0.33400 12 6PZ 0.33622 0.87591 13 7D 0 0.00759 0.01437 14 7D+1 -0.00156 -0.00440 15 7D-1 -0.00681 -0.00877 16 7D+2 0.03380 0.03106 17 7D-2 -0.01356 -0.00948 18 8D 0 -0.02331 -0.06677 19 8D+1 0.00696 0.02038 20 8D-1 0.01802 0.02992 21 8D+2 -0.11369 -0.13216 22 8D-2 0.06142 0.04624 23 2 Cu 1S 0.05631 -1.00489 24 2S 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0.00002 -0.00002 0.00005 0.00028 -0.00035 110 8D-2 -0.00003 -0.00001 0.00000 0.00005 0.00074 111 6 Cu 1S -0.00200 0.00031 -0.00456 -0.00138 0.00132 112 2S -0.00050 0.00033 -0.00094 -0.00029 0.00263 113 3S -0.00301 0.00020 -0.00076 -0.00230 0.00303 114 4PX 0.00003 0.00001 0.00007 -0.00009 -0.28575 115 4PY -0.00006 0.00002 -0.00009 -0.00003 0.29640 116 4PZ 0.00001 0.00000 0.00005 0.00003 -0.43981 117 5PX 0.00087 0.00010 0.00010 -0.00074 -0.00734 118 5PY -0.00197 -0.00004 0.00043 -0.00115 0.00535 119 5PZ -0.00027 0.00016 -0.00060 0.00110 -0.00620 120 6PX -0.00089 0.00039 0.00066 0.00042 0.00458 121 6PY -0.00014 0.00030 -0.00089 -0.00045 0.00078 122 6PZ -0.00075 -0.00080 0.00110 -0.00034 0.00099 123 7D 0 -0.00003 0.00000 0.00004 0.00000 0.00030 124 7D+1 -0.00001 0.00000 -0.00005 -0.00001 0.00055 125 7D-1 0.00001 -0.00001 0.00005 0.00000 -0.00018 126 7D+2 -0.00002 0.00000 0.00004 -0.00003 0.00008 127 7D-2 -0.00001 0.00000 0.00007 0.00000 0.00000 128 8D 0 0.00024 -0.00003 -0.00022 0.00018 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0.00003 0.00005 15 7D-1 -0.00015 0.00008 0.00005 -0.00003 -0.00003 16 7D+2 0.00033 -0.00013 -0.00006 -0.00001 0.00001 17 7D-2 0.00004 0.00000 -0.00003 0.00001 0.00001 18 8D 0 -0.00111 0.00036 0.00018 -0.00011 0.00016 19 8D+1 -0.00004 -0.00006 -0.00003 -0.00022 -0.00035 20 8D-1 0.00081 -0.00026 -0.00022 0.00051 0.00048 21 8D+2 -0.00199 0.00067 0.00024 0.00010 -0.00011 22 8D-2 -0.00029 0.00033 0.00042 -0.00007 -0.00007 23 2 Cu 1S 0.00019 0.00162 -0.00045 0.00239 -0.00040 24 2S 0.00014 0.00135 -0.00035 0.00159 -0.00028 25 3S -0.00040 0.01418 -0.00295 0.00415 -0.00051 26 4PX 0.01221 0.02031 -0.00947 0.00551 -0.03448 27 4PY 0.00922 0.04583 -0.01822 0.09984 -0.03966 28 4PZ 0.01493 -0.03473 0.00256 -0.05972 -0.03754 29 5PX -0.00073 -0.00056 0.00138 0.00174 -0.00096 30 5PY -0.00013 -0.00266 0.00132 -0.00005 -0.00045 31 5PZ -0.00088 0.00205 0.00169 -0.00112 -0.00078 32 6PX 0.00317 0.00466 -0.00614 -0.01017 0.00631 33 6PY 0.00033 -0.00737 -0.00291 0.00351 0.00193 34 6PZ 0.00289 -0.00252 -0.00923 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0.00153 0.02610 -0.02454 0.01610 -0.01625 26 4PX 0.01396 0.00034 0.02047 -0.00015 0.01041 27 4PY -0.00650 0.00793 0.00537 0.00615 0.00021 28 4PZ -0.00642 0.02168 0.01048 0.00997 0.00525 29 5PX -0.00120 -0.00055 0.00409 -0.00153 0.00077 30 5PY -0.00124 -0.00046 0.00263 -0.00030 -0.00009 31 5PZ 0.00136 0.00487 0.00070 0.00034 -0.00131 32 6PX 0.00041 0.00277 0.00273 -0.00452 0.00658 33 6PY 0.00130 -0.00115 0.00442 -0.00192 0.00310 34 6PZ -0.00124 0.00490 0.00319 0.00624 -0.00353 35 7D 0 -0.00001 0.00024 0.00010 0.00022 0.00009 36 7D+1 0.00013 -0.00002 -0.00019 -0.00003 -0.00012 37 7D-1 0.00001 0.00019 0.00000 0.00011 -0.00003 38 7D+2 -0.00010 -0.00005 -0.00023 -0.00001 -0.00018 39 7D-2 -0.00003 0.00001 -0.00009 0.00000 -0.00011 40 8D 0 0.00018 -0.00127 -0.00050 -0.00139 -0.00048 41 8D+1 -0.00097 0.00003 0.00099 0.00001 0.00057 42 8D-1 -0.00037 -0.00089 0.00005 -0.00028 0.00027 43 8D+2 0.00056 0.00025 0.00107 -0.00004 0.00076 44 8D-2 0.00058 -0.00007 0.00052 -0.00009 0.00094 45 3 Cu 1S 0.00006 -0.00062 0.00214 -0.00038 0.00039 46 2S 0.00078 -0.00078 -0.00498 -0.00082 -0.00039 47 3S 0.00274 -0.00402 0.04668 -0.00871 0.00686 48 4PX 0.00714 -0.01907 0.60246 0.00473 0.13850 49 4PY 0.00905 0.00812 -0.31242 -0.00285 0.94398 50 4PZ 0.02474 -0.03046 0.72433 0.00017 0.28811 51 5PX 0.00110 -0.00153 0.01870 -0.00156 0.00406 52 5PY -0.00199 -0.00094 -0.00801 -0.00164 0.01920 53 5PZ 0.00228 -0.00150 0.02079 -0.00254 0.00698 54 6PX -0.00260 -0.00045 0.00099 -0.00294 -0.00007 55 6PY 0.00512 -0.00049 -0.00023 0.00112 -0.01070 56 6PZ 0.00041 -0.00311 0.00029 -0.00177 -0.00225 57 7D 0 -0.00023 0.00006 -0.00098 0.00003 -0.00071 58 7D+1 -0.00012 0.00016 -0.00206 0.00005 -0.00069 59 7D-1 0.00001 0.00002 0.00095 0.00006 -0.00169 60 7D+2 -0.00003 0.00001 -0.00069 0.00000 -0.00063 61 7D-2 -0.00002 0.00001 0.00066 0.00004 -0.00117 62 8D 0 0.00118 -0.00005 -0.00039 -0.00020 -0.00046 63 8D+1 0.00052 -0.00050 0.00019 -0.00033 0.00022 64 8D-1 -0.00041 -0.00031 0.00004 -0.00033 -0.00018 65 8D+2 0.00009 0.00007 0.00029 -0.00007 -0.00013 66 8D-2 -0.00005 -0.00018 0.00004 -0.00021 -0.00021 67 4 Cu 1S -0.00043 0.00064 0.00126 0.00017 -0.00024 68 2S -0.00128 -0.00142 0.00197 0.00186 -0.00032 69 3S 0.00614 0.01748 0.00542 -0.01569 -0.00359 70 4PX -0.00927 -0.00576 -0.00059 0.00116 0.00009 71 4PY 0.00450 0.02684 0.00109 -0.01467 0.00030 72 4PZ -0.00206 0.00244 -0.00050 -0.00463 -0.00014 73 5PX -0.00144 0.00034 -0.00101 -0.00079 0.00093 74 5PY -0.00072 0.00528 0.00049 0.00092 0.00252 75 5PZ -0.00031 0.00086 -0.00209 0.00073 0.00009 76 6PX 0.00223 -0.00057 0.00188 0.00809 -0.00176 77 6PY 0.00196 0.00767 0.00285 -0.00396 -0.00052 78 6PZ -0.00236 0.00102 -0.00250 0.00442 0.00091 79 7D 0 -0.00008 -0.00028 -0.00003 0.00024 0.00000 80 7D+1 0.00009 0.00001 -0.00007 0.00000 0.00001 81 7D-1 -0.00006 0.00007 -0.00001 -0.00008 0.00005 82 7D+2 0.00002 -0.00048 -0.00002 0.00034 0.00000 83 7D-2 -0.00011 -0.00014 0.00004 0.00012 0.00006 84 8D 0 0.00036 0.00176 0.00017 -0.00157 0.00008 85 8D+1 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7D-2 0.00003 -0.00001 0.00002 -0.00002 0.00006 106 8D 0 -0.00013 -0.00004 -0.00018 0.00041 0.00006 107 8D+1 0.00010 0.00027 0.00003 -0.00007 -0.00003 108 8D-1 0.00003 -0.00025 -0.00013 -0.00002 -0.00004 109 8D+2 -0.00015 0.00010 0.00029 0.00010 -0.00022 110 8D-2 -0.00022 0.00012 -0.00016 0.00014 -0.00039 111 6 Cu 1S -0.00044 -0.00125 -0.00075 0.00024 -0.00015 112 2S -0.00136 -0.00211 0.00123 0.00033 -0.00183 113 3S 0.00596 -0.00468 -0.01721 0.00330 0.01580 114 4PX -0.00406 -0.00077 0.01331 -0.00001 -0.00916 115 4PY 0.00821 0.00018 -0.02114 -0.00034 0.00923 116 4PZ 0.00628 -0.00073 0.00951 0.00025 -0.00753 117 5PX -0.00024 -0.00136 0.00238 0.00058 0.00122 118 5PY 0.00005 -0.00162 -0.00369 -0.00164 -0.00053 119 5PZ 0.00143 -0.00133 0.00328 0.00210 -0.00006 120 6PX 0.00209 -0.00204 0.00354 0.00130 -0.00125 121 6PY 0.00207 -0.00251 -0.00575 0.00018 0.00825 122 6PZ -0.00242 0.00213 0.00414 -0.00157 0.00555 123 7D 0 -0.00002 -0.00002 0.00013 -0.00006 -0.00009 124 7D+1 -0.00002 0.00005 -0.00020 -0.00004 0.00014 125 7D-1 0.00010 0.00005 0.00032 0.00002 -0.00022 126 7D+2 -0.00014 -0.00003 0.00021 -0.00003 -0.00014 127 7D-2 -0.00009 -0.00002 0.00035 0.00000 -0.00031 128 8D 0 0.00006 0.00009 -0.00066 0.00041 0.00063 129 8D+1 -0.00010 -0.00039 0.00137 0.00026 -0.00072 130 8D-1 -0.00020 -0.00023 -0.00206 -0.00017 0.00132 131 8D+2 0.00075 0.00019 -0.00122 0.00019 0.00109 132 8D-2 0.00032 0.00011 -0.00218 -0.00003 0.00189 133 7 Cu 1S 0.00064 0.00131 -0.00122 0.00018 -0.00016 134 2S -0.00038 -0.00040 0.00040 -0.00105 0.00103 135 3S -0.01485 0.01682 -0.01556 0.01227 -0.01209 136 4PX -0.08915 0.06678 0.01473 0.02628 0.00686 137 4PY 0.92838 0.03836 0.01106 0.02588 -0.00493 138 4PZ -0.35045 0.03253 0.08064 0.01232 0.03448 139 5PX -0.00670 0.00329 0.00104 0.00002 -0.00115 140 5PY 0.02173 0.00198 0.00057 0.00173 -0.00239 141 5PZ -0.00516 0.00186 0.00417 -0.00204 0.00038 142 6PX 0.00004 0.00294 -0.00025 0.00470 -0.00168 143 6PY -0.01468 0.00301 -0.00120 -0.00587 0.00760 144 6PZ 0.00668 -0.00027 0.00390 0.00274 0.00141 145 7D 0 -0.00053 -0.00004 -0.00031 -0.00010 -0.00026 146 7D+1 0.00047 0.00022 -0.00012 0.00014 -0.00005 147 7D-1 0.00113 0.00015 -0.00010 0.00010 -0.00005 148 7D+2 0.00023 0.00012 -0.00002 0.00011 0.00000 149 7D-2 -0.00157 0.00019 0.00000 0.00016 0.00003 150 8D 0 0.00023 0.00077 0.00263 0.00079 0.00179 151 8D+1 0.00006 -0.00126 0.00031 -0.00098 0.00006 152 8D-1 -0.00036 -0.00081 0.00049 -0.00044 0.00057 153 8D+2 -0.00022 -0.00114 0.00004 -0.00102 -0.00010 154 8D-2 0.00061 -0.00168 -0.00008 -0.00104 -0.00012 155 8 C 1S -0.00004 -0.00002 0.00002 0.00001 -0.00002 156 2S -0.00097 -0.00022 0.00023 0.00012 -0.00012 157 3S 0.00149 0.00231 -0.00236 -0.00089 0.00098 158 4PX 0.00018 -0.00001 0.00021 -0.00022 -0.00010 159 4PY -0.00033 0.00009 0.00002 -0.00007 -0.00011 160 4PZ 0.00003 0.00019 0.00010 -0.00019 -0.00026 161 5PX -0.00284 0.00311 -0.00138 0.00028 0.00153 162 5PY 0.00411 0.00078 0.00027 -0.00076 0.00182 163 5PZ 0.00009 -0.00077 0.00276 0.00233 0.00030 164 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 165 2S 0.00002 0.00000 -0.00004 0.00010 -0.00009 166 3S 0.00050 0.00004 0.00013 -0.00053 0.00049 167 4PX -0.00027 0.00016 -0.00004 -0.00003 0.00005 168 4PY 0.00021 0.00008 -0.00001 -0.00003 0.00005 169 4PZ 0.00009 -0.00001 0.00017 0.00006 -0.00003 170 5PX 0.00149 -0.00115 0.00036 0.00015 -0.00040 171 5PY -0.00117 -0.00053 0.00012 0.00008 -0.00024 172 5PZ -0.00047 0.00018 -0.00119 -0.00045 0.00010 26 27 28 29 30 O O O O O EIGENVALUES -- -2.80413 -2.80366 -2.79585 -2.79258 -2.79170 1 1 Cu 1S -0.00015 0.00015 -0.00109 -0.00020 0.00053 2 2S 0.00059 0.00017 -0.00173 -0.00031 0.00085 3 3S 0.00560 -0.00137 -0.00726 -0.00141 0.00593 4 4PX 0.81606 -0.02945 -0.00049 0.00028 0.00060 5 4PY 0.11892 -0.00477 0.00103 -0.00038 -0.00026 6 4PZ -0.55878 0.01570 0.00102 0.00044 -0.00070 7 5PX 0.01656 0.00023 -0.00079 -0.00044 0.00066 8 5PY 0.00075 0.00026 0.00162 0.00204 -0.00189 9 5PZ -0.01273 -0.00013 0.00197 -0.00135 -0.00062 10 6PX -0.00761 -0.00412 -0.00139 0.00213 0.00381 11 6PY -0.00077 -0.00117 0.00444 -0.00274 0.00036 12 6PZ 0.00405 0.00296 -0.00007 0.00273 -0.00505 13 7D 0 -0.00136 0.00002 0.00003 -0.00006 0.00000 14 7D+1 0.00055 0.00001 0.00000 0.00002 0.00000 15 7D-1 -0.00097 0.00004 0.00005 0.00000 -0.00001 16 7D+2 0.00039 0.00000 -0.00001 -0.00003 0.00002 17 7D-2 0.00164 -0.00007 -0.00002 -0.00002 0.00002 18 8D 0 -0.00009 0.00014 -0.00016 0.00041 -0.00004 19 8D+1 0.00017 -0.00019 0.00001 -0.00006 -0.00002 20 8D-1 0.00028 -0.00006 -0.00028 0.00000 0.00005 21 8D+2 0.00020 -0.00011 0.00005 0.00022 -0.00015 22 8D-2 0.00014 0.00000 0.00014 0.00015 -0.00015 23 2 Cu 1S 0.00013 0.00012 0.00102 0.00052 0.00001 24 2S 0.00109 0.00102 -0.00180 0.00214 0.00001 25 3S -0.01997 -0.01836 0.02813 -0.01550 -0.00017 26 4PX -0.00150 0.01074 0.02091 -0.00971 -0.00159 27 4PY -0.00574 0.00225 -0.02713 0.00762 -0.00105 28 4PZ -0.01148 0.00742 -0.00286 0.00349 -0.00231 29 5PX -0.00114 -0.00023 0.00021 0.00239 -0.00079 30 5PY 0.00128 0.00171 -0.00060 -0.00092 -0.00051 31 5PZ -0.00076 0.00052 0.00011 -0.00118 -0.00124 32 6PX 0.00018 0.00907 0.00683 -0.00149 -0.00493 33 6PY 0.00149 0.00704 -0.01043 0.01128 -0.00311 34 6PZ -0.01161 0.00271 -0.00027 -0.00360 -0.00760 35 7D 0 -0.00029 0.00015 -0.00028 0.00017 -0.00001 36 7D+1 0.00005 -0.00015 -0.00007 0.00004 -0.00003 37 7D-1 -0.00014 -0.00003 0.00001 -0.00003 0.00005 38 7D+2 0.00002 -0.00022 -0.00016 0.00008 -0.00004 39 7D-2 0.00001 -0.00013 -0.00044 0.00029 0.00003 40 8D 0 0.00165 -0.00097 0.00224 -0.00132 0.00011 41 8D+1 -0.00049 0.00052 0.00052 -0.00011 0.00003 42 8D-1 0.00052 0.00017 -0.00014 0.00011 -0.00010 43 8D+2 0.00002 0.00122 0.00125 -0.00086 0.00004 44 8D-2 -0.00015 0.00086 0.00354 -0.00211 -0.00010 45 3 Cu 1S 0.00015 -0.00016 -0.00109 -0.00019 -0.00056 46 2S 0.00021 0.00056 -0.00173 -0.00030 -0.00088 47 3S -0.00066 0.00585 -0.00717 -0.00122 -0.00561 48 4PX 0.02981 0.78075 -0.00151 -0.00008 -0.00102 49 4PY 0.00598 0.07393 0.00050 -0.00063 0.00006 50 4PZ -0.01738 -0.61429 -0.00034 -0.00015 0.00021 51 5PX 0.00138 0.01751 -0.00247 0.00028 -0.00137 52 5PY 0.00033 0.00085 0.00050 0.00242 0.00142 53 5PZ -0.00097 -0.01120 -0.00066 -0.00039 -0.00052 54 6PX -0.00416 -0.00614 -0.00203 -0.00023 -0.00577 55 6PY -0.00102 0.00019 0.00401 -0.00430 -0.00147 56 6PZ 0.00371 0.00550 -0.00108 -0.00104 0.00236 57 7D 0 0.00008 0.00190 -0.00002 0.00000 -0.00002 58 7D+1 -0.00003 -0.00071 0.00003 0.00000 0.00001 59 7D-1 0.00000 -0.00051 0.00001 -0.00001 0.00000 60 7D+2 -0.00006 -0.00113 0.00004 -0.00004 -0.00001 61 7D-2 -0.00001 0.00031 -0.00001 -0.00006 -0.00002 62 8D 0 -0.00015 0.00033 0.00012 -0.00001 0.00014 63 8D+1 -0.00003 0.00012 -0.00020 -0.00001 -0.00007 64 8D-1 -0.00014 0.00016 -0.00008 0.00014 0.00005 65 8D+2 0.00010 0.00014 -0.00022 0.00028 0.00005 66 8D-2 0.00010 -0.00012 0.00007 0.00039 0.00014 67 4 Cu 1S 0.00038 0.00015 0.00019 -0.00025 -0.00001 68 2S 0.00086 0.00029 -0.00075 -0.00123 0.00079 69 3S -0.00194 0.00031 0.01668 0.01217 -0.01880 70 4PX -0.00169 0.00006 0.00412 0.00307 -0.00374 71 4PY -0.00294 0.00007 -0.00068 -0.00149 0.00067 72 4PZ 0.00125 -0.00009 -0.00919 -0.00552 0.00467 73 5PX -0.00244 0.00008 0.00233 0.00105 -0.00048 74 5PY -0.00207 0.00137 0.00248 0.00329 -0.00144 75 5PZ 0.00098 -0.00105 -0.00358 -0.00076 0.00168 76 6PX 0.00165 0.00172 0.00082 -0.00139 0.00494 77 6PY 0.00167 -0.00109 0.00078 0.00053 0.00107 78 6PZ -0.00081 -0.00049 -0.00156 -0.00646 0.00607 79 7D 0 0.00005 -0.00005 0.00020 0.00019 -0.00024 80 7D+1 -0.00001 0.00000 -0.00014 -0.00015 0.00015 81 7D-1 0.00002 0.00002 0.00007 0.00006 -0.00005 82 7D+2 0.00006 0.00002 0.00004 0.00002 -0.00004 83 7D-2 -0.00004 -0.00001 -0.00003 0.00003 0.00001 84 8D 0 -0.00026 0.00031 -0.00076 -0.00090 0.00144 85 8D+1 0.00000 0.00004 0.00063 0.00066 -0.00059 86 8D-1 0.00005 -0.00017 -0.00054 -0.00018 0.00037 87 8D+2 -0.00025 -0.00009 -0.00018 -0.00002 0.00013 88 8D-2 -0.00002 0.00004 0.00014 -0.00048 -0.00007 89 5 Cu 1S 0.00080 0.00075 -0.00231 0.00059 0.00000 90 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-- -0.36537 -0.33958 -0.33780 -0.32785 -0.32070 1 1 Cu 1S -0.00852 0.00134 -0.00252 -0.00197 0.00009 2 2S 0.11021 -0.05214 0.10200 -0.08072 0.03081 3 3S -0.03180 -0.02294 0.06828 -0.12302 0.02027 4 4PX 0.00862 -0.00528 0.00592 -0.00153 0.01091 5 4PY 0.01730 -0.00892 0.01922 -0.00846 0.00285 6 4PZ 0.01718 -0.00723 0.01423 -0.01033 -0.00180 7 5PX -0.00894 -0.00256 -0.02508 0.00939 -0.01335 8 5PY -0.01276 0.02319 -0.04456 0.03568 -0.01813 9 5PZ -0.00503 0.02182 -0.04286 0.03760 0.01053 10 6PX -0.01711 0.00471 0.01695 0.00253 0.02075 11 6PY 0.01857 -0.02606 0.03988 0.01354 -0.00636 12 6PZ -0.00655 -0.00609 0.03325 0.00536 -0.01437 13 7D 0 0.02326 0.00985 0.00579 -0.04072 -0.05427 14 7D+1 0.04173 -0.03448 0.06625 -0.00143 0.15589 15 7D-1 0.10749 -0.08493 0.17494 -0.05378 -0.09397 16 7D+2 -0.03822 0.03163 -0.10804 0.02101 0.03919 17 7D-2 0.05817 -0.04643 0.06782 0.01882 0.11876 18 8D 0 0.00679 0.00386 0.00247 -0.01549 -0.01864 19 8D+1 0.01396 -0.01064 0.02691 0.00011 0.05482 20 8D-1 0.03680 -0.03333 0.06501 -0.01859 -0.03382 21 8D+2 -0.01525 0.01132 -0.04020 0.00683 0.01186 22 8D-2 0.02039 -0.01630 0.02646 0.00606 0.04085 23 2 Cu 1S -0.01120 -0.00010 0.00004 0.00057 -0.00338 24 2S 0.26235 0.01971 -0.00105 -0.11219 -0.01764 25 3S 0.13111 0.05894 -0.00097 0.03560 -0.21021 26 4PX 0.02349 -0.01852 -0.01333 0.00121 0.00494 27 4PY 0.03127 0.01882 -0.00920 -0.00523 -0.00813 28 4PZ -0.02912 0.00358 -0.02055 0.00165 0.00023 29 5PX -0.05437 -0.00366 0.00370 0.00654 -0.00225 30 5PY -0.07841 -0.01572 0.00296 0.01777 0.04439 31 5PZ 0.07002 0.00921 0.00594 -0.01186 -0.01844 32 6PX 0.06141 -0.07022 -0.03798 0.03010 0.00183 33 6PY 0.00021 0.05175 -0.02687 -0.01309 0.01720 34 6PZ -0.04363 0.02344 -0.06002 -0.01496 -0.00948 35 7D 0 0.00103 -0.15496 0.38415 0.02544 -0.14399 36 7D+1 -0.09463 0.11102 -0.09387 -0.16985 -0.32928 37 7D-1 -0.10348 -0.13537 -0.03820 -0.24130 0.06361 38 7D+2 -0.01367 -0.33158 -0.09585 -0.05348 0.17758 39 7D-2 0.07742 -0.17817 -0.18438 0.22114 -0.24423 40 8D 0 0.00003 -0.05294 0.12979 0.00907 -0.04980 41 8D+1 -0.03527 0.03720 -0.03211 -0.05826 -0.11103 42 8D-1 -0.03940 -0.04613 -0.01240 -0.08186 0.02027 43 8D+2 -0.00612 -0.11265 -0.03283 -0.01736 0.05792 44 8D-2 0.02882 -0.06077 -0.06197 0.07550 -0.08356 45 3 Cu 1S -0.00857 0.00152 0.00247 -0.00201 -0.00006 46 2S 0.10959 -0.05810 -0.09876 -0.07899 0.02902 47 3S -0.03373 -0.02670 -0.06808 -0.12109 0.01163 48 4PX -0.01644 0.00772 0.01539 0.01060 0.00544 49 4PY 0.00183 -0.00187 -0.00568 -0.00067 -0.00043 50 4PZ -0.01989 0.01174 0.01750 0.00780 -0.00987 51 5PX 0.00450 -0.02959 -0.03817 -0.03899 -0.01043 52 5PY -0.00429 0.00860 0.00386 0.00549 -0.01513 53 5PZ 0.01474 -0.01806 -0.05291 -0.03352 0.01666 54 6PX -0.00903 0.01843 0.03243 -0.00859 0.02306 55 6PY 0.02388 -0.01978 -0.00592 0.00750 -0.00437 56 6PZ 0.00643 0.01288 0.04133 -0.00979 -0.01109 57 7D 0 0.05382 -0.05949 -0.06200 0.02583 0.15269 58 7D+1 0.10954 -0.09110 -0.18486 -0.04924 0.00970 59 7D-1 -0.01877 0.02500 0.05582 -0.00748 0.02597 60 7D+2 0.05616 -0.03604 -0.06117 -0.04277 -0.13960 61 7D-2 -0.00860 0.03006 0.05329 0.00468 0.06992 62 8D 0 0.01838 -0.02138 -0.02459 0.00927 0.05206 63 8D+1 0.03810 -0.03325 -0.07031 -0.01690 0.00407 64 8D-1 -0.00856 0.00947 0.02019 -0.00261 0.00821 65 8D+2 0.01842 -0.01563 -0.02166 -0.01583 -0.05010 66 8D-2 -0.00379 0.01265 0.01868 0.00045 0.02467 67 4 Cu 1S -0.00483 -0.00098 0.00057 0.00039 -0.00119 68 2S 0.13293 0.05002 0.07545 -0.01068 0.00501 69 3S 0.05064 0.11460 0.17685 0.12835 -0.09602 70 4PX 0.00980 -0.00530 0.00619 0.01264 0.00320 71 4PY -0.03088 0.00704 -0.02097 0.00761 0.00517 72 4PZ 0.02649 0.02135 0.00590 0.00093 -0.00167 73 5PX -0.03057 -0.02199 -0.03970 -0.02591 0.00148 74 5PY 0.00682 -0.00285 0.03668 0.01300 -0.02827 75 5PZ -0.04130 -0.05198 -0.06653 -0.02912 0.01265 76 6PX 0.02012 -0.01615 -0.02351 0.02393 -0.01092 77 6PY 0.03222 0.01728 -0.02781 0.00851 0.00908 78 6PZ 0.03930 0.01257 -0.01379 -0.00133 0.02118 79 7D 0 0.12698 0.38668 -0.10244 -0.01219 0.04938 80 7D+1 0.08075 -0.01789 0.02103 0.35811 -0.00985 81 7D-1 -0.15971 0.04699 -0.10913 0.03395 0.35868 82 7D+2 0.01576 0.05821 -0.14333 0.25899 0.11899 83 7D-2 -0.20359 0.09141 -0.19468 -0.00133 -0.10758 84 8D 0 0.03962 0.12860 -0.03361 -0.00191 0.01941 85 8D+1 0.02843 -0.00336 0.01054 0.11915 -0.00308 86 8D-1 -0.05078 0.01720 -0.03712 0.00954 0.12013 87 8D+2 0.00246 0.01840 -0.04859 0.08925 0.03871 88 8D-2 -0.06341 0.02973 -0.06513 -0.00249 -0.03561 89 5 Cu 1S -0.00932 -0.00409 0.00010 -0.00091 0.00456 90 2S 0.08812 0.10328 -0.00391 -0.09651 0.04843 91 3S -0.06100 0.01081 -0.00171 -0.17739 0.19300 92 4PX 0.01754 0.02252 -0.00138 -0.01387 0.00539 93 4PY -0.01036 -0.00749 -0.00006 0.00987 -0.00189 94 4PZ -0.00772 -0.01245 -0.00037 0.00551 -0.00282 95 5PX 0.00223 -0.04359 -0.00997 0.06554 -0.03827 96 5PY 0.00226 0.01913 -0.00778 -0.02123 0.01838 97 5PZ -0.00227 0.02085 -0.01800 -0.03575 0.01865 98 6PX 0.00307 0.05218 0.01592 0.00215 -0.02920 99 6PY -0.04205 -0.01294 0.01143 -0.00543 0.00397 100 6PZ 0.01588 -0.02953 0.02696 0.00120 0.01993 101 7D 0 -0.02851 -0.03529 0.01867 0.03880 -0.02481 102 7D+1 -0.04773 -0.13595 0.00028 0.01722 -0.04536 103 7D-1 0.03200 0.05709 -0.00339 -0.02906 -0.05922 104 7D+2 0.03979 0.11914 -0.00979 -0.00415 -0.03218 105 7D-2 -0.06436 -0.09053 -0.00517 0.08118 0.00179 106 8D 0 -0.00992 -0.01429 0.00613 0.01326 -0.00777 107 8D+1 -0.01585 -0.05085 0.00163 0.00868 -0.01681 108 8D-1 0.01013 0.02218 -0.00329 -0.00981 -0.02236 109 8D+2 0.01237 0.04462 -0.00164 -0.00347 -0.01121 110 8D-2 -0.02177 -0.03604 -0.00235 0.02751 0.00327 111 6 Cu 1S -0.00497 -0.00094 -0.00052 0.00049 -0.00110 112 2S 0.13438 0.04409 -0.07873 -0.00769 0.00673 113 3S 0.05096 0.10342 -0.18393 0.13513 -0.09183 114 4PX -0.00701 -0.02274 -0.00358 0.00187 0.00094 115 4PY -0.04133 -0.00183 0.02180 0.00040 0.00328 116 4PZ 0.00197 -0.00395 -0.00451 -0.01457 -0.00476 117 5PX 0.01913 0.03221 -0.02792 0.01042 -0.00010 118 5PY 0.03766 0.02675 -0.07888 0.03672 -0.02682 119 5PZ 0.03055 0.02807 -0.02898 0.02225 0.00995 120 6PX -0.03516 -0.02424 -0.00928 0.00916 -0.02409 121 6PY -0.00185 0.01347 0.00534 -0.00039 0.00097 122 6PZ -0.04245 0.00074 -0.03826 -0.02512 -0.00147 123 7D 0 -0.20326 -0.06253 0.17406 0.20849 0.00320 124 7D+1 -0.01629 0.10501 0.00456 0.09250 0.11723 125 7D-1 0.15355 0.06645 0.03248 0.36168 0.16706 126 7D+2 -0.12936 0.22764 0.17332 -0.10456 0.28576 127 7D-2 0.08408 0.31517 0.10877 0.03300 -0.16714 128 8D 0 -0.06351 -0.02064 0.05786 0.06784 -0.00010 129 8D+1 -0.00217 0.03750 -0.00110 0.02890 0.04083 130 8D-1 0.04767 0.02305 0.00960 0.12363 0.05553 131 8D+2 -0.04358 0.07523 0.06024 -0.03475 0.09641 132 8D-2 0.02663 0.10378 0.03560 0.01291 -0.05389 133 7 Cu 1S -0.01261 0.00012 0.00009 0.00462 0.00252 134 2S 0.19608 -0.09893 0.00236 -0.01424 0.10860 135 3S -0.01447 -0.22244 0.00898 0.09442 0.18854 136 4PX -0.03518 0.01395 -0.01351 -0.00066 -0.01016 137 4PY 0.00811 -0.00160 -0.00810 0.01074 -0.00334 138 4PZ 0.02058 -0.00990 -0.01920 -0.00396 0.00807 139 5PX 0.04518 -0.08434 0.00330 0.01562 0.06163 140 5PY -0.01313 0.04113 -0.00121 -0.00993 -0.00508 141 5PZ -0.02571 0.04015 -0.00007 -0.00494 -0.03985 142 6PX -0.02981 -0.01048 -0.03587 -0.00850 0.02207 143 6PY -0.00267 0.01478 -0.02411 0.02670 -0.00887 144 6PZ 0.02239 -0.00220 -0.05351 -0.00396 -0.01384 145 7D 0 -0.00081 -0.04619 -0.25917 -0.12534 0.08607 146 7D+1 -0.09369 0.03983 0.14916 -0.03724 0.01473 147 7D-1 0.07489 -0.04544 -0.11290 0.05523 -0.01957 148 7D+2 0.13259 -0.08302 0.19405 -0.02462 0.04256 149 7D-2 -0.04776 -0.03003 0.07172 -0.23382 0.15808 150 8D 0 0.00107 -0.01418 -0.08953 -0.04335 0.02905 151 8D+1 -0.03274 0.01585 0.05133 -0.01373 0.00546 152 8D-1 0.02832 -0.01821 -0.03879 0.02049 -0.00684 153 8D+2 0.04901 -0.03111 0.06689 -0.00642 0.01385 154 8D-2 -0.01613 -0.00590 0.02460 -0.08183 0.05358 155 8 C 1S 0.02159 0.00405 0.00000 0.00110 0.00357 156 2S -0.02883 -0.00146 -0.00021 -0.00076 -0.00595 157 3S -0.13234 -0.06567 0.00155 -0.03273 -0.02172 158 4PX -0.01032 -0.00228 -0.02265 0.00511 -0.00449 159 4PY -0.07582 -0.01514 -0.01351 -0.01264 -0.01467 160 4PZ 0.03910 0.00587 -0.03319 0.00219 0.00969 161 5PX -0.00561 -0.01142 -0.00505 0.01572 0.00792 162 5PY -0.06603 0.00621 -0.00332 0.02814 0.01200 163 5PZ 0.03280 0.00495 -0.00819 -0.02223 -0.01065 164 9 O 1S 0.00352 0.00030 -0.00002 -0.00044 -0.00030 165 2S -0.00264 -0.00163 0.00012 -0.00094 0.00099 166 3S -0.03550 0.00879 -0.00033 0.02101 0.00882 167 4PX 0.00794 -0.00707 -0.04847 0.06131 -0.03027 168 4PY 0.05468 0.02006 -0.02921 0.00492 0.03920 169 4PZ -0.02525 -0.00634 -0.07208 -0.04087 0.00995 170 5PX 0.00310 0.00050 -0.02159 0.02477 -0.01770 171 5PY 0.02226 0.00904 -0.01309 -0.00124 0.01212 172 5PZ -0.01089 -0.00514 -0.03159 -0.01462 0.01003 41 42 43 44 45 O O O O O EIGENVALUES -- -0.32003 -0.31851 -0.31424 -0.31305 -0.30893 1 1 Cu 1S 0.00251 0.00326 0.00033 -0.00219 -0.00029 2 2S 0.02152 0.02696 -0.02706 0.00890 -0.03054 3 3S 0.09772 0.16701 -0.07583 -0.03585 -0.05898 4 4PX 0.00129 0.00384 -0.00855 -0.00303 0.00471 5 4PY 0.00962 0.00009 -0.00012 0.00923 -0.00584 6 4PZ -0.00679 0.00394 -0.00119 -0.00657 -0.00108 7 5PX -0.02302 -0.00197 0.02396 0.00866 -0.00169 8 5PY -0.03097 -0.02804 0.00535 -0.01885 0.01355 9 5PZ 0.00098 -0.03767 0.02322 0.01645 0.00700 10 6PX -0.00638 -0.02009 -0.01665 -0.00095 0.01587 11 6PY -0.00103 -0.02604 0.02830 0.01037 0.00424 12 6PZ -0.02560 0.01934 0.00074 0.00006 0.01068 13 7D 0 -0.18288 0.06378 0.05343 -0.18150 0.06772 14 7D+1 -0.06705 0.08049 0.00344 -0.10222 0.04754 15 7D-1 -0.02623 -0.05668 0.01990 -0.07767 -0.02218 16 7D+2 -0.12276 -0.00436 -0.12242 -0.21914 0.09616 17 7D-2 0.05043 0.07022 -0.14507 0.03273 0.21952 18 8D 0 -0.06199 0.02370 0.01896 -0.06223 0.02250 19 8D+1 -0.02390 0.02858 0.00228 -0.03660 0.01605 20 8D-1 -0.00897 -0.02039 0.00655 -0.02676 -0.00784 21 8D+2 -0.04235 -0.00269 -0.04112 -0.07540 0.02965 22 8D-2 0.01959 0.02428 -0.04905 0.01414 0.07554 23 2 Cu 1S -0.00296 0.00006 0.00392 -0.00028 0.00005 24 2S -0.09336 0.00113 0.00825 0.00049 -0.00152 25 3S -0.12334 0.00638 0.22977 -0.01757 0.00363 26 4PX -0.00534 0.00538 0.00691 0.00275 0.00135 27 4PY -0.00070 0.00344 -0.00194 0.00213 0.00074 28 4PZ 0.00392 0.00769 -0.00355 0.00494 0.00186 29 5PX 0.03468 -0.02760 -0.04299 -0.01619 -0.00211 30 5PY 0.00534 -0.01759 -0.01565 -0.00972 -0.00190 31 5PZ -0.02696 -0.03871 0.03349 -0.02956 -0.00212 32 6PX -0.00229 0.02088 0.03476 0.02380 0.01370 33 6PY -0.00647 0.01230 -0.04743 0.02126 0.00603 34 6PZ 0.00263 0.03161 -0.00093 0.04071 0.01855 35 7D 0 0.08893 -0.09475 0.04692 -0.18934 -0.01665 36 7D+1 0.12907 -0.20833 -0.14145 0.12029 0.00787 37 7D-1 -0.15892 0.39110 -0.03606 -0.09415 -0.00758 38 7D+2 -0.15921 -0.29490 0.15584 0.14314 0.01038 39 7D-2 0.23998 0.21658 0.11113 0.02850 0.01766 40 8D 0 0.02951 -0.03091 0.01573 -0.06376 -0.00595 41 8D+1 0.04190 -0.07021 -0.04742 0.04035 0.00215 42 8D-1 -0.05393 0.13136 -0.01271 -0.03135 -0.00162 43 8D+2 -0.05311 -0.09937 0.05175 0.04801 0.00286 44 8D-2 0.08052 0.07235 0.03780 0.00975 0.00647 45 3 Cu 1S 0.00249 -0.00324 0.00072 0.00203 0.00042 46 2S 0.01964 -0.02725 -0.02739 -0.00618 0.03082 47 3S 0.09355 -0.16690 -0.06632 0.04150 0.06438 48 4PX 0.00311 0.00120 -0.00271 -0.00067 -0.00488 49 4PY 0.01003 0.00351 0.00154 -0.01205 0.00604 50 4PZ -0.00447 0.00457 0.00716 0.00011 0.00042 51 5PX -0.00097 -0.03935 -0.00922 0.00471 0.01121 52 5PY -0.01568 0.00194 -0.01204 0.02819 -0.00945 53 5PZ 0.03384 -0.02580 -0.02643 0.00322 0.00906 54 6PX 0.01776 0.01539 -0.01772 0.00585 0.00406 55 6PY 0.01367 0.02373 0.02519 -0.01255 0.00957 56 6PZ 0.01164 -0.02557 0.00011 0.00394 0.01803 57 7D 0 0.04890 -0.04746 -0.15476 0.04195 -0.16932 58 7D+1 -0.04259 -0.04304 0.09199 0.02846 0.00221 59 7D-1 -0.17487 -0.01269 0.03054 0.25770 -0.00641 60 7D+2 -0.07287 0.05431 -0.00642 0.12034 -0.03953 61 7D-2 -0.10736 -0.11612 -0.02717 0.11763 -0.17694 62 8D 0 0.01772 -0.01535 -0.05251 0.01280 -0.05724 63 8D+1 -0.01460 -0.01615 0.03201 0.01047 -0.00056 64 8D-1 -0.06157 -0.00409 0.01160 0.09065 0.00046 65 8D+2 -0.02406 0.01957 -0.00263 0.04020 -0.01229 66 8D-2 -0.03534 -0.04163 -0.00836 0.03885 -0.05995 67 4 Cu 1S 0.00205 -0.00188 0.00139 0.00246 -0.00017 68 2S 0.04031 -0.04351 -0.03723 0.05919 0.00519 69 3S 0.06782 -0.14650 0.02771 0.11365 0.10829 70 4PX 0.00223 0.00441 -0.00613 0.00438 0.00285 71 4PY -0.00499 0.00755 -0.00231 -0.00856 0.01032 72 4PZ 0.00027 -0.01027 -0.00081 -0.00151 0.00331 73 5PX -0.01857 -0.00459 0.01265 -0.03424 -0.02684 74 5PY 0.01944 -0.05856 0.00094 0.02415 -0.03264 75 5PZ -0.02132 0.05207 -0.00163 -0.01416 -0.02377 76 6PX -0.00719 0.00988 -0.01248 -0.00008 -0.02119 77 6PY -0.01142 -0.04546 0.01696 -0.03447 -0.00497 78 6PZ -0.00946 0.00096 0.02220 -0.03176 -0.00347 79 7D 0 0.01242 -0.15003 0.16157 -0.14473 0.12944 80 7D+1 -0.08361 0.12829 0.17101 -0.15854 -0.19555 81 7D-1 0.19810 0.25373 0.13721 0.21367 -0.10040 82 7D+2 -0.19511 0.04041 -0.33304 -0.04706 0.38013 83 7D-2 -0.23570 -0.10793 0.03994 -0.22038 -0.18352 84 8D 0 0.00439 -0.04827 0.05255 -0.04694 0.04469 85 8D+1 -0.02732 0.04204 0.05582 -0.05140 -0.06327 86 8D-1 0.06632 0.08296 0.04641 0.06921 -0.03248 87 8D+2 -0.06587 0.01269 -0.11153 -0.01378 0.12613 88 8D-2 -0.07921 -0.03677 0.01247 -0.07179 -0.06333 89 5 Cu 1S 0.00144 -0.00009 -0.00031 0.00000 -0.00001 90 2S -0.01728 -0.00058 -0.04334 0.00492 -0.00202 91 3S -0.05067 -0.00299 -0.09546 0.01072 -0.00509 92 4PX -0.00120 0.00580 -0.00513 -0.00274 -0.00418 93 4PY 0.01353 0.00360 0.00161 -0.00229 -0.00222 94 4PZ -0.00495 0.00853 0.00225 -0.00506 -0.00568 95 5PX 0.01121 -0.00468 0.02223 0.00881 0.01292 96 5PY -0.04464 -0.00339 -0.00547 0.00810 0.00669 97 5PZ 0.01120 -0.00780 -0.01131 0.01763 0.01622 98 6PX 0.01225 0.00911 0.01727 -0.01641 -0.00806 99 6PY 0.02682 0.00506 -0.02863 -0.00626 -0.00561 100 6PZ -0.01957 0.01159 -0.00249 -0.02133 -0.01285 101 7D 0 0.07888 -0.07203 -0.00232 0.06900 0.12991 102 7D+1 -0.07782 0.10098 -0.04609 -0.02671 -0.05180 103 7D-1 -0.03429 -0.13047 -0.05739 0.02100 0.02249 104 7D+2 0.09055 0.13727 -0.02737 -0.03906 -0.06456 105 7D-2 0.14539 -0.02264 0.03168 -0.02794 -0.04567 106 8D 0 0.02693 -0.02365 -0.00236 0.02461 0.04472 107 8D+1 -0.02790 0.03545 -0.01904 -0.00884 -0.01778 108 8D-1 -0.01358 -0.04661 -0.02279 0.00700 0.00765 109 8D+2 0.03040 0.04825 -0.01088 -0.01324 -0.02220 110 8D-2 0.05097 -0.00911 0.01057 -0.01015 -0.01587 111 6 Cu 1S 0.00206 0.00195 0.00096 -0.00279 0.00025 112 2S 0.03853 0.04312 -0.04671 -0.05231 -0.00705 113 3S 0.06824 0.14981 0.00849 -0.11908 -0.10767 114 4PX 0.00224 -0.00798 -0.00209 -0.00608 0.00501 115 4PY -0.00451 -0.00970 0.00238 0.00737 -0.00516 116 4PZ 0.00050 0.00577 0.00589 -0.00215 0.00843 117 5PX 0.00280 0.02538 0.00784 0.01018 -0.01863 118 5PY 0.03180 0.07151 -0.01104 -0.03801 0.00368 119 5PZ 0.00986 -0.02354 -0.01158 -0.01717 -0.04349 120 6PX 0.00805 -0.01929 -0.03500 -0.03352 0.00426 121 6PY -0.00065 0.03978 0.00742 0.00883 -0.00542 122 6PZ 0.01367 -0.01439 -0.00574 -0.02409 -0.02053 123 7D 0 -0.23480 -0.08688 -0.06792 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5PZ 0.01597 -0.02652 0.00635 0.02451 0.00170 10 6PX 0.01799 -0.01852 -0.00608 -0.00580 0.02424 11 6PY 0.00744 -0.00196 -0.01172 0.00934 0.00218 12 6PZ -0.00050 -0.02220 0.01895 -0.00066 -0.02295 13 7D 0 -0.20196 0.05827 0.04323 0.04304 0.23824 14 7D+1 0.10133 -0.00389 -0.15271 -0.06634 -0.15161 15 7D-1 -0.00064 0.07385 0.02898 0.04250 -0.05647 16 7D+2 0.10881 0.18681 -0.09574 0.06208 -0.11441 17 7D-2 0.11561 0.08316 -0.02945 0.08751 -0.05844 18 8D 0 -0.06733 0.01879 0.01425 0.01297 0.07849 19 8D+1 0.03403 -0.00358 -0.05196 -0.02380 -0.05030 20 8D-1 0.00000 0.02489 0.01013 0.01554 -0.02041 21 8D+2 0.03703 0.06212 -0.03218 0.01995 -0.03886 22 8D-2 0.03938 0.02710 -0.00941 0.03024 -0.01813 23 2 Cu 1S 0.00171 -0.00021 -0.00035 0.00043 0.00001 24 2S -0.05127 0.02612 0.02033 -0.02972 -0.00175 25 3S 0.13109 -0.06481 -0.03299 0.04504 0.00203 26 4PX -0.00351 0.00749 0.00087 0.00300 -0.00254 27 4PY 0.00087 -0.00508 0.00306 -0.00129 -0.00173 28 4PZ 0.00223 -0.00244 0.00352 0.00177 -0.00379 29 5PX 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3S -0.02688 -0.00729 0.05514 -0.01563 0.01019 70 4PX 0.00169 -0.00180 0.00073 0.00172 0.00265 71 4PY 0.00500 -0.00614 -0.00131 0.01310 0.00307 72 4PZ -0.00708 -0.00040 -0.00188 0.00167 -0.00205 73 5PX 0.00027 0.01300 -0.01230 -0.00461 -0.01928 74 5PY -0.01791 -0.00433 0.00922 -0.03803 -0.03365 75 5PZ 0.02025 -0.01630 0.00601 -0.00011 0.00953 76 6PX 0.00734 -0.00253 0.02558 -0.00196 -0.02969 77 6PY -0.00750 0.01441 -0.02556 0.00384 -0.00816 78 6PZ -0.00782 0.00518 -0.04200 0.00653 0.00556 79 7D 0 -0.03849 0.13892 -0.20751 0.01248 0.28887 80 7D+1 0.11634 0.24281 0.43836 -0.08801 -0.11323 81 7D-1 -0.22176 0.08684 -0.18506 -0.19705 -0.01319 82 7D+2 -0.20285 0.03050 0.04825 0.16322 -0.12633 83 7D-2 0.09022 0.13262 -0.17181 0.06697 -0.09978 84 8D 0 -0.01202 0.04397 -0.06604 0.00459 0.09127 85 8D+1 0.03630 0.07556 0.13800 -0.02853 -0.03598 86 8D-1 -0.07087 0.02817 -0.05897 -0.06268 -0.00342 87 8D+2 -0.06513 0.00888 0.01548 0.05259 -0.03806 88 8D-2 0.02826 0.04350 -0.05493 0.01967 -0.03298 89 5 Cu 1S 0.00053 0.00048 -0.00062 0.00093 0.00004 90 2S -0.06128 -0.04073 0.00173 0.00557 -0.00141 91 3S -0.09268 -0.08242 0.00086 0.01306 -0.00206 92 4PX -0.00653 -0.00510 0.00349 0.00183 0.00117 93 4PY -0.00223 0.00290 -0.00189 0.00653 0.00095 94 4PZ 0.00574 0.00272 0.00532 0.00036 0.00201 95 5PX 0.02657 0.02484 -0.00613 -0.01118 -0.00683 96 5PY -0.00718 -0.00188 -0.00350 -0.00398 -0.00447 97 5PZ -0.01575 -0.01760 -0.01249 -0.00211 -0.01144 98 6PX 0.01184 -0.00820 0.00169 -0.01470 0.01780 99 6PY -0.01013 -0.02205 0.00736 -0.01579 0.01048 100 6PZ -0.00487 0.01280 -0.01709 0.00765 0.02721 101 7D 0 -0.08132 0.03023 -0.21741 0.01611 0.07633 102 7D+1 0.03049 0.00307 0.08362 0.00930 0.01246 103 7D-1 0.01627 -0.00900 -0.02852 -0.03357 -0.05736 104 7D+2 -0.05999 0.02961 0.01679 0.15707 0.02285 105 7D-2 -0.12085 0.06983 -0.07068 0.22036 -0.05299 106 8D 0 -0.02774 0.00984 -0.07292 0.00512 0.02515 107 8D+1 0.00903 0.00136 0.02770 0.00434 0.00556 108 8D-1 0.00575 -0.00252 -0.01059 -0.01068 -0.02116 109 8D+2 -0.01940 0.00996 0.00622 0.05265 0.00945 110 8D-2 -0.04141 0.02264 -0.02316 0.07301 -0.01849 111 6 Cu 1S 0.00082 -0.00036 0.00007 -0.00082 -0.00019 112 2S -0.05380 -0.00751 0.02969 0.01404 0.00359 113 3S -0.03017 -0.01117 -0.00474 -0.05678 -0.01593 114 4PX 0.00464 0.00152 0.00331 -0.00457 -0.00179 115 4PY 0.00712 -0.00381 -0.00843 0.00408 -0.00188 116 4PZ -0.00246 0.00472 0.00749 -0.00432 0.00275 117 5PX -0.00945 0.02120 -0.00557 0.01654 0.00584 118 5PY -0.02642 -0.00186 0.02589 -0.02053 0.02089 119 5PZ 0.00552 -0.00413 -0.02341 0.00748 -0.02966 120 6PX 0.00859 -0.01629 -0.01438 -0.05298 0.01279 121 6PY -0.00504 0.01115 0.00338 0.00473 -0.00147 122 6PZ 0.00134 -0.00558 0.00015 0.00164 -0.02817 123 7D 0 -0.02331 0.12390 -0.05797 -0.09571 0.28862 124 7D+1 0.06122 0.21969 0.16024 -0.16634 -0.07900 125 7D-1 -0.16147 0.09785 -0.13400 -0.23131 0.03404 126 7D+2 -0.24096 0.04878 0.21834 0.41832 -0.10914 127 7D-2 0.11823 0.15917 -0.12195 0.14701 -0.12798 128 8D 0 -0.00842 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0.12354 0.04547 -0.06136 0.18162 -0.08749 149 7D-2 0.19985 0.22403 -0.23999 -0.03142 -0.14355 150 8D 0 0.06684 0.07263 0.05824 0.06427 0.10547 151 8D+1 0.05997 0.08863 0.02665 -0.03233 -0.02499 152 8D-1 0.03856 0.02964 -0.05876 -0.02880 -0.00735 153 8D+2 0.04159 0.01554 -0.01959 0.05958 -0.02849 154 8D-2 0.06542 0.07385 -0.07864 -0.01130 -0.04766 155 8 C 1S -0.00861 0.00915 0.00629 -0.00970 -0.00043 156 2S 0.01824 -0.01509 -0.01268 0.01934 0.00094 157 3S 0.03665 -0.04670 -0.02199 0.03412 0.00166 158 4PX 0.00335 -0.00246 -0.00209 0.00351 -0.00121 159 4PY 0.02886 -0.03324 -0.02070 0.03236 0.00067 160 4PZ -0.01415 0.01459 0.01035 -0.01550 -0.00279 161 5PX 0.00585 -0.00334 0.00175 -0.00868 -0.00942 162 5PY -0.00895 0.00380 -0.00230 -0.00004 -0.00554 163 5PZ 0.00007 0.00117 -0.00720 0.00216 -0.01252 164 9 O 1S 0.00044 -0.00099 -0.00045 0.00072 0.00003 165 2S -0.00219 0.00346 0.00154 -0.00244 -0.00008 166 3S -0.00361 0.00711 0.00194 -0.00333 -0.00032 167 4PX -0.01108 0.00782 -0.00926 0.03558 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-0.23652 -0.13026 -0.08952 -0.02206 15 7D-1 -0.09094 0.07138 0.11167 -0.02477 -0.16488 16 7D+2 0.05377 -0.07070 0.16539 -0.09294 -0.06816 17 7D-2 0.09787 0.07320 -0.03909 0.37297 0.26825 18 8D 0 -0.04085 -0.02896 -0.01174 0.06660 0.09075 19 8D+1 0.03547 -0.07875 -0.04361 -0.03046 -0.00764 20 8D-1 -0.02990 0.02412 0.03663 -0.00853 -0.05445 21 8D+2 0.01764 -0.02396 0.05674 -0.03039 -0.02174 22 8D-2 0.03240 0.02524 -0.01277 0.12325 0.08917 23 2 Cu 1S -0.00011 0.00105 -0.00008 0.00202 0.00462 24 2S -0.00081 0.00734 0.00074 -0.01303 -0.02722 25 3S -0.00242 0.08889 -0.00154 0.06491 0.15388 26 4PX 0.00660 -0.01348 -0.00399 -0.00491 0.01024 27 4PY 0.00392 0.01505 -0.00238 -0.00858 -0.00849 28 4PZ 0.00946 0.00297 -0.00587 -0.01054 0.00438 29 5PX -0.01621 0.03997 0.01924 0.01999 -0.07494 30 5PY -0.00950 -0.06771 0.01183 0.03472 0.01777 31 5PZ -0.02440 0.00083 0.02765 0.06961 -0.00011 32 6PX 0.03514 0.01852 0.00539 0.01608 -0.03141 33 6PY 0.02134 -0.02757 0.00399 0.00691 -0.01493 34 6PZ 0.05065 0.00074 0.00818 0.03969 0.00410 35 7D 0 -0.11351 -0.03273 -0.15630 -0.35209 0.10660 36 7D+1 0.09320 -0.02742 -0.02633 0.04499 0.11358 37 7D-1 -0.11670 0.13967 0.11187 0.16909 -0.06879 38 7D+2 0.13502 0.11461 -0.04084 -0.04003 -0.11264 39 7D-2 0.01645 -0.14319 0.12349 0.19610 -0.15752 40 8D 0 -0.03677 -0.00907 -0.05031 -0.11238 0.03421 41 8D+1 0.02952 -0.00794 -0.00805 0.01446 0.03670 42 8D-1 -0.03665 0.04369 0.03537 0.05431 -0.02150 43 8D+2 0.04279 0.03633 -0.01265 -0.01259 -0.03577 44 8D-2 0.00574 -0.04300 0.03945 0.06265 -0.05034 45 3 Cu 1S -0.00160 0.00129 0.00006 0.00082 0.00138 46 2S 0.02312 -0.01757 -0.01179 -0.02187 -0.04622 47 3S -0.03815 0.03703 -0.00982 0.01960 -0.00972 48 4PX -0.00552 0.00092 0.00012 0.00386 0.00104 49 4PY 0.00170 0.00311 0.00470 0.00019 -0.00278 50 4PZ 0.00056 0.00280 0.00326 -0.00024 0.00521 51 5PX 0.00375 -0.00006 0.00146 -0.00385 -0.00610 52 5PY 0.00135 -0.00165 -0.00670 -0.00265 -0.01191 53 5PZ -0.00479 0.01062 -0.00578 0.01194 -0.00965 54 6PX 0.00469 0.00043 -0.00349 0.01367 -0.00528 55 6PY 0.01064 0.01283 0.01373 0.00015 -0.00746 56 6PZ -0.01236 0.00905 -0.00066 -0.00659 0.00353 57 7D 0 -0.15299 -0.00447 -0.03309 -0.06853 0.08565 58 7D+1 0.04756 -0.08529 0.11774 -0.02691 0.09217 59 7D-1 -0.00339 -0.20886 -0.06501 0.07648 -0.26870 60 7D+2 0.12917 0.13175 -0.17737 -0.06034 0.10948 61 7D-2 -0.02024 -0.08219 0.06906 0.06400 0.48601 62 8D 0 -0.05071 -0.00081 -0.01137 -0.02167 0.02794 63 8D+1 0.01532 -0.02799 0.04034 -0.00898 0.02988 64 8D-1 -0.00106 -0.07030 -0.02267 0.02540 -0.08883 65 8D+2 0.04279 0.04401 -0.05963 -0.02016 0.03711 66 8D-2 -0.00677 -0.02730 0.02197 0.02071 0.16172 67 4 Cu 1S -0.00150 0.00080 -0.00039 0.00051 -0.00110 68 2S -0.03876 -0.00744 -0.00890 -0.03104 -0.02300 69 3S -0.11140 0.00744 -0.02558 -0.05504 -0.07440 70 4PX 0.00085 -0.00258 -0.00176 0.00990 0.00276 71 4PY 0.00698 -0.00718 0.00882 0.01230 0.01915 72 4PZ -0.00558 0.00152 0.00764 -0.00273 -0.00007 73 5PX 0.01698 -0.01077 0.01780 -0.05519 -0.00002 74 5PY -0.02263 0.02179 -0.05356 -0.05904 -0.05476 75 5PZ 0.03873 -0.00111 -0.03241 0.02196 0.00236 76 6PX 0.00103 0.00597 0.00853 -0.01154 0.00010 77 6PY -0.04203 0.00571 -0.02000 0.00863 -0.00718 78 6PZ 0.01891 -0.00405 -0.02062 0.01000 0.01141 79 7D 0 0.29027 0.02118 -0.22771 0.09887 -0.06585 80 7D+1 0.22298 -0.02863 -0.21120 -0.08324 0.08072 81 7D-1 -0.01824 0.07610 -0.19004 -0.19798 0.01655 82 7D+2 -0.18870 0.05658 -0.09339 -0.24029 0.05408 83 7D-2 -0.30648 0.14411 -0.25616 0.08774 -0.17013 84 8D 0 0.09349 0.00503 -0.07205 0.02958 -0.01734 85 8D+1 0.07015 -0.00788 -0.06713 -0.02637 0.02477 86 8D-1 -0.00533 0.02219 -0.06079 -0.06272 0.00642 87 8D+2 -0.05798 0.01685 -0.03123 -0.07631 0.01748 88 8D-2 -0.09990 0.04523 -0.07850 0.02722 -0.05656 89 5 Cu 1S 0.00000 -0.00212 -0.00005 0.00116 0.00272 90 2S -0.00053 0.03832 0.00081 -0.01487 -0.03525 91 3S 0.00006 -0.06333 -0.00143 0.01556 0.03605 92 4PX 0.00274 0.00412 -0.00143 0.00002 -0.00323 93 4PY 0.00187 -0.00664 -0.00093 0.00231 0.00366 94 4PZ 0.00408 0.00010 -0.00220 0.00188 -0.00050 95 5PX -0.00378 0.00423 0.00040 -0.00381 -0.00949 96 5PY -0.00241 -0.00615 0.00000 0.00120 0.00256 97 5PZ -0.00590 -0.00050 0.00013 0.00283 0.00562 98 6PX -0.00354 0.00607 -0.00357 -0.00051 -0.00060 99 6PY -0.00167 -0.01782 -0.00213 -0.00310 -0.00576 100 6PZ -0.00516 0.00303 -0.00601 0.00299 0.00322 101 7D 0 -0.06964 -0.09431 0.06745 -0.11997 0.04761 102 7D+1 0.02654 0.03871 0.00755 -0.03183 -0.04684 103 7D-1 -0.00942 0.03324 -0.03763 0.03398 -0.08139 104 7D+2 0.03836 -0.07245 0.01207 -0.02322 0.00303 105 7D-2 0.03451 -0.16477 -0.04663 0.09629 -0.00220 106 8D 0 -0.02487 -0.03158 0.02315 -0.04078 0.01610 107 8D+1 0.00908 0.01360 0.00280 -0.01094 -0.01511 108 8D-1 -0.00265 0.01123 -0.01338 0.01262 -0.02679 109 8D+2 0.01301 -0.02465 0.00450 -0.00831 0.00149 110 8D-2 0.01246 -0.05519 -0.01617 0.03255 -0.00167 111 6 Cu 1S 0.00153 0.00085 0.00046 -0.00123 -0.00039 112 2S 0.04027 -0.00652 0.01111 0.00321 -0.03714 113 3S 0.11452 0.01062 0.03222 -0.02378 -0.08566 114 4PX -0.00251 -0.00006 0.01034 -0.00546 -0.00196 115 4PY -0.00815 -0.00543 -0.00441 0.00598 0.01417 116 4PZ 0.00296 0.00554 0.00559 0.00016 -0.01734 117 5PX 0.01735 -0.01052 -0.05381 0.02631 -0.00513 118 5PY 0.04465 0.02167 0.03465 -0.00955 -0.05236 119 5PZ 0.00987 -0.00241 -0.02312 -0.02752 0.06553 120 6PX 0.00037 0.00349 -0.02693 0.00415 -0.01508 121 6PY 0.04306 0.00548 0.00894 -0.01298 -0.00354 122 6PZ -0.01625 -0.00729 -0.00772 -0.00135 0.00191 123 7D 0 0.36785 0.13056 0.23343 0.03323 -0.10371 124 7D+1 -0.30331 -0.00433 0.25812 -0.00126 0.00577 125 7D-1 -0.18775 -0.02632 0.11432 0.28137 -0.06697 126 7D+2 0.11907 0.11130 0.16901 0.02774 -0.11157 127 7D-2 -0.06677 0.04757 0.22361 -0.19216 0.04340 128 8D 0 0.11878 0.04123 0.07284 0.00784 -0.03514 129 8D+1 -0.09525 -0.00146 0.08119 0.00027 0.00214 130 8D-1 -0.06214 -0.00884 0.03849 0.09075 -0.02000 131 8D+2 0.03661 0.03237 0.05389 0.01093 -0.03432 132 8D-2 -0.02106 0.01454 0.06960 -0.05931 0.01320 133 7 Cu 1S -0.00001 0.00050 -0.00007 0.00023 0.00020 134 2S 0.00184 -0.05619 0.00036 -0.02127 -0.05272 135 3S 0.00359 -0.14003 -0.00320 -0.02201 -0.07368 136 4PX -0.00123 0.00732 -0.00483 0.00311 0.00179 137 4PY -0.00059 0.00215 -0.00304 0.00340 0.00478 138 4PZ -0.00151 -0.00601 -0.00727 0.00142 -0.00588 139 5PX 0.01097 -0.04764 0.02640 -0.01230 -0.00418 140 5PY 0.00634 -0.00392 0.01712 -0.02096 -0.03292 141 5PZ 0.01474 0.03461 0.04052 -0.00806 0.02879 142 6PX -0.02155 -0.02456 0.01588 -0.01874 0.00220 143 6PY -0.01284 -0.00200 0.01019 -0.01556 -0.00721 144 6PZ -0.03223 0.01664 0.02456 -0.02476 0.01885 145 7D 0 -0.08654 0.02694 0.03839 -0.11596 0.09521 146 7D+1 -0.05249 -0.04864 -0.17982 0.09191 -0.15783 147 7D-1 0.12323 0.42763 0.26679 -0.13218 0.08607 148 7D+2 -0.07426 0.41834 -0.23632 0.19380 0.04062 149 7D-2 0.09950 -0.24560 0.10699 0.01188 0.06666 150 8D 0 -0.02985 0.00882 0.01275 -0.03673 0.03144 151 8D+1 -0.01702 -0.01414 -0.05871 0.02996 -0.05258 152 8D-1 0.04078 0.14061 0.08704 -0.04353 0.02957 153 8D+2 -0.02425 0.13606 -0.07728 0.06479 0.01533 154 8D-2 0.03343 -0.08094 0.03473 0.00334 0.02230 155 8 C 1S -0.00007 0.00595 0.00040 -0.00839 -0.01808 156 2S 0.00008 -0.00778 -0.00079 0.01777 0.03880 157 3S 0.00142 -0.02801 -0.00076 0.02347 0.05055 158 4PX 0.00204 -0.00486 -0.00479 0.00273 0.00887 159 4PY 0.00138 -0.01848 -0.00402 0.02501 0.05614 160 4PZ 0.00223 0.01043 -0.00608 -0.01517 -0.02765 161 5PX 0.00054 0.00360 -0.00257 -0.00542 0.01311 162 5PY 0.00023 -0.01053 -0.00120 -0.00567 0.00373 163 5PZ 0.00123 0.00191 -0.00313 -0.01756 -0.00178 164 9 O 1S 0.00002 -0.00104 -0.00006 0.00078 0.00164 165 2S -0.00002 0.00364 0.00022 -0.00286 -0.00624 166 3S -0.00048 0.00215 0.00002 -0.00069 -0.00031 167 4PX 0.06338 0.01426 -0.02788 -0.06044 -0.00587 168 4PY 0.03465 0.01656 -0.01625 -0.04227 -0.02110 169 4PZ 0.09042 -0.01653 -0.04294 -0.05462 0.05668 170 5PX 0.03269 0.00424 -0.01294 -0.02891 -0.00626 171 5PY 0.01802 0.00725 -0.00783 -0.01599 -0.00314 172 5PZ 0.04671 -0.00590 -0.02005 -0.02437 0.02549 56 57 58 59 60 O O O O O EIGENVALUES -- -0.27913 -0.27616 -0.27566 -0.27482 -0.27426 1 1 Cu 1S 0.00098 -0.00006 0.00075 0.00069 0.00009 2 2S -0.00786 0.00049 -0.08553 -0.02888 -0.00937 3 3S 0.06917 -0.04100 -0.10727 -0.03295 -0.03908 4 4PX 0.00250 0.00001 -0.00249 -0.00107 0.00072 5 4PY -0.00021 -0.00111 -0.01016 -0.00034 -0.00128 6 4PZ 0.00001 -0.00115 -0.00857 -0.00414 -0.00337 7 5PX -0.00564 0.02537 0.01214 0.01656 -0.01344 8 5PY -0.02063 0.00512 0.03595 -0.01366 0.00963 9 5PZ -0.01567 0.00786 0.03544 0.02856 0.03067 10 6PX -0.00123 0.01089 0.00461 0.01533 -0.00614 11 6PY -0.01145 -0.00075 0.02937 -0.00920 0.00269 12 6PZ -0.01390 0.00571 0.01257 0.01016 0.01237 13 7D 0 -0.00280 -0.23531 0.01406 0.18205 0.08957 14 7D+1 -0.19470 -0.29208 0.07198 0.29084 -0.23725 15 7D-1 -0.15005 0.19641 0.50618 0.10188 0.43030 16 7D+2 0.22379 0.15786 -0.10249 0.28769 0.12595 17 7D-2 0.04039 0.34696 0.13205 -0.13427 -0.19518 18 8D 0 -0.00092 -0.07881 0.00489 0.05975 0.03016 19 8D+1 -0.06336 -0.09624 0.02448 0.09392 -0.07738 20 8D-1 -0.04942 0.06434 0.16568 0.03341 0.13997 21 8D+2 0.07476 0.05134 -0.03312 0.09514 0.04032 22 8D-2 0.01351 0.11349 0.04354 -0.04277 -0.06394 23 2 Cu 1S 0.00081 0.00021 0.00188 0.00144 0.00030 24 2S -0.00039 -0.00742 -0.06781 -0.03329 0.00993 25 3S -0.03255 0.01156 0.08356 0.03915 0.00621 26 4PX -0.01325 0.00498 -0.00496 0.00626 -0.00507 27 4PY 0.00703 0.00340 0.00540 -0.00538 -0.00515 28 4PZ 0.00732 0.00715 -0.00046 -0.00216 -0.00774 29 5PX 0.06791 -0.02007 0.01264 -0.03233 0.03438 30 5PY -0.03820 -0.01480 -0.03499 0.01416 0.02786 31 5PZ -0.03709 -0.02616 0.01436 0.01861 0.04858 32 6PX 0.04937 0.02036 0.03081 0.00409 0.03006 33 6PY -0.03614 0.00215 -0.04629 -0.01242 -0.00252 34 6PZ -0.02014 0.02124 -0.00644 0.00435 0.01818 35 7D 0 0.07507 0.20799 -0.06850 -0.05787 -0.20438 36 7D+1 -0.20521 -0.05801 -0.04054 0.09322 0.03497 37 7D-1 0.11479 -0.01807 0.05531 0.02353 -0.02528 38 7D+2 0.29687 -0.07359 0.07098 -0.08517 0.00734 39 7D-2 -0.00611 -0.11855 -0.06616 -0.09420 0.08445 40 8D 0 0.02457 0.06600 -0.02119 -0.01823 -0.06392 41 8D+1 -0.06585 -0.01772 -0.01470 0.02869 0.01253 42 8D-1 0.03815 -0.00701 0.01750 0.00692 -0.00916 43 8D+2 0.09680 -0.02217 0.02406 -0.02659 0.00303 44 8D-2 -0.00192 -0.03801 -0.02017 -0.02943 0.02611 45 3 Cu 1S 0.00100 0.00022 0.00065 0.00069 0.00025 46 2S -0.00971 -0.02038 -0.07761 -0.02567 0.01456 47 3S 0.06423 0.01536 -0.10354 -0.02489 0.09107 48 4PX 0.00114 0.00069 0.00838 0.00247 -0.00432 49 4PY -0.00121 -0.00053 -0.00269 0.00185 -0.00074 50 4PZ -0.00136 0.00150 0.00843 0.00170 -0.00299 51 5PX 0.01514 -0.01054 -0.02785 -0.00802 0.04205 52 5PY -0.00518 0.01032 0.00320 -0.02903 0.00000 53 5PZ 0.01734 0.01579 -0.03889 -0.01080 0.01943 54 6PX 0.01249 -0.00498 -0.01653 0.00279 0.01824 55 6PY -0.00092 0.01265 0.01288 -0.01646 0.01162 56 6PZ 0.01042 0.00489 -0.02114 -0.00904 0.01177 57 7D 0 0.00679 -0.30301 0.26750 0.03645 0.07129 58 7D+1 -0.27366 0.28021 0.25968 0.10780 -0.24744 59 7D-1 0.01863 0.20752 -0.12457 0.43381 -0.10912 60 7D+2 0.07619 -0.19171 0.31473 -0.00313 -0.30147 61 7D-2 0.10775 0.04498 -0.15548 0.10191 0.22229 62 8D 0 0.00289 -0.09944 0.08822 0.01265 0.02394 63 8D+1 -0.09022 0.09265 0.08518 0.03417 -0.08117 64 8D-1 0.00715 0.06906 -0.04030 0.14162 -0.03474 65 8D+2 0.02505 -0.06243 0.10274 0.00018 -0.09793 66 8D-2 0.03586 0.01633 -0.05086 0.03392 0.07269 67 4 Cu 1S -0.00109 -0.00045 -0.00086 -0.00034 -0.00102 68 2S 0.00174 -0.01626 -0.02580 -0.02794 -0.00358 69 3S -0.07816 -0.01034 -0.00460 -0.02789 0.00970 70 4PX 0.00556 0.00349 0.00380 -0.00282 -0.00620 71 4PY 0.01534 0.00023 0.01185 0.01409 0.00014 72 4PZ -0.00301 0.00055 0.00469 0.00433 0.00408 73 5PX -0.02060 -0.01093 -0.00578 0.01492 0.03056 74 5PY -0.05489 -0.01308 -0.02756 -0.04355 0.01213 75 5PZ 0.01793 -0.00917 -0.01695 -0.02467 -0.02617 76 6PX -0.01120 0.00017 -0.00409 -0.01088 0.00287 77 6PY -0.00416 -0.02657 0.00236 -0.00692 -0.01687 78 6PZ 0.01666 -0.01760 0.01184 0.00448 -0.00683 79 7D 0 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6PY -0.01573 -0.00308 -0.01097 -0.00118 -0.00751 100 6PZ 0.01645 -0.00338 0.00203 -0.00249 -0.00387 101 7D 0 -0.07027 -0.02715 -0.02539 0.02317 0.07519 102 7D+1 -0.02675 0.04528 -0.17231 -0.12366 -0.08918 103 7D-1 -0.20893 -0.11039 -0.07792 -0.07019 0.06706 104 7D+2 -0.20524 0.10505 -0.00625 0.04754 -0.09521 105 7D-2 0.01290 -0.02921 0.00890 0.07507 0.01075 106 8D 0 -0.02435 -0.00959 -0.00866 0.00772 0.02342 107 8D+1 -0.00929 0.01547 -0.05701 -0.04085 -0.02835 108 8D-1 -0.07030 -0.03717 -0.02615 -0.02388 0.02064 109 8D+2 -0.06935 0.03545 -0.00250 0.01547 -0.02959 110 8D-2 0.00321 -0.00956 0.00275 0.02540 0.00396 111 6 Cu 1S -0.00097 0.00021 -0.00089 -0.00028 0.00053 112 2S 0.00014 0.00950 -0.02706 -0.02684 0.00697 113 3S -0.07573 0.01103 -0.01176 -0.02773 -0.03044 114 4PX 0.00013 -0.00355 -0.00492 -0.00917 0.00005 115 4PY 0.01125 0.00228 0.00484 0.00944 0.00173 116 4PZ -0.01220 0.00105 -0.01133 -0.00590 -0.00450 117 5PX -0.00899 0.00367 0.01766 0.03916 -0.00089 118 5PY -0.04288 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-0.01339 0.00429 138 4PZ 0.00091 -0.01301 0.00246 0.00307 0.00554 139 5PX 0.01440 0.04931 0.02944 -0.00129 -0.02129 140 5PY 0.02254 0.02502 -0.01091 0.05367 -0.01918 141 5PZ -0.01310 0.06569 -0.03039 -0.02007 -0.01216 142 6PX 0.01420 0.02072 0.01997 0.00237 0.00572 143 6PY 0.01690 0.01045 0.00101 0.03019 -0.00074 144 6PZ -0.01365 0.02496 -0.01702 -0.01221 0.01220 145 7D 0 -0.13443 0.06576 -0.09102 -0.07462 -0.04504 146 7D+1 0.16534 -0.04882 0.07583 0.00201 0.00799 147 7D-1 0.01353 0.00597 -0.11005 0.27764 -0.09911 148 7D+2 -0.24756 -0.07787 -0.21387 0.18282 0.10793 149 7D-2 -0.23259 -0.00694 -0.05702 -0.32400 0.08885 150 8D 0 -0.04272 0.02282 -0.02973 -0.02492 -0.01509 151 8D+1 0.05561 -0.01580 0.02322 -0.00146 0.00289 152 8D-1 0.00617 0.00090 -0.03484 0.08824 -0.03098 153 8D+2 -0.07975 -0.02466 -0.06775 0.05880 0.03478 154 8D-2 -0.07539 -0.00342 -0.01860 -0.10474 0.02939 155 8 C 1S -0.01319 -0.00045 -0.00637 -0.00771 -0.00087 156 2S 0.02340 0.00105 0.01320 0.01412 0.00190 157 3S 0.04680 -0.00068 0.00965 0.02623 0.00218 158 4PX 0.00811 0.00381 0.00255 0.00867 0.00099 159 4PY 0.04091 0.00313 0.01827 0.01986 0.00182 160 4PZ -0.02159 0.00409 -0.01033 -0.01417 -0.00307 161 5PX 0.00762 -0.00497 0.00542 0.00085 0.00637 162 5PY -0.00171 -0.00256 0.00729 0.00545 0.00310 163 5PZ -0.00449 -0.00756 -0.00288 -0.00207 0.01225 164 9 O 1S 0.00216 0.00001 0.00041 0.00061 0.00015 165 2S -0.00642 -0.00005 -0.00182 -0.00223 -0.00021 166 3S -0.00898 0.00041 0.00292 -0.00086 -0.00139 167 4PX -0.02398 0.00439 -0.00122 -0.04058 0.03685 168 4PY -0.02916 0.00414 -0.00728 -0.00011 0.02855 169 4PZ 0.03189 0.01013 0.01171 0.03350 0.07336 170 5PX -0.01400 0.00269 -0.00200 -0.02071 0.01707 171 5PY -0.00841 0.00249 -0.00160 0.00185 0.01340 172 5PZ 0.01484 0.00585 0.00535 0.01616 0.03433 61 62 63 64 65 O O O O O EIGENVALUES -- -0.27401 -0.27093 -0.27008 -0.26502 -0.26469 1 1 Cu 1S 0.00073 -0.00126 0.00030 0.00008 -0.00026 2 2S -0.00927 0.06690 -0.01274 -0.03141 0.02091 3 3S 0.07723 0.05217 -0.02921 -0.00215 -0.00067 4 4PX 0.00173 0.00282 -0.00066 -0.00265 0.00546 5 4PY 0.00054 0.00994 -0.00321 -0.00458 -0.00568 6 4PZ 0.00133 0.00701 -0.00440 0.00403 0.00547 7 5PX -0.01101 -0.01731 -0.00094 0.00969 -0.03313 8 5PY -0.02386 -0.03705 0.01150 0.01267 0.03064 9 5PZ -0.01497 -0.00986 0.02983 -0.02573 -0.02111 10 6PX -0.01808 -0.01245 0.00838 0.00803 0.00144 11 6PY 0.00508 -0.01752 0.00155 0.00226 0.01341 12 6PZ -0.02082 -0.00431 0.00748 -0.01097 -0.00349 13 7D 0 -0.01118 0.16162 0.29308 -0.31715 -0.14279 14 7D+1 -0.28779 -0.31697 0.03946 0.01732 -0.19652 15 7D-1 0.00266 -0.27047 0.07999 -0.10717 -0.01321 16 7D+2 0.26582 0.17131 -0.19408 -0.02036 -0.37979 17 7D-2 -0.05034 -0.04785 0.28052 0.05142 -0.04357 18 8D 0 -0.00208 0.05249 0.09517 -0.10361 -0.04738 19 8D+1 -0.09344 -0.10266 0.01393 0.00597 -0.06420 20 8D-1 0.00069 -0.08897 0.02639 -0.03519 -0.00411 21 8D+2 0.08792 0.05577 -0.06194 -0.00634 -0.12542 22 8D-2 -0.01622 -0.01571 0.09145 0.01684 -0.01558 23 2 Cu 1S 0.00140 -0.00001 -0.00004 -0.00219 0.00034 24 2S 0.01083 -0.00190 0.00131 -0.07963 0.00936 25 3S 0.04357 0.00090 -0.00285 -0.07569 0.00789 26 4PX 0.00281 -0.01047 -0.00207 0.00741 -0.00399 27 4PY -0.00365 -0.00640 -0.00113 0.00559 -0.00240 28 4PZ 0.00225 -0.01561 -0.00261 -0.00881 -0.00267 29 5PX -0.01235 0.03993 0.02584 -0.02687 0.00552 30 5PY 0.00542 0.02457 0.01551 -0.02814 0.00497 31 5PZ -0.01407 0.06031 0.03534 0.03330 -0.00316 32 6PX 0.05215 0.01808 0.00244 -0.00284 -0.00511 33 6PY -0.05720 0.01321 0.00134 -0.00674 -0.00076 34 6PZ -0.02269 0.02924 0.00274 0.00400 -0.00673 35 7D 0 -0.04736 0.03054 0.01894 0.03415 -0.06091 36 7D+1 -0.02385 0.01960 0.08322 0.17954 -0.07836 37 7D-1 -0.12330 -0.04729 -0.15238 0.32189 0.08467 38 7D+2 -0.17011 0.03174 0.11815 0.13536 -0.10306 39 7D-2 -0.07764 -0.03542 -0.07153 -0.14266 0.09336 40 8D 0 -0.01424 0.00819 0.00716 0.01033 -0.01945 41 8D+1 -0.00564 0.00628 0.02661 0.05707 -0.02500 42 8D-1 -0.03796 -0.01463 -0.04916 0.10252 0.02694 43 8D+2 -0.05462 0.01027 0.03777 0.04288 -0.03256 44 8D-2 -0.02321 -0.01040 -0.02357 -0.04630 0.02984 45 3 Cu 1S 0.00078 0.00124 -0.00027 0.00023 0.00045 46 2S -0.01950 -0.06913 0.01569 -0.03714 -0.01500 47 3S 0.03161 -0.06172 0.03453 0.00114 0.00184 48 4PX 0.00239 0.00838 -0.00455 -0.00269 0.00143 49 4PY -0.00090 -0.00319 0.00024 -0.00231 0.00968 50 4PZ -0.00027 0.00943 -0.00357 0.00429 0.00187 51 5PX -0.00762 -0.01572 0.02960 0.02357 0.00059 52 5PY -0.00745 0.01822 0.00543 0.00750 -0.04894 53 5PZ 0.01425 -0.03892 0.01351 -0.01249 -0.01315 54 6PX -0.00203 -0.00570 0.00373 0.01193 -0.00245 55 6PY 0.01610 0.00633 0.00562 0.00126 -0.01396 56 6PZ 0.01189 -0.02217 0.01064 -0.00305 0.00882 57 7D 0 -0.04424 0.20784 -0.05373 0.19051 0.11468 58 7D+1 -0.23499 0.40865 -0.29125 -0.14064 0.01290 59 7D-1 0.10860 0.00455 0.19554 -0.00579 0.39982 60 7D+2 0.46919 -0.09393 -0.12176 -0.18533 0.10781 61 7D-2 -0.17623 -0.22274 -0.29198 -0.11095 0.19958 62 8D 0 -0.01480 0.06776 -0.01859 0.06265 0.03833 63 8D+1 -0.07646 0.13325 -0.09492 -0.04617 0.00368 64 8D-1 0.03629 0.00122 0.06235 -0.00148 0.13081 65 8D+2 0.15351 -0.02962 -0.03954 -0.06047 0.03599 66 8D-2 -0.05605 -0.07292 -0.09497 -0.03580 0.06647 67 4 Cu 1S -0.00081 -0.00134 -0.00003 0.00065 0.00050 68 2S -0.00022 0.02765 -0.02185 0.01794 0.02869 69 3S -0.04089 -0.04763 -0.01606 0.03450 0.06101 70 4PX -0.00422 -0.00349 -0.00133 -0.00001 -0.00460 71 4PY 0.01041 -0.00490 0.00195 0.00989 -0.00800 72 4PZ 0.00816 0.00163 0.00445 -0.00118 -0.00306 73 5PX 0.02467 0.01475 0.00175 0.01053 0.01873 74 5PY -0.05136 -0.00957 -0.01240 -0.01840 0.04351 75 5PZ -0.03371 -0.00370 -0.01146 -0.00366 0.00977 76 6PX -0.00115 0.00892 -0.01252 -0.00380 -0.00743 77 6PY 0.01505 0.00190 -0.00153 -0.00757 -0.01259 78 6PZ 0.01706 0.00725 0.00395 0.00257 -0.00273 79 7D 0 -0.17036 -0.05976 -0.13460 0.03420 0.07603 80 7D+1 0.00890 0.10348 0.03588 0.09801 0.09398 81 7D-1 0.01670 0.07477 0.14135 -0.17705 -0.10648 82 7D+2 0.02160 -0.02959 0.01669 0.04608 0.18436 83 7D-2 -0.14713 -0.04964 -0.00761 -0.07947 0.04614 84 8D 0 -0.05298 -0.01825 -0.04127 0.01364 0.02623 85 8D+1 0.00276 0.03137 0.01116 0.03054 0.02980 86 8D-1 0.00648 0.02406 0.04316 -0.05609 -0.03317 87 8D+2 0.00492 -0.01104 0.00477 0.01502 0.05946 88 8D-2 -0.04463 -0.01316 -0.00274 -0.02573 0.01256 89 5 Cu 1S -0.00190 0.00004 -0.00006 0.00111 -0.00013 90 2S 0.02212 -0.00163 0.00117 -0.02076 0.00438 91 3S -0.06763 -0.00041 0.00018 -0.02865 0.00699 92 4PX 0.00261 -0.00048 0.00020 -0.00352 0.00091 93 4PY 0.00160 -0.00016 0.00001 -0.00017 -0.00004 94 4PZ -0.00230 -0.00038 0.00009 0.00263 -0.00025 95 5PX 0.01508 -0.00638 -0.00005 0.02135 -0.01024 96 5PY -0.00900 -0.00398 0.00011 0.01429 -0.00453 97 5PZ -0.00057 -0.01017 0.00038 -0.02351 -0.00504 98 6PX 0.00060 -0.00822 0.00134 0.00797 -0.00246 99 6PY -0.01724 -0.00490 0.00100 0.01296 -0.00081 100 6PZ 0.00941 -0.01303 0.00196 -0.01170 -0.00009 101 7D 0 -0.01970 0.01967 -0.08239 0.11466 0.14931 102 7D+1 -0.10142 -0.13961 -0.08489 -0.30340 -0.01646 103 7D-1 -0.08293 0.21624 0.17768 0.02791 -0.02711 104 7D+2 0.04495 -0.18525 -0.12527 0.29021 -0.11986 105 7D-2 0.04978 0.08076 0.11492 0.13238 -0.07854 106 8D 0 -0.00564 0.00652 -0.02646 0.03841 0.04917 107 8D+1 -0.03459 -0.04600 -0.02866 -0.09964 -0.00514 108 8D-1 -0.02758 0.07128 0.05927 0.00985 -0.00956 109 8D+2 0.01465 -0.06109 -0.04217 0.09658 -0.03923 110 8D-2 0.01747 0.02659 0.03785 0.04402 -0.02619 111 6 Cu 1S -0.00121 0.00143 0.00004 0.00055 -0.00079 112 2S -0.00763 -0.02914 0.02305 0.00919 -0.02997 113 3S -0.02798 0.05197 0.01712 0.01758 -0.06908 114 4PX -0.01404 0.00159 0.00481 -0.00314 -0.00292 115 4PY 0.00515 0.00296 0.00001 0.00898 0.00168 116 4PZ -0.00159 -0.00513 0.00125 -0.00708 -0.00776 117 5PX 0.06628 -0.01461 -0.01394 0.01664 0.01071 118 5PY -0.02095 0.01319 0.00515 -0.02186 -0.01939 119 5PZ -0.00003 0.00681 -0.00838 0.01291 0.03969 120 6PX -0.00725 0.00387 0.00845 -0.00127 -0.00136 121 6PY -0.00312 0.00560 -0.00097 -0.00476 0.00581 122 6PZ -0.00259 0.01021 -0.01039 0.00368 -0.01307 123 7D 0 -0.02885 -0.01787 -0.09539 -0.08042 -0.06389 124 7D+1 0.03409 -0.09272 -0.04030 -0.03813 0.06950 125 7D-1 0.13327 -0.05710 -0.02321 0.05661 -0.16781 126 7D+2 0.01627 0.04581 -0.03015 -0.14456 0.07290 127 7D-2 -0.20283 0.10486 0.16241 0.04852 -0.16251 128 8D 0 -0.00931 -0.00636 -0.02876 -0.02654 -0.01809 129 8D+1 0.01168 -0.03007 -0.01237 -0.01182 0.02189 130 8D-1 0.04125 -0.01519 -0.00731 0.01821 -0.05538 131 8D+2 0.00503 0.01330 -0.00887 -0.04480 0.02165 132 8D-2 -0.06233 0.03197 0.04992 0.01684 -0.05246 133 7 Cu 1S 0.00041 0.00002 -0.00005 0.00184 -0.00019 134 2S -0.00718 -0.00083 0.00028 -0.00128 -0.00308 135 3S -0.00936 0.00238 -0.00214 0.02236 -0.00416 136 4PX 0.00442 -0.00137 0.00056 0.00570 0.00286 137 4PY 0.00200 -0.00077 0.00012 0.00140 0.00189 138 4PZ -0.00627 -0.00136 0.00080 -0.00349 0.00526 139 5PX -0.01592 -0.00834 0.00140 -0.02190 -0.01865 140 5PY -0.02467 -0.00496 0.00191 -0.00307 -0.01284 141 5PZ 0.02449 -0.01585 0.00235 0.00962 -0.03329 142 6PX -0.00107 -0.00484 0.00022 -0.00019 0.00437 143 6PY -0.01396 -0.00258 0.00028 0.00679 0.00179 144 6PZ -0.00112 -0.00792 0.00090 -0.00112 0.00629 145 7D 0 0.08820 -0.23820 0.05958 -0.06472 -0.21173 146 7D+1 -0.18649 0.09560 -0.16220 -0.25708 -0.02453 147 7D-1 -0.10368 -0.01776 0.24675 -0.03380 0.22966 148 7D+2 0.08794 0.10075 -0.22323 0.09298 -0.09905 149 7D-2 0.21129 0.08774 0.07631 0.02452 0.19727 150 8D 0 0.02922 -0.07574 0.01977 -0.02064 -0.06745 151 8D+1 -0.05937 0.02975 -0.05125 -0.08342 -0.00761 152 8D-1 -0.03266 -0.00470 0.07767 -0.01145 0.07322 153 8D+2 0.02910 0.03118 -0.07068 0.03018 -0.03162 154 8D-2 0.06821 0.02825 0.02353 0.00829 0.06279 155 8 C 1S -0.00477 0.00028 0.00017 -0.01060 0.00077 156 2S 0.01007 -0.00054 -0.00034 0.01978 -0.00145 157 3S 0.00993 -0.00141 -0.00077 0.03718 -0.00242 158 4PX 0.00699 0.00060 0.00386 0.00164 -0.00456 159 4PY 0.01195 -0.00046 0.00158 0.03253 -0.00463 160 4PZ -0.00984 0.00148 0.00549 -0.01521 -0.00472 161 5PX -0.00528 -0.00740 -0.00388 0.00509 0.00572 162 5PY -0.00334 -0.00462 -0.00254 0.01232 0.00250 163 5PZ 0.00014 -0.01094 -0.00554 -0.00661 0.00838 164 9 O 1S 0.00047 -0.00004 -0.00001 0.00155 -0.00010 165 2S -0.00079 0.00015 0.00003 -0.00605 0.00042 166 3S -0.00341 0.00011 -0.00003 0.00021 -0.00008 167 4PX -0.05207 0.00043 0.00891 0.00164 0.01638 168 4PY -0.00177 0.00023 0.00656 -0.02610 0.01124 169 4PZ 0.00527 -0.00147 0.01449 0.01517 0.02271 170 5PX -0.02519 0.00287 0.00496 0.00018 0.00710 171 5PY -0.00010 0.00167 0.00360 -0.00839 0.00478 172 5PZ 0.00293 0.00325 0.00805 0.00587 0.01015 66 67 68 69 70 O O O O O EIGENVALUES -- -0.26387 -0.26300 -0.26232 -0.26077 -0.25834 1 1 Cu 1S -0.00144 0.00023 -0.00185 -0.00067 0.00041 2 2S 0.00295 -0.02861 0.02326 0.01365 -0.02302 3 3S -0.01257 -0.01119 -0.09453 -0.01125 0.01758 4 4PX -0.00194 -0.00244 -0.00004 -0.00530 0.00842 5 4PY 0.00156 -0.00337 -0.00040 0.00174 -0.00057 6 4PZ 0.00034 -0.00171 0.00290 0.00073 -0.00510 7 5PX 0.00775 0.00705 0.00498 0.02132 -0.04177 8 5PY -0.00668 0.00870 0.02797 -0.00728 -0.00077 9 5PZ 0.00369 0.00209 0.00336 0.00000 0.01837 10 6PX 0.00406 -0.00111 -0.01267 0.01939 -0.00771 11 6PY 0.01077 0.00878 0.00089 0.00969 -0.00529 12 6PZ -0.01393 -0.01201 0.00603 -0.00940 -0.00386 13 7D 0 0.01743 -0.08251 -0.20747 -0.02966 0.17875 14 7D+1 -0.05180 0.02289 0.08184 0.12962 -0.10162 15 7D-1 0.01092 0.07614 0.03246 -0.00423 0.02456 16 7D+2 0.14986 0.03276 0.02937 0.08223 -0.13465 17 7D-2 0.15544 0.03399 -0.02783 0.12706 -0.19092 18 8D 0 0.00539 -0.02645 -0.06829 -0.00948 0.05815 19 8D+1 -0.01562 0.00796 0.02783 0.04321 -0.03347 20 8D-1 0.00323 0.02459 0.00942 -0.00190 0.00722 21 8D+2 0.04983 0.01093 0.00997 0.02749 -0.04380 22 8D-2 0.05187 0.01195 -0.00734 0.04299 -0.06163 23 2 Cu 1S -0.00029 -0.00159 0.00004 0.00005 0.00014 24 2S -0.00896 -0.02564 0.00087 0.00181 -0.05202 25 3S 0.05008 -0.10187 0.00171 0.00269 -0.02495 26 4PX 0.00440 0.00200 -0.00203 -0.00302 0.00153 27 4PY 0.00000 -0.00159 -0.00138 -0.00160 -0.00041 28 4PZ -0.00325 -0.00085 -0.00289 -0.00385 -0.00083 29 5PX -0.01866 -0.02140 0.01224 0.00478 -0.02577 30 5PY -0.01217 0.02386 0.00807 0.00165 0.01111 31 5PZ 0.01745 0.00541 0.01760 0.00448 0.01224 32 6PX 0.02336 0.02063 0.04073 -0.02551 -0.01956 33 6PY -0.03528 -0.01741 0.02390 -0.01451 0.00540 34 6PZ -0.00340 -0.00681 0.05800 -0.03639 0.01209 35 7D 0 0.01963 -0.08143 0.09854 -0.04060 -0.10317 36 7D+1 -0.08077 0.09904 -0.15045 -0.05179 -0.27462 37 7D-1 -0.00401 0.06398 0.19216 0.10564 0.05156 38 7D+2 0.07099 -0.08390 -0.20346 -0.07744 0.16397 39 7D-2 0.04842 -0.17385 0.04149 0.07361 -0.17868 40 8D 0 0.00671 -0.02541 0.02995 -0.01286 -0.03286 41 8D+1 -0.02385 0.03034 -0.04600 -0.01638 -0.08695 42 8D-1 -0.00166 0.02212 0.05879 0.03337 0.01727 43 8D+2 0.02111 -0.02398 -0.06224 -0.02451 0.05259 44 8D-2 0.01630 -0.05569 0.01286 0.02335 -0.05745 45 3 Cu 1S -0.00148 0.00023 0.00188 0.00070 0.00046 46 2S 0.00177 -0.02895 -0.02298 -0.01222 -0.02376 47 3S -0.01564 -0.01154 0.09266 0.01174 0.01898 48 4PX -0.00157 0.00155 0.00226 0.00328 0.00822 49 4PY 0.00252 -0.00127 0.00191 -0.00284 -0.00087 50 4PZ 0.00081 0.00408 0.00056 -0.00329 -0.00551 51 5PX 0.00265 -0.00163 0.00988 -0.01102 -0.03374 52 5PY -0.01362 0.00515 -0.01924 0.01324 0.00502 53 5PZ -0.00555 -0.01055 0.01850 0.01363 0.03133 54 6PX 0.00910 0.00646 0.01033 -0.01370 0.00189 55 6PY 0.01279 0.01334 -0.00194 -0.00607 0.00035 56 6PZ -0.00452 -0.00112 -0.00867 0.01930 0.00975 57 7D 0 0.16163 0.09005 -0.10432 -0.18239 -0.30598 58 7D+1 -0.09794 0.01081 0.01785 -0.02524 0.07345 59 7D-1 0.04835 -0.00159 -0.03127 -0.05833 -0.02195 60 7D+2 0.11493 0.01826 0.10313 0.03621 0.08067 61 7D-2 0.10330 -0.08286 0.18125 -0.05798 0.01104 62 8D 0 0.05445 0.02995 -0.03580 -0.06103 -0.09953 63 8D+1 -0.03197 0.00374 0.00604 -0.00832 0.02327 64 8D-1 0.01646 -0.00044 -0.00999 -0.01924 -0.00761 65 8D+2 0.03695 0.00592 0.03495 0.01225 0.02605 66 8D-2 0.03449 -0.02620 0.05818 -0.02023 0.00411 67 4 Cu 1S 0.00050 -0.00041 -0.00162 0.00260 0.00057 68 2S -0.02300 0.02647 0.00214 0.03022 0.01537 69 3S -0.00037 -0.03212 -0.04719 0.09531 0.03876 70 4PX 0.00071 -0.00366 0.00344 -0.00783 -0.00284 71 4PY -0.00093 0.01056 -0.00573 0.00228 0.00928 72 4PZ 0.00059 0.00060 -0.00337 0.00405 -0.00011 73 5PX 0.00470 0.01790 -0.00176 0.03023 0.01975 74 5PY -0.00335 -0.01692 0.05033 -0.02662 -0.01182 75 5PZ -0.01221 0.00888 0.02763 -0.04158 -0.00831 76 6PX -0.00301 0.00299 0.01646 0.00085 0.00053 77 6PY 0.02128 0.00654 0.01921 0.01878 -0.00400 78 6PZ 0.01800 0.01672 0.01290 -0.00889 -0.00247 79 7D 0 -0.01655 0.13581 0.03577 -0.05035 0.01388 80 7D+1 0.00589 0.03651 -0.02809 0.20772 0.08110 81 7D-1 0.10075 -0.02787 -0.01258 -0.04369 -0.11452 82 7D+2 -0.13002 -0.01160 0.04975 -0.09888 0.01791 83 7D-2 -0.00903 -0.08950 -0.04384 0.06178 -0.06761 84 8D 0 -0.00578 0.04085 0.01210 -0.01656 0.00551 85 8D+1 0.00105 0.00987 -0.00816 0.06362 0.02438 86 8D-1 0.03012 -0.00941 -0.00530 -0.01254 -0.03642 87 8D+2 -0.03972 -0.00163 0.01662 -0.03118 0.00614 88 8D-2 -0.00085 -0.02908 -0.01351 0.02034 -0.02231 89 5 Cu 1S -0.00044 -0.00101 0.00001 -0.00002 0.00017 90 2S -0.03645 0.05767 -0.00029 -0.00030 0.01301 91 3S -0.05744 0.14181 0.00031 -0.00238 0.00779 92 4PX -0.00511 0.01197 0.00246 0.00347 -0.00008 93 4PY 0.00383 -0.00243 0.00164 0.00230 -0.00479 94 4PZ 0.00192 -0.00711 0.00356 0.00525 0.00222 95 5PX 0.02297 -0.05921 -0.00593 -0.02700 0.00602 96 5PY -0.01627 0.02433 -0.00417 -0.01769 0.03013 97 5PZ -0.01022 0.02944 -0.00810 -0.03978 -0.01752 98 6PX 0.00585 -0.03773 -0.01501 -0.01010 0.00811 99 6PY -0.02761 0.01006 -0.00994 -0.00675 0.01692 100 6PZ 0.00820 0.02152 -0.02103 -0.01594 -0.01361 101 7D 0 0.09897 0.26509 -0.29634 0.54668 0.20824 102 7D+1 0.22703 0.59267 -0.18202 -0.22117 -0.02693 103 7D-1 0.52621 0.03907 0.45268 0.07977 0.17782 104 7D+2 0.33609 -0.21433 -0.26803 -0.28609 0.32334 105 7D-2 -0.25655 0.35013 0.32246 -0.22724 0.19812 106 8D 0 0.03245 0.08789 -0.09763 0.18056 0.06884 107 8D+1 0.07484 0.19617 -0.05970 -0.07328 -0.00945 108 8D-1 0.17375 0.01242 0.14868 0.02672 0.05820 109 8D+2 0.11089 -0.07123 -0.08794 -0.09475 0.10679 110 8D-2 -0.08510 0.11646 0.10603 -0.07495 0.06593 111 6 Cu 1S 0.00035 -0.00044 0.00158 -0.00263 0.00057 112 2S -0.02587 0.02523 -0.00358 -0.03059 0.01402 113 3S -0.00807 -0.03224 0.04511 -0.09487 0.03847 114 4PX 0.00045 -0.00548 -0.00634 0.00770 -0.00448 115 4PY -0.00135 0.00898 0.00393 -0.00305 0.00827 116 4PZ -0.00130 -0.00248 -0.00104 -0.00404 -0.00219 117 5PX 0.01132 0.00414 0.04160 -0.05816 0.01937 118 5PY 0.00123 -0.02270 -0.02566 0.01153 -0.01196 119 5PZ 0.00518 -0.00813 0.03103 0.00210 -0.00891 120 6PX -0.02351 -0.01386 0.00922 0.00011 0.00372 121 6PY 0.00948 -0.00490 -0.00223 -0.01904 -0.00231 122 6PZ -0.01517 -0.00908 0.02592 0.00863 0.00344 123 7D 0 -0.03482 -0.12320 0.03879 -0.07985 -0.04691 124 7D+1 0.12300 0.03855 0.04639 -0.14984 -0.02385 125 7D-1 -0.09310 0.07329 -0.05134 0.00848 0.07658 126 7D+2 0.03548 0.00013 -0.02312 0.18396 -0.11864 127 7D-2 -0.08953 0.07606 -0.02179 -0.02001 0.03910 128 8D 0 -0.00908 -0.03847 0.01213 -0.02576 -0.01628 129 8D+1 0.03678 0.00916 0.01514 -0.04646 -0.00837 130 8D-1 -0.03032 0.02373 -0.01711 0.00395 0.02454 131 8D+2 0.01070 0.00008 -0.00656 0.05614 -0.03660 132 8D-2 -0.02686 0.02262 -0.00840 -0.00546 0.01284 133 7 Cu 1S 0.00051 0.00280 0.00002 -0.00005 -0.00097 134 2S 0.03477 -0.02078 0.00031 0.00005 -0.05494 135 3S 0.02697 0.05795 0.00207 -0.00067 -0.12500 136 4PX -0.00099 0.00422 -0.00706 -0.00495 -0.00272 137 4PY -0.00485 -0.00028 -0.00449 -0.00287 0.00181 138 4PZ 0.00322 -0.00293 -0.01040 -0.00735 0.00055 139 5PX -0.00805 -0.00188 0.03145 0.01901 0.00514 140 5PY 0.01707 -0.00559 0.01957 0.01123 -0.01007 141 5PZ -0.00479 0.00452 0.04585 0.02831 0.00282 142 6PX -0.00292 0.00880 -0.00040 0.01439 -0.00957 143 6PY 0.00180 -0.00645 -0.00039 0.00841 -0.00072 144 6PZ 0.00169 -0.00382 -0.00160 0.02138 0.00634 145 7D 0 -0.14700 -0.01240 0.16638 0.19589 0.15165 146 7D+1 -0.07606 -0.10866 -0.05113 -0.02461 0.32601 147 7D-1 -0.06575 -0.01396 -0.00916 -0.06007 0.15602 148 7D+2 -0.12274 0.06217 -0.05995 -0.02184 -0.00102 149 7D-2 -0.14361 -0.01341 -0.08340 -0.11088 0.09556 150 8D 0 -0.04728 -0.00494 0.05368 0.06428 0.04940 151 8D+1 -0.02415 -0.03626 -0.01685 -0.00862 0.10631 152 8D-1 -0.02070 -0.00448 -0.00238 -0.01884 0.04973 153 8D+2 -0.03936 0.02031 -0.01975 -0.00792 -0.00129 154 8D-2 -0.04664 -0.00574 -0.02670 -0.03606 0.03195 155 8 C 1S 0.00087 -0.01186 -0.00002 0.00031 -0.00962 156 2S 0.00159 0.02381 0.00013 -0.00064 0.01785 157 3S -0.00712 0.05091 0.00029 -0.00145 0.04075 158 4PX 0.00732 0.00879 -0.00234 0.00262 0.00440 159 4PY -0.00591 0.03458 -0.00137 0.00059 0.02783 160 4PZ -0.00331 -0.01986 -0.00361 0.00439 -0.01392 161 5PX -0.01177 -0.00396 0.01077 -0.00294 -0.00400 162 5PY -0.00353 0.00465 0.00628 -0.00198 0.01489 163 5PZ 0.01025 0.00058 0.01565 -0.00468 -0.00326 164 9 O 1S -0.00079 0.00188 0.00000 -0.00007 0.00130 165 2S 0.00214 -0.00562 0.00001 0.00018 -0.00502 166 3S 0.00217 -0.00668 -0.00009 0.00034 -0.00009 167 4PX -0.00959 -0.02572 0.01473 -0.02967 -0.00861 168 4PY 0.01011 -0.01867 0.00869 -0.01656 -0.01999 169 4PZ 0.00419 0.02443 0.02196 -0.04417 0.01244 170 5PX -0.00060 -0.01205 0.00687 -0.01594 -0.00253 171 5PY 0.00165 -0.00653 0.00401 -0.00892 -0.00750 172 5PZ 0.00038 0.01056 0.01027 -0.02353 0.00396 71 72 73 74 75 O O O V V EIGENVALUES -- -0.25072 -0.21449 -0.20484 -0.09380 -0.08840 1 1 Cu 1S -0.00035 0.00046 0.00058 0.00010 -0.00510 2 2S 0.11417 0.30413 -0.09252 -0.00482 -0.14308 3 3S 0.05542 0.09696 -0.02755 0.03552 -0.12513 4 4PX 0.00132 -0.00131 -0.02364 -0.00626 -0.01486 5 4PY 0.00476 0.01655 0.00014 -0.02855 0.02834 6 4PZ 0.00837 0.00207 0.00351 0.04020 -0.00702 7 5PX 0.00362 0.01672 0.06592 0.03326 0.04075 8 5PY -0.00803 -0.02324 -0.01323 0.09139 -0.14921 9 5PZ -0.02000 0.01528 -0.02010 -0.15231 0.00056 10 6PX -0.00606 0.00533 -0.01053 0.00218 -0.01480 11 6PY -0.00467 0.02365 -0.00370 0.01624 -0.01325 12 6PZ 0.00140 0.00277 -0.01524 -0.03742 -0.05905 13 7D 0 0.00113 0.05045 -0.02837 -0.09513 0.02158 14 7D+1 -0.08461 0.04978 0.08239 -0.00512 -0.00389 15 7D-1 -0.02238 0.02045 -0.04985 0.00016 0.02041 16 7D+2 -0.00065 0.02973 0.04097 -0.01685 0.03187 17 7D-2 0.12530 0.02631 0.09906 -0.00364 0.03366 18 8D 0 -0.00051 0.01541 -0.00910 -0.02732 0.00672 19 8D+1 -0.02604 0.01853 0.02584 -0.00240 -0.00116 20 8D-1 -0.00544 0.01066 -0.01664 0.00054 0.00450 21 8D+2 -0.00129 0.00764 0.01545 -0.00623 0.01071 22 8D-2 0.03918 0.01074 0.03164 -0.00028 0.00963 23 2 Cu 1S -0.00295 0.00002 0.00021 0.01292 -0.00086 24 2S 0.09681 -0.00011 0.13958 0.30046 -0.04019 25 3S -0.14779 0.00095 -0.03234 0.03889 0.01863 26 4PX 0.01864 -0.02802 -0.04461 0.00518 0.00156 27 4PY -0.01534 -0.01780 0.03058 -0.04950 0.00096 28 4PZ -0.00623 -0.04167 0.01689 0.01823 0.00747 29 5PX -0.04951 0.06805 0.11792 -0.00712 -0.02614 30 5PY 0.06231 0.04307 -0.06519 0.22655 -0.02112 31 5PZ 0.00724 0.10184 -0.05141 -0.09535 -0.04280 32 6PX 0.00643 -0.01388 0.03419 0.05964 -0.11215 33 6PY 0.03579 -0.00871 -0.00164 0.06731 -0.06421 34 6PZ -0.02107 -0.02064 -0.02295 -0.08111 -0.14078 35 7D 0 -0.14390 -0.16363 0.06087 0.00082 -0.00614 36 7D+1 -0.07960 0.05275 -0.05091 -0.01731 -0.05388 37 7D-1 -0.07396 -0.00628 -0.00658 -0.00454 0.05809 38 7D+2 -0.11920 0.06455 0.08171 0.00280 -0.05473 39 7D-2 -0.16766 0.07165 0.10389 0.00950 0.02802 40 8D 0 -0.04709 -0.05434 0.02024 0.00013 -0.00264 41 8D+1 -0.02540 0.01633 -0.01918 -0.00651 -0.01382 42 8D-1 -0.02469 -0.00012 -0.00348 -0.00397 0.01557 43 8D+2 -0.03987 0.01979 0.02781 -0.00009 -0.01390 44 8D-2 -0.05466 0.02464 0.03555 0.00464 0.00790 45 3 Cu 1S -0.00040 -0.00025 0.00063 0.00095 0.00918 46 2S 0.11462 -0.29957 -0.09581 0.01870 0.22409 47 3S 0.05460 -0.09388 -0.02910 0.05659 0.20990 48 4PX -0.00782 0.00809 -0.01301 -0.02490 0.02157 49 4PY -0.00050 -0.01264 0.00638 -0.04375 -0.02396 50 4PZ -0.00575 0.00809 0.01880 0.01222 0.01600 51 5PX 0.02014 -0.00316 0.04918 0.09985 -0.11914 52 5PY 0.00070 0.03283 -0.02220 0.15005 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-0.00835 -0.04004 -0.00015 58 7D+1 0.02507 0.05025 -0.02581 0.00804 0.01021 59 7D-1 0.00334 -0.05869 -0.03400 0.01391 0.01126 60 7D+2 0.03822 -0.00257 -0.00121 0.03026 -0.00445 61 7D-2 0.00435 -0.03267 0.01384 -0.01491 0.00941 62 8D 0 0.01776 -0.00898 -0.00159 -0.01320 0.00062 63 8D+1 0.00861 0.01489 -0.00777 0.00406 0.00384 64 8D-1 0.00030 -0.01741 -0.00949 0.00309 0.00181 65 8D+2 0.01110 -0.00089 -0.00199 0.00990 0.00002 66 8D-2 0.00141 -0.00983 0.00270 -0.00223 0.00084 67 4 Cu 1S 0.00101 -0.00572 0.00296 -0.00368 0.00311 68 2S -0.02298 -0.17219 0.08713 -0.01188 -0.04104 69 3S 0.07243 -0.03798 -0.04035 -0.14033 0.12322 70 4PX -0.02478 -0.01179 -0.03104 -0.04015 -0.01398 71 4PY 0.00238 0.04062 0.00939 -0.02620 0.05165 72 4PZ -0.03076 0.00216 0.03501 0.02998 -0.00858 73 5PX 0.09313 0.05152 0.13123 0.15361 0.06432 74 5PY 0.04946 -0.11017 -0.06985 0.08978 -0.14965 75 5PZ 0.10841 -0.03983 -0.11122 -0.10279 0.05854 76 6PX -0.00351 -0.05346 -0.04982 -0.03134 0.03360 77 6PY -0.07467 -0.01671 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2S 0.01989 0.03889 -0.03191 0.00163 -0.00015 157 3S 0.13664 0.12410 -0.12379 0.00681 0.00244 158 4PX 0.02289 0.08743 0.30382 -0.12003 0.11464 159 4PY -0.00254 0.01115 -0.15611 -0.06098 0.06537 160 4PZ -0.06478 -0.06842 -0.15229 -0.15910 0.16318 161 5PX 0.02693 0.03961 0.16046 -0.06128 0.07181 162 5PY 0.01734 0.02144 -0.08491 -0.03156 0.04226 163 5PZ -0.04880 -0.03860 -0.07896 -0.08112 0.10045 164 9 O 1S 0.00641 0.00532 -0.00489 0.00039 0.00042 165 2S -0.01854 -0.01528 0.01214 -0.00084 -0.00138 166 3S -0.02815 -0.02044 0.02901 -0.00286 -0.00121 167 4PX -0.02226 -0.08453 -0.25653 0.11002 -0.09506 168 4PY 0.00115 0.00036 0.12611 0.05584 -0.05526 169 4PZ 0.07647 0.06219 0.13117 0.14691 -0.13539 170 5PX -0.01695 -0.05577 -0.18101 0.08414 -0.07729 171 5PY 0.00524 -0.00079 0.08644 0.04332 -0.04431 172 5PZ 0.05246 0.04212 0.09393 0.11345 -0.11035 81 82 83 84 85 V V V V V EIGENVALUES -- -0.01671 -0.00846 -0.00516 0.01167 0.01529 1 1 Cu 1S -0.00002 -0.00747 -0.00102 -0.00286 -0.00229 2 2S 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-0.00398 0.00258 0.00340 0.00451 -0.00131 23 2 Cu 1S -0.00441 0.00671 0.00051 -0.00075 -0.00007 24 2S -0.06761 0.05448 0.00287 0.02645 -0.00064 25 3S -0.21006 0.35519 0.02619 0.35099 0.00502 26 4PX 0.06404 -0.00302 0.02321 0.00173 0.00240 27 4PY -0.02904 -0.06094 0.00818 0.00094 0.00111 28 4PZ -0.03264 0.02107 0.03533 -0.00170 0.00247 29 5PX -0.19098 0.01671 -0.08379 -0.09053 -0.00121 30 5PY 0.05912 0.24294 -0.02735 0.03854 0.00452 31 5PZ 0.10844 -0.09097 -0.13217 0.04652 0.00383 32 6PX -0.25058 0.03764 0.05253 0.12994 0.01377 33 6PY 0.01728 0.41142 0.07419 -0.17799 0.01072 34 6PZ 0.16354 -0.19142 0.05459 -0.01840 -0.00043 35 7D 0 -0.01372 -0.01534 -0.00573 0.01955 0.00535 36 7D+1 0.00544 -0.00494 -0.02649 -0.03028 -0.01317 37 7D-1 -0.01393 -0.01107 0.04355 0.00341 0.01902 38 7D+2 -0.02531 -0.00688 -0.03573 0.04176 -0.01522 39 7D-2 -0.01147 -0.01651 0.01830 0.02901 0.00516 40 8D 0 -0.00419 -0.00514 -0.00136 0.00582 0.00148 41 8D+1 0.00278 -0.00344 -0.00631 -0.00807 -0.00234 42 8D-1 -0.00229 -0.00762 0.00974 -0.00038 0.00337 43 8D+2 -0.00697 -0.00506 -0.00859 0.01044 -0.00267 44 8D-2 -0.00484 -0.00244 0.00426 0.00969 0.00074 45 3 Cu 1S 0.00003 -0.00732 -0.00029 -0.00284 0.00213 46 2S 0.07070 -0.09708 0.03466 -0.07359 0.04459 47 3S -0.02307 -0.12299 0.02443 -0.33601 0.28939 48 4PX -0.01950 -0.02306 -0.02647 -0.00794 -0.02554 49 4PY -0.00977 0.01489 -0.05443 -0.01616 0.02839 50 4PZ -0.01343 -0.01226 -0.01060 0.00339 0.03740 51 5PX 0.05992 0.15101 0.12371 0.02847 0.12454 52 5PY 0.03816 -0.09284 0.24891 0.08945 -0.12333 53 5PZ 0.01265 0.09925 0.05361 -0.01889 -0.16314 54 6PX 0.14477 0.23415 0.24719 -0.05441 0.39669 55 6PY -0.01406 -0.17259 0.50037 0.61004 -0.30590 56 6PZ 0.04490 0.08500 0.13451 0.01886 -0.37109 57 7D 0 -0.01194 0.01729 -0.00387 0.02983 -0.00314 58 7D+1 -0.04260 0.03385 0.01175 -0.00418 -0.01516 59 7D-1 -0.00953 -0.01771 0.01586 0.00304 0.00776 60 7D+2 0.02709 0.03142 -0.01166 0.01368 0.02046 61 7D-2 -0.01601 -0.03139 -0.00674 0.01899 -0.01491 62 8D 0 -0.00440 0.00411 -0.00022 0.00589 0.00380 63 8D+1 -0.00987 0.00938 0.00189 -0.00198 -0.00185 64 8D-1 -0.00385 -0.00459 0.00107 0.00141 0.00344 65 8D+2 0.00346 0.00726 -0.00516 0.00107 0.00300 66 8D-2 -0.00510 -0.00763 -0.00394 0.00178 -0.00080 67 4 Cu 1S 0.00005 0.00468 -0.00238 0.00271 -0.00110 68 2S -0.00935 0.03144 -0.02546 0.05230 -0.02969 69 3S -0.07721 0.17287 -0.59214 0.25546 -0.36395 70 4PX 0.01371 -0.02894 -0.02051 -0.01784 -0.01917 71 4PY -0.00865 0.00873 -0.03085 -0.00033 0.01131 72 4PZ -0.01739 -0.05412 -0.01992 -0.00117 0.01997 73 5PX -0.00794 0.13853 0.16240 0.03097 0.13313 74 5PY 0.01249 -0.06968 0.19842 0.04727 -0.03160 75 5PZ 0.05628 0.21585 0.15590 0.06544 -0.05721 76 6PX 0.03002 0.14745 0.14374 0.10353 0.18979 77 6PY -0.01704 -0.10884 -0.32716 0.18342 -0.04395 78 6PZ 0.01078 0.32306 0.12834 0.52540 0.03316 79 7D 0 0.04419 0.02492 -0.05395 -0.04015 0.00467 80 7D+1 -0.02204 0.00533 -0.03706 0.02629 0.02220 81 7D-1 0.01255 0.01043 -0.06849 0.04345 0.00952 82 7D+2 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0.00131 -0.03491 -0.01303 -0.02975 -0.01578 103 7D-1 -0.01841 0.01617 0.01448 -0.01977 0.02134 104 7D+2 -0.02220 0.03686 -0.01080 0.00642 -0.02046 105 7D-2 -0.00079 -0.02601 -0.00073 0.01220 0.00754 106 8D 0 -0.00192 -0.00272 0.00406 -0.00216 -0.00187 107 8D+1 0.00185 -0.01013 -0.00362 -0.00758 -0.00074 108 8D-1 -0.00361 0.00391 0.00294 -0.00095 0.00171 109 8D+2 -0.00577 0.01005 -0.00306 0.00303 -0.00085 110 8D-2 -0.00068 -0.00623 -0.00146 -0.00300 0.00145 111 6 Cu 1S 0.00010 0.00467 0.00330 0.00273 0.00135 112 2S -0.00863 0.02696 0.03170 0.05112 0.03498 113 3S -0.08722 0.09741 0.62189 0.24229 0.40839 114 4PX 0.02300 0.03153 -0.01327 -0.00884 0.02779 115 4PY -0.00211 0.04612 0.01460 0.00782 -0.00550 116 4PZ -0.00315 0.03657 -0.03217 0.01543 -0.00561 117 5PX -0.05444 -0.11628 0.11475 -0.04553 -0.11649 118 5PY -0.02001 -0.21892 -0.05433 -0.01480 0.04740 119 5PZ -0.01605 -0.16899 0.24614 -0.06632 0.07802 120 6PX 0.01380 -0.16774 -0.09842 -0.42740 -0.10570 121 6PY -0.03502 -0.35689 0.31051 -0.17660 0.10204 122 6PZ -0.02227 -0.13751 -0.04892 -0.31109 0.10963 123 7D 0 -0.01166 0.02256 0.00161 0.00165 -0.01881 124 7D+1 0.01475 -0.00323 0.04162 0.06613 -0.04747 125 7D-1 -0.02347 -0.00131 0.08267 -0.03856 0.04059 126 7D+2 0.03640 0.01475 0.06025 -0.01952 0.01238 127 7D-2 0.03362 0.02691 0.01180 -0.05902 -0.01698 128 8D 0 -0.00284 -0.00055 0.00449 0.00331 -0.00308 129 8D+1 0.00096 -0.00205 0.01280 0.01048 -0.01014 130 8D-1 -0.00605 0.00431 0.01747 -0.00683 0.00837 131 8D+2 0.01296 0.00165 0.01478 -0.00755 0.00044 132 8D-2 0.01103 0.00879 0.00397 -0.01092 -0.00471 133 7 Cu 1S -0.00729 0.00444 0.00038 -0.00353 -0.00017 134 2S 0.00452 0.05394 0.00560 -0.09697 -0.00135 135 3S -0.04377 0.32928 0.03712 -0.27299 0.01347 136 4PX -0.05522 0.01876 0.01125 0.00545 -0.02140 137 4PY -0.00560 -0.01353 0.00542 -0.01102 -0.01168 138 4PZ 0.03955 -0.01191 0.01379 0.00240 -0.03075 139 5PX 0.26943 -0.06013 -0.01707 -0.05321 0.12182 140 5PY -0.00078 -0.00032 -0.01059 0.02558 0.06716 141 5PZ -0.18383 0.05098 -0.01798 0.01982 0.17457 142 6PX 0.37310 -0.18511 0.02478 -0.21572 0.13971 143 6PY -0.08044 -0.00710 0.02317 0.03714 0.06899 144 6PZ -0.22191 0.12392 0.07275 0.13322 0.21366 145 7D 0 -0.00661 -0.00540 -0.04934 0.02037 -0.00730 146 7D+1 -0.00659 0.01699 0.00285 0.02429 0.03105 147 7D-1 0.01644 0.02482 0.02571 0.02535 -0.04358 148 7D+2 0.01178 -0.00051 -0.00030 0.01534 0.04145 149 7D-2 -0.02284 -0.03985 0.02888 0.01503 -0.01455 150 8D 0 -0.00172 -0.00523 -0.01237 0.00243 -0.00355 151 8D+1 -0.00110 0.00022 0.00071 0.00856 0.00862 152 8D-1 0.00430 0.00626 0.00572 0.00272 -0.01150 153 8D+2 0.00233 -0.00026 0.00051 -0.00307 0.01136 154 8D-2 -0.00609 -0.01582 0.00630 0.00184 -0.00302 155 8 C 1S -0.00003 0.00879 0.00137 0.02015 0.00133 156 2S -0.00477 -0.04034 -0.00503 -0.05543 -0.00350 157 3S 0.01848 0.00160 -0.00144 -0.09774 -0.00627 158 4PX -0.12744 0.13967 -0.16006 -0.32647 -0.05312 159 4PY 0.04602 -0.08216 -0.11251 0.07478 -0.02514 160 4PZ 0.06921 -0.02941 -0.25816 0.19763 -0.05739 161 5PX -0.07977 0.08626 -0.05370 -0.25800 -0.01701 162 5PY 0.04019 -0.01200 -0.03866 0.08041 -0.00382 163 5PZ 0.03745 -0.04411 -0.09760 0.14580 -0.01042 164 9 O 1S 0.00230 0.01450 0.00124 0.00496 0.00008 165 2S -0.00686 -0.04081 -0.00344 -0.01341 -0.00021 166 3S -0.00929 -0.06946 -0.00624 -0.02652 -0.00039 167 4PX 0.06423 -0.09683 0.09912 0.18804 0.02815 168 4PY -0.02685 0.02004 0.06682 -0.05278 0.01252 169 4PZ -0.03297 0.04044 0.16372 -0.10887 0.02930 170 5PX 0.05994 -0.07464 0.07805 0.16854 0.02184 171 5PY -0.02450 0.02266 0.05282 -0.05103 0.00895 172 5PZ -0.03085 0.02822 0.12884 -0.09598 0.02181 86 87 88 89 90 V V V V V EIGENVALUES -- 0.02097 0.02972 0.03104 0.03606 0.03955 1 1 Cu 1S -0.00139 0.00149 -0.00121 0.00088 -0.00164 2 2S -0.10236 -0.00942 -0.06201 0.01235 -0.08382 3 3S -0.66229 -0.01097 -0.54605 -0.02355 -1.02351 4 4PX -0.00844 -0.00134 0.01680 0.02205 0.02453 5 4PY 0.00717 -0.00881 0.01771 0.01230 -0.00452 6 4PZ 0.00804 0.00343 0.00386 -0.01952 -0.00030 7 5PX 0.07060 0.00173 -0.10224 -0.11578 -0.04533 8 5PY 0.01968 0.03829 -0.05896 -0.06095 0.06848 9 5PZ -0.03946 0.03211 0.02951 0.09128 0.04650 10 6PX 0.37726 0.10125 -0.23443 -1.12209 0.41814 11 6PY 0.83851 0.17315 0.16042 0.20766 0.11441 12 6PZ -0.06841 0.60903 0.60594 0.11757 0.73992 13 7D 0 0.03562 -0.05421 -0.02935 -0.00880 -0.00358 14 7D+1 -0.00811 0.00925 -0.01322 0.01096 -0.03522 15 7D-1 -0.01595 -0.02454 -0.02369 0.01842 -0.00738 16 7D+2 0.02358 0.00954 0.01855 0.04801 -0.03041 17 7D-2 -0.03207 -0.04044 0.03014 0.00634 -0.01316 18 8D 0 0.00959 -0.01222 -0.00563 0.00182 0.00125 19 8D+1 -0.00437 0.00057 -0.00274 0.00032 -0.01130 20 8D-1 -0.00757 -0.00686 -0.00752 0.00271 -0.00355 21 8D+2 0.00815 0.00126 0.00598 0.00786 -0.00707 22 8D-2 -0.00639 -0.00717 0.00459 0.00091 -0.00708 23 2 Cu 1S -0.00341 0.00379 -0.00027 0.00335 -0.00015 24 2S -0.08896 0.17578 0.12232 -0.06445 0.00565 25 3S -0.57040 2.33560 1.87065 -1.11869 -0.16239 26 4PX 0.01547 0.01159 0.01366 -0.00127 -0.00426 27 4PY 0.01720 -0.01112 0.01157 -0.00753 -0.00021 28 4PZ -0.01774 -0.00333 -0.01442 0.00436 0.00316 29 5PX -0.01011 -0.11788 -0.07882 0.00050 0.05421 30 5PY 0.03255 -0.04469 -0.11111 0.11415 0.00034 31 5PZ -0.00858 0.09904 0.10198 -0.05121 -0.03729 32 6PX 0.34351 -0.31096 -0.19357 0.62945 -0.61846 33 6PY 0.52457 0.46710 -0.14260 0.75067 0.35532 34 6PZ -0.45288 0.02612 0.20250 -0.75430 0.24064 35 7D 0 -0.00472 -0.00059 0.00473 0.01295 0.02526 36 7D+1 0.00718 0.00738 0.02870 0.03665 0.05589 37 7D-1 0.04591 0.02173 0.00833 0.02747 -0.00811 38 7D+2 0.03075 0.01226 -0.01154 0.00480 -0.02817 39 7D-2 -0.03990 -0.01623 0.00027 -0.00029 0.04087 40 8D 0 0.00001 -0.00008 -0.00130 0.00320 0.00723 41 8D+1 0.00540 0.00026 0.00326 0.00844 0.01936 42 8D-1 0.01470 0.00204 0.00201 0.00478 -0.00272 43 8D+2 0.00845 0.00142 -0.00193 0.00003 -0.01100 44 8D-2 -0.01045 -0.00155 -0.00351 0.00133 0.01180 45 3 Cu 1S -0.00146 0.00140 -0.00122 0.00076 -0.00160 46 2S -0.10412 -0.00981 -0.06130 0.00739 -0.08635 47 3S -0.67074 -0.01817 -0.52669 -0.08258 -1.04426 48 4PX -0.01210 -0.00026 -0.00176 0.02071 0.01243 49 4PY 0.00422 -0.00849 0.00588 0.01100 -0.01141 50 4PZ 0.00032 0.00427 -0.02360 -0.02081 -0.01763 51 5PX 0.05285 -0.04003 -0.04843 -0.10160 -0.08153 52 5PY 0.01191 0.01462 -0.02496 -0.04855 0.04338 53 5PZ -0.05576 -0.02558 0.10752 0.10634 -0.01108 54 6PX -0.07677 -0.51558 -0.65170 -0.65597 -0.52235 55 6PY 0.55596 -0.20074 -0.10501 0.53361 -0.42862 56 6PZ -0.71824 -0.30258 -0.02785 0.79030 -0.55700 57 7D 0 -0.03584 -0.00504 0.03210 0.03329 -0.03119 58 7D+1 -0.01572 -0.03158 -0.03728 -0.01233 -0.01058 59 7D-1 0.03275 0.01710 -0.01573 0.03676 -0.03353 60 7D+2 0.00864 -0.04435 -0.01078 0.01862 0.00173 61 7D-2 0.02151 -0.04486 0.00483 -0.00538 -0.01040 62 8D 0 -0.00895 -0.00088 0.00560 0.00326 -0.01265 63 8D+1 -0.00813 -0.00810 -0.01014 -0.00220 -0.00486 64 8D-1 0.00775 0.00143 -0.00118 0.00595 -0.00719 65 8D+2 0.00219 -0.01009 -0.00346 0.00480 0.00112 66 8D-2 0.00828 -0.00885 0.00203 0.00154 -0.00212 67 4 Cu 1S 0.00094 -0.00452 0.00061 0.00212 -0.00008 68 2S 0.08140 -0.09777 0.04666 0.05714 -0.06278 69 3S 1.14707 -0.86686 0.94912 0.24862 -0.71730 70 4PX 0.01459 0.02222 0.00589 0.01114 -0.00339 71 4PY -0.00864 0.00565 -0.00955 -0.00475 0.01360 72 4PZ 0.02312 0.01995 -0.00158 -0.01895 -0.00529 73 5PX -0.05178 -0.08150 -0.01953 -0.05293 0.06414 74 5PY 0.11204 -0.07030 0.04477 0.07701 -0.00929 75 5PZ -0.15876 -0.00845 0.01882 0.07940 0.09758 76 6PX 0.08168 -0.04480 0.25901 -0.19210 0.34334 77 6PY 0.20737 -0.18974 -0.26005 0.25710 -0.40126 78 6PZ 0.19185 0.00223 0.29113 0.27407 0.27025 79 7D 0 -0.00752 -0.00983 -0.02029 -0.02169 -0.00659 80 7D+1 -0.02859 0.00492 -0.03787 0.01369 0.00281 81 7D-1 -0.00688 0.00820 0.02981 -0.02050 0.01567 82 7D+2 -0.03595 0.01060 0.01996 -0.00174 -0.02282 83 7D-2 0.03701 0.03651 -0.00715 0.04596 0.00948 84 8D 0 -0.00196 -0.00087 -0.00502 -0.00014 0.00212 85 8D+1 -0.00490 -0.00171 -0.00847 0.00282 0.00213 86 8D-1 -0.00252 0.00531 0.00989 -0.00759 0.00095 87 8D+2 -0.01373 0.00355 0.00286 -0.00394 -0.00352 88 8D-2 0.00923 0.00483 -0.00123 0.00750 -0.00156 89 5 Cu 1S -0.00085 0.00050 -0.00174 0.00315 -0.00057 90 2S -0.07712 0.01782 -0.10575 0.07577 0.09173 91 3S -0.21966 0.35059 -0.81192 1.07197 1.08671 92 4PX 0.01244 -0.00108 -0.00145 -0.01697 0.00003 93 4PY 0.01881 0.01900 -0.02563 0.00260 -0.01562 94 4PZ -0.01479 -0.00712 0.01152 0.00998 0.00710 95 5PX -0.04760 -0.01192 0.06411 0.01798 -0.07290 96 5PY -0.06837 -0.15826 0.08134 0.03326 0.08783 97 5PZ 0.05142 0.07325 -0.07685 -0.02366 0.01223 98 6PX 0.33162 0.08626 0.88167 -0.34814 -0.58510 99 6PY -0.32418 -0.52060 0.28565 -0.01201 0.88839 100 6PZ -0.12076 0.14302 -0.71997 0.26218 0.03076 101 7D 0 -0.00616 0.03199 0.00600 -0.00013 -0.00766 102 7D+1 0.02246 0.01418 0.02490 0.01544 -0.01362 103 7D-1 -0.00733 0.01096 -0.00953 0.01869 0.00905 104 7D+2 -0.02603 0.02473 -0.02232 0.00341 0.01077 105 7D-2 -0.00402 0.04250 0.01380 -0.01398 -0.01850 106 8D 0 -0.00223 0.00682 0.00461 -0.00362 -0.00108 107 8D+1 0.00813 0.00154 0.00635 -0.00226 -0.00849 108 8D-1 -0.00236 0.00011 -0.00412 0.00296 0.00259 109 8D+2 -0.00956 0.00450 -0.00459 0.00131 0.00722 110 8D-2 -0.00185 0.01073 0.00953 -0.00741 -0.00362 111 6 Cu 1S 0.00054 -0.00454 0.00070 0.00235 -0.00002 112 2S 0.07802 -0.09945 0.04795 0.05972 -0.05910 113 3S 1.08746 -0.90764 0.96223 0.24114 -0.67382 114 4PX -0.01051 -0.00847 0.00669 0.02300 -0.00212 115 4PY -0.02506 -0.01429 -0.00814 0.00188 0.01428 116 4PZ -0.01203 -0.02570 0.00058 -0.00229 -0.00267 117 5PX 0.07085 -0.00852 -0.03690 -0.12233 -0.04452 118 5PY 0.19132 -0.01999 0.02857 0.03934 -0.07992 119 5PZ 0.00892 0.10126 -0.01063 -0.01938 -0.06890 120 6PX -0.18764 0.02414 -0.03103 -0.42657 0.06933 121 6PY 0.02556 -0.13582 -0.44968 0.11655 -0.55633 122 6PZ -0.22241 0.13032 -0.14475 -0.06699 -0.12729 123 7D 0 0.00831 0.03856 0.00495 0.04323 0.00540 124 7D+1 0.00147 0.00193 -0.02656 -0.00450 0.02078 125 7D-1 -0.06170 -0.00967 -0.00188 -0.02384 -0.01841 126 7D+2 0.00051 0.00591 0.03855 -0.02409 0.00199 127 7D-2 0.00853 0.00692 -0.03285 0.01419 -0.00950 128 8D 0 0.00058 0.00568 0.00170 0.00344 -0.00235 129 8D+1 0.00352 -0.00024 -0.00353 0.00045 0.00443 130 8D-1 -0.01736 -0.00044 -0.00152 -0.00587 -0.00058 131 8D+2 -0.00287 0.00572 0.01025 -0.00689 -0.00073 132 8D-2 0.00206 -0.00071 -0.00933 0.00629 0.00052 133 7 Cu 1S 0.00296 -0.00088 -0.00467 -0.00258 -0.00065 134 2S 0.09855 -0.00919 -0.08729 -0.05155 0.18353 135 3S 1.43515 -0.03832 -0.54075 -0.65434 2.55471 136 4PX -0.01145 -0.02076 -0.03168 -0.02326 0.00231 137 4PY 0.03902 0.03476 -0.02155 0.02174 -0.02514 138 4PZ -0.00770 0.00001 0.03037 0.00705 0.00838 139 5PX 0.10991 0.06561 0.10765 0.14433 0.13426 140 5PY -0.14220 -0.22158 0.13283 -0.09378 0.11072 141 5PZ -0.02052 0.04449 -0.12669 -0.06342 -0.13606 142 6PX -0.16163 -0.03479 -0.33125 1.25365 1.08687 143 6PY -0.37281 -0.88415 0.75579 -0.75185 0.03736 144 6PZ 0.25464 0.38360 -0.09009 -0.55254 -0.72000 145 7D 0 0.02355 -0.01238 0.00853 -0.01616 0.00410 146 7D+1 0.02780 0.03615 0.00581 -0.05686 -0.01001 147 7D-1 0.00505 0.01773 -0.01864 -0.01153 0.01057 148 7D+2 -0.00008 -0.02314 -0.01351 0.02124 0.01984 149 7D-2 0.03127 -0.03321 0.02572 -0.01442 -0.00103 150 8D 0 0.00905 -0.00080 0.00142 -0.00195 0.00298 151 8D+1 0.00376 0.01231 0.00503 -0.01299 -0.00095 152 8D-1 0.00273 0.00497 -0.00430 -0.00223 0.00759 153 8D+2 0.00599 -0.00616 -0.00636 0.00647 0.00934 154 8D-2 0.01188 -0.00528 0.00494 -0.00099 -0.00085 155 8 C 1S 0.02440 0.00426 -0.00679 0.01941 -0.00635 156 2S -0.04815 -0.02581 0.01942 -0.04652 -0.00724 157 3S -0.16610 -0.01192 0.04629 -0.13747 0.13467 158 4PX 0.06645 0.08614 0.01246 0.10327 -0.03997 159 4PY -0.06116 -0.05676 0.01153 -0.07932 0.01475 160 4PZ -0.01192 -0.03262 -0.01583 -0.03210 0.02083 161 5PX 0.06209 0.08470 0.00509 0.12505 -0.01248 162 5PY -0.08561 -0.00159 0.00948 -0.04802 0.09072 163 5PZ -0.00428 -0.05826 -0.00848 -0.06381 -0.02798 164 9 O 1S -0.00951 0.01018 -0.00077 -0.00042 0.00351 165 2S 0.02944 -0.02938 0.00221 0.00017 -0.01352 166 3S 0.03374 -0.03948 0.00657 0.00849 0.00141 167 4PX -0.03930 -0.04161 -0.01010 -0.04049 0.01152 168 4PY 0.04795 0.03392 0.00602 0.03180 -0.00685 169 4PZ 0.00190 0.01234 0.00609 0.01308 -0.00577 170 5PX -0.03876 -0.04088 -0.00765 -0.04894 0.01003 171 5PY 0.02850 0.03803 -0.00082 0.03414 -0.00912 172 5PZ 0.01015 0.01123 0.00703 0.01793 -0.00360 91 92 93 94 95 V V V V V EIGENVALUES -- 0.04353 0.04462 0.04843 0.05536 0.05666 1 1 Cu 1S 0.00098 -0.00137 -0.00174 -0.00021 0.00022 2 2S 0.12912 -0.03587 -0.05589 -0.03143 0.03702 3 3S 2.07642 -0.70596 -0.62362 -0.38035 0.85001 4 4PX 0.00334 0.02125 -0.00256 0.00343 0.00684 5 4PY -0.03611 0.01571 0.00141 0.00952 -0.01411 6 4PZ -0.01248 0.01815 0.03746 -0.01691 -0.02394 7 5PX -0.05356 -0.09936 0.03248 -0.01166 -0.01703 8 5PY 0.05499 -0.08007 0.00928 -0.03136 0.03226 9 5PZ -0.01328 -0.06564 -0.19898 0.08808 0.12113 10 6PX 0.04590 1.47851 -1.02229 -0.25275 -0.76194 11 6PY -0.33675 0.04287 0.60947 -0.95459 0.69844 12 6PZ -1.20907 -0.93857 -0.15757 1.18477 -0.55123 13 7D 0 0.00290 0.01036 0.00090 -0.02377 0.02333 14 7D+1 -0.01841 0.00295 0.01052 0.00875 0.02913 15 7D-1 0.02071 0.02382 0.01010 0.00744 -0.02285 16 7D+2 -0.01232 -0.01801 0.02474 -0.01474 -0.00184 17 7D-2 0.00160 -0.04284 0.01752 0.00577 0.00210 18 8D 0 -0.00246 0.00069 -0.00025 -0.00011 0.00541 19 8D+1 0.00020 -0.00191 0.00038 0.00074 0.00408 20 8D-1 0.01175 0.00172 -0.00133 0.00127 -0.00069 21 8D+2 -0.00825 -0.00449 0.00261 -0.00145 -0.00467 22 8D-2 0.00237 -0.00680 0.00260 0.00022 -0.00074 23 2 Cu 1S -0.00001 0.00011 0.00007 0.00439 0.00248 24 2S 0.00115 -0.00079 -0.00127 0.02891 0.02677 25 3S 0.02554 -0.01522 -0.02172 -0.16903 0.41500 26 4PX 0.01790 -0.00358 -0.01624 -0.01180 -0.04714 27 4PY 0.01132 -0.00215 -0.01074 -0.02358 0.04184 28 4PZ 0.02600 -0.00559 -0.02376 0.01908 0.01425 29 5PX -0.11826 0.06632 0.09390 0.10915 0.33767 30 5PY -0.07499 0.04147 0.06445 0.19918 -0.32709 31 5PZ -0.16882 0.09730 0.13823 -0.16649 -0.09155 32 6PX -1.15588 -0.57461 0.88947 0.74422 3.04606 33 6PY -0.74190 -0.33109 0.59768 1.85147 -2.13207 34 6PZ -1.70264 -0.89456 1.29180 -1.33346 -1.14549 35 7D 0 0.00613 0.00962 -0.00280 0.00120 -0.00342 36 7D+1 0.02069 0.01679 0.01177 0.00558 0.01052 37 7D-1 -0.03748 -0.03132 -0.01675 0.03189 0.00722 38 7D+2 0.02912 0.02394 0.01596 0.02263 -0.00500 39 7D-2 -0.01905 -0.01906 -0.00613 -0.02101 -0.01120 40 8D 0 0.00338 0.00240 0.00019 0.00028 -0.00233 41 8D+1 0.00647 0.00489 0.00185 0.00276 0.00430 42 8D-1 -0.01255 -0.00912 -0.00302 0.00878 -0.00015 43 8D+2 0.00931 0.00701 0.00258 0.00535 -0.00534 44 8D-2 -0.00699 -0.00520 -0.00135 -0.00576 -0.00380 45 3 Cu 1S -0.00090 0.00147 0.00168 -0.00016 0.00020 46 2S -0.12835 0.03848 0.05559 -0.03474 0.03756 47 3S -2.04042 0.75064 0.62404 -0.45289 0.84917 48 4PX -0.02498 0.01154 0.03306 0.01051 0.02805 49 4PY 0.02289 0.00531 0.01816 0.01477 -0.00107 50 4PZ -0.01784 0.02929 0.00633 -0.00541 0.00642 51 5PX 0.03577 -0.03741 -0.17630 -0.06034 -0.12102 52 5PY -0.06735 -0.01156 -0.10304 -0.06321 -0.03094 53 5PZ -0.01978 -0.13081 -0.00685 0.01042 -0.02705 54 6PX -1.11864 -1.41369 0.49461 -0.76530 -0.10538 55 6PY -0.30646 -0.00427 -0.93630 -1.28288 1.08215 56 6PZ -0.40131 1.06075 -0.52065 0.41630 0.37734 57 7D 0 0.00662 0.03749 -0.02512 0.01304 -0.00474 58 7D+1 -0.00779 -0.02415 0.00106 0.01003 0.01465 59 7D-1 0.01765 -0.01261 -0.01487 -0.01218 0.01473 60 7D+2 -0.02219 -0.00875 -0.00996 -0.01218 -0.02317 61 7D-2 0.01033 0.02510 -0.00869 -0.02003 0.03066 62 8D 0 -0.00195 0.00741 -0.00253 0.00007 -0.00346 63 8D+1 -0.00987 -0.00182 0.00187 0.00166 0.00633 64 8D-1 0.00653 0.00052 -0.00063 -0.00068 0.00017 65 8D+2 -0.00520 -0.00037 0.00028 -0.00018 -0.00206 66 8D-2 0.00716 0.00415 -0.00201 -0.00066 0.00381 67 4 Cu 1S 0.00117 -0.00014 0.00358 0.00018 0.00002 68 2S -0.09080 -0.07525 0.03319 0.01395 -0.01190 69 3S -1.30704 -1.35361 -0.32518 0.61036 -0.56511 70 4PX -0.00565 0.03629 -0.01178 -0.00299 -0.00306 71 4PY 0.02552 -0.00182 -0.00997 0.00286 0.00293 72 4PZ -0.01069 -0.01513 -0.00646 -0.00006 0.01987 73 5PX 0.08039 -0.11191 0.12488 -0.02790 0.09419 74 5PY -0.20098 0.05556 0.11876 -0.02368 -0.05713 75 5PZ 0.10160 0.20086 0.10729 -0.07621 -0.09423 76 6PX 0.86305 -1.22331 0.79048 0.06763 -0.19873 77 6PY 0.09963 -0.12707 -0.25721 0.59258 -0.11327 78 6PZ 0.78931 0.75043 1.35031 -1.14375 0.70734 79 7D 0 -0.00558 -0.01156 -0.02821 0.01198 -0.01954 80 7D+1 -0.03052 0.00931 -0.02100 0.00190 0.00620 81 7D-1 -0.00774 0.00608 0.02285 -0.02717 0.02043 82 7D+2 -0.00051 0.00856 -0.01348 -0.01424 -0.00670 83 7D-2 0.00711 0.00624 0.01861 -0.00835 0.00574 84 8D 0 -0.00121 -0.00357 -0.00407 -0.00051 -0.00283 85 8D+1 -0.00727 -0.00407 -0.00557 0.00166 -0.00029 86 8D-1 -0.00311 0.00029 0.00349 -0.00267 0.00189 87 8D+2 0.00599 0.00725 -0.00166 -0.00618 -0.00049 88 8D-2 0.00146 -0.00115 -0.00049 0.00215 -0.00163 89 5 Cu 1S -0.00001 0.00004 0.00001 0.00066 0.00132 90 2S -0.00051 -0.00100 0.00143 -0.03907 -0.09180 91 3S -0.00618 -0.00245 0.04167 -0.91250 -2.11360 92 4PX 0.00751 0.01699 0.00742 0.00798 0.04490 93 4PY 0.00431 0.01076 0.00540 0.02147 -0.04252 94 4PZ 0.01103 0.02381 0.01185 -0.01501 -0.01299 95 5PX -0.00701 -0.06420 -0.01991 0.01474 -0.16067 96 5PY -0.00366 -0.04034 -0.01349 -0.09935 0.15827 97 5PZ -0.01198 -0.08718 -0.02973 0.03368 0.04386 98 6PX 0.15045 0.73492 -0.74986 -0.24921 -0.07615 99 6PY 0.08186 0.43885 -0.45550 -1.24791 -1.28570 100 6PZ 0.21294 1.06826 -1.07377 0.70422 0.57358 101 7D 0 0.00361 0.05576 -0.02698 0.01102 0.01830 102 7D+1 -0.02017 -0.01433 0.01624 -0.01908 -0.00070 103 7D-1 0.03139 -0.00222 -0.01326 0.00633 0.01299 104 7D+2 -0.02798 -0.01862 0.02154 0.02735 0.02685 105 7D-2 0.01235 -0.02639 0.00631 0.01401 0.01950 106 8D 0 0.00401 0.01545 -0.00107 0.00074 0.00714 107 8D+1 -0.00555 -0.00464 0.00190 0.00034 0.00386 108 8D-1 0.00724 0.00044 -0.00278 0.00181 0.00015 109 8D+2 -0.00762 -0.00622 0.00279 0.00178 0.00313 110 8D-2 0.00141 -0.00696 -0.00096 0.00023 0.01095 111 6 Cu 1S -0.00128 -0.00005 -0.00356 -0.00002 0.00003 112 2S 0.09159 0.07427 -0.03161 0.01344 -0.01268 113 3S 1.31197 1.35274 0.33240 0.57840 -0.56911 114 4PX 0.00262 -0.02974 -0.00276 -0.00195 -0.01860 115 4PY -0.02778 0.00580 0.00040 0.00245 -0.00672 116 4PZ 0.00616 0.02578 -0.01628 0.00109 -0.00345 117 5PX -0.02010 0.24149 0.07151 0.05444 0.13661 118 5PY 0.23769 0.02407 0.00927 0.03568 -0.03158 119 5PZ -0.01391 -0.01886 0.18704 0.04330 -0.02721 120 6PX 0.30328 1.12998 0.69212 0.76791 -0.60719 121 6PY 0.62373 0.06923 1.18249 1.00249 -0.36899 122 6PZ 0.94270 -0.92859 0.82341 -0.07864 0.07174 123 7D 0 0.00358 -0.01626 -0.01892 -0.02089 0.01590 124 7D+1 0.02350 -0.00185 -0.00020 -0.00218 0.01205 125 7D-1 0.02112 -0.00657 0.03129 -0.00481 -0.00598 126 7D+2 -0.00905 0.00170 -0.01655 -0.01942 0.00192 127 7D-2 -0.00150 0.00780 0.02793 0.01651 -0.02069 128 8D 0 -0.00082 -0.00218 0.00006 -0.00063 0.00018 129 8D+1 0.00937 0.00717 0.00175 0.00285 0.00004 130 8D-1 0.00082 -0.00294 0.00421 -0.00460 -0.00027 131 8D+2 -0.00309 -0.00306 -0.00369 -0.00413 -0.00009 132 8D-2 -0.00158 0.00281 0.00590 0.00118 -0.00363 133 7 Cu 1S 0.00000 -0.00003 -0.00001 -0.00188 -0.00181 134 2S -0.00237 -0.00124 -0.00141 0.01104 0.04138 135 3S -0.05210 -0.01816 -0.03542 0.39455 1.39976 136 4PX 0.00529 -0.02299 0.00194 0.01412 0.02244 137 4PY 0.00408 -0.01397 0.00166 -0.00187 0.00742 138 4PZ 0.00822 -0.03380 0.00312 -0.00781 -0.01781 139 5PX -0.08630 0.14506 0.01693 -0.06107 -0.03570 140 5PY -0.05396 0.09074 0.00926 0.04251 -0.09059 141 5PZ -0.12134 0.21595 0.02544 0.01560 0.05797 142 6PX -0.02570 1.02259 -0.47198 0.24263 0.89270 143 6PY 0.00184 0.61450 -0.31320 0.51811 0.15498 144 6PZ 0.00730 1.55420 -0.73650 -0.40879 -0.70005 145 7D 0 0.01648 -0.01371 0.01966 -0.00186 -0.00100 146 7D+1 0.01741 -0.00487 -0.00498 -0.01128 -0.03142 147 7D-1 -0.03542 0.01338 -0.00338 -0.01314 -0.02364 148 7D+2 0.02337 -0.00773 -0.00438 -0.00321 0.00290 149 7D-2 -0.02196 0.01186 -0.01075 0.00709 0.01675 150 8D 0 0.00708 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170 5PX -0.01911 -0.03277 0.00857 0.02373 0.00927 171 5PY -0.01147 -0.01819 0.00545 -0.04539 0.03611 172 5PZ -0.02910 -0.04603 0.01401 0.00301 -0.02189 96 97 98 99 100 V V V V V EIGENVALUES -- 0.05906 0.06659 0.07062 0.07371 0.07855 1 1 Cu 1S 0.00012 0.00092 0.00222 -0.00146 0.00208 2 2S 0.01603 0.06390 0.03035 -0.02217 0.01509 3 3S 0.05914 1.11476 0.39149 -0.16341 0.00543 4 4PX -0.02264 0.01439 -0.00318 -0.02802 -0.00821 5 4PY -0.03190 -0.02075 0.02913 -0.00706 0.01054 6 4PZ 0.01329 0.00308 0.01544 -0.05534 -0.01596 7 5PX 0.13678 -0.09072 0.01569 0.15748 0.04769 8 5PY 0.15884 0.11679 -0.14478 -0.01255 -0.09801 9 5PZ -0.10646 -0.07435 -0.07631 0.33579 0.10181 10 6PX -1.19820 0.15610 0.52196 -0.97953 1.55518 11 6PY -1.74090 -1.47719 0.24050 0.42399 -1.30309 12 6PZ 1.47553 0.83582 0.22336 -1.42058 -0.57793 13 7D 0 -0.04662 -0.00600 0.00086 0.01691 0.00228 14 7D+1 0.02436 -0.01350 -0.01353 0.00421 -0.00968 15 7D-1 0.00299 -0.01845 -0.01418 0.02671 0.00434 16 7D+2 -0.02743 -0.00707 -0.00075 0.02237 -0.00753 17 7D-2 0.00044 0.00845 -0.01289 0.01438 -0.01136 18 8D 0 -0.00789 0.00046 -0.00196 0.00420 0.00017 19 8D+1 0.00342 -0.00276 -0.00353 0.00093 0.00002 20 8D-1 0.00209 -0.00215 -0.00294 0.00652 -0.00090 21 8D+2 -0.00499 -0.00260 0.00408 0.00355 -0.00075 22 8D-2 0.00156 0.00079 -0.00029 0.00410 -0.00223 23 2 Cu 1S 0.00002 0.00091 0.00073 -0.00004 0.00064 24 2S 0.00077 -0.10201 -0.02955 -0.00031 -0.02148 25 3S 0.00938 -1.52283 -0.14753 0.00378 -0.39175 26 4PX -0.01360 0.02666 0.03789 0.03144 -0.01179 27 4PY -0.00881 0.03452 -0.02422 0.01905 0.03402 28 4PZ -0.02036 -0.03185 -0.01668 0.04559 -0.00804 29 5PX 0.07030 -0.10859 -0.26365 -0.21597 0.05579 30 5PY 0.04598 -0.20740 0.14587 -0.13023 -0.21312 31 5PZ 0.10486 0.15456 0.12564 -0.31016 0.06345 32 6PX 2.62364 -1.68939 3.03265 0.36492 1.75337 33 6PY 1.62719 3.11348 -1.81734 0.11567 -0.32623 34 6PZ 3.91175 -0.12011 -1.35556 0.39788 -1.00867 35 7D 0 0.05549 0.01715 -0.03136 0.03431 0.00295 36 7D+1 -0.00406 -0.00281 0.01986 -0.02349 0.01282 37 7D-1 -0.02141 0.01213 -0.01296 0.02144 0.01229 38 7D+2 -0.00333 0.02435 -0.04894 -0.03204 0.00480 39 7D-2 -0.03439 0.01773 -0.03863 -0.00742 -0.00428 40 8D 0 0.01126 0.00347 -0.00509 0.00513 0.00262 41 8D+1 0.00046 -0.00104 0.00112 -0.00618 0.00367 42 8D-1 -0.00643 -0.00050 -0.00416 0.00756 0.00127 43 8D+2 0.00114 0.00273 -0.00795 -0.00845 0.00088 44 8D-2 -0.00791 0.00568 -0.00482 0.00086 0.00282 45 3 Cu 1S -0.00014 0.00098 0.00212 0.00155 0.00200 46 2S -0.01739 0.06350 0.02918 0.02234 0.01245 47 3S -0.05874 1.07182 0.37936 0.14264 -0.05009 48 4PX 0.00951 0.01021 -0.02286 -0.03690 0.00739 49 4PY 0.02362 -0.02272 0.01610 -0.03077 0.02124 50 4PZ -0.03225 -0.00395 -0.01434 -0.03933 0.00603 51 5PX -0.09096 -0.01578 0.11163 0.20772 -0.03887 52 5PY -0.12829 0.15967 -0.07997 0.22410 -0.15903 53 5PZ 0.17112 0.04161 0.07082 0.19722 -0.01865 54 6PX 1.14053 -0.07770 -0.02297 -0.53513 1.68528 55 6PY 1.67756 -1.65328 -0.11002 -1.37238 -1.15420 56 6PZ -1.59763 0.40581 -0.56823 -0.93509 -0.45747 57 7D 0 -0.01914 -0.00283 -0.01732 -0.01941 -0.01379 58 7D+1 -0.01618 -0.01405 -0.01453 -0.01046 0.00194 59 7D-1 0.01621 -0.01903 -0.00182 -0.01663 -0.00375 60 7D+2 0.03596 -0.00892 -0.00347 -0.02992 0.00740 61 7D-2 0.03695 0.00630 0.00005 -0.00984 -0.00603 62 8D 0 -0.00422 -0.00210 0.00041 -0.00427 -0.00214 63 8D+1 -0.00344 -0.00113 -0.00629 -0.00378 0.00005 64 8D-1 0.00387 -0.00379 0.00069 -0.00230 0.00056 65 8D+2 0.00459 -0.00055 0.00043 -0.00708 -0.00071 66 8D-2 0.00646 0.00126 0.00004 -0.00252 -0.00032 67 4 Cu 1S -0.00071 0.00066 -0.00253 -0.00174 -0.00066 68 2S -0.09437 0.00285 -0.01310 0.03164 -0.04932 69 3S -1.48270 -0.28435 -0.50482 0.64398 -0.46099 70 4PX -0.00120 -0.00541 0.01403 -0.01718 0.03202 71 4PY 0.02547 0.00561 -0.01671 -0.00059 -0.00992 72 4PZ 0.01111 0.04634 -0.02862 -0.01992 0.02453 73 5PX 0.03195 0.04816 -0.05685 0.05159 -0.17225 74 5PY -0.12899 0.03636 0.16550 -0.05867 0.04523 75 5PZ -0.00779 -0.22976 0.19644 0.03076 -0.14570 76 6PX -0.32367 0.77124 -1.30531 -1.66811 -2.39137 77 6PY -1.35456 -1.38154 -0.37880 1.40110 0.48208 78 6PZ -0.59082 -1.05970 -0.16816 1.30242 1.48869 79 7D 0 0.00546 -0.02961 0.04446 -0.04005 -0.01811 80 7D+1 0.01103 -0.00001 -0.01149 -0.00570 -0.00528 81 7D-1 0.02829 0.00238 0.00521 -0.03870 -0.01559 82 7D+2 0.02283 -0.02130 0.02468 -0.03367 0.02296 83 7D-2 -0.03717 0.00622 0.02301 -0.00333 -0.01485 84 8D 0 0.00220 -0.00468 0.01281 -0.00690 -0.00017 85 8D+1 -0.00067 0.00088 -0.00471 -0.00055 -0.00161 86 8D-1 0.00565 -0.00391 -0.00190 -0.01053 -0.00277 87 8D+2 0.00674 -0.00263 0.00385 -0.00938 0.00494 88 8D-2 -0.00948 0.00115 -0.00122 0.00306 -0.00466 89 5 Cu 1S 0.00003 0.00446 0.00187 -0.00008 0.00107 90 2S -0.00010 0.04688 -0.00261 0.00117 0.07546 91 3S -0.01269 0.53604 -0.13329 0.04603 1.71543 92 4PX -0.00776 0.03562 -0.04932 -0.00572 -0.00357 93 4PY -0.00439 0.02451 0.02868 -0.00291 -0.01830 94 4PZ -0.01128 -0.03536 0.02213 -0.00551 0.00957 95 5PX 0.06145 -0.23837 0.21935 0.01488 -0.00361 96 5PY 0.03521 -0.12463 -0.14259 0.00795 0.13880 97 5PZ 0.08832 0.21893 -0.09178 0.00908 -0.05104 98 6PX -0.48026 0.04517 -1.35392 0.58201 0.01423 99 6PY -0.27360 1.93693 -0.46115 0.31058 -2.33861 100 6PZ -0.71669 -0.84599 1.12987 0.90592 1.00706 101 7D 0 0.02077 -0.01696 -0.00147 0.00772 0.02365 102 7D+1 0.00384 0.01890 -0.01077 -0.00785 0.02498 103 7D-1 -0.01680 -0.00453 0.01715 0.00969 -0.00215 104 7D+2 0.00624 -0.03158 0.02129 -0.01027 -0.00223 105 7D-2 -0.01682 -0.02323 -0.01374 0.00119 0.03683 106 8D 0 0.00384 -0.00368 -0.00356 -0.00386 0.00252 107 8D+1 -0.00029 0.00525 -0.00676 -0.00083 0.00309 108 8D-1 -0.00150 -0.00034 0.00167 0.00301 -0.00133 109 8D+2 -0.00015 -0.00712 0.00362 -0.00104 -0.00154 110 8D-2 -0.00243 -0.00547 -0.00659 0.00305 0.00438 111 6 Cu 1S 0.00054 0.00071 -0.00236 0.00171 -0.00081 112 2S 0.09504 0.00025 -0.01197 -0.03438 -0.04778 113 3S 1.48773 -0.31566 -0.47533 -0.68893 -0.41765 114 4PX 0.01889 -0.04289 0.03543 -0.00770 -0.00262 115 4PY -0.01428 -0.01809 -0.00261 -0.01694 -0.03146 116 4PZ 0.01549 -0.00835 0.00300 -0.01960 -0.02517 117 5PX -0.06676 0.19836 -0.24327 -0.02649 0.03130 118 5PY 0.10621 0.13083 0.04532 0.08590 0.17086 119 5PZ -0.04687 -0.01080 -0.07556 0.02046 0.14578 120 6PX -0.77035 1.71861 -0.33371 2.14105 -2.58130 121 6PY 0.65622 -0.83532 0.26209 -1.00675 0.53215 122 6PZ -1.06931 0.31344 1.34304 -0.33790 1.27791 123 7D 0 0.01335 0.01043 0.00385 0.00633 -0.00041 124 7D+1 -0.00639 0.00344 -0.00248 0.01513 -0.03164 125 7D-1 -0.04087 -0.02144 0.00885 0.03719 0.01317 126 7D+2 -0.01613 -0.01311 0.03575 0.04843 -0.01239 127 7D-2 0.02269 -0.02196 0.04172 0.01972 -0.01121 128 8D 0 0.00461 0.00155 -0.00679 0.00003 -0.00270 129 8D+1 0.00134 -0.00168 -0.00208 0.00204 -0.00565 130 8D-1 -0.00942 -0.00284 0.00283 0.01093 0.00393 131 8D+2 -0.00565 -0.00522 0.00681 0.01189 -0.00086 132 8D-2 0.00456 -0.00122 0.00971 0.00060 -0.00041 133 7 Cu 1S 0.00001 -0.00173 0.00353 0.00014 0.00026 134 2S 0.00067 -0.05559 0.01978 0.00113 -0.01842 135 3S -0.00587 -0.22290 0.54747 0.02068 -0.27593 136 4PX 0.01803 -0.02137 -0.03725 0.02625 -0.00770 137 4PY 0.01086 -0.02613 0.00121 0.01716 0.01042 138 4PZ 0.02667 0.02687 0.02382 0.03988 0.00006 139 5PX -0.09416 0.17745 0.21075 -0.17429 0.06139 140 5PY -0.05360 0.13682 -0.01874 -0.11555 -0.09354 141 5PZ -0.13638 -0.18705 -0.12785 -0.26522 0.00274 142 6PX -0.75275 -0.61207 -0.83533 -0.49941 -0.68028 143 6PY -0.44121 -0.33897 2.23467 -0.22065 4.03960 144 6PZ -1.07698 0.47646 -0.36531 -0.72215 -1.25272 145 7D 0 -0.00471 0.00016 -0.00209 -0.04999 0.01791 146 7D+1 0.01399 0.00035 -0.00158 0.00836 -0.01117 147 7D-1 -0.01972 -0.00637 -0.01385 0.01161 -0.02057 148 7D+2 0.01811 -0.00578 -0.01345 0.00894 0.00355 149 7D-2 -0.00627 0.00568 0.00451 0.02872 0.03959 150 8D 0 0.00114 -0.00151 -0.00198 -0.01149 0.00231 151 8D+1 0.00354 -0.00353 0.00211 0.00158 -0.00227 152 8D-1 -0.00617 -0.00350 -0.00114 0.00345 -0.00424 153 8D+2 0.00475 -0.00143 -0.00426 0.00140 -0.00042 154 8D-2 -0.00311 0.00046 -0.00280 0.00671 0.00587 155 8 C 1S -0.00032 0.00603 -0.00491 -0.00020 -0.01239 156 2S 0.00072 -0.01945 0.00155 0.00006 0.02167 157 3S 0.00179 -0.07661 0.02112 0.00299 0.12077 158 4PX 0.07912 -0.18505 0.02578 -0.07713 0.08102 159 4PY 0.04861 0.04754 -0.02629 -0.05099 -0.00979 160 4PZ 0.11798 0.10598 -0.00632 -0.12302 -0.04802 161 5PX 0.08484 -0.16382 0.05199 -0.11729 0.10166 162 5PY 0.05172 0.18570 0.10914 -0.07337 0.04648 163 5PZ 0.12708 0.03329 -0.07911 -0.18379 -0.08415 164 9 O 1S 0.00011 0.00593 0.01674 0.00031 0.00121 165 2S -0.00039 -0.02285 -0.04948 -0.00068 -0.00599 166 3S -0.00057 0.01710 -0.06095 -0.00206 0.01770 167 4PX -0.05496 0.09260 -0.04582 0.03360 -0.02185 168 4PY -0.03390 0.00027 0.01996 0.02248 0.02498 169 4PZ -0.08072 -0.06347 0.02307 0.05342 0.00074 170 5PX -0.05290 0.09471 -0.03193 0.04706 -0.02838 171 5PY -0.03202 0.01741 0.04548 0.03051 0.01807 172 5PZ -0.07821 -0.07091 0.00327 0.07358 0.00828 101 102 103 104 105 V V V V V EIGENVALUES -- 0.08119 0.08488 0.08838 0.10088 0.10327 1 1 Cu 1S -0.00035 -0.00311 0.00097 0.00226 0.00083 2 2S -0.05606 -0.05044 -0.02147 0.02248 -0.00007 3 3S -1.59948 -0.78194 -1.07524 0.20305 -0.08295 4 4PX 0.00746 -0.00591 -0.01067 -0.06453 0.02581 5 4PY -0.00887 -0.00072 0.00929 0.02193 -0.00759 6 4PZ -0.00962 0.00451 0.01569 0.01133 0.01431 7 5PX -0.04704 0.04431 0.09668 0.51593 -0.18576 8 5PY 0.07072 0.06040 -0.03556 -0.15258 0.07619 9 5PZ 0.07902 -0.02893 -0.08847 -0.07965 -0.12105 10 6PX 1.76343 1.73422 -3.11374 1.11418 -1.01966 11 6PY -1.09318 -0.81425 1.12437 -0.15698 1.66355 12 6PZ -1.22990 1.06627 -1.25835 -0.11829 -1.79760 13 7D 0 0.01914 0.00205 -0.00401 -0.00318 -0.00136 14 7D+1 0.00907 -0.00851 -0.00070 0.00916 -0.00810 15 7D-1 0.01010 0.01246 0.01505 -0.00361 -0.00748 16 7D+2 -0.03257 -0.01314 -0.00029 0.01155 -0.02280 17 7D-2 0.00333 0.02253 0.01775 0.00223 0.01081 18 8D 0 0.00222 0.00342 -0.00185 -0.00245 -0.00193 19 8D+1 0.00041 -0.00073 0.00017 0.00268 -0.00515 20 8D-1 0.00119 0.00241 -0.00068 -0.00071 -0.00152 21 8D+2 -0.00148 -0.00118 -0.00082 0.00527 -0.00569 22 8D-2 0.00069 0.00590 -0.00098 0.00380 -0.00026 23 2 Cu 1S -0.00005 0.00220 0.00003 0.00003 0.00023 24 2S -0.00193 0.02511 -0.00046 0.00007 -0.00823 25 3S -0.03654 0.48592 -0.01662 -0.00211 -0.53585 26 4PX 0.01114 -0.01249 -0.00789 -0.01135 0.01781 27 4PY 0.00725 -0.01153 -0.00431 -0.00597 0.00555 28 4PZ 0.01496 0.01431 -0.01162 -0.01633 -0.01326 29 5PX -0.06709 0.09699 0.07009 0.10309 -0.12298 30 5PY -0.04263 0.06800 0.04056 0.05406 0.03289 31 5PZ -0.08870 -0.10012 0.10298 0.14789 0.05990 32 6PX -0.42182 -0.83873 -0.55329 -1.30559 7.29332 33 6PY -0.32637 0.66491 -0.38007 -0.73330 -4.70196 34 6PZ -0.78426 0.12976 -0.94770 -1.83484 -2.65851 35 7D 0 0.01832 0.01028 0.00487 -0.01182 0.00069 36 7D+1 -0.00731 -0.02819 0.00947 0.01257 0.01310 37 7D-1 0.00489 -0.00621 -0.01679 -0.01495 -0.02192 38 7D+2 -0.01127 0.02266 0.01271 0.01651 -0.02856 39 7D-2 -0.00762 0.02164 -0.00956 -0.00045 0.01452 40 8D 0 0.00497 0.00082 0.00248 0.00018 0.00339 41 8D+1 -0.00268 -0.00633 0.00229 0.00255 0.00405 42 8D-1 0.00235 -0.00306 -0.00475 -0.00443 -0.00111 43 8D+2 -0.00376 0.00231 0.00317 0.00338 -0.00141 44 8D-2 -0.00144 0.00366 -0.00308 -0.00192 0.00602 45 3 Cu 1S 0.00053 -0.00303 -0.00094 -0.00217 0.00087 46 2S 0.06025 -0.04645 0.02178 -0.02191 -0.00018 47 3S 1.66911 -0.66863 1.08748 -0.19907 -0.07809 48 4PX -0.01347 -0.00699 0.02147 0.04508 0.00082 49 4PY 0.00481 -0.00129 -0.00294 -0.03288 -0.02360 50 4PZ -0.00083 0.00410 -0.00073 -0.04005 -0.02028 51 5PX 0.10724 0.03031 -0.12900 -0.34137 0.00436 52 5PY -0.03443 0.04954 0.01459 0.24927 0.19522 53 5PZ 0.01991 -0.05898 0.04536 0.33440 0.14007 54 6PX -2.15340 -0.03643 0.68944 -0.64142 0.62245 55 6PY 0.84764 -1.79979 -2.59833 0.42921 2.66961 56 6PZ 0.70152 -1.17882 -2.21035 0.79132 0.29329 57 7D 0 0.01204 0.01120 -0.01778 -0.00947 -0.00365 58 7D+1 -0.03518 0.00821 -0.00716 0.00387 0.00377 59 7D-1 0.01621 -0.02136 0.00838 -0.01113 -0.02613 60 7D+2 -0.00139 0.01234 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-0.01760 -0.02022 0.00566 81 7D-1 -0.00709 0.00774 -0.00313 0.00155 0.00788 82 7D+2 -0.02565 -0.00246 0.01810 0.04611 0.00666 83 7D-2 0.00080 -0.00270 -0.03775 -0.02794 -0.01850 84 8D 0 -0.00066 -0.00403 0.00259 -0.00157 -0.00522 85 8D+1 -0.00081 0.00609 -0.00295 -0.00776 0.00105 86 8D-1 -0.00041 -0.00405 0.00184 -0.00120 0.00267 87 8D+2 -0.00606 -0.00266 0.01047 0.01266 0.00321 88 8D-2 -0.00038 -0.00480 -0.00900 -0.01129 0.00378 89 5 Cu 1S -0.00004 0.00308 0.00002 0.00006 0.00106 90 2S 0.00099 -0.00570 0.00113 0.00058 -0.00825 91 3S 0.01984 -0.08201 0.03387 0.00389 -0.84793 92 4PX -0.00293 0.03026 0.02072 0.03998 0.01379 93 4PY -0.00151 0.01440 0.01254 0.02366 0.00629 94 4PZ -0.00216 -0.02717 0.02993 0.05889 -0.01071 95 5PX 0.01939 -0.19565 -0.13915 -0.30081 -0.06701 96 5PY 0.01216 -0.11342 -0.08313 -0.17965 -0.03063 97 5PZ 0.01653 0.18439 -0.19869 -0.44431 0.04677 98 6PX -1.91271 1.11214 0.19601 0.53178 -0.84149 99 6PY -1.17127 -0.15438 0.05338 0.35023 -4.20683 100 6PZ -2.67459 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4PY -0.00556 -0.01044 0.03695 0.01387 0.06206 160 4PZ -0.01612 0.08641 0.09113 0.03129 0.00678 161 5PX 0.00714 -0.06520 0.12179 0.03999 -0.05753 162 5PY -0.00068 0.13987 0.06996 0.02388 -0.15618 163 5PZ 0.00583 -0.01169 0.17099 0.05549 0.09890 164 9 O 1S -0.00032 0.01529 0.00010 0.00006 -0.01300 165 2S 0.00103 -0.04622 -0.00035 -0.00024 0.04158 166 3S 0.00110 -0.05268 0.00013 -0.00012 0.01886 167 4PX 0.01673 0.07989 0.01452 -0.02385 0.08288 168 4PY 0.01195 -0.02189 0.00917 -0.01386 -0.06809 169 4PZ 0.02790 -0.04365 0.02173 -0.03262 -0.02785 170 5PX 0.01185 0.07557 -0.00515 -0.02405 0.05644 171 5PY 0.00780 0.02546 -0.00203 -0.01433 -0.08868 172 5PZ 0.02162 -0.06020 -0.00642 -0.03307 -0.00165 106 107 108 109 110 V V V V V EIGENVALUES -- 0.10682 0.11114 0.13022 0.14531 0.15210 1 1 Cu 1S 0.00071 -0.00416 0.00361 -0.00028 -0.00490 2 2S 0.00165 -0.03596 0.02744 0.02004 -0.03273 3 3S -0.22513 -0.09199 -0.04609 0.14809 -0.13863 4 4PX 0.01450 -0.03478 -0.07620 -0.02603 -0.00164 5 4PY 0.02553 -0.03736 0.02440 0.04463 -0.06814 6 4PZ -0.02787 0.02038 0.04277 -0.04730 0.05229 7 5PX -0.11060 0.28572 0.76740 0.32620 0.02284 8 5PY -0.20938 0.28335 -0.19874 -0.44365 0.72404 9 5PZ 0.25812 -0.19663 -0.40939 0.55650 -0.57735 10 6PX -2.61462 -0.69637 -1.50411 -0.23833 0.36379 11 6PY -1.17675 0.10914 0.33939 0.58186 -1.28704 12 6PZ 2.80198 -0.40027 0.64594 -1.30689 1.03982 13 7D 0 0.00886 -0.00046 0.02106 -0.02037 0.04083 14 7D+1 0.00283 0.02136 -0.01208 0.00614 -0.00730 15 7D-1 0.00725 0.00220 -0.00196 -0.03144 -0.00539 16 7D+2 -0.00778 0.00857 -0.03469 -0.01817 0.03300 17 7D-2 -0.00933 -0.02898 0.00985 -0.02057 -0.01108 18 8D 0 0.00569 -0.00275 0.00330 -0.00614 0.00466 19 8D+1 -0.00232 0.00427 -0.00191 -0.00244 -0.00058 20 8D-1 0.00232 -0.00006 0.00033 -0.00453 -0.00145 21 8D+2 -0.00144 0.00089 -0.00324 -0.00253 0.00437 22 8D-2 -0.00357 -0.00476 0.00037 -0.00440 -0.00096 23 2 Cu 1S 0.00004 -0.00260 -0.00530 -0.00026 -0.00873 24 2S 0.00051 -0.00879 -0.06885 -0.00390 -0.09036 25 3S 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3 Cu 1S -0.00088 -0.00422 0.00372 0.00046 -0.00534 46 2S -0.00166 -0.03636 0.02952 -0.01849 -0.03385 47 3S 0.24426 -0.11018 -0.01961 -0.13966 -0.13934 48 4PX -0.02044 -0.01806 -0.07741 -0.01834 -0.01917 49 4PY -0.02790 -0.02837 0.02884 -0.07141 -0.07680 50 4PZ 0.01968 0.04292 0.04151 -0.00480 0.02650 51 5PX 0.18920 0.17803 0.74316 0.22673 0.22144 52 5PY 0.24582 0.23165 -0.26522 0.77750 0.82109 53 5PZ -0.14584 -0.33392 -0.44768 0.11939 -0.28458 54 6PX 3.03929 -0.01308 -1.23549 -0.87405 -0.20935 55 6PY 1.25104 0.54697 0.54173 -1.25338 -1.61582 56 6PZ -2.20694 0.62627 0.89904 -0.09617 0.13957 57 7D 0 0.01201 -0.01046 -0.01905 0.01449 -0.01810 58 7D+1 -0.01197 0.00716 0.01715 0.00999 -0.01383 59 7D-1 -0.00153 0.02989 -0.03077 0.00697 0.03305 60 7D+2 -0.00297 -0.01122 0.00231 0.04109 0.02042 61 7D-2 0.00197 -0.01191 0.01535 0.01368 0.02933 62 8D 0 0.00612 -0.00070 -0.00292 0.00291 -0.00183 63 8D+1 -0.00205 0.00083 0.00168 0.00464 -0.00252 64 8D-1 -0.00044 0.00453 -0.00281 0.00249 0.00423 65 8D+2 -0.00391 -0.00365 0.00124 0.00555 0.00192 66 8D-2 -0.00104 -0.00366 0.00153 0.00513 0.00366 67 4 Cu 1S 0.00032 0.00075 -0.00340 -0.00058 0.00638 68 2S -0.00628 0.01170 -0.06588 -0.09657 0.09382 69 3S -0.23912 -0.03864 -0.45215 -2.46071 1.10765 70 4PX 0.01965 0.01553 -0.02187 0.02960 0.00396 71 4PY -0.00523 0.02121 -0.02819 -0.01766 0.01749 72 4PZ -0.02320 0.02325 0.01023 0.04146 -0.01952 73 5PX -0.17766 -0.12921 0.22698 -0.22005 0.01982 74 5PY -0.00225 -0.22106 0.24491 0.19989 -0.15386 75 5PZ 0.18919 -0.15518 -0.14612 -0.30410 0.21814 76 6PX 1.73958 -0.77228 0.56941 1.42510 -0.74726 77 6PY -3.20927 0.69533 0.01992 0.32271 0.28611 78 6PZ -1.90499 1.56724 0.19642 1.47174 -1.13011 79 7D 0 0.00410 -0.00880 0.04782 0.04211 -0.02607 80 7D+1 -0.02125 0.00112 -0.01441 0.05325 -0.02931 81 7D-1 -0.01939 -0.01586 0.00233 -0.00544 0.07020 82 7D+2 0.00851 -0.05259 0.05570 0.05001 -0.04342 83 7D-2 0.01491 0.03298 -0.07177 -0.03758 0.02534 84 8D 0 -0.00172 -0.00320 0.01107 0.00929 -0.00851 85 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-0.00200 -0.02133 105 7D-2 -0.01211 -0.00914 0.00880 -0.01937 -0.01873 106 8D 0 0.00747 -0.00134 -0.00156 0.00545 -0.00092 107 8D+1 -0.00341 0.00459 0.00203 -0.00055 0.00314 108 8D-1 0.00206 0.00270 -0.00360 -0.00147 -0.00033 109 8D+2 -0.00419 -0.00229 -0.00568 -0.00122 -0.00272 110 8D-2 -0.00240 -0.00404 0.00004 -0.00296 -0.00036 111 6 Cu 1S -0.00035 0.00050 -0.00349 0.00057 0.00650 112 2S 0.00731 0.01240 -0.07322 0.09713 0.09185 113 3S 0.19741 -0.04947 -0.57357 2.48053 1.02252 114 4PX -0.02856 -0.02028 -0.00949 0.01542 0.01255 115 4PY -0.00092 -0.00149 -0.02187 0.04468 0.01947 116 4PZ 0.00823 -0.02907 0.02964 0.02444 -0.01262 117 5PX 0.22185 0.15148 0.14478 -0.08274 -0.13223 118 5PY 0.03521 -0.04008 0.20421 -0.38859 -0.21324 119 5PZ -0.11008 0.24959 -0.27115 -0.14640 0.06434 120 6PX -3.19482 -1.92876 0.02651 0.74697 0.53242 121 6PY 2.05771 0.03539 -0.33355 1.03979 0.99682 122 6PZ -0.50934 -0.13449 -0.56845 1.63533 0.58974 123 7D 0 -0.00168 0.00637 -0.05780 0.01240 0.01969 124 7D+1 0.02578 0.02342 -0.02731 -0.01136 0.03872 125 7D-1 0.01166 -0.05682 0.07936 -0.08446 -0.05125 126 7D+2 -0.00442 -0.02704 0.03323 0.01259 0.04300 127 7D-2 -0.01805 0.00985 0.00799 -0.02997 -0.04793 128 8D 0 -0.00064 0.00521 -0.01319 0.00185 0.00456 129 8D+1 0.00523 0.00764 -0.01147 0.00265 0.01259 130 8D-1 0.00422 -0.01619 0.02560 -0.02261 -0.01728 131 8D+2 0.00265 -0.00507 0.00812 0.00279 0.01120 132 8D-2 -0.00268 0.00246 0.00194 -0.00853 -0.01557 133 7 Cu 1S 0.00000 0.00182 0.00576 0.00022 0.00526 134 2S -0.00111 0.03088 0.07824 0.00204 0.03026 135 3S -0.02163 0.49532 1.66503 0.03540 -0.02407 136 4PX -0.01160 0.00886 0.04063 -0.00100 -0.01776 137 4PY -0.00612 0.07371 -0.03346 -0.00153 0.02678 138 4PZ -0.01873 -0.03646 -0.01385 -0.00280 0.00024 139 5PX 0.10436 -0.06487 -0.33359 0.08141 0.15684 140 5PY 0.05261 -0.63154 0.31205 0.06166 -0.22843 141 5PZ 0.16601 0.30427 0.09709 0.13050 -0.01128 142 6PX -2.51123 0.83851 1.65398 0.49064 -0.19118 143 6PY -1.50551 1.92275 -1.48649 0.24779 1.18811 144 6PZ -3.69234 -1.32084 -0.57479 0.62533 -0.42466 145 7D 0 0.00055 0.02170 0.01726 -0.02271 0.02416 146 7D+1 -0.00691 0.03789 0.07016 -0.00643 0.02451 147 7D-1 0.01110 0.03390 0.01012 0.02853 0.03090 148 7D+2 -0.00924 0.01569 -0.03007 -0.01423 0.02808 149 7D-2 0.00493 0.00835 0.01377 0.02346 0.00991 150 8D 0 -0.00438 0.00611 0.00512 -0.00693 0.00449 151 8D+1 -0.00104 0.01200 0.02034 -0.00176 0.00810 152 8D-1 0.00386 0.00980 0.00340 0.00827 0.00686 153 8D+2 -0.00158 0.00350 -0.00807 -0.00396 0.00372 154 8D-2 0.00361 0.00200 0.00390 0.00701 0.00067 155 8 C 1S 0.00047 0.03657 -0.04777 -0.00073 0.03700 156 2S -0.00100 -0.07606 0.08311 0.00089 -0.07353 157 3S -0.00756 -0.36458 0.64414 0.00935 -0.50272 158 4PX -0.00093 0.00618 0.00944 0.15924 0.09697 159 4PY -0.00193 -0.05105 0.06648 0.09212 -0.09669 160 4PZ -0.00014 0.02293 -0.04773 0.22487 -0.02974 161 5PX -0.02738 -0.01836 -0.00135 0.24455 0.05048 162 5PY -0.01134 -0.15489 0.13390 0.14333 -0.14978 163 5PZ -0.04043 0.08052 -0.07230 0.35298 0.02491 164 9 O 1S 0.00035 -0.01336 0.00546 0.00016 -0.00008 165 2S -0.00115 0.04082 -0.01287 -0.00073 -0.00172 166 3S -0.00038 0.05443 -0.04619 -0.00045 0.00123 167 4PX -0.00700 0.01514 -0.00394 -0.05887 -0.05698 168 4PY -0.00125 0.03015 -0.03567 -0.03464 0.03047 169 4PZ -0.00748 -0.02632 0.02219 -0.08120 0.02873 170 5PX -0.00136 0.01280 -0.00324 -0.08904 -0.04796 171 5PY 0.00214 0.02853 -0.06518 -0.05243 0.06019 172 5PZ -0.00185 -0.02407 0.03581 -0.12603 0.01043 111 112 113 114 115 V V V V V EIGENVALUES -- 0.19294 0.21930 0.22420 0.22636 0.23183 1 1 Cu 1S 0.00796 0.00170 -0.00744 0.01646 -0.00446 2 2S 0.04695 0.03718 -0.04199 0.10336 -0.09495 3 3S 0.60785 0.65331 0.54049 0.90156 -2.79058 4 4PX 0.02222 0.03865 0.04493 0.03907 -0.02247 5 4PY 0.02672 0.00445 0.00108 -0.00237 -0.04016 6 4PZ -0.01411 0.01136 -0.02665 0.04663 -0.05231 7 5PX -0.31213 -0.61967 -1.09943 -0.82679 0.26963 8 5PY -0.39179 -0.02986 -0.17917 0.15472 0.75228 9 5PZ 0.19919 -0.11828 0.56057 -0.77150 1.11017 10 6PX 0.10566 0.85583 1.83634 0.55356 0.22088 11 6PY 0.27575 -0.46226 -0.05019 -0.48950 0.71033 12 6PZ -0.52102 -0.19016 -0.98389 0.62251 0.03960 13 7D 0 -0.01243 -0.02171 -0.09974 0.07392 -0.01812 14 7D+1 0.00727 0.02652 0.05371 0.07418 -0.03919 15 7D-1 -0.02754 -0.00133 -0.01113 0.03244 -0.03176 16 7D+2 -0.03630 0.00830 0.05202 0.04226 0.01675 17 7D-2 0.05460 0.02249 0.06073 0.04016 0.01091 18 8D 0 -0.00419 -0.00578 -0.03014 0.00515 -0.01469 19 8D+1 0.00328 0.00462 0.01599 0.00700 0.00321 20 8D-1 0.00171 -0.00069 -0.00488 0.00182 -0.01693 21 8D+2 -0.00487 0.00932 0.01164 0.00804 -0.00390 22 8D-2 0.00450 0.00384 0.01987 0.01700 0.00388 23 2 Cu 1S 0.00040 -0.00552 -0.00126 -0.02377 -0.00804 24 2S 0.00248 -0.05194 -0.00366 -0.07185 0.07087 25 3S 0.03410 -1.70285 0.17350 3.55843 5.91079 26 4PX -0.00555 0.04526 -0.06032 -0.05107 0.04594 27 4PY -0.00273 -0.04517 -0.03652 0.04650 -0.02360 28 4PZ -0.00744 -0.01186 -0.08835 0.02310 -0.01802 29 5PX 0.04296 -0.91210 0.98970 0.76664 -0.92299 30 5PY 0.01611 1.00226 0.58327 -1.39185 -0.03595 31 5PZ 0.05588 0.20848 1.48776 -0.07362 0.58247 32 6PX -0.23993 1.92183 -1.84483 -1.60009 0.88047 33 6PY -0.12898 -0.83321 -1.12283 0.79744 -1.34430 34 6PZ -0.27315 -0.92964 -2.67877 0.97111 0.03211 35 7D 0 -0.03391 0.01270 0.06677 -0.05257 0.02423 36 7D+1 -0.00239 -0.03256 -0.02277 -0.06337 0.03104 37 7D-1 0.01965 -0.02004 -0.00185 -0.01832 0.07531 38 7D+2 -0.00438 0.01675 -0.02249 -0.00463 0.06108 39 7D-2 0.02372 0.03463 -0.03345 -0.05621 -0.01350 40 8D 0 -0.00075 0.00904 0.02391 -0.02460 -0.00375 41 8D+1 -0.00144 -0.00885 -0.00573 -0.02320 -0.00799 42 8D-1 0.00230 0.00289 -0.00603 -0.02158 -0.00660 43 8D+2 -0.00157 0.01574 -0.00550 -0.01832 -0.00115 44 8D-2 0.00119 0.01254 -0.01359 -0.01935 -0.00070 45 3 Cu 1S -0.00782 0.00164 0.00799 0.01587 -0.00457 46 2S -0.04581 0.03786 0.04567 0.09884 -0.09699 47 3S -0.54399 0.73711 -0.50361 0.88561 -2.90239 48 4PX -0.01176 0.00628 -0.04157 -0.01765 0.04942 49 4PY -0.01770 -0.01719 -0.00291 -0.03859 0.00269 50 4PZ 0.02823 -0.03904 0.02908 -0.04322 0.05107 51 5PX 0.16741 -0.16556 0.86825 0.15029 -1.11554 52 5PY 0.26081 0.28702 0.12088 0.76849 -0.06079 53 5PZ -0.39799 0.61377 -0.82027 0.81602 -0.86436 54 6PX -0.37222 0.75835 -1.61933 -0.00324 -0.15957 55 6PY -0.38045 -0.64194 0.07511 -0.84867 0.47293 56 6PZ 0.13329 -0.48069 1.21092 -0.43515 -0.59585 57 7D 0 -0.02988 0.04347 -0.11549 0.05086 0.00579 58 7D+1 -0.00841 0.00260 0.03349 0.06188 -0.05520 59 7D-1 0.04903 0.00647 -0.00808 0.06522 -0.01799 60 7D+2 0.02874 -0.01463 0.05352 0.01946 -0.00413 61 7D-2 -0.02659 -0.00118 0.03524 0.06114 0.00421 62 8D 0 -0.00476 0.01208 -0.03418 0.01772 0.00591 63 8D+1 -0.00395 -0.00398 0.00770 0.00222 -0.01041 64 8D-1 0.00429 0.00667 0.00006 0.00184 -0.00670 65 8D+2 0.00311 -0.00164 0.01715 0.00163 -0.02030 66 8D-2 0.00178 -0.00034 0.00881 0.01114 -0.00088 67 4 Cu 1S 0.01201 -0.00836 0.00266 0.02359 0.03854 68 2S 0.02569 -0.08294 0.02154 0.13072 0.28217 69 3S -2.06743 -0.37011 -0.22323 -0.71033 0.36085 70 4PX -0.08578 -0.07273 0.00631 0.01075 0.00282 71 4PY -0.00238 -0.01216 0.00148 -0.02489 0.03140 72 4PZ 0.04272 0.01655 -0.01903 -0.03287 0.01635 73 5PX 1.42063 1.12510 -0.21360 0.05335 0.46560 74 5PY 0.28793 0.46972 -0.19813 0.76803 0.36739 75 5PZ -0.45440 -0.39091 0.47389 0.55410 -0.06763 76 6PX -1.81072 -1.89160 0.39556 0.17108 -0.42522 77 6PY 0.33290 0.17870 -0.42374 -1.17374 -0.12212 78 6PZ 1.45594 0.68638 -0.73198 -0.55685 0.41957 79 7D 0 0.05804 0.07845 -0.05120 0.00465 -0.03004 80 7D+1 -0.04944 -0.00222 -0.00023 -0.00223 -0.08971 81 7D-1 0.00287 -0.01451 0.02415 -0.02073 -0.01838 82 7D+2 0.04416 -0.02044 0.01629 0.01245 -0.05160 83 7D-2 -0.02572 -0.02752 -0.00948 -0.03935 -0.01594 84 8D 0 0.02133 0.02463 -0.01282 0.01228 0.01940 85 8D+1 -0.01883 -0.00344 -0.00038 -0.00295 -0.01107 86 8D-1 -0.00156 -0.00939 0.00863 0.01012 0.00991 87 8D+2 0.01115 0.00530 0.00672 0.02810 0.01048 88 8D-2 -0.01945 -0.01204 -0.00081 -0.03453 -0.03342 89 5 Cu 1S 0.00033 -0.00931 -0.00024 0.00596 0.00299 90 2S 0.00282 -0.04611 -0.00496 -0.03314 -0.11371 91 3S 0.01353 1.40748 -0.03400 -1.42523 -2.66434 92 4PX 0.03849 0.00579 0.00305 -0.03188 -0.06143 93 4PY 0.02448 -0.02954 0.00371 0.03891 0.00673 94 4PZ 0.05338 0.00980 0.00839 0.00438 0.03920 95 5PX -0.56572 -0.25481 -0.03821 0.56146 1.02383 96 5PY -0.36028 0.82503 -0.05671 -1.13193 -0.12437 97 5PZ -0.79094 -0.20061 -0.09889 0.11835 -0.63754 98 6PX 1.03568 -0.17731 0.06375 0.43031 0.07200 99 6PY 0.65881 -1.33328 0.04040 0.99859 -0.64913 100 6PZ 1.47282 0.72672 0.07930 -0.74829 0.23770 101 7D 0 -0.08685 -0.05541 0.01815 0.03264 -0.01636 102 7D+1 0.04058 -0.03640 0.02232 -0.00644 0.06390 103 7D-1 -0.02669 -0.03239 -0.04599 -0.01451 -0.00971 104 7D+2 0.05549 -0.04152 0.02884 0.01486 -0.06995 105 7D-2 0.03029 -0.05958 -0.02705 0.06309 -0.01909 106 8D 0 -0.01927 -0.01596 0.00568 0.02475 0.00290 107 8D+1 0.00899 0.00397 -0.00089 -0.00982 -0.00077 108 8D-1 -0.00583 0.00311 -0.00155 -0.00815 -0.00646 109 8D+2 0.01233 -0.01179 -0.00019 0.01891 -0.00349 110 8D-2 0.00663 -0.02590 -0.00192 0.04344 0.00860 111 6 Cu 1S -0.01270 -0.00802 0.00054 0.02194 0.03750 112 2S -0.03164 -0.08117 -0.00155 0.12044 0.28024 113 3S 2.02096 -0.41586 0.15511 -0.55115 0.62294 114 4PX 0.07258 -0.03729 -0.01656 0.04000 -0.02394 115 4PY -0.00776 0.00654 -0.00858 -0.00439 0.01348 116 4PZ -0.06356 0.06385 0.00349 0.01132 -0.02243 117 5PX -0.89907 0.59124 0.37830 -0.69893 0.12956 118 5PY 0.06109 0.17562 0.34718 0.22929 0.16997 119 5PZ 1.24647 -1.10048 -0.26432 -0.49284 -0.50456 120 6PX 2.12407 -1.33981 -0.91267 0.94879 -0.44174 121 6PY -0.19420 0.40267 0.06289 -0.63147 -0.10181 122 6PZ -1.07724 1.37773 0.07034 0.55137 0.28021 123 7D 0 0.04328 -0.06378 -0.03051 -0.02749 -0.04593 124 7D+1 0.03599 0.02330 0.01163 -0.02217 -0.04483 125 7D-1 -0.02421 0.00959 -0.00920 0.02426 -0.08162 126 7D+2 -0.05996 0.00913 -0.00189 -0.01255 0.00722 127 7D-2 -0.03184 0.04820 0.05102 -0.00722 -0.03648 128 8D 0 0.02556 -0.01990 -0.01116 -0.01724 -0.02921 129 8D+1 0.01255 -0.00362 0.00271 -0.01001 -0.00302 130 8D-1 -0.00984 0.01116 0.00019 0.03596 0.02067 131 8D+2 -0.01816 0.00396 -0.00138 0.01637 0.01803 132 8D-2 -0.00756 0.01745 0.01308 -0.00898 -0.00567 133 7 Cu 1S 0.00012 -0.00139 -0.00045 -0.00887 0.00551 134 2S 0.00099 -0.00561 -0.00719 -0.15161 -0.01316 135 3S -0.07183 -0.55746 -0.12255 -2.89677 1.34018 136 4PX -0.00163 -0.00696 0.05845 0.04884 0.01909 137 4PY -0.00238 0.07235 0.03496 -0.00437 -0.02984 138 4PZ -0.00209 -0.02967 0.08045 -0.03479 -0.00227 139 5PX 0.03629 0.05166 -1.05129 -0.79189 -0.34336 140 5PY 0.05659 -1.36080 -0.64070 -0.07201 0.44350 141 5PZ 0.06539 0.61480 -1.44533 0.62888 0.07556 142 6PX -0.46578 -0.39805 1.87666 -0.80082 -0.04369 143 6PY -0.33432 2.65291 1.24503 0.13014 0.19716 144 6PZ -0.62097 -0.97019 2.81158 0.35810 -0.11210 145 7D 0 0.03035 -0.06045 0.04891 -0.02088 0.05084 146 7D+1 0.02495 0.00384 -0.01653 -0.06765 0.07000 147 7D-1 -0.05768 0.01609 -0.00152 -0.05311 0.01808 148 7D+2 0.03672 -0.03290 -0.01958 -0.00814 0.00341 149 7D-2 -0.03747 -0.09923 -0.02297 0.00946 0.06201 150 8D 0 0.00034 -0.01905 0.02577 -0.01365 0.00459 151 8D+1 0.00865 0.00413 -0.00759 -0.00234 0.03279 152 8D-1 -0.01488 0.00004 -0.00027 -0.00688 0.01250 153 8D+2 0.01252 -0.01651 -0.01104 -0.01296 -0.00963 154 8D-2 -0.00560 -0.02765 -0.01350 -0.01533 -0.00362 155 8 C 1S -0.00174 -0.05247 -0.00082 -0.02341 0.03207 156 2S 0.00334 0.07265 -0.00060 0.00494 -0.09386 157 3S 0.02665 1.08169 0.02583 0.60527 -0.37091 158 4PX 0.09406 -0.00120 -0.02817 0.00850 -0.00242 159 4PY 0.06090 0.04946 -0.01409 0.04118 0.02174 160 4PZ 0.14371 -0.01936 -0.04147 -0.02128 0.00041 161 5PX 0.36818 -0.14754 -0.10688 0.31397 0.18492 162 5PY 0.22526 0.48521 -0.00943 0.94471 1.10929 163 5PZ 0.53354 -0.10738 -0.20469 -0.57207 -0.55787 164 9 O 1S 0.00045 0.00393 -0.00209 -0.03052 -0.05112 165 2S -0.00167 -0.01086 0.00258 0.03361 0.06515 166 3S -0.00120 -0.00904 0.03400 0.51721 0.80877 167 4PX -0.02891 0.01132 0.00555 -0.01024 0.02896 168 4PY -0.02145 -0.02694 0.00695 0.04536 0.10889 169 4PZ -0.04505 0.00075 0.00611 -0.01061 -0.06436 170 5PX -0.09048 0.03537 0.02809 -0.04023 0.00892 171 5PY -0.05752 -0.11473 0.02029 0.03841 0.16736 172 5PZ -0.13226 0.02289 0.04045 0.00725 -0.07697 116 117 118 119 120 V V V V V EIGENVALUES -- 0.24209 0.26256 0.26491 0.27736 0.29660 1 1 Cu 1S -0.00623 -0.00050 0.02363 0.00141 0.00236 2 2S -0.05204 0.00642 0.01251 -0.09964 0.07477 3 3S -0.61049 1.77827 -4.16704 -6.08881 2.57985 4 4PX -0.01924 0.01627 0.00173 -0.00332 0.01616 5 4PY 0.00076 0.01663 -0.03754 -0.07295 0.02706 6 4PZ -0.01520 -0.00084 -0.03209 -0.04454 0.02290 7 5PX 0.68093 -0.61595 0.19401 0.17541 -0.68428 8 5PY -0.36397 -0.78331 1.21800 2.12441 -0.86446 9 5PZ 0.60585 0.09859 0.64221 1.14210 -0.80437 10 6PX -0.95027 -0.40134 0.19527 -0.33124 -0.33507 11 6PY 1.18023 0.21396 0.31544 0.40947 -0.29448 12 6PZ -0.64880 -0.70241 0.52887 0.55979 0.07649 13 7D 0 -0.05365 -0.03553 0.02332 0.03169 -0.00957 14 7D+1 0.02232 0.04247 -0.00962 0.01665 0.00443 15 7D-1 -0.01971 -0.02425 -0.06791 -0.09042 -0.00988 16 7D+2 -0.07634 -0.02094 0.01492 0.04645 0.03984 17 7D-2 -0.07136 -0.01199 0.02116 0.00068 0.00170 18 8D 0 -0.02130 -0.02283 0.02439 0.00671 0.00197 19 8D+1 -0.01552 0.01191 -0.00863 -0.01127 0.01545 20 8D-1 -0.01291 0.00781 -0.00587 -0.01576 0.01714 21 8D+2 -0.02688 -0.00799 0.02034 0.02391 -0.00671 22 8D-2 -0.01717 0.01683 -0.00971 -0.00681 0.01453 23 2 Cu 1S -0.00036 0.01613 0.02821 -0.00082 0.00028 24 2S 0.00074 0.19520 0.15115 -0.00458 -0.00287 25 3S 0.15865 7.44517 1.88503 -0.06971 -0.13037 26 4PX -0.04081 0.04561 -0.03353 -0.01577 0.01649 27 4PY -0.02136 0.05311 0.03664 -0.01293 0.00883 28 4PZ -0.05577 -0.05309 0.00619 -0.02646 0.02558 29 5PX 0.78767 -0.89841 1.39653 0.42352 -0.95411 30 5PY 0.38426 -1.59232 -0.54282 0.35629 -0.56310 31 5PZ 1.05246 1.26749 -0.68298 0.76304 -1.48361 32 6PX -1.13200 0.54090 0.06838 0.95661 0.20328 33 6PY -0.63141 -1.82935 0.28300 0.57922 0.09790 34 6PZ -1.56750 0.35540 -0.07866 1.40100 0.20538 35 7D 0 0.06104 -0.01642 -0.03020 -0.00437 -0.09975 36 7D+1 -0.00469 -0.04205 0.03539 -0.04923 0.01500 37 7D-1 -0.02212 0.00880 0.02691 0.07752 0.02392 38 7D+2 -0.00566 0.02839 -0.03441 -0.05744 0.01929 39 7D-2 -0.04088 -0.03113 -0.06606 0.03580 0.05432 40 8D 0 0.01371 -0.01358 -0.00572 0.00875 -0.02461 41 8D+1 -0.00201 -0.03606 0.02943 -0.01791 0.00354 42 8D-1 -0.00323 -0.01174 0.03961 0.02069 0.00915 43 8D+2 -0.00366 0.00793 0.00399 -0.02116 0.00250 44 8D-2 -0.00953 -0.01079 -0.03689 0.00668 0.01353 45 3 Cu 1S 0.00712 -0.00013 0.02319 -0.00407 -0.00089 46 2S 0.05261 0.00623 0.01768 0.09423 -0.06980 47 3S 0.45364 1.63559 -3.72135 6.29704 -2.69293 48 4PX -0.00353 0.00339 0.03552 -0.06237 0.02107 49 4PY -0.01655 0.00717 -0.01088 0.03370 -0.00421 50 4PZ -0.01754 -0.02070 0.02254 -0.05143 0.03226 51 5PX 0.07109 -0.12014 -0.73776 1.62562 -0.66869 52 5PY 0.86654 -0.42437 0.45852 -1.03475 0.05130 53 5PZ 0.46650 0.86372 -0.84061 1.56380 -1.21195 54 6PX 0.21597 0.32229 -0.41727 0.76231 0.08711 55 6PY -1.58212 0.66060 -0.03885 -0.13809 0.16736 56 6PZ -0.31886 0.37108 -0.37703 0.09320 -0.42412 57 7D 0 0.05332 0.00763 -0.00756 0.01244 -0.01769 58 7D+1 -0.02238 0.01062 -0.03641 0.05363 0.02755 59 7D-1 0.02251 0.00360 -0.00676 -0.03693 -0.02429 60 7D+2 0.07812 -0.06070 -0.02428 0.04683 0.00096 61 7D-2 0.07444 -0.01735 0.05346 -0.07548 -0.00278 62 8D 0 0.02004 0.02505 -0.01426 0.00799 -0.01748 63 8D+1 0.00848 0.00872 -0.00941 0.02630 -0.02382 64 8D-1 0.02448 -0.01141 0.01617 -0.01590 0.00255 65 8D+2 0.01860 -0.00989 0.01338 -0.00468 -0.00366 66 8D-2 0.02247 -0.01197 0.01613 -0.01192 0.00057 67 4 Cu 1S -0.02245 -0.00064 -0.02097 0.01364 0.01602 68 2S -0.07983 0.00188 -0.11087 0.17276 0.20705 69 3S 2.89780 0.48358 3.06440 5.38472 6.39688 70 4PX -0.00428 -0.01967 -0.03272 0.02541 0.04492 71 4PY 0.07335 0.02107 -0.06015 -0.04391 -0.00729 72 4PZ 0.03154 0.02674 0.00824 0.05117 0.09009 73 5PX -0.38733 -0.00251 0.78890 -0.48093 -1.51989 74 5PY -2.20532 -1.55428 0.99131 1.75927 -0.96783 75 5PZ -0.76515 -0.32019 -0.48502 -0.88965 -2.57732 76 6PX -0.47210 0.02773 0.27788 0.08211 -0.45902 77 6PY 2.91781 0.58526 0.30819 0.87664 0.12643 78 6PZ 1.22294 0.35133 -0.26012 -0.51027 -0.96247 79 7D 0 0.00604 -0.02818 0.04782 0.00503 0.04930 80 7D+1 0.00113 -0.02735 -0.02765 0.03332 0.05457 81 7D-1 0.02818 0.07608 0.05870 0.04468 0.00615 82 7D+2 -0.00297 0.04996 0.00312 -0.03717 0.01922 83 7D-2 0.06364 0.02568 -0.01659 -0.03275 0.04425 84 8D 0 -0.00062 -0.02279 0.00187 -0.00051 0.01298 85 8D+1 0.01232 -0.01385 -0.01866 0.00343 0.03026 86 8D-1 0.01888 0.02215 0.00724 0.00482 -0.00236 87 8D+2 -0.01312 0.00717 -0.04040 -0.01343 -0.00034 88 8D-2 0.04675 0.03501 -0.00460 -0.02106 0.02379 89 5 Cu 1S 0.00052 0.01189 0.00605 -0.00100 0.00049 90 2S -0.00092 -0.02448 -0.05120 -0.00320 -0.00129 91 3S -0.19140 -4.95904 -4.75735 0.08106 -0.18788 92 4PX 0.01136 -0.05157 -0.05410 0.01986 0.00795 93 4PY 0.00999 0.02305 0.04696 0.01111 0.00635 94 4PZ 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0.00016 0.01860 0.00536 -0.00139 -0.00163 134 2S 0.00049 -0.00086 0.13539 -0.01500 -0.00598 135 3S 0.07781 -6.73833 4.81310 -0.27253 0.13975 136 4PX -0.03224 0.05448 -0.04678 -0.00273 0.02999 137 4PY -0.02154 0.00081 0.02606 -0.00632 0.01798 138 4PZ -0.04680 -0.03754 0.02126 -0.01204 0.04413 139 5PX 0.64257 -1.71539 1.27052 0.52316 -1.21537 140 5PY 0.42280 -0.20454 -0.05557 0.40899 -0.76145 141 5PZ 0.91104 1.23280 -0.80468 0.96497 -1.84093 142 6PX -1.16778 -0.76319 0.38761 -0.02556 -0.52951 143 6PY -0.79014 0.05551 0.09523 -0.01050 -0.33287 144 6PZ -1.70410 0.48824 -0.22504 -0.00015 -0.81905 145 7D 0 -0.06402 -0.02805 0.00483 -0.04377 0.06581 146 7D+1 0.01923 0.04529 0.01005 -0.00735 -0.05518 147 7D-1 -0.00112 -0.04672 0.00390 0.03388 0.05408 148 7D+2 0.02599 -0.09562 -0.00007 -0.01315 -0.07039 149 7D-2 0.03292 -0.01366 0.00629 0.03724 -0.00763 150 8D 0 -0.01145 -0.00552 0.01812 -0.03339 0.02781 151 8D+1 0.00260 0.01626 -0.01251 0.00573 -0.01194 152 8D-1 0.00121 0.00145 0.00699 0.00844 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-0.02690 0.09072 -0.09133 0.10226 121 122 123 124 125 V V V V V EIGENVALUES -- 0.30067 0.30852 0.42140 0.43056 0.53780 1 1 Cu 1S 0.00462 0.01114 -0.02757 -0.00895 -0.00748 2 2S 0.05187 -0.03847 -0.03258 -0.01592 0.00433 3 3S 1.20819 -3.07478 2.16123 0.83327 0.08030 4 4PX -0.00489 -0.01403 0.00601 -0.00742 -0.00282 5 4PY 0.01988 -0.02922 0.01891 0.00401 0.00175 6 4PZ 0.00685 -0.03115 0.00553 -0.00730 0.00164 7 5PX 0.47019 0.22384 -0.13290 0.10670 0.02261 8 5PY -0.86399 0.80918 -0.78013 -0.19847 -0.06709 9 5PZ -0.11380 0.96616 -0.11342 0.04897 -0.03021 10 6PX -0.01337 0.30329 -0.16419 -0.54868 -0.27459 11 6PY -0.08199 0.27292 -0.35601 -0.23783 0.22542 12 6PZ -0.06765 0.26819 0.21989 -0.56109 -0.21721 13 7D 0 0.00021 -0.03689 -0.02794 0.01871 0.02578 14 7D+1 -0.02444 -0.03368 0.00830 -0.00993 0.00505 15 7D-1 -0.01307 -0.02812 0.01048 -0.03590 0.01355 16 7D+2 -0.05677 0.04044 -0.04116 0.01238 0.00809 17 7D-2 -0.04478 -0.02066 0.01498 -0.00481 -0.00078 18 8D 0 -0.01012 -0.00009 0.00296 -0.02071 -0.03514 19 8D+1 -0.00138 0.00349 0.00022 0.00609 -0.00331 20 8D-1 0.00823 -0.01228 -0.00182 0.03857 -0.00850 21 8D+2 -0.02262 0.00645 0.01161 -0.02680 -0.01979 22 8D-2 -0.00555 0.00423 -0.01098 0.00625 0.00293 23 2 Cu 1S -0.01447 0.03147 -0.01671 0.00184 -0.05881 24 2S -0.01373 0.31916 -0.00838 0.00422 -0.14476 25 3S 2.33642 7.78556 1.87045 -0.06232 0.43658 26 4PX -0.02335 0.04992 0.00986 0.00422 -0.00089 27 4PY 0.02876 0.06547 0.01256 0.00287 -0.01125 28 4PZ 0.00291 -0.06140 -0.01176 0.00658 0.00537 29 5PX 1.27631 -1.73835 -0.18532 -0.01971 0.00794 30 5PY -1.83700 -1.42477 -0.70701 -0.00858 -0.00222 31 5PZ -0.08154 1.75503 0.42488 -0.06083 -0.00399 32 6PX -0.23979 -0.71115 -0.65868 -0.09544 0.54270 33 6PY -0.31828 -0.53104 0.28545 -0.04070 -0.46169 34 6PZ 0.37742 0.72729 0.35148 -0.15276 -0.16069 35 7D 0 -0.02551 0.02651 0.01010 -0.02311 -0.00286 36 7D+1 0.06728 0.01296 -0.03651 -0.00938 0.00810 37 7D-1 -0.04194 -0.03953 -0.03102 0.03018 0.04921 38 7D+2 -0.10931 -0.02169 0.00959 -0.01796 0.03437 39 7D-2 -0.01009 0.07229 0.03865 0.02287 -0.03438 40 8D 0 -0.01541 0.00989 -0.01248 0.02081 -0.00606 41 8D+1 0.00438 -0.00304 0.01351 0.01056 -0.02624 42 8D-1 -0.02248 -0.00335 0.00351 -0.02787 -0.06621 43 8D+2 -0.03521 0.00662 -0.01668 0.01745 -0.04228 44 8D-2 -0.00821 0.01891 -0.02298 -0.02127 0.03219 45 3 Cu 1S 0.00459 0.01030 -0.02637 0.00940 -0.00807 46 2S 0.05563 -0.04065 -0.02976 0.01360 0.00382 47 3S 1.43798 -2.93755 2.04650 -0.89449 0.05435 48 4PX -0.01729 0.02949 -0.00840 -0.00077 -0.00327 49 4PY 0.01548 -0.00148 0.00972 -0.01002 0.00144 50 4PZ -0.00921 0.03340 -0.01617 -0.00445 0.00080 51 5PX 0.66543 -0.96512 0.29387 -0.08643 0.05733 52 5PY -0.83500 0.03423 -0.49199 0.22895 -0.03786 53 5PZ 0.12597 -0.80900 0.52807 -0.03369 0.02384 54 6PX 0.11520 -0.16706 -0.13129 -0.31156 -0.02167 55 6PY -0.01585 -0.02952 -0.31781 -0.31425 0.38431 56 6PZ 0.06363 -0.44345 0.24192 -0.69572 0.14050 57 7D 0 -0.06491 -0.00113 0.01295 0.01418 -0.00259 58 7D+1 0.01061 -0.06641 0.02556 0.02118 0.01774 59 7D-1 -0.03488 0.00972 -0.03806 -0.00523 0.01160 60 7D+2 -0.01546 -0.00531 -0.01782 0.00864 0.01913 61 7D-2 -0.02569 -0.02172 -0.02262 -0.02848 0.01225 62 8D 0 -0.00701 0.00392 -0.00602 -0.01156 0.00552 63 8D+1 0.01279 -0.00760 -0.00825 -0.02887 -0.01130 64 8D-1 -0.01576 0.00262 0.01617 0.01840 -0.02042 65 8D+2 -0.00479 -0.00808 0.00206 -0.00783 -0.02292 66 8D-2 -0.01687 0.00797 -0.00024 0.03348 -0.02129 67 4 Cu 1S -0.00316 -0.01866 0.00473 0.08290 0.05168 68 2S -0.09396 -0.19823 -0.00743 0.29366 0.16158 69 3S -4.14660 -3.13250 -1.98575 -5.63771 -1.55223 70 4PX -0.04614 -0.01102 0.00188 0.01113 0.01084 71 4PY 0.07557 -0.01567 0.02350 0.04716 0.02852 72 4PZ -0.02911 -0.07357 -0.00902 -0.00783 -0.00017 73 5PX 1.31446 -0.20659 0.29048 0.54688 0.25689 74 5PY -1.80255 0.26501 -1.02974 0.51784 0.24995 75 5PZ 0.48866 1.95701 0.11042 0.23475 0.10508 76 6PX 0.36965 0.01854 0.66368 1.01661 0.17178 77 6PY -0.67863 -0.17572 -0.83559 1.12805 0.32046 78 6PZ 0.33486 0.69370 -0.63816 1.25774 0.62013 79 7D 0 0.05208 -0.04320 -0.01520 -0.01516 -0.03216 80 7D+1 -0.01737 0.04678 0.03610 0.04248 0.01967 81 7D-1 0.01393 0.06196 0.01504 0.04803 0.02505 82 7D+2 -0.00735 0.02926 -0.02108 -0.00830 -0.03685 83 7D-2 0.05416 0.00324 -0.03149 0.06755 0.09465 84 8D 0 0.01141 -0.01576 0.01341 0.04995 0.08295 85 8D+1 -0.01294 0.00009 -0.02344 -0.02338 -0.02852 86 8D-1 0.01414 0.01281 0.02740 -0.00439 -0.04827 87 8D+2 0.03017 -0.00335 -0.01852 0.07388 0.08433 88 8D-2 0.00325 -0.01174 0.00547 -0.10018 -0.17255 89 5 Cu 1S 0.00888 0.02162 0.02550 0.00046 -0.03329 90 2S -0.00935 0.18233 0.10621 0.00140 -0.11728 91 3S -1.27245 3.39039 -0.83900 -0.00023 0.90242 92 4PX -0.01138 0.05560 0.01079 -0.00359 -0.00663 93 4PY 0.00339 -0.00139 0.01344 -0.00233 -0.00316 94 4PZ 0.00778 -0.03666 -0.01348 -0.00535 0.00578 95 5PX 0.52899 -1.53027 0.02914 0.17275 -0.07035 96 5PY -0.62399 -0.28153 -0.21648 0.10437 0.00672 97 5PZ -0.14008 1.14310 0.08210 0.24499 0.04719 98 6PX 0.27514 -0.22694 -0.06205 -0.04270 -0.28191 99 6PY 0.17006 0.24943 0.59436 -0.03906 -0.39862 100 6PZ -0.28296 0.03708 -0.22114 -0.07086 0.36388 101 7D 0 0.00940 0.01834 -0.00535 -0.03311 -0.02531 102 7D+1 0.00641 -0.07038 -0.03772 0.01642 0.04579 103 7D-1 0.04268 -0.01841 -0.05302 -0.01162 0.01299 104 7D+2 0.04358 0.05320 -0.02024 0.02385 -0.04174 105 7D-2 -0.01358 0.04566 0.03116 0.01070 -0.04607 106 8D 0 0.01811 0.00206 0.01081 0.03772 0.02550 107 8D+1 0.00379 -0.01982 0.03817 -0.01474 -0.05820 108 8D-1 -0.01275 -0.00540 0.04866 0.00650 -0.02165 109 8D+2 0.00107 0.01234 0.02044 -0.02122 0.04446 110 8D-2 0.03696 0.00802 -0.01962 -0.01503 0.05251 111 6 Cu 1S -0.00432 -0.01852 0.00057 -0.08560 0.04905 112 2S -0.10543 -0.20866 -0.01983 -0.30195 0.15258 113 3S -4.49678 -3.68384 -1.68162 5.74030 -1.43853 114 4PX -0.02066 0.06447 0.00003 0.00573 -0.00504 115 4PY 0.09474 0.03377 0.02092 -0.03788 0.01810 116 4PZ 0.00590 0.03587 -0.01125 0.03434 -0.02333 117 5PX 0.77939 -1.87410 0.39345 0.15701 -0.07027 118 5PY -2.26518 -0.82038 -0.95038 -0.06904 0.05276 119 5PZ -0.26260 -0.50861 0.31186 0.76671 -0.35186 120 6PX 0.08200 -0.55023 1.10518 1.00576 -0.52966 121 6PY -0.87141 -0.57660 -0.51909 0.15102 -0.10749 122 6PZ -0.03119 -0.09737 0.06774 1.69712 -0.43242 123 7D 0 0.01380 0.05588 -0.01437 -0.07504 0.07283 124 7D+1 0.01724 0.02774 0.03272 -0.05577 0.03912 125 7D-1 -0.03074 0.03875 0.01810 0.01275 -0.05885 126 7D+2 0.04437 0.01059 -0.02402 -0.00874 -0.00397 127 7D-2 0.05621 -0.05354 -0.03418 0.00211 0.00285 128 8D 0 0.00808 -0.00126 -0.00728 0.08117 -0.14149 129 8D+1 -0.01287 0.00087 0.01451 0.05096 -0.07253 130 8D-1 0.01554 0.00148 -0.02541 -0.09745 0.12987 131 8D+2 0.03002 0.00182 0.03063 -0.03817 0.01428 132 8D-2 0.00643 -0.02394 -0.00328 -0.00236 0.01615 133 7 Cu 1S 0.03991 0.00558 -0.01623 0.00140 -0.00953 134 2S 0.29751 0.05841 -0.07519 0.00753 -0.05595 135 3S 4.84911 1.23501 -1.40704 0.01973 0.86590 136 4PX -0.07843 -0.00347 0.00685 0.00063 0.00234 137 4PY 0.03096 0.01727 -0.02026 0.00213 -0.01149 138 4PZ 0.04092 -0.00431 0.00411 0.00250 0.00347 139 5PX 1.95704 -0.32670 -0.22660 0.11336 0.09708 140 5PY -1.18973 -0.49311 -0.13029 0.05639 -0.05737 141 5PZ -0.84534 0.40098 0.20399 0.12597 -0.03871 142 6PX 0.55817 -0.03132 -0.27303 -0.15477 0.27936 143 6PY -0.43788 0.30674 -0.29161 -0.07788 -0.47056 144 6PZ -0.20470 -0.09842 0.28097 -0.24300 0.00021 145 7D 0 -0.02537 -0.01195 0.00942 0.00452 0.03369 146 7D+1 -0.02462 0.08543 -0.01643 -0.01111 -0.02732 147 7D-1 0.02559 0.02986 0.03426 0.01728 -0.01829 148 7D+2 0.01660 -0.05312 0.04676 -0.01857 0.02624 149 7D-2 -0.05251 -0.04443 -0.00619 0.00302 0.06643 150 8D 0 -0.01462 0.01106 -0.02245 0.00255 -0.04761 151 8D+1 -0.01034 0.02811 0.01407 0.01663 0.03286 152 8D-1 0.00413 0.00742 -0.03617 -0.02876 0.01762 153 8D+2 -0.00072 -0.00728 -0.05707 0.02675 -0.03943 154 8D-2 -0.02397 0.01116 -0.01305 -0.01122 -0.08829 155 8 C 1S 0.00430 -0.05803 0.01684 0.00046 -0.05895 156 2S -0.01374 0.07352 -0.00782 0.00184 -0.00393 157 3S -0.16506 1.38544 -0.47563 -0.01589 2.46941 158 4PX -0.14961 0.00467 0.70352 -0.48271 -0.12252 159 4PY 0.06285 -0.02084 -0.28862 -0.26948 -1.02342 160 4PZ 0.08157 0.00048 -0.38092 -0.68756 0.49281 161 5PX -0.05229 0.25258 -1.44051 1.29800 0.08479 162 5PY 0.68628 0.05950 0.76715 0.75277 0.51400 163 5PZ -0.22866 -0.25067 0.73086 1.84848 -0.26027 164 9 O 1S -0.03406 0.00748 -0.01111 -0.00049 0.08857 165 2S 0.04306 -0.01639 0.01420 -0.00025 -0.24912 166 3S 0.54863 -0.10871 0.21491 0.01153 -0.78146 167 4PX 0.02237 -0.02885 0.10596 -0.00009 -0.00527 168 4PY -0.01891 -0.11600 -0.00531 0.00179 -0.28020 169 4PZ -0.00640 0.06835 -0.06785 0.00231 0.11516 170 5PX 0.06059 -0.06846 0.13093 -0.17883 -0.16263 171 5PY 0.05102 -0.15453 -0.00149 -0.09727 -1.02617 172 5PZ -0.06439 0.11799 -0.09747 -0.26258 0.52496 126 127 128 129 130 V V V V V EIGENVALUES -- 0.62702 0.64173 0.66025 0.66378 0.66578 1 1 Cu 1S -0.10728 -0.08781 -0.05538 0.07650 0.11783 2 2S -0.22106 -0.11984 -0.10843 0.13728 0.21739 3 3S 1.57961 2.16879 1.11010 -0.83226 -1.61331 4 4PX 0.00207 0.00006 -0.00149 -0.00520 -0.00125 5 4PY 0.00158 0.00543 -0.00732 -0.00252 0.00406 6 4PZ -0.00101 0.00736 -0.00348 0.00318 -0.00449 7 5PX -0.13438 -0.19781 -0.00733 0.01698 0.23219 8 5PY -0.26899 -0.45113 -0.10650 0.24998 0.24592 9 5PZ -0.10830 -0.44423 -0.01562 0.09251 0.23146 10 6PX 0.12995 -0.02891 0.17908 0.11066 0.42460 11 6PY -0.50342 -0.11908 -0.26857 -0.11396 0.07855 12 6PZ -0.19861 0.21788 -0.13053 0.34594 0.29133 13 7D 0 -0.02103 0.09388 0.01734 0.10241 -0.04530 14 7D+1 0.05067 0.11756 0.08061 -0.01891 0.09914 15 7D-1 -0.12395 0.14130 0.04670 0.00211 -0.08931 16 7D+2 0.02512 -0.07689 0.12333 0.11649 0.02717 17 7D-2 -0.01528 0.08837 -0.09130 -0.13625 0.03248 18 8D 0 0.00198 -0.12842 -0.03281 -0.13161 0.07471 19 8D+1 -0.05857 -0.15241 -0.11066 0.02279 -0.16971 20 8D-1 0.18978 -0.16129 -0.05494 -0.01217 0.10634 21 8D+2 -0.03835 0.10741 -0.18694 -0.14731 -0.02462 22 8D-2 0.03153 -0.10597 0.14769 0.20448 -0.05809 23 2 Cu 1S 0.03253 0.00098 0.01934 -0.08436 0.04739 24 2S 0.04447 -0.00063 0.02890 -0.14223 0.04287 25 3S -2.02989 -0.14535 -0.39741 1.74254 -1.31836 26 4PX 0.00382 0.00912 -0.00112 0.00648 0.00624 27 4PY -0.00473 0.00405 0.00013 -0.00853 -0.01846 28 4PZ -0.00187 0.01223 0.00123 -0.00129 0.00282 29 5PX -0.34610 -0.34262 0.22255 -0.31150 0.08697 30 5PY 0.32586 -0.15312 0.11532 0.06816 0.48140 31 5PZ 0.16714 -0.44175 0.09608 0.25975 -0.26851 32 6PX -0.86806 -0.27662 0.10415 -0.49557 -0.10269 33 6PY 0.59863 -0.07085 -0.07764 0.38922 0.48105 34 6PZ 0.37461 -0.26785 -0.12739 0.18770 -0.11559 35 7D 0 -0.10388 0.16623 0.07139 -0.00638 -0.08782 36 7D+1 0.03081 -0.10259 -0.05883 0.11830 -0.18030 37 7D-1 0.03421 0.08542 -0.01292 0.04971 -0.06458 38 7D+2 -0.04701 -0.13961 -0.01070 -0.06267 0.03135 39 7D-2 -0.17148 -0.06098 -0.01506 -0.06661 -0.06990 40 8D 0 0.16053 -0.23918 -0.07444 0.00925 0.12658 41 8D+1 -0.05510 0.14611 0.09248 -0.18072 0.28138 42 8D-1 -0.06294 -0.12227 0.00365 -0.07674 0.11543 43 8D+2 0.07415 0.20071 0.02072 0.09413 -0.04409 44 8D-2 0.26943 0.09027 -0.00085 0.08520 0.09120 45 3 Cu 1S -0.11412 0.07603 0.05840 0.09255 0.10525 46 2S -0.22665 0.09521 0.11636 0.17185 0.19525 47 3S 1.75507 -1.97558 -1.19313 -1.12322 -1.31006 48 4PX -0.00008 0.00761 -0.00228 -0.00587 0.00206 49 4PY 0.00141 -0.00011 0.00452 -0.00028 0.00514 50 4PZ -0.00369 0.00437 -0.00669 0.00241 0.00046 51 5PX 0.17766 -0.41896 -0.03945 -0.14400 -0.14623 52 5PY -0.10705 0.04193 0.04498 0.15943 -0.01847 53 5PZ 0.33399 -0.46689 -0.10022 -0.16387 -0.32948 54 6PX 0.33996 0.20004 -0.22846 -0.29321 -0.04220 55 6PY -0.34095 0.13751 0.28036 -0.21461 -0.29476 56 6PZ 0.18592 -0.02182 -0.08298 -0.12269 -0.45037 57 7D 0 0.01096 -0.06702 0.03895 -0.09842 0.06584 58 7D+1 -0.01947 -0.22532 0.00919 -0.03592 -0.00786 59 7D-1 0.01161 0.01813 -0.21235 0.08768 0.07330 60 7D+2 -0.10797 -0.07553 -0.04447 0.05837 -0.11249 61 7D-2 0.05325 -0.03358 0.02535 0.03167 0.03140 62 8D 0 0.01164 0.07412 -0.07814 0.13912 -0.11093 63 8D+1 0.04034 0.28797 -0.02718 0.03536 -0.01794 64 8D-1 -0.02057 -0.02700 0.31422 -0.11139 -0.10569 65 8D+2 0.14921 0.08422 0.06032 -0.07524 0.16862 66 8D-2 -0.09693 0.05003 -0.03405 -0.02279 -0.03452 67 4 Cu 1S 0.01396 -0.00152 0.13603 0.03855 0.00356 68 2S 0.01418 0.04908 0.24883 0.05627 0.06787 69 3S -1.39572 0.76743 -3.13155 0.05489 0.28823 70 4PX 0.00165 0.00990 -0.01043 -0.00888 0.00970 71 4PY 0.00308 -0.00035 0.01030 -0.01327 0.00864 72 4PZ -0.00680 0.01057 -0.00617 -0.00340 0.00536 73 5PX -0.20257 -0.35984 0.52215 0.00176 0.06968 74 5PY -0.07475 -0.29004 0.05936 0.20654 0.27927 75 5PZ 0.22929 -0.45885 0.39684 0.16439 -0.17424 76 6PX -0.25527 -0.27601 -0.02974 0.08028 -0.08096 77 6PY -0.21659 -0.41177 -0.68529 -0.19224 -0.23042 78 6PZ -0.07262 -0.21105 0.49683 -0.12975 0.03263 79 7D 0 0.14925 -0.03955 0.01566 0.04085 0.03786 80 7D+1 -0.10542 0.10371 0.07516 0.00795 0.13689 81 7D-1 0.15127 -0.02697 -0.04367 -0.11527 0.08515 82 7D+2 -0.08893 -0.04051 -0.07719 0.06426 0.12469 83 7D-2 0.04161 -0.12128 0.08678 0.13687 0.04827 84 8D 0 -0.21151 0.05961 -0.01646 -0.06470 -0.03556 85 8D+1 0.16596 -0.12669 -0.13170 -0.01256 -0.19767 86 8D-1 -0.22656 0.02928 0.05139 0.18288 -0.13931 87 8D+2 0.14522 0.07200 0.13832 -0.08988 -0.20195 88 8D-2 -0.05158 0.18988 -0.13961 -0.20921 -0.08100 89 5 Cu 1S -0.18641 -0.01295 -0.00025 0.05452 -0.02332 90 2S -0.31602 -0.02100 -0.01137 0.13731 -0.07366 91 3S 3.34105 0.25047 -0.06561 -0.30737 0.82612 92 4PX 0.01084 0.00393 0.00031 0.00590 -0.00923 93 4PY 0.00429 0.00202 0.00266 -0.00690 -0.00082 94 4PZ -0.00945 0.00372 0.00484 0.00004 0.00602 95 5PX -0.75305 -0.14379 0.09961 -0.09653 -0.01214 96 5PY 0.38222 -0.01405 0.00051 0.13673 0.23169 97 5PZ 0.37727 -0.09945 0.02109 0.02969 -0.09543 98 6PX -0.25745 0.18640 0.13017 0.22229 -0.18181 99 6PY 0.44552 0.16280 0.09403 -0.00736 0.17224 100 6PZ -0.03047 0.29722 0.26325 -0.09571 0.01528 101 7D 0 -0.02953 -0.07196 -0.11165 -0.06196 -0.02443 102 7D+1 -0.19472 0.05598 0.04639 0.01462 0.03883 103 7D-1 -0.01908 -0.08332 -0.02109 0.11323 0.00575 104 7D+2 0.09381 0.10270 0.02454 0.06128 -0.06428 105 7D-2 -0.01397 -0.01063 0.07812 -0.13245 -0.06311 106 8D 0 0.01223 0.07251 0.16128 0.08305 0.01514 107 8D+1 0.23816 -0.07348 -0.06033 -0.02758 -0.05167 108 8D-1 0.04864 0.11953 0.02598 -0.17194 -0.00413 109 8D+2 -0.11311 -0.13507 -0.03222 -0.09494 0.07645 110 8D-2 -0.04359 0.02117 -0.11290 0.18509 0.05669 111 6 Cu 1S 0.00087 0.00501 -0.14314 -0.01398 0.02658 112 2S -0.00128 -0.03996 -0.24660 -0.03422 0.10533 113 3S -0.94661 -0.93538 3.16913 1.24822 -0.20263 114 4PX 0.00514 0.00532 0.00023 0.00361 -0.00368 115 4PY 0.00248 0.00943 -0.01376 -0.01121 0.00196 116 4PZ -0.00386 0.00934 -0.01037 0.01191 -0.01206 117 5PX -0.19209 -0.35610 0.23177 -0.11767 0.05942 118 5PY -0.03772 -0.13855 0.38889 0.22022 0.21351 119 5PZ 0.28258 -0.51583 0.49549 0.07438 -0.22821 120 6PX 0.06197 -0.18382 0.09703 0.25317 0.02616 121 6PY 0.01357 0.10498 0.75037 0.17394 -0.31872 122 6PZ 0.40043 -0.43567 -0.25963 -0.02596 0.25800 123 7D 0 -0.08429 0.06037 -0.04323 0.07306 0.12663 124 7D+1 0.10521 -0.03122 -0.04240 -0.08675 0.08696 125 7D-1 -0.07343 -0.07722 0.09526 0.01284 0.14131 126 7D+2 0.18739 0.14581 0.07096 -0.01194 0.02262 127 7D-2 0.01406 0.08094 -0.11675 0.12059 0.04841 128 8D 0 0.13816 -0.10446 0.06847 -0.10333 -0.21159 129 8D+1 -0.15101 0.04217 0.09275 0.14127 -0.12423 130 8D-1 0.12186 0.09987 -0.15633 -0.01660 -0.21024 131 8D+2 -0.27878 -0.19997 -0.11880 0.02109 -0.04198 132 8D-2 -0.00532 -0.12998 0.17074 -0.19071 -0.05473 133 7 Cu 1S 0.03218 0.00183 -0.02523 0.06704 -0.14728 134 2S -0.00572 -0.00323 -0.03817 0.09415 -0.28488 135 3S -2.16672 -0.12417 0.51419 -0.86156 3.31445 136 4PX 0.00888 0.00611 0.00174 0.00661 0.00066 137 4PY -0.01276 0.00207 0.00388 -0.00587 -0.00119 138 4PZ -0.00063 0.00807 0.00471 -0.00117 -0.00102 139 5PX -0.36100 -0.32965 0.15233 -0.38402 0.44469 140 5PY 0.13661 -0.17070 0.00609 0.13549 0.12436 141 5PZ 0.23836 -0.42727 -0.04350 0.24223 -0.33645 142 6PX -0.02817 -0.50119 0.13476 -0.17962 0.27473 143 6PY 0.00070 -0.30854 0.06962 0.21075 0.33741 144 6PZ 0.11499 -0.72846 0.07570 0.10251 -0.33451 145 7D 0 0.10087 -0.17635 -0.10637 -0.06913 -0.01938 146 7D+1 0.04858 0.10824 -0.06306 -0.03483 -0.04699 147 7D-1 -0.08263 -0.09038 0.18070 -0.11846 -0.05076 148 7D+2 -0.07412 0.12481 -0.05983 -0.16707 -0.00800 149 7D-2 0.20996 0.06744 0.09410 0.03805 -0.03171 150 8D 0 -0.14786 0.25481 0.16376 0.10210 0.05570 151 8D+1 -0.06531 -0.15457 0.09106 0.08340 0.05544 152 8D-1 0.10645 0.12782 -0.27450 0.17137 0.09550 153 8D+2 0.09161 -0.17989 0.10501 0.22365 0.05928 154 8D-2 -0.29961 -0.09750 -0.14211 -0.05901 0.07812 155 8 C 1S 0.00349 -0.00020 -0.00007 -0.00473 -0.00241 156 2S -0.00106 -0.00244 -0.03725 0.02996 -0.42235 157 3S -0.17417 -0.01276 0.01043 -0.11365 -0.07345 158 4PX 0.07873 -0.02971 0.07630 0.09068 -0.03122 159 4PY 0.04050 -0.02808 0.03500 0.11695 -0.08362 160 4PZ -0.05051 -0.05657 0.16202 -0.06264 0.03427 161 5PX -0.04549 -0.08448 0.18933 -0.03799 0.07427 162 5PY 0.12175 -0.02343 0.14729 -0.07975 0.49277 163 5PZ -0.00063 -0.10504 0.19302 0.12918 -0.26380 164 9 O 1S -0.00941 -0.00073 -0.00187 -0.00274 -0.03374 165 2S 0.02371 0.00135 0.00180 0.00077 0.07200 166 3S 0.12375 0.01098 0.02708 0.02594 0.34890 167 4PX -0.00494 -0.02435 0.17046 0.42147 -0.04582 168 4PY 0.03241 -0.02418 0.12917 -0.10613 -0.41985 169 4PZ 0.02218 -0.03809 0.41005 -0.13219 0.16260 170 5PX 0.01385 0.04722 -0.26942 -0.53001 0.09167 171 5PY 0.05602 0.04124 -0.19366 0.24309 0.76203 172 5PZ -0.07648 0.06715 -0.59526 0.09675 -0.31442 131 132 133 134 135 V V V V V EIGENVALUES -- 0.69940 0.71151 0.72059 0.75266 0.76179 1 1 Cu 1S 0.05162 0.07762 -0.05109 0.03133 0.01499 2 2S 0.07751 0.12492 -0.08997 0.03182 0.00072 3 3S -1.27745 -1.47406 1.80102 -1.54551 -1.38780 4 4PX -0.00642 -0.00427 0.00041 -0.00102 -0.00067 5 4PY -0.00733 -0.00395 0.00311 -0.01013 -0.00860 6 4PZ -0.01033 -0.00576 0.00843 -0.00914 -0.00085 7 5PX 0.02215 -0.06518 0.05610 0.13409 0.38480 8 5PY 0.21052 0.28205 -0.43199 0.40289 0.30328 9 5PZ 0.40498 0.30472 -0.25692 0.30984 0.13632 10 6PX -0.15180 -0.14084 0.01081 -0.08472 -0.02680 11 6PY 0.44082 0.38774 -0.28336 0.07234 0.11158 12 6PZ -0.02328 -0.11678 0.02022 0.14144 0.14655 13 7D 0 0.09538 -0.08447 0.05785 -0.13392 -0.04174 14 7D+1 -0.01306 0.01158 -0.04451 -0.20824 0.13407 15 7D-1 0.02169 -0.06718 -0.12666 0.07682 -0.06274 16 7D+2 -0.05713 0.03958 -0.07493 -0.07516 -0.04763 17 7D-2 -0.14382 0.08215 0.02061 0.01836 -0.13417 18 8D 0 -0.15653 0.11777 -0.09810 0.21700 0.07645 19 8D+1 0.01351 -0.00999 0.06340 0.33174 -0.25837 20 8D-1 -0.04731 0.08294 0.21957 -0.14667 0.08981 21 8D+2 0.08132 -0.02865 0.09235 0.11099 0.06423 22 8D-2 0.21502 -0.11294 -0.04719 -0.04888 0.19528 23 2 Cu 1S -0.16991 -0.04212 0.00271 0.00107 0.10154 24 2S -0.23196 -0.03643 0.00335 0.00087 0.16950 25 3S 5.44564 3.14153 -0.08035 -0.06347 -2.65999 26 4PX 0.00727 0.01382 0.00243 -0.00324 -0.00075 27 4PY -0.00010 -0.00027 0.00154 -0.00222 -0.00760 28 4PZ -0.00506 -0.00922 0.00419 -0.00438 0.00367 29 5PX -0.51704 -0.21241 -0.11629 0.13130 0.20054 30 5PY -0.42137 -0.35421 -0.06181 0.07924 0.35175 31 5PZ 0.52777 0.29814 -0.19346 0.16411 -0.27905 32 6PX 0.13637 0.24561 0.10962 0.45507 0.21710 33 6PY -0.86232 -0.46391 0.05860 0.26310 0.46540 34 6PZ 0.25595 0.02289 0.13643 0.62994 -0.32402 35 7D 0 0.03764 -0.07753 -0.12140 0.02123 -0.04704 36 7D+1 -0.02926 -0.06710 -0.06615 0.06688 -0.14313 37 7D-1 -0.01339 -0.20294 0.16646 -0.11415 -0.00533 38 7D+2 0.04157 -0.18141 -0.09477 0.08859 0.07655 39 7D-2 0.06915 0.02116 0.12686 -0.05933 -0.07206 40 8D 0 -0.06842 0.09645 0.17509 -0.02815 0.09416 41 8D+1 0.00156 0.09813 0.11303 -0.11674 0.26185 42 8D-1 0.02766 0.31175 -0.26846 0.19633 0.01559 43 8D+2 -0.03277 0.26426 0.16153 -0.15576 -0.12734 44 8D-2 -0.12473 -0.06802 -0.19488 0.09770 0.13891 45 3 Cu 1S 0.05028 0.07770 0.04871 -0.03407 0.01270 46 2S 0.07536 0.12602 0.08490 -0.03678 -0.00345 47 3S -1.23139 -1.45457 -1.74714 1.57911 -1.31525 48 4PX 0.00813 0.00408 0.00780 -0.01081 0.00305 49 4PY 0.00188 0.00120 0.00190 0.00280 -0.00632 50 4PZ 0.01150 0.00644 0.00382 -0.00828 0.00452 51 5PX -0.39361 -0.37150 -0.37575 0.34915 -0.03047 52 5PY -0.05340 0.08460 0.22906 -0.11284 0.02470 53 5PZ -0.20894 -0.14888 -0.22920 0.39229 -0.49167 54 6PX -0.20339 -0.10306 -0.06978 0.18186 -0.16898 55 6PY 0.40446 0.41738 0.24338 -0.00892 0.02548 56 6PZ -0.09025 -0.05358 -0.12481 0.00946 -0.05349 57 7D 0 -0.16485 0.09988 0.07451 0.00715 -0.07885 58 7D+1 0.05923 -0.07108 0.02786 0.08224 0.04679 59 7D-1 0.04019 -0.03291 0.08312 0.18644 0.08207 60 7D+2 0.02339 -0.06346 0.05695 -0.09471 -0.15584 61 7D-2 -0.01332 0.01343 -0.10357 0.14896 -0.06345 62 8D 0 0.24679 -0.12889 -0.10210 0.01210 0.08594 63 8D+1 -0.10167 0.08340 -0.06039 -0.12266 -0.09645 64 8D-1 -0.06964 0.06590 -0.11718 -0.29901 -0.15213 65 8D+2 -0.04810 0.08498 -0.09549 0.17149 0.26348 66 8D-2 0.01590 -0.01073 0.18753 -0.24102 0.09929 67 4 Cu 1S 0.00535 0.00693 0.05836 0.03163 -0.00184 68 2S 0.02961 0.09571 0.09831 0.11462 -0.03640 69 3S 1.00009 1.05035 -0.99373 0.32014 -0.23793 70 4PX -0.00285 0.01849 0.00990 0.00828 -0.00326 71 4PY -0.00915 0.01459 0.01772 0.00967 0.01974 72 4PZ 0.00446 0.00241 -0.00934 0.00789 -0.01492 73 5PX -0.12939 -0.20926 -0.15663 -0.09911 0.12308 74 5PY -0.04765 0.08743 -0.67054 0.52893 0.13500 75 5PZ 0.01929 -0.04482 0.22322 -0.12442 0.22959 76 6PX -0.00721 0.17344 -0.06996 0.24245 0.07039 77 6PY 0.26361 0.62144 -0.83109 -0.23341 0.34257 78 6PZ 0.30821 0.38469 -0.08554 -0.12738 0.06437 79 7D 0 0.11113 0.13866 -0.07426 -0.05240 -0.08121 80 7D+1 0.14797 0.09064 0.00834 0.11674 0.01161 81 7D-1 0.00528 -0.07899 0.14942 -0.06601 0.05524 82 7D+2 -0.11596 0.01963 0.05053 -0.11069 0.03223 83 7D-2 0.00770 -0.02523 -0.03516 -0.04071 0.01060 84 8D 0 -0.19914 -0.20320 0.09591 0.07596 0.14338 85 8D+1 -0.23688 -0.15126 -0.02038 -0.16766 -0.01076 86 8D-1 0.02725 0.12702 -0.22476 0.11010 -0.08623 87 8D+2 0.18516 -0.01140 -0.06345 0.15844 -0.06543 88 8D-2 0.00029 0.01432 0.07210 0.03952 -0.02576 89 5 Cu 1S 0.13822 0.05049 0.00030 -0.00022 -0.06940 90 2S 0.27495 0.07889 0.00063 -0.00123 -0.14003 91 3S -2.53122 -1.70012 -0.01191 -0.01216 1.80635 92 4PX 0.00021 -0.01315 -0.00073 -0.00217 0.00231 93 4PY -0.00121 0.00471 -0.00035 -0.00101 -0.00268 94 4PZ 0.00041 0.00701 -0.00102 -0.00308 -0.00011 95 5PX 0.38320 0.38727 0.09804 -0.03004 -0.35811 96 5PY -0.26938 -0.25717 0.06225 -0.02514 0.25134 97 5PZ -0.15205 -0.15570 0.13316 -0.05799 0.13855 98 6PX 0.55586 0.29801 0.04770 -0.16416 -0.38966 99 6PY -0.47763 -0.58670 0.03019 -0.10581 -0.07421 100 6PZ -0.18411 0.04803 0.07062 -0.23110 0.29310 101 7D 0 -0.09536 -0.04091 0.02202 -0.17621 0.00316 102 7D+1 -0.14556 -0.04583 0.04973 0.04486 0.04689 103 7D-1 -0.11638 0.10733 -0.09629 0.00695 -0.05784 104 7D+2 -0.06514 0.09255 0.07114 0.05551 -0.10064 105 7D-2 -0.06599 -0.13076 -0.04794 0.08572 0.04284 106 8D 0 0.16533 0.07355 -0.02762 0.26878 -0.02455 107 8D+1 0.24900 0.07887 -0.08404 -0.06294 -0.08826 108 8D-1 0.16713 -0.17357 0.15813 -0.01852 0.10187 109 8D+2 0.08643 -0.14709 -0.12019 -0.07817 0.16303 110 8D-2 0.13809 0.22304 0.07446 -0.13463 -0.10627 111 6 Cu 1S 0.00864 0.00284 -0.06088 -0.03104 -0.00569 112 2S 0.03736 0.08852 -0.10154 -0.11283 -0.04942 113 3S 0.95506 1.10759 1.07095 -0.31868 -0.27682 114 4PX -0.00191 0.00047 -0.00628 0.00567 0.00419 115 4PY -0.00799 0.00360 -0.01575 -0.00033 0.02376 116 4PZ 0.00571 -0.02327 0.01509 0.01297 -0.00316 117 5PX -0.05474 -0.07539 0.03827 0.14955 -0.18414 118 5PY -0.00512 0.16815 0.59742 -0.51338 -0.09581 119 5PZ 0.12920 0.15092 -0.41776 0.16327 -0.21399 120 6PX -0.35349 -0.44895 -0.33318 -0.30292 -0.13260 121 6PY 0.03887 0.24629 0.59974 0.21252 0.22763 122 6PZ -0.19175 -0.56120 -0.50296 0.04916 -0.27087 123 7D 0 -0.03880 -0.06309 -0.05467 0.02771 0.08184 124 7D+1 0.18670 0.04693 -0.02282 -0.07680 -0.00597 125 7D-1 0.01147 0.08768 -0.05413 0.01774 0.01123 126 7D+2 -0.06538 -0.04784 -0.07609 0.16239 0.00465 127 7D-2 0.08244 0.13390 0.13337 0.03052 -0.08147 128 8D 0 0.08734 0.07932 0.05923 -0.03053 -0.14421 129 8D+1 -0.28602 -0.08536 0.04976 0.10440 0.02559 130 8D-1 -0.02461 -0.11382 0.08703 -0.03540 -0.02020 131 8D+2 0.12288 0.08869 0.10923 -0.24121 -0.01095 132 8D-2 -0.15874 -0.21102 -0.19759 -0.02801 0.13408 133 7 Cu 1S 0.17013 0.00271 0.00112 -0.00124 -0.08833 134 2S 0.30969 -0.02728 0.00193 -0.00254 -0.10180 135 3S -2.28500 -0.82472 -0.03605 0.03787 3.89215 136 4PX 0.00426 0.01353 -0.00469 -0.00372 -0.01904 137 4PY -0.01576 -0.00600 -0.00291 -0.00210 -0.00226 138 4PZ 0.00349 -0.00646 -0.00692 -0.00486 0.01448 139 5PX -0.56233 -0.43913 -0.09909 0.17458 0.86410 140 5PY 0.30395 0.26242 -0.05189 0.09558 0.00550 141 5PZ 0.26149 0.19934 -0.14370 0.23510 -0.58173 142 6PX -0.44970 -0.14303 -0.10054 0.20489 0.65145 143 6PY -0.01287 -0.19861 -0.05511 0.11769 -0.24541 144 6PZ 0.33117 0.19452 -0.13919 0.27537 -0.33329 145 7D 0 -0.01457 0.02732 0.07120 0.11593 -0.08054 146 7D+1 -0.20920 0.06310 0.02858 0.02678 -0.10642 147 7D-1 -0.06685 0.09890 -0.08206 -0.10024 -0.09645 148 7D+2 0.08766 0.05788 0.04247 0.03607 -0.05844 149 7D-2 0.03271 -0.02684 -0.06805 -0.09658 -0.03930 150 8D 0 0.01442 -0.02440 -0.08730 -0.18556 0.13859 151 8D+1 0.33609 -0.05998 -0.05015 -0.04660 0.14071 152 8D-1 0.08220 -0.15216 0.12340 0.16597 0.17421 153 8D+2 -0.16848 -0.10213 -0.07139 -0.06241 0.14070 154 8D-2 -0.04968 0.06689 0.09427 0.15669 0.06891 155 8 C 1S -0.00319 0.05638 0.00040 0.00075 0.02234 156 2S 0.06794 -0.26568 0.00978 0.00188 0.23857 157 3S -0.30351 0.62856 -0.01653 0.00753 0.41184 158 4PX 0.00459 -0.04514 0.04631 0.00397 -0.00860 159 4PY 0.08010 -0.05890 0.02534 0.00046 0.18796 160 4PZ -0.03702 0.05713 0.06633 0.00302 -0.08105 161 5PX 0.00401 0.11028 -0.20676 0.24586 0.16767 162 5PY -0.19723 -0.27019 -0.12457 0.15828 -0.07408 163 5PZ 0.07648 0.04145 -0.28409 0.37339 -0.05650 164 9 O 1S 0.00178 0.01368 0.00036 0.00030 0.00268 165 2S -0.02158 0.01172 -0.00012 -0.00093 0.05927 166 3S 0.01593 -0.34230 -0.00463 -0.00032 -0.13670 167 4PX -0.18826 0.06587 0.26447 0.11178 0.13745 168 4PY 0.06115 0.38468 0.16586 0.08219 0.48119 169 4PZ 0.09748 -0.19821 0.39047 0.17376 -0.27204 170 5PX 0.25505 -0.12674 -0.32489 -0.21362 -0.23758 171 5PY 0.00006 -0.65532 -0.20904 -0.15417 -0.74736 172 5PZ -0.16489 0.34616 -0.48072 -0.32810 0.43786 136 137 138 139 140 V V V V V EIGENVALUES -- 0.78717 0.80863 0.81650 0.83613 0.85824 1 1 Cu 1S 0.01927 -0.03856 0.08304 -0.04894 -0.08311 2 2S 0.02087 -0.08769 0.13651 -0.06800 -0.15595 3 3S -0.84061 0.41286 -2.18089 1.39234 0.92667 4 4PX -0.00974 0.00413 -0.00552 0.00149 -0.00454 5 4PY -0.00364 0.00359 -0.01436 -0.00302 0.00934 6 4PZ -0.00462 -0.00013 -0.01271 0.01041 -0.00335 7 5PX 0.05525 -0.07576 0.11993 -0.09792 0.06258 8 5PY 0.24306 -0.05364 0.49388 -0.23549 -0.22840 9 5PZ 0.16112 0.01201 0.47112 -0.32757 -0.10095 10 6PX -0.11768 -0.00701 0.17145 -0.05041 -0.20833 11 6PY 0.05070 -0.17964 0.26628 -0.22729 -0.05643 12 6PZ 0.11748 -0.06246 0.21635 0.08954 -0.17038 13 7D 0 -0.03899 0.20874 0.02859 -0.17239 0.01897 14 7D+1 0.13424 -0.09550 0.09625 0.15278 -0.06953 15 7D-1 -0.08056 -0.18350 0.03601 -0.05323 0.05141 16 7D+2 -0.02953 -0.12417 -0.15288 -0.09174 0.15032 17 7D-2 0.17116 0.11516 0.05195 -0.12629 0.05005 18 8D 0 0.06037 -0.35726 -0.06560 0.28045 -0.03036 19 8D+1 -0.22051 0.16119 -0.17809 -0.27138 0.13809 20 8D-1 0.12601 0.32337 -0.07900 0.11456 -0.08719 21 8D+2 0.07113 0.21860 0.27297 0.13356 -0.26888 22 8D-2 -0.28097 -0.20909 -0.10469 0.23140 -0.08315 23 2 Cu 1S -0.00407 -0.06773 -0.04667 0.00055 0.00020 24 2S -0.00780 -0.12443 0.00849 -0.00078 -0.00783 25 3S 0.05254 0.42717 2.92920 -0.01909 -0.90184 26 4PX -0.00207 0.00636 0.00664 0.00765 -0.01938 27 4PY -0.00147 -0.01077 0.01592 0.00357 0.01072 28 4PZ -0.00308 -0.00005 -0.01141 0.01071 0.00849 29 5PX 0.02025 -0.38408 -0.74993 -0.34107 0.29422 30 5PY 0.01367 0.20645 -0.15153 -0.16161 -0.10452 31 5PZ 0.04465 0.17957 0.58382 -0.46337 -0.15417 32 6PX 0.38734 -0.47078 -0.28349 0.14305 0.31279 33 6PY 0.21315 0.08710 -0.04244 0.11053 -0.19537 34 6PZ 0.57426 0.26356 0.24385 0.23325 -0.05142 35 7D 0 -0.01670 0.00433 0.02388 -0.14676 0.03162 36 7D+1 0.08341 0.06996 -0.12306 0.05445 -0.04372 37 7D-1 -0.10610 0.09735 -0.05572 -0.01488 0.04128 38 7D+2 0.09729 0.02181 0.06915 0.06134 0.10540 39 7D-2 -0.03638 -0.06599 0.08045 0.06539 0.05436 40 8D 0 0.01616 0.00170 -0.01939 0.21761 -0.04806 41 8D+1 -0.13808 -0.13328 0.19567 -0.07899 0.08373 42 8D-1 0.17872 -0.15641 0.10003 0.01953 -0.07464 43 8D+2 -0.15907 -0.01302 -0.08710 -0.08446 -0.18609 44 8D-2 0.06571 0.11962 -0.10699 -0.09799 -0.08149 45 3 Cu 1S -0.02631 -0.04112 0.08045 0.05425 -0.08898 46 2S -0.03272 -0.09250 0.13336 0.07559 -0.16558 47 3S 1.02238 0.44819 -2.06437 -1.45620 1.05939 48 4PX -0.00129 0.00075 0.01263 0.00736 -0.00155 49 4PY -0.00229 0.00126 -0.00297 0.00757 0.01091 50 4PZ -0.01168 -0.00482 0.01373 0.00207 -0.00189 51 5PX 0.20864 -0.02217 -0.48686 -0.33092 0.19183 52 5PY -0.09590 -0.02352 0.09448 -0.00163 -0.16227 53 5PZ 0.25768 0.08668 -0.42916 -0.28562 0.12936 54 6PX 0.18782 0.11045 -0.18511 0.02063 0.11019 55 6PY -0.01563 -0.11305 0.03811 0.19711 0.11578 56 6PZ -0.01857 0.11737 -0.32897 -0.15185 0.21040 57 7D 0 -0.16194 -0.10933 0.00090 0.00179 0.06196 58 7D+1 -0.05943 -0.00621 0.16872 -0.04685 -0.08348 59 7D-1 0.03868 -0.16319 -0.06937 -0.03961 0.03463 60 7D+2 0.14227 -0.03011 -0.05565 0.21190 0.14070 61 7D-2 -0.08035 0.27056 0.01565 0.16977 0.03975 62 8D 0 0.26041 0.18200 -0.00936 -0.01472 -0.10317 63 8D+1 0.11682 0.01055 -0.31656 0.06382 0.16184 64 8D-1 -0.07594 0.28769 0.12129 0.09729 -0.05587 65 8D+2 -0.23458 0.05911 0.08564 -0.37277 -0.25331 66 8D-2 0.12903 -0.47372 -0.03865 -0.27350 -0.06731 67 4 Cu 1S 0.03478 0.02062 -0.01353 -0.01162 0.04180 68 2S 0.15490 0.06166 -0.05517 -0.06243 0.07053 69 3S 0.47168 -0.54928 -0.33285 -1.37907 -0.78915 70 4PX 0.01565 0.00837 0.00442 -0.01059 -0.00509 71 4PY 0.00419 0.00389 0.00183 -0.00730 -0.00109 72 4PZ 0.00055 -0.00221 -0.00214 -0.01000 -0.00154 73 5PX -0.20522 -0.27066 -0.14136 0.28259 -0.04051 74 5PY 0.28065 -0.05824 0.43548 0.24906 -0.29839 75 5PZ -0.25906 0.16838 0.48561 0.41576 0.00546 76 6PX 0.09412 -0.04145 -0.04215 -0.00120 0.15591 77 6PY -0.00373 0.03013 0.12977 -0.55609 0.06133 78 6PZ 0.08026 0.06451 0.34744 -0.02674 0.04005 79 7D 0 0.05929 -0.00910 0.01572 -0.06685 0.07374 80 7D+1 -0.00595 0.04102 -0.11717 0.03735 0.08684 81 7D-1 -0.00588 0.06076 -0.00950 0.13989 0.08701 82 7D+2 0.03134 0.09642 -0.06696 -0.15929 0.06654 83 7D-2 -0.07435 -0.08042 -0.04762 -0.08441 0.03680 84 8D 0 -0.07893 0.01063 -0.04280 0.09151 -0.11836 85 8D+1 0.02344 -0.05904 0.18697 -0.08968 -0.15156 86 8D-1 0.02304 -0.10744 0.02446 -0.26151 -0.17124 87 8D+2 -0.04090 -0.14890 0.13210 0.26287 -0.06377 88 8D-2 0.11401 0.14222 0.07097 0.14116 -0.02450 89 5 Cu 1S 0.00326 -0.09229 -0.03753 -0.00077 -0.08046 90 2S 0.00727 -0.16317 -0.05076 -0.00096 -0.19854 91 3S -0.07209 1.65489 1.24212 0.05570 0.11683 92 4PX 0.00197 0.00859 0.00641 -0.00076 -0.00400 93 4PY 0.00152 0.00444 -0.01571 -0.00054 -0.01223 94 4PZ 0.00248 -0.00804 0.00193 -0.00189 0.00669 95 5PX -0.00805 -0.41203 -0.37254 0.10039 0.12464 96 5PY -0.02033 0.15612 0.09914 0.07899 0.06163 97 5PZ -0.03595 0.21089 0.21947 0.17335 -0.09204 98 6PX -0.15126 -0.14271 -0.06303 0.01786 -0.21899 99 6PY -0.10373 0.10661 -0.07928 0.01857 -0.02074 100 6PZ -0.25135 0.05421 0.06394 0.02824 0.13251 101 7D 0 -0.01333 -0.02456 0.05652 -0.05321 -0.00388 102 7D+1 -0.13312 0.01162 0.02822 0.03623 -0.05843 103 7D-1 0.21809 0.00863 0.10874 -0.01604 -0.16541 104 7D+2 -0.17560 -0.01517 0.11531 0.05090 -0.09084 105 7D-2 0.09706 -0.04834 0.03252 0.01599 0.14986 106 8D 0 0.02981 0.02845 -0.08697 0.09910 0.01590 107 8D+1 0.22380 -0.02886 -0.06998 -0.07224 0.11725 108 8D-1 -0.36910 -0.01035 -0.19873 0.03769 0.30438 109 8D+2 0.29454 0.02677 -0.18367 -0.10005 0.16815 110 8D-2 -0.16633 0.05977 -0.03197 -0.02653 -0.26047 111 6 Cu 1S -0.03444 0.02336 -0.01809 0.01105 0.04365 112 2S -0.15000 0.06539 -0.06792 0.07081 0.08525 113 3S -0.43914 -0.71348 -0.36971 1.46531 -0.69471 114 4PX -0.00480 0.00477 0.00313 -0.00655 -0.00114 115 4PY 0.00020 0.00252 0.00058 -0.00284 0.00294 116 4PZ 0.01542 -0.00755 -0.00256 -0.01671 0.00235 117 5PX 0.00379 -0.26391 -0.59967 0.29614 0.14587 118 5PY -0.42386 -0.04163 0.11153 0.16817 -0.20558 119 5PZ -0.04550 0.16667 -0.22421 0.44165 0.24304 120 6PX 0.03130 -0.09129 -0.35698 -0.22745 0.01459 121 6PY 0.07426 -0.03494 -0.05943 0.42911 -0.03598 122 6PZ 0.11162 0.01504 -0.09663 -0.28202 -0.11743 123 7D 0 0.07095 -0.00421 -0.11044 0.04933 0.04140 124 7D+1 0.01112 0.00588 -0.03441 -0.15707 0.09047 125 7D-1 -0.05944 0.12705 -0.09065 0.05651 0.08234 126 7D+2 -0.01873 0.03373 0.04504 0.00381 0.07194 127 7D-2 -0.00870 -0.06463 -0.02099 0.16454 0.06469 128 8D 0 -0.11156 0.01976 0.19290 -0.08195 -0.03078 129 8D+1 -0.03243 -0.01700 0.03913 0.29808 -0.18712 130 8D-1 0.07380 -0.20293 0.16092 -0.07280 -0.12324 131 8D+2 0.02031 -0.06286 -0.06693 0.00400 -0.11425 132 8D-2 0.00833 0.11226 0.01867 -0.27232 -0.06938 133 7 Cu 1S 0.00472 0.07452 0.04656 0.00074 -0.00091 134 2S 0.00498 0.12652 0.12154 -0.00258 0.05823 135 3S -0.18412 -1.64834 0.60477 -0.06724 0.39027 136 4PX 0.00934 -0.00144 -0.00079 0.00031 -0.00108 137 4PY 0.00525 0.00224 0.02008 -0.00083 0.01260 138 4PZ 0.01267 -0.00021 -0.00719 -0.00054 -0.00436 139 5PX 0.05992 -0.26544 -0.07719 -0.12937 0.26098 140 5PY 0.05716 -0.11494 -0.17552 -0.04989 -0.13425 141 5PZ 0.16281 0.21628 0.14192 -0.14476 -0.07716 142 6PX -0.15849 -0.19295 -0.06712 -0.19353 0.13795 143 6PY -0.07658 0.07747 0.16082 -0.09557 -0.29458 144 6PZ -0.18625 0.11034 -0.01185 -0.26768 0.00185 145 7D 0 -0.10996 -0.07602 0.02311 -0.07148 0.06173 146 7D+1 0.05783 -0.04492 -0.17389 -0.01694 0.01087 147 7D-1 -0.02773 0.02009 -0.01437 0.05123 0.09537 148 7D+2 0.06714 -0.00966 0.14625 -0.02649 0.14129 149 7D-2 0.03649 -0.13871 0.05536 0.04695 0.03409 150 8D 0 0.14043 0.10688 -0.03451 0.14572 -0.11022 151 8D+1 -0.09012 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171 5PY -0.17874 -0.11874 0.33951 0.06843 0.15862 172 5PZ -0.47028 0.09820 0.27882 0.18057 0.43827 141 142 143 144 145 V V V V V EIGENVALUES -- 0.86226 0.87216 0.87990 0.88190 0.89952 1 1 Cu 1S 0.04668 0.02234 -0.05537 0.09234 -0.04365 2 2S 0.10464 0.01704 -0.10688 0.20127 -0.10395 3 3S -1.17248 -0.74398 0.61605 -1.00196 0.31160 4 4PX -0.00236 -0.01041 -0.00894 -0.00389 -0.00655 5 4PY -0.00319 -0.00375 -0.00419 0.00736 0.01022 6 4PZ -0.00332 0.00224 0.00429 -0.00262 -0.00384 7 5PX 0.18599 0.21356 0.11201 0.19786 0.13785 8 5PY 0.02667 0.15638 -0.06417 -0.02095 -0.28913 9 5PZ 0.24713 0.10169 -0.15592 0.16726 0.17665 10 6PX 0.06008 -0.24064 -0.19761 -0.12114 -0.13858 11 6PY 0.22625 -0.02507 -0.11226 0.37146 0.13064 12 6PZ 0.14700 0.12276 0.17205 -0.04683 -0.18321 13 7D 0 0.00216 -0.04396 -0.19324 0.01897 0.10216 14 7D+1 0.03699 0.01996 -0.06417 -0.02989 0.07181 15 7D-1 0.08906 -0.00687 0.08731 0.12575 -0.03466 16 7D+2 0.00856 0.15128 0.12980 0.09274 0.10433 17 7D-2 0.10600 -0.01379 0.08575 0.05793 0.06201 18 8D 0 -0.01981 0.07986 0.35446 -0.02534 -0.19672 19 8D+1 -0.07109 -0.03410 0.13966 0.04749 -0.13501 20 8D-1 -0.16644 0.00811 -0.16001 -0.24567 0.06148 21 8D+2 -0.02091 -0.27159 -0.23635 -0.17200 -0.18573 22 8D-2 -0.19993 0.03067 -0.14498 -0.11616 -0.11421 23 2 Cu 1S -0.12275 0.00988 0.00112 -0.01430 -0.01718 24 2S -0.11279 0.01017 -0.00386 0.00225 0.05313 25 3S 3.92969 -0.27168 -0.17915 0.95126 1.76716 26 4PX 0.01543 -0.00675 0.00379 0.00278 0.01677 27 4PY 0.01737 -0.00651 0.00030 0.00877 0.00514 28 4PZ -0.01825 -0.00935 0.00673 -0.00386 -0.01350 29 5PX -0.01222 0.19118 -0.16206 -0.36697 -0.46302 30 5PY -1.09151 0.19120 -0.14660 -0.08202 -0.38805 31 5PZ 0.47814 0.24228 -0.39964 0.14459 0.48299 32 6PX -0.27425 0.27665 0.01061 0.92074 0.53311 33 6PY -0.40223 0.26558 0.32876 -0.65347 -0.75694 34 6PZ 0.39835 0.44284 0.44828 -0.17194 -0.05844 35 7D 0 -0.10283 -0.14658 -0.09440 0.04082 0.03678 36 7D+1 -0.04413 0.00368 0.01812 0.04456 -0.09337 37 7D-1 0.10053 0.06471 -0.01364 0.02490 0.05521 38 7D+2 0.04243 -0.01561 0.02656 0.05228 0.14297 39 7D-2 -0.19869 0.09857 0.00391 0.10098 0.01634 40 8D 0 0.15583 0.27670 0.13677 -0.05674 -0.05935 41 8D+1 0.09412 -0.01006 -0.03388 -0.06907 0.16627 42 8D-1 -0.19257 -0.11916 0.03414 -0.04340 -0.11850 43 8D+2 -0.11879 0.02755 -0.04859 -0.08375 -0.26644 44 8D-2 0.31857 -0.18454 -0.00165 -0.14211 -0.00584 45 3 Cu 1S 0.04651 -0.02777 -0.00105 0.10799 -0.04378 46 2S 0.10465 -0.03255 -0.01403 0.22925 -0.10507 47 3S -1.18412 0.88272 0.00536 -1.19377 0.28690 48 4PX 0.00379 0.00467 0.00586 0.00238 -0.00355 49 4PY 0.00025 -0.00169 -0.00168 0.00810 0.01219 50 4PZ 0.00353 -0.01052 -0.00688 -0.00515 0.00195 51 5PX -0.14687 0.05651 -0.14789 -0.15445 0.01757 52 5PY -0.16528 0.05454 0.07881 -0.12666 -0.36777 53 5PZ -0.21114 0.30835 0.11970 -0.13740 -0.01823 54 6PX -0.15946 0.21242 0.23536 -0.01423 0.03449 55 6PY 0.09588 -0.06971 -0.08080 0.36013 0.25387 56 6PZ -0.22259 -0.17156 -0.10839 -0.18604 0.09843 57 7D 0 0.10502 -0.09268 -0.19767 -0.03494 0.06790 58 7D+1 0.07226 0.08510 0.09999 0.07632 0.00081 59 7D-1 -0.03109 -0.11038 -0.00757 0.03182 0.09731 60 7D+2 0.06812 -0.04644 -0.12992 0.08210 0.01521 61 7D-2 0.01562 0.00671 0.12639 0.05794 0.13419 62 8D 0 -0.19472 0.16443 0.35843 0.04010 -0.12057 63 8D+1 -0.13893 -0.15159 -0.18983 -0.15425 -0.01017 64 8D-1 0.05146 0.19976 0.00895 -0.06166 -0.17779 65 8D+2 -0.13351 0.08936 0.24814 -0.14921 -0.03021 66 8D-2 -0.04081 -0.01598 -0.24258 -0.10335 -0.25158 67 4 Cu 1S 0.00920 -0.00352 -0.00523 0.04761 -0.01864 68 2S -0.16584 -0.08947 0.04231 0.07218 -0.14239 69 3S -2.74404 -0.46801 1.18680 -1.82938 -0.72548 70 4PX -0.01133 -0.01027 -0.00189 0.00467 -0.02461 71 4PY -0.00012 -0.01459 -0.00047 0.03882 -0.02800 72 4PZ -0.01761 -0.00105 0.01641 -0.00262 -0.00986 73 5PX 0.32054 0.10874 -0.19228 0.51792 0.16623 74 5PY -0.32658 -0.09850 -0.27205 0.07049 -0.97048 75 5PZ 0.85489 0.42191 -0.53036 0.05973 0.19963 76 6PX 0.26326 0.27132 -0.12758 -0.10012 -0.04527 77 6PY -0.00674 0.28308 -0.14967 0.31660 0.23528 78 6PZ 0.49974 0.00953 -0.24647 0.93819 0.14640 79 7D 0 -0.09666 -0.16233 0.01540 0.05697 0.04951 80 7D+1 -0.04874 0.06404 -0.03493 -0.04575 -0.03097 81 7D-1 -0.07221 -0.01834 0.03125 0.04869 -0.02632 82 7D+2 0.00438 0.16481 0.02838 0.08451 0.10427 83 7D-2 0.01029 0.03834 -0.05708 0.03895 0.06107 84 8D 0 0.17105 0.26945 -0.02754 -0.01711 -0.12956 85 8D+1 0.09492 -0.12356 0.07106 0.08536 0.07007 86 8D-1 0.17317 0.03176 -0.04377 -0.09820 0.10422 87 8D+2 0.03200 -0.30851 -0.05896 -0.10011 -0.21652 88 8D-2 -0.03173 -0.06147 0.14991 -0.17040 -0.03929 89 5 Cu 1S -0.01144 0.00884 0.01832 -0.05629 0.09693 90 2S 0.04042 0.01698 0.03752 -0.10880 0.27274 91 3S 0.95228 -0.12028 -0.46226 1.52167 -0.65034 92 4PX 0.00562 -0.00721 -0.00042 0.00348 0.01365 93 4PY 0.00912 -0.00353 0.00350 -0.01088 -0.00017 94 4PZ -0.00873 -0.01085 0.00003 0.00186 -0.00925 95 5PX -0.38216 0.11877 0.01677 -0.27971 -0.13247 96 5PY -0.33658 0.07798 -0.04472 0.01128 0.05481 97 5PZ 0.43078 0.11537 -0.13529 0.15982 0.07026 98 6PX -0.06304 -0.09128 0.10832 -0.35761 0.03298 99 6PY -0.09645 -0.05173 0.11399 -0.42843 -0.38883 100 6PZ 0.07664 -0.20761 -0.12189 0.43253 0.14242 101 7D 0 -0.20297 -0.21759 0.15272 0.11768 0.04371 102 7D+1 -0.05477 0.02118 0.03981 -0.01306 0.11193 103 7D-1 -0.08493 0.10701 -0.13875 -0.04005 0.15325 104 7D+2 -0.17918 0.01651 0.03155 0.09142 0.08217 105 7D-2 -0.21358 0.14021 -0.17879 0.08617 -0.04092 106 8D 0 0.35530 0.38961 -0.28779 -0.20844 -0.08047 107 8D+1 0.07089 -0.03087 -0.07055 -0.00194 -0.21114 108 8D-1 0.15027 -0.20064 0.26844 0.06052 -0.28721 109 8D+2 0.33333 -0.02484 -0.06745 -0.15697 -0.15257 110 8D-2 0.37117 -0.25759 0.32729 -0.13114 0.07833 111 6 Cu 1S 0.00678 -0.00727 -0.02053 0.04124 -0.01824 112 2S -0.15630 0.08798 -0.08086 0.04290 -0.13925 113 3S -2.55270 1.04971 -0.11854 -2.05094 -0.69062 114 4PX 0.00944 -0.00197 0.01760 -0.00063 0.00734 115 4PY 0.01236 0.00279 -0.00956 0.02927 -0.00827 116 4PZ 0.01095 -0.01438 0.01514 -0.01979 0.03568 117 5PX -0.39655 0.31419 -0.46575 -0.09411 0.25706 118 5PY -0.75214 0.44433 -0.06682 -0.15449 -0.92829 119 5PZ -0.23895 0.17525 -0.09171 -0.60563 0.34320 120 6PX -0.30484 0.11185 0.29984 -0.87696 -0.24213 121 6PY -0.33040 -0.04815 0.05630 -0.19296 0.14302 122 6PZ -0.30463 0.46970 -0.06711 -0.34501 -0.13009 123 7D 0 0.00382 -0.17686 0.02901 0.02938 0.05089 124 7D+1 -0.09358 0.10547 0.02512 -0.00279 -0.07067 125 7D-1 -0.06111 -0.10342 -0.04573 0.00688 0.03878 126 7D+2 -0.04920 0.04552 -0.09296 0.06919 0.05538 127 7D-2 -0.02143 0.06271 0.00498 0.05340 0.08571 128 8D 0 0.00944 0.31222 -0.03201 -0.15007 -0.01803 129 8D+1 0.17488 -0.17630 -0.05410 -0.01536 0.17489 130 8D-1 0.15164 0.18828 0.04815 0.08372 -0.11901 131 8D+2 0.12463 -0.08256 0.14853 -0.10730 -0.08070 132 8D-2 0.01896 -0.10336 -0.03853 -0.07841 -0.18120 133 7 Cu 1S -0.01525 0.00741 0.04725 -0.16350 0.00907 134 2S 0.08592 0.00631 0.10073 -0.34577 0.10168 135 3S 2.58155 -0.29037 -0.86069 2.96036 0.09282 136 4PX -0.02408 -0.00006 -0.00374 -0.00173 -0.00705 137 4PY 0.01398 -0.00216 -0.00060 -0.00569 0.00633 138 4PZ 0.01050 -0.00173 -0.00657 0.00106 0.00202 139 5PX 0.64913 0.24935 0.11278 0.34245 0.15608 140 5PY -0.51147 0.24434 0.19564 -0.24454 -0.19431 141 5PZ -0.20319 0.46385 0.31137 0.03090 -0.04629 142 6PX 0.29722 -0.16063 -0.53633 0.46581 0.06635 143 6PY -0.27108 -0.03095 -0.22130 -0.09797 -0.07357 144 6PZ -0.10449 -0.15343 -0.42821 -0.54820 0.00945 145 7D 0 0.05683 -0.08007 -0.16028 -0.09543 0.09340 146 7D+1 0.02496 0.07313 0.04664 -0.02814 -0.08973 147 7D-1 0.03455 -0.08625 0.06522 -0.10921 0.01427 148 7D+2 0.06625 0.08592 0.07153 -0.08116 0.14408 149 7D-2 0.06912 -0.00498 0.09173 0.04467 0.13204 150 8D 0 -0.09982 0.11008 0.25788 0.16279 -0.16181 151 8D+1 -0.02090 -0.11963 -0.08117 0.07859 0.17622 152 8D-1 -0.04524 0.14928 -0.12166 0.21494 -0.00854 153 8D+2 -0.11898 -0.13697 -0.11748 0.14827 -0.25299 154 8D-2 -0.13239 0.02457 -0.14714 -0.08869 -0.24297 155 8 C 1S 0.00583 -0.00419 -0.01497 0.05151 -0.01556 156 2S -0.53858 0.10260 0.36813 -1.27184 0.81718 157 3S 1.31967 -0.20561 -0.75824 2.62597 -1.57169 158 4PX 0.01827 0.05184 -0.07005 0.03692 0.05068 159 4PY 0.27683 0.00789 -0.06111 0.09229 0.08189 160 4PZ -0.11709 0.07038 -0.05908 -0.09109 -0.06860 161 5PX -0.06356 -0.24156 0.13773 -0.33435 -0.66150 162 5PY -0.33516 -0.09315 -0.07291 0.34600 -0.17293 163 5PZ 0.15707 -0.28147 0.06225 0.08205 0.54933 164 9 O 1S 0.00513 -0.00003 0.00264 -0.00847 0.00325 165 2S -0.06415 0.00316 -0.01142 0.03698 -0.00286 166 3S -0.13584 0.02044 0.06887 -0.24768 0.10779 167 4PX -0.02416 -0.11970 0.12388 -0.16435 -0.22742 168 4PY 0.13803 -0.07263 -0.05562 0.36389 0.13688 169 4PZ -0.04816 -0.11739 0.11885 0.00011 0.09936 170 5PX 0.07506 0.23233 -0.22208 0.36748 0.51043 171 5PY -0.04594 0.11884 0.05868 -0.47882 -0.27165 172 5PZ -0.01450 0.24495 -0.15578 -0.10545 -0.24250 146 147 148 149 150 V V V V V EIGENVALUES -- 0.95192 0.96968 0.98979 0.99537 1.04262 1 1 Cu 1S -0.15399 0.15977 0.04664 -0.00159 0.03321 2 2S -0.26013 0.29016 0.12472 0.00577 0.04813 3 3S 2.85947 -1.24806 -0.47089 -0.41361 -0.34764 4 4PX 0.00100 -0.00331 -0.00162 -0.01260 -0.00496 5 4PY 0.00620 -0.00795 -0.01043 0.00091 -0.00503 6 4PZ 0.01512 -0.00241 -0.00129 -0.01278 0.00447 7 5PX -0.01325 0.14202 -0.01059 0.21319 0.21231 8 5PY -0.71726 0.29294 0.16358 -0.01327 0.08922 9 5PZ -0.34759 0.04515 -0.03980 0.16335 -0.04319 10 6PX 0.01513 0.00395 0.04338 -0.03353 0.01958 11 6PY -0.27614 0.27142 0.10654 0.12226 0.01212 12 6PZ -0.19081 0.14986 0.07928 0.03803 0.11645 13 7D 0 0.03648 -0.05854 -0.04289 0.10351 0.02219 14 7D+1 -0.16201 -0.04704 -0.01429 0.28792 -0.00097 15 7D-1 -0.14772 0.12610 0.10642 0.02860 -0.06594 16 7D+2 0.04168 -0.07522 -0.09317 -0.01404 -0.09541 17 7D-2 0.17697 0.05778 0.07688 -0.00203 0.17136 18 8D 0 -0.10246 0.14608 0.08783 -0.20440 -0.04094 19 8D+1 0.33641 0.08222 0.03341 -0.58632 -0.00635 20 8D-1 0.32954 -0.27144 -0.20400 -0.04993 0.13579 21 8D+2 -0.11445 0.16409 0.18364 0.03538 0.21546 22 8D-2 -0.34930 -0.12418 -0.15437 0.01654 -0.37559 23 2 Cu 1S -0.00047 0.00218 0.00999 -0.00719 0.08169 24 2S -0.00058 -0.08643 0.01645 -0.01272 0.16571 25 3S 0.00101 -0.94923 0.17047 -0.02227 -0.96162 26 4PX -0.01041 -0.00200 0.00901 0.02298 -0.00148 27 4PY -0.00591 -0.00316 0.00950 -0.00929 -0.01630 28 4PZ -0.01347 0.00217 -0.01064 -0.01189 0.00881 29 5PX 0.08346 0.34007 0.13156 0.12415 0.21236 30 5PY 0.05590 0.45826 -0.15930 0.05091 0.09381 31 5PZ 0.13670 -0.41600 -0.02470 -0.10512 -0.20048 32 6PX -0.39492 0.50246 0.03754 0.11236 0.11990 33 6PY -0.23114 0.05078 0.02713 -0.03736 0.14494 34 6PZ -0.54084 -0.38192 -0.08108 -0.07432 -0.17901 35 7D 0 0.00079 0.00412 0.02466 0.09222 0.04003 36 7D+1 -0.03643 -0.04650 0.08080 0.18744 -0.03078 37 7D-1 0.03928 0.03266 0.10739 0.04963 -0.10982 38 7D+2 -0.03976 0.06614 0.04803 -0.02705 -0.02586 39 7D-2 0.01742 -0.01319 -0.04090 0.09914 0.13193 40 8D 0 0.01189 -0.02046 -0.06323 -0.18782 -0.07524 41 8D+1 0.09537 0.11308 -0.14411 -0.32270 0.11143 42 8D-1 -0.12539 -0.01062 -0.20860 -0.07974 0.22493 43 8D+2 0.11410 -0.11043 -0.11003 0.02972 0.02462 44 8D-2 -0.05838 -0.03210 0.05126 -0.22106 -0.26563 45 3 Cu 1S 0.14387 0.16184 0.06149 0.00149 0.04209 46 2S 0.23697 0.29435 0.14984 0.01102 0.06424 47 3S -2.74441 -1.26192 -0.74782 -0.48092 -0.55318 48 4PX 0.01386 0.00355 0.00560 0.00550 -0.00230 49 4PY 0.00358 -0.00358 -0.00658 0.01168 -0.00509 50 4PZ 0.00647 0.00733 0.00802 0.01298 0.00704 51 5PX -0.52014 -0.07962 -0.08420 -0.05464 0.04862 52 5PY 0.37135 0.15630 0.18554 -0.15933 0.04354 53 5PZ -0.44093 -0.28017 -0.11366 -0.21607 -0.24922 54 6PX -0.23625 -0.22655 -0.10702 -0.09458 -0.11107 55 6PY 0.11712 0.13644 0.03886 0.09029 -0.05006 56 6PZ -0.15371 -0.17178 -0.12464 -0.04644 -0.05903 57 7D 0 -0.05573 0.05036 0.05624 0.04627 0.07321 58 7D+1 0.15327 0.06551 0.10407 0.23092 0.04757 59 7D-1 0.14788 -0.10082 -0.09963 0.16203 -0.15607 60 7D+2 -0.03743 0.07876 0.05207 -0.09916 -0.02965 61 7D-2 -0.16687 -0.09217 -0.07280 0.07170 0.10289 62 8D 0 0.09583 -0.12259 -0.11247 -0.08442 -0.16657 63 8D+1 -0.33966 -0.14681 -0.20225 -0.46746 -0.11414 64 8D-1 -0.27470 0.21373 0.20251 -0.32877 0.34271 65 8D+2 0.07638 -0.15065 -0.10079 0.21355 0.06852 66 8D-2 0.37122 0.21185 0.14685 -0.13765 -0.21563 67 4 Cu 1S 0.01686 -0.02592 -0.02115 0.01758 -0.03908 68 2S -0.10220 0.07598 -0.08651 0.07289 -0.11541 69 3S -2.31202 2.78808 0.11632 0.31922 0.22376 70 4PX -0.00137 0.02641 -0.01228 0.00769 0.00876 71 4PY -0.00411 0.00374 -0.01369 0.00001 0.01005 72 4PZ -0.01863 0.02510 -0.01346 0.00067 -0.01658 73 5PX 0.08455 -0.31881 0.12017 -0.00212 -0.09336 74 5PY -0.96425 -0.02145 0.27393 -0.14656 -0.34801 75 5PZ 0.64938 -0.59735 0.19001 -0.15286 0.15473 76 6PX -0.07812 -0.00069 0.03555 0.13351 0.04148 77 6PY -0.34688 0.26175 -0.00080 0.01894 0.02883 78 6PZ 0.21306 -0.25884 0.01601 -0.02962 -0.15108 79 7D 0 0.03298 -0.00237 0.03152 0.00948 0.01811 80 7D+1 0.00717 -0.06153 0.18311 0.04145 0.01976 81 7D-1 0.03943 0.10512 0.14187 -0.00628 -0.12725 82 7D+2 -0.10660 0.11899 -0.09769 0.03404 -0.01386 83 7D-2 -0.02550 0.01710 0.00740 -0.03176 0.10024 84 8D 0 -0.07985 -0.03558 -0.06078 -0.01123 -0.04848 85 8D+1 -0.03358 0.09272 -0.35099 -0.10107 -0.03424 86 8D-1 -0.10114 -0.20223 -0.26416 0.00214 0.26453 87 8D+2 0.24115 -0.31322 0.19605 -0.06387 -0.01112 88 8D-2 0.08646 -0.00441 -0.01317 0.08284 -0.17441 89 5 Cu 1S -0.00614 0.21324 0.05584 0.04041 0.08230 90 2S -0.01085 0.42064 0.08900 0.04011 0.15703 91 3S 0.07020 -2.71988 -0.34056 -0.95744 -0.26157 92 4PX 0.00109 -0.01978 0.00012 -0.00721 0.00858 93 4PY 0.00022 0.00217 0.00478 -0.00349 -0.01566 94 4PZ 0.00100 0.01263 -0.00190 0.00626 0.00024 95 5PX 0.13086 0.60453 0.03786 0.33288 -0.04535 96 5PY 0.09848 0.06172 -0.14878 -0.07350 0.10195 97 5PZ 0.22101 -0.43538 0.05233 -0.19084 0.00598 98 6PX 0.20768 0.37288 0.06352 0.08745 0.00877 99 6PY 0.14363 -0.30578 -0.01616 -0.02490 -0.00237 100 6PZ 0.31750 -0.12582 -0.00862 -0.04089 0.01145 101 7D 0 -0.11568 -0.07043 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0.34795 0.34042 0.00912 -0.01145 0.10007 122 6PZ -0.19426 -0.07877 -0.05952 -0.12142 -0.03183 123 7D 0 0.05913 0.05693 0.04972 -0.00494 0.05158 124 7D+1 -0.10480 -0.04839 0.23455 0.00220 -0.03331 125 7D-1 0.04921 0.05718 0.03630 0.06128 -0.06522 126 7D+2 -0.00277 0.14231 -0.01045 -0.01496 -0.07227 127 7D-2 0.01953 -0.03547 -0.03783 0.00063 0.11530 128 8D 0 -0.14952 -0.10960 -0.09310 0.01417 -0.09238 129 8D+1 0.24465 0.11408 -0.44440 -0.01756 0.09798 130 8D-1 -0.08417 -0.20130 -0.06366 -0.13650 0.09182 131 8D+2 0.00211 -0.29522 0.02807 0.03911 0.13727 132 8D-2 -0.05545 0.03924 0.06821 0.01592 -0.23881 133 7 Cu 1S 0.00488 -0.06239 -0.01825 -0.04937 -0.06084 134 2S 0.01012 -0.13291 -0.02581 -0.04991 -0.08151 135 3S -0.10751 0.72524 0.80169 1.26477 1.71758 136 4PX -0.01091 0.00788 -0.01311 -0.02356 -0.01968 137 4PY -0.00783 0.01172 0.01284 -0.00566 0.02751 138 4PZ -0.01779 -0.01057 0.00205 0.01789 0.00112 139 5PX -0.05721 -0.00374 0.20617 0.36093 0.49907 140 5PY -0.01813 0.39017 -0.15572 0.18997 -0.20663 141 5PZ -0.04868 -0.15791 -0.07935 -0.32265 -0.26347 142 6PX -0.26169 -0.00535 0.01805 0.14219 0.20898 143 6PY -0.15255 0.13610 -0.02388 -0.16478 -0.00572 144 6PZ -0.35603 -0.03740 -0.03420 -0.03506 -0.15853 145 7D 0 -0.12889 -0.06403 0.03868 0.03479 0.02171 146 7D+1 -0.05734 -0.03026 0.09283 0.19552 0.03967 147 7D-1 0.15207 -0.02277 -0.04411 0.11647 -0.17874 148 7D+2 -0.06747 -0.04746 -0.08293 -0.02445 -0.16147 149 7D-2 0.11621 -0.07934 0.10153 -0.03257 0.15635 150 8D 0 0.27856 0.16245 -0.06980 -0.04524 -0.02500 151 8D+1 0.11061 0.04345 -0.17439 -0.35411 -0.08364 152 8D-1 -0.31205 0.05592 0.09159 -0.21801 0.39790 153 8D+2 0.13273 0.14271 0.16614 0.05166 0.37418 154 8D-2 -0.24673 0.20478 -0.19937 0.08976 -0.31585 155 8 C 1S 0.00043 0.00481 -0.01057 0.00816 -0.01118 156 2S -0.01376 0.73946 0.11418 0.07913 0.48617 157 3S 0.00423 -1.77804 0.28081 -0.38500 -0.91864 158 4PX 0.06738 -0.06058 0.08795 -0.04319 -0.05326 159 4PY 0.03729 -0.17811 0.24947 -0.05987 0.01001 160 4PZ 0.10542 0.11876 -0.16611 0.05779 0.03077 161 5PX -0.44522 0.05815 0.19206 0.12104 0.06989 162 5PY -0.27306 0.00547 -0.08231 -0.07122 -0.12437 163 5PZ -0.64050 -0.04311 -0.14621 -0.06515 -0.02161 164 9 O 1S 0.00058 -0.00555 -0.01236 -0.00027 -0.00104 165 2S -0.00520 0.09822 0.08427 0.00992 0.04153 166 3S -0.00190 0.06775 0.00223 0.01140 0.03188 167 4PX -0.12074 0.00279 0.05851 0.04218 0.02378 168 4PY -0.07804 -0.03099 0.11936 -0.02807 -0.03493 169 4PZ -0.17861 -0.00098 -0.09942 -0.02284 -0.00640 170 5PX 0.27302 -0.02273 -0.15042 -0.09718 -0.05182 171 5PY 0.17210 -0.09215 -0.02503 0.03014 -0.00046 172 5PZ 0.40026 0.07129 0.14324 0.06478 0.04861 151 152 153 154 155 V V V V V EIGENVALUES -- 1.05181 1.07228 1.10659 1.17763 1.17994 1 1 Cu 1S -0.02330 -0.15642 -0.07586 -0.01703 -0.12141 2 2S -0.05807 -0.26713 -0.16528 -0.17460 -0.21409 3 3S 0.79196 2.84200 0.29116 -1.97794 0.92968 4 4PX -0.00812 0.00858 0.00427 -0.00229 0.00065 5 4PY 0.00882 0.02365 0.00199 -0.02267 -0.00240 6 4PZ 0.01156 0.01077 -0.00155 -0.02296 0.00284 7 5PX 0.12960 -0.30695 0.50235 0.28770 -0.61231 8 5PY -0.16422 -0.79518 -0.40739 0.56488 0.02818 9 5PZ -0.25178 -0.35124 0.13785 0.92746 -0.13534 10 6PX -0.05959 0.01202 -0.25281 0.16066 0.25227 11 6PY -0.09683 -0.22003 0.19403 0.08979 -0.22675 12 6PZ -0.00177 -0.21897 -0.16803 0.04124 0.03671 13 7D 0 -0.00075 0.04990 0.02974 0.08494 0.01647 14 7D+1 0.08212 -0.06839 0.01197 0.04345 -0.08263 15 7D-1 -0.19313 -0.12629 0.02614 0.18861 -0.02269 16 7D+2 0.00162 0.16348 0.15562 -0.02415 -0.11270 17 7D-2 0.05657 -0.17806 0.03949 0.02843 -0.07361 18 8D 0 0.00519 -0.12614 -0.07890 -0.22426 -0.05988 19 8D+1 -0.17691 0.15939 -0.06544 -0.13339 0.23035 20 8D-1 0.40858 0.29627 -0.06182 -0.47947 0.06032 21 8D+2 0.01227 -0.36693 -0.40635 0.07624 0.30114 22 8D-2 -0.11595 0.40232 -0.13858 -0.08374 0.22245 23 2 Cu 1S -0.00277 -0.00191 -0.00430 0.08342 0.02172 24 2S -0.00757 -0.00510 0.03818 0.33458 0.08350 25 3S -0.00337 0.01866 0.38894 1.76391 0.40877 26 4PX 0.01329 -0.00599 0.01487 0.02654 -0.01153 27 4PY 0.00897 -0.00293 -0.01196 0.02295 -0.00517 28 4PZ 0.02062 -0.00860 -0.00633 -0.01710 -0.02952 29 5PX -0.22460 -0.15826 0.56633 -1.66271 -0.81006 30 5PY -0.13156 -0.06723 -0.61689 0.48761 -0.11078 31 5PZ -0.31954 -0.19103 -0.15302 1.12394 -0.29854 32 6PX -0.02083 -0.40564 0.36529 -0.12178 -0.15006 33 6PY -0.00615 -0.24383 -0.57927 -0.07722 -0.07031 34 6PZ -0.00988 -0.58803 -0.03894 0.17384 -0.11467 35 7D 0 -0.02978 0.07359 0.02141 -0.16854 0.02630 36 7D+1 0.09203 0.01092 -0.07698 0.03077 0.02408 37 7D-1 -0.13447 -0.05331 -0.02112 -0.04258 -0.06362 38 7D+2 0.12594 0.01736 0.05879 -0.18053 -0.02503 39 7D-2 -0.05066 -0.06150 0.04364 -0.20718 -0.10455 40 8D 0 0.07286 -0.16662 -0.06317 0.49862 -0.10970 41 8D+1 -0.18300 -0.00845 0.23952 -0.05117 -0.05804 42 8D-1 0.25603 0.09064 0.04098 0.10880 0.19489 43 8D+2 -0.24510 -0.01074 -0.19672 0.49216 0.06693 44 8D-2 0.09101 0.12642 -0.11738 0.59666 0.32524 45 3 Cu 1S 0.01913 0.15659 -0.06212 -0.07707 0.10900 46 2S 0.05143 0.26959 -0.14344 -0.26584 0.13040 47 3S -0.69631 -2.82211 0.05989 -1.31236 -1.77451 48 4PX 0.01575 0.01333 0.00384 0.02114 0.01222 49 4PY -0.00370 -0.00956 0.00043 -0.00626 0.00075 50 4PZ -0.00078 0.02150 -0.00276 0.01864 0.00920 51 5PX -0.31480 -0.44526 0.20870 -0.79723 -0.23365 52 5PY 0.05364 0.35481 -0.55295 -0.00272 -0.31472 53 5PZ 0.00109 -0.71887 -0.30443 -0.45569 -0.80187 54 6PX 0.01004 -0.25184 -0.05659 0.06579 -0.14556 55 6PY 0.04867 0.06227 0.33818 -0.11867 0.24722 56 6PZ -0.08957 -0.15584 0.13695 -0.18950 -0.00682 57 7D 0 -0.03939 0.13277 0.09333 -0.01643 0.13335 58 7D+1 0.03552 0.18640 -0.03645 0.14222 0.07387 59 7D-1 0.01157 -0.15973 0.09720 -0.01169 0.08082 60 7D+2 0.16858 0.00523 0.07424 0.11279 0.06183 61 7D-2 -0.13325 -0.03050 0.04409 -0.02684 0.01917 62 8D 0 0.07916 -0.30761 -0.27839 0.05652 -0.38109 63 8D+1 -0.06471 -0.42309 0.07967 -0.38222 -0.20001 64 8D-1 -0.03314 0.35933 -0.25574 0.03054 -0.20360 65 8D+2 -0.36430 -0.01307 -0.17473 -0.28053 -0.14586 66 8D-2 0.27662 0.08386 -0.13704 0.05587 -0.05869 67 4 Cu 1S 0.00225 0.05825 0.03100 -0.05155 0.11199 68 2S -0.02796 0.16829 0.00019 -0.09521 0.44505 69 3S -0.66771 -0.33279 -1.65139 -0.02060 2.29812 70 4PX -0.00495 -0.00296 0.00041 -0.01233 0.00726 71 4PY 0.00901 -0.00712 0.01099 0.01764 -0.02500 72 4PZ -0.01661 -0.00361 -0.00383 0.01667 0.04506 73 5PX 0.03921 -0.10360 0.11697 -0.26721 -0.61459 74 5PY -0.22294 -0.69348 -1.32788 -0.44554 0.62278 75 5PZ 0.30571 -0.29327 0.14756 0.46794 -1.33203 76 6PX 0.01408 -0.22140 0.41651 -0.38565 -0.39880 77 6PY -0.12365 -0.23958 0.08257 0.46438 -0.41492 78 6PZ 0.03977 0.03790 0.20785 0.21395 -0.38872 79 7D 0 -0.00416 0.07508 0.03409 0.13132 -0.17564 80 7D+1 0.08734 0.04042 -0.00887 0.05520 -0.13486 81 7D-1 -0.16439 0.00411 -0.00346 -0.03373 -0.05793 82 7D+2 0.04737 -0.02183 -0.05469 0.07299 -0.00456 83 7D-2 0.05166 -0.17409 -0.27290 -0.08363 0.09078 84 8D 0 0.00869 -0.12948 -0.08786 -0.39733 0.43794 85 8D+1 -0.18423 -0.07825 0.00909 -0.12475 0.37094 86 8D-1 0.32455 -0.03191 0.00888 0.09014 0.16112 87 8D+2 -0.10094 0.09286 0.13026 -0.24437 0.00673 88 8D-2 -0.10476 0.40438 0.69758 0.24553 -0.21545 89 5 Cu 1S -0.00298 -0.00563 0.04990 -0.20573 -0.04621 90 2S -0.00517 -0.01219 0.11248 -0.30908 -0.06485 91 3S 0.03951 0.02334 -0.80052 2.35260 0.59747 92 4PX -0.00755 0.00600 0.00007 0.01906 0.00483 93 4PY -0.00436 0.00416 0.00709 0.00426 0.00053 94 4PZ -0.01136 0.01011 -0.00254 -0.01599 -0.00512 95 5PX 0.15066 -0.07488 0.15414 -0.69690 -0.42652 96 5PY 0.09972 -0.04280 -0.26906 0.79669 0.05295 97 5PZ 0.23592 -0.12343 -0.00940 0.28353 -0.26807 98 6PX 0.00498 0.20644 -0.04947 -0.28604 -0.02834 99 6PY 0.00854 0.12783 -0.05556 -0.22485 -0.02219 100 6PZ 0.01072 0.30626 0.08018 0.26155 0.11998 101 7D 0 0.01511 0.05856 -0.03932 0.05193 0.09336 102 7D+1 0.12542 -0.03865 0.01310 0.09183 -0.01784 103 7D-1 -0.20614 0.03022 0.01677 -0.05719 0.01543 104 7D+2 0.17257 -0.03764 -0.03536 -0.02102 -0.06468 105 7D-2 -0.09707 -0.01296 -0.07850 0.15500 0.01411 106 8D 0 -0.03981 -0.13057 0.10473 -0.17698 -0.27051 107 8D+1 -0.26856 0.07693 -0.01757 -0.22796 0.05644 108 8D-1 0.44409 -0.05481 -0.02136 0.15697 -0.04150 109 8D+2 -0.36958 0.07229 0.09776 0.01660 0.16701 110 8D-2 0.21012 0.03284 0.19186 -0.47668 -0.04790 111 6 Cu 1S -0.00009 -0.05651 0.02673 0.01722 -0.12331 112 2S 0.03367 -0.15754 -0.01676 0.14194 -0.44038 113 3S 0.64110 0.37677 -1.71516 0.92566 -2.02892 114 4PX -0.00954 -0.00473 0.00009 -0.03218 0.01333 115 4PY -0.01760 0.00113 0.01208 -0.01350 0.04347 116 4PZ -0.00208 -0.00761 -0.00712 -0.00502 0.00104 117 5PX 0.15479 -0.44144 0.34350 -0.03861 -0.76314 118 5PY 0.37002 0.43666 -1.18764 0.17386 -1.42704 119 5PZ -0.03795 -0.55879 0.52599 0.54866 -0.25323 120 6PX -0.02364 0.02735 -0.01662 -0.34151 -0.49552 121 6PY 0.11701 0.12621 -0.18643 0.34171 0.16759 122 6PZ -0.03071 -0.28480 -0.47798 0.28772 -0.54897 123 7D 0 -0.05585 0.17023 -0.23673 -0.02800 -0.11249 124 7D+1 0.05153 -0.05308 0.01745 -0.04565 0.14922 125 7D-1 -0.03284 -0.10912 0.08667 0.02362 0.17975 126 7D+2 0.14708 0.02457 -0.02978 -0.01307 0.02685 127 7D-2 -0.11994 0.02658 -0.10083 0.06111 0.11464 128 8D 0 0.11769 -0.39697 0.59609 0.11484 0.28287 129 8D+1 -0.10011 0.13084 -0.04564 0.15174 -0.38675 130 8D-1 0.07836 0.21372 -0.24093 -0.11537 -0.49081 131 8D+2 -0.29507 -0.05892 0.08156 -0.00428 -0.08005 132 8D-2 0.24148 -0.11010 0.25140 -0.19022 -0.30513 133 7 Cu 1S 0.00546 0.00061 -0.03870 0.02269 0.00201 134 2S 0.00893 -0.00585 0.15668 0.03113 -0.00680 135 3S -0.11605 -0.12483 3.79370 -1.17935 -0.30558 136 4PX 0.00303 -0.00589 -0.04110 -0.00805 0.00430 137 4PY 0.00027 -0.00571 0.00948 -0.00538 0.00160 138 4PZ 0.00244 -0.01177 0.02316 0.00358 0.00823 139 5PX 0.01749 -0.44473 1.25124 -0.37859 -0.94506 140 5PY 0.03240 -0.23093 -0.26494 0.34709 -0.42679 141 5PZ 0.08152 -0.56202 -0.80442 0.54567 -1.07692 142 6PX -0.11469 -0.28678 0.59034 -0.17472 -0.04810 143 6PY -0.05518 -0.15283 -0.65096 0.49976 0.12394 144 6PZ -0.13748 -0.38805 -0.15695 -0.07041 -0.01428 145 7D 0 -0.01255 -0.02541 -0.07543 0.01661 -0.21303 146 7D+1 0.01231 0.09131 -0.02529 -0.09830 0.05610 147 7D-1 -0.01521 -0.12598 -0.17187 0.00466 -0.01313 148 7D+2 0.03041 0.13345 -0.16667 -0.01203 0.09646 149 7D-2 -0.00855 -0.05207 0.01044 -0.04491 0.08208 150 8D 0 0.01538 0.12512 0.18697 -0.02711 0.59654 151 8D+1 -0.02139 -0.21530 0.04729 0.34051 -0.14554 152 8D-1 0.02671 0.26397 0.40956 0.01325 0.05444 153 8D+2 -0.05855 -0.31117 0.40708 0.01021 -0.28257 154 8D-2 0.02006 0.07761 -0.01908 0.13310 -0.22230 155 8 C 1S 0.00017 -0.00064 0.02797 0.01954 0.00381 156 2S -0.02027 -0.03930 0.24564 0.47937 0.13008 157 3S 0.04198 0.09404 -1.26820 -1.49705 -0.36413 158 4PX 0.02205 -0.07236 -0.00966 -0.06049 0.06729 159 4PY 0.01445 -0.04107 -0.29948 -0.22661 0.00551 160 4PZ 0.02939 -0.10813 0.12518 0.06887 0.12825 161 5PX -0.11012 -0.23882 0.09615 -0.29396 0.21441 162 5PY -0.05826 -0.11830 -0.43572 -0.22164 0.11581 163 5PZ -0.15759 -0.33038 0.13576 0.16504 0.44302 164 9 O 1S 0.00008 0.00041 0.00998 -0.00368 -0.00086 165 2S -0.00250 -0.00524 -0.04285 0.10269 0.02169 166 3S -0.00020 -0.00439 -0.01434 -0.08818 -0.00932 167 4PX -0.02519 -0.01712 0.04121 -0.04743 -0.00246 168 4PY -0.01310 -0.00786 -0.08609 -0.04675 -0.00277 169 4PZ -0.03560 -0.01872 0.00762 0.05565 0.02161 170 5PX 0.05800 0.09835 -0.15357 0.15138 -0.07612 171 5PY 0.03399 0.05207 0.03101 -0.03268 -0.07448 172 5PZ 0.07935 0.12404 0.08615 -0.04383 -0.16782 156 157 158 159 160 V V V V V EIGENVALUES -- 1.18967 1.21797 1.25803 1.26150 1.28262 1 1 Cu 1S 0.04598 -0.01006 0.00204 0.16358 0.02982 2 2S 0.09142 -0.03864 -0.02510 0.31556 0.06526 3 3S -0.16697 -0.38997 -0.56912 -0.86752 -0.09629 4 4PX 0.01595 0.00046 -0.01043 -0.00471 0.00935 5 4PY 0.00186 0.00362 0.00151 0.00482 -0.00862 6 4PZ -0.00433 -0.01351 -0.01819 -0.00163 0.00785 7 5PX -0.29427 0.23228 -0.19598 -0.08269 -0.28305 8 5PY 0.05028 -0.11129 0.09450 0.23842 0.19150 9 5PZ -0.00552 0.27429 0.45626 -0.14225 -0.19508 10 6PX 0.11921 -0.14503 0.34840 0.13963 0.23441 11 6PY 0.00666 0.18970 0.07681 0.01138 -0.12558 12 6PZ 0.02579 -0.03476 -0.19139 0.26586 0.12706 13 7D 0 0.05914 0.12116 0.15620 -0.06320 -0.07038 14 7D+1 -0.05179 0.00602 -0.03273 0.00569 -0.06356 15 7D-1 0.00489 0.02940 0.07541 -0.01146 -0.03614 16 7D+2 -0.05403 0.02845 -0.00498 -0.02511 -0.08644 17 7D-2 -0.06639 0.04021 0.01628 -0.02303 -0.06096 18 8D 0 -0.12721 -0.29671 -0.41912 0.19055 0.19375 19 8D+1 0.13098 -0.03878 0.09984 -0.00406 0.16173 20 8D-1 -0.02234 -0.08106 -0.20084 0.03140 0.09977 21 8D+2 0.14559 -0.09876 0.03096 0.10272 0.23999 22 8D-2 0.17269 -0.11812 -0.00898 0.06850 0.17726 23 2 Cu 1S -0.01628 0.08195 0.00534 -0.08430 0.00922 24 2S -0.05518 0.22425 0.00958 -0.19148 0.01406 25 3S -0.20899 0.17367 -0.07912 0.42951 -0.27285 26 4PX 0.00385 -0.00317 -0.00672 -0.03354 0.00007 27 4PY -0.00061 0.01546 -0.00824 0.01132 -0.00214 28 4PZ 0.01006 -0.00325 -0.01593 0.01802 0.00436 29 5PX 0.06594 0.19101 0.36324 0.15851 0.08177 30 5PY -0.01426 -0.33758 0.26109 -0.03054 0.08442 31 5PZ -0.18259 0.04797 0.55107 -0.03997 -0.11654 32 6PX 0.10684 -0.24371 -0.09844 -1.01238 0.06076 33 6PY 0.04233 0.10806 -0.18117 0.55224 0.06478 34 6PZ 0.07113 0.12120 -0.35356 0.43656 0.10263 35 7D 0 0.07091 -0.02798 -0.07587 0.06608 0.00975 36 7D+1 0.08265 -0.14646 0.10430 0.11401 -0.10946 37 7D-1 -0.13463 -0.03912 -0.14371 0.00237 0.08271 38 7D+2 0.09892 0.11352 0.14118 -0.00852 -0.09800 39 7D-2 -0.06417 -0.04266 -0.03355 0.08308 0.04573 40 8D 0 -0.18284 0.07628 0.20752 -0.17377 -0.02295 41 8D+1 -0.21864 0.40082 -0.28344 -0.31628 0.30320 42 8D-1 0.34620 0.10370 0.38943 -0.00565 -0.23050 43 8D+2 -0.25710 -0.30886 -0.38443 0.03290 0.26959 44 8D-2 0.15621 0.11221 0.08876 -0.22072 -0.13315 45 3 Cu 1S -0.03853 -0.02337 -0.02895 0.15627 -0.04581 46 2S -0.05134 -0.05599 -0.02648 0.30533 -0.09636 47 3S 0.55498 -0.18632 0.74287 -0.73801 0.19533 48 4PX -0.01513 0.00581 -0.00938 -0.00393 0.00631 49 4PY 0.00114 0.00741 -0.01603 0.00371 0.01610 50 4PZ 0.00935 0.00118 -0.01260 0.00034 0.00146 51 5PX 0.27625 0.01568 0.48139 0.07238 -0.06006 52 5PY -0.06213 -0.30822 0.08070 0.27692 -0.34266 53 5PZ -0.05788 -0.19030 0.02138 -0.02882 -0.10552 54 6PX 0.00211 -0.12459 -0.22920 -0.20994 0.02716 55 6PY 0.01220 0.20544 -0.04021 -0.15302 0.23200 56 6PZ 0.13046 0.08064 0.29823 -0.11671 0.13195 57 7D 0 0.10246 0.01948 0.04209 0.01196 0.02502 58 7D+1 -0.04922 0.02233 -0.06978 -0.01767 0.05388 59 7D-1 0.01638 0.03133 -0.01256 -0.01688 0.08917 60 7D+2 -0.05890 0.04951 -0.12136 -0.06165 0.08254 61 7D-2 -0.01911 0.08099 -0.08216 -0.06155 0.09144 62 8D 0 -0.24621 -0.08621 -0.14759 -0.02552 -0.07655 63 8D+1 0.13133 -0.05487 0.18744 0.04374 -0.13626 64 8D-1 -0.04413 -0.10292 0.02903 0.07486 -0.23147 65 8D+2 0.14304 -0.12295 0.31990 0.17492 -0.22868 66 8D-2 0.02614 -0.21355 0.19925 0.18235 -0.25116 67 4 Cu 1S -0.07038 0.02599 -0.00636 -0.02371 -0.02523 68 2S -0.13924 0.05484 -0.04915 -0.06564 -0.07303 69 3S 0.69702 -0.21883 0.01641 0.11574 -0.45378 70 4PX -0.01970 0.01850 -0.01630 0.00859 -0.03324 71 4PY 0.01169 -0.00893 -0.02304 -0.01934 0.00665 72 4PZ 0.00509 0.00423 0.00577 -0.01506 -0.00844 73 5PX 0.28868 -0.45032 0.39926 -0.82907 0.87434 74 5PY 0.15309 -0.21800 0.34766 0.50641 0.35195 75 5PZ -0.21590 0.07624 0.14266 0.72886 0.36678 76 6PX -0.17701 0.35081 -0.15156 0.18729 -0.43199 77 6PY -0.02826 0.05789 -0.20497 -0.14067 -0.25268 78 6PZ -0.10149 -0.00260 -0.06232 -0.16709 -0.10169 79 7D 0 -0.09278 0.06475 -0.00534 0.19451 -0.01518 80 7D+1 0.00951 -0.04494 0.18202 -0.13955 0.24903 81 7D-1 0.06943 0.01446 0.18598 0.09185 -0.07203 82 7D+2 0.20880 -0.16443 -0.01644 0.05112 0.08018 83 7D-2 -0.18178 0.12377 0.13336 0.01339 0.01305 84 8D 0 0.23190 -0.17983 0.00680 -0.54941 0.02240 85 8D+1 -0.01242 0.11021 -0.49682 0.39830 -0.68623 86 8D-1 -0.17977 -0.03399 -0.49294 -0.23738 0.18148 87 8D+2 -0.51285 0.41318 0.04019 -0.16359 -0.22835 88 8D-2 0.42455 -0.29133 -0.35363 -0.03361 -0.06198 89 5 Cu 1S 0.02244 -0.06938 -0.00350 0.10481 0.00055 90 2S 0.03111 -0.11329 -0.02385 0.38403 -0.00384 91 3S -0.23992 0.24661 -0.19809 1.90795 -0.08073 92 4PX -0.01109 -0.00251 0.00135 0.04629 0.01443 93 4PY -0.00522 -0.00427 0.00403 -0.00397 0.01060 94 4PZ -0.01151 -0.00007 0.00993 -0.02796 0.02295 95 5PX 0.10979 0.01648 -0.01160 -1.17116 -0.23859 96 5PY -0.03195 -0.07285 -0.05149 -0.20137 -0.18620 97 5PZ 0.01585 0.05584 -0.24852 0.87355 -0.41254 98 6PX -0.00213 -0.11722 0.06812 0.03688 0.19953 99 6PY -0.02150 0.15134 -0.01843 0.52813 0.13063 100 6PZ -0.08200 -0.00424 0.10834 -0.23396 0.25108 101 7D 0 -0.08170 -0.01143 0.09031 -0.05763 0.18400 102 7D+1 0.02813 0.02011 -0.04179 0.19752 -0.09823 103 7D-1 -0.02662 0.02027 0.00572 -0.05218 0.07945 104 7D+2 0.05632 0.02943 -0.01297 -0.25179 -0.13258 105 7D-2 0.01299 -0.01346 -0.03257 -0.07602 -0.06065 106 8D 0 0.18214 0.03208 -0.22671 0.17572 -0.47864 107 8D+1 -0.06582 -0.04175 0.10930 -0.52669 0.25509 108 8D-1 0.06652 -0.04054 -0.01944 0.13015 -0.20326 109 8D+2 -0.13168 -0.06672 0.03113 0.67519 0.34231 110 8D-2 -0.01263 0.03517 0.07384 0.23694 0.15733 111 6 Cu 1S 0.06747 0.04291 0.00302 -0.01756 0.01693 112 2S 0.12855 0.09756 0.04320 -0.04083 0.06136 113 3S -0.64967 -0.32639 0.01590 0.21718 0.70197 114 4PX 0.01840 0.00992 -0.00111 0.02269 0.01018 115 4PY -0.00922 -0.01558 0.01864 -0.00924 -0.02147 116 4PZ -0.00654 -0.01446 -0.02315 -0.00074 -0.02890 117 5PX -0.15293 -0.17665 0.29613 -1.05913 0.12579 118 5PY -0.04320 -0.05994 -0.11450 0.35508 0.36882 119 5PZ 0.06562 0.53092 0.41212 0.43129 0.90520 120 6PX 0.02745 0.14065 -0.11850 0.23136 0.05319 121 6PY -0.13300 -0.08974 0.10392 -0.06009 0.00345 122 6PZ -0.12322 -0.33944 -0.18027 -0.12047 -0.46707 123 7D 0 0.01863 -0.01852 -0.16655 -0.11536 -0.09328 124 7D+1 0.09041 0.10026 -0.22704 -0.05332 -0.06957 125 7D-1 -0.18687 -0.22326 -0.00775 -0.02142 -0.17138 126 7D+2 -0.04591 -0.00491 -0.08064 0.21756 0.17698 127 7D-2 0.12200 0.10783 -0.00952 0.09765 -0.07065 128 8D 0 -0.04623 0.06930 0.43863 0.32239 0.26606 129 8D+1 -0.23000 -0.25569 0.60723 0.16917 0.20165 130 8D-1 0.46105 0.54959 0.03406 0.04935 0.47159 131 8D+2 0.13136 0.01590 0.21472 -0.60477 -0.46432 132 8D-2 -0.28898 -0.27573 0.03800 -0.28384 0.22021 133 7 Cu 1S 0.01975 -0.16920 0.01339 -0.03673 0.00603 134 2S 0.04384 -0.38190 0.04204 -0.20461 0.01024 135 3S -0.06237 0.89828 0.06629 -1.10869 -0.00663 136 4PX -0.00756 0.01196 0.01581 0.02746 -0.00135 137 4PY -0.00013 -0.03409 0.01486 -0.00681 0.00105 138 4PZ -0.01087 0.00720 0.02929 -0.01178 0.00114 139 5PX 0.01899 -0.06359 -0.16630 -0.64617 0.06497 140 5PY -0.11089 0.76952 -0.24471 0.46305 -0.00015 141 5PZ -0.02910 -0.28528 -0.36921 0.20958 -0.05525 142 6PX -0.00105 0.29607 0.43858 -0.11910 0.06476 143 6PY 0.04942 -0.63801 0.33125 -0.09783 0.07931 144 6PZ 0.04237 0.12599 0.62891 0.23868 0.16052 145 7D 0 -0.01404 -0.13410 -0.07235 -0.04065 -0.03841 146 7D+1 -0.10917 0.08837 0.06038 -0.01971 -0.00635 147 7D-1 0.17992 0.11407 -0.06148 0.02911 0.09736 148 7D+2 -0.14003 -0.10101 0.07826 0.02219 -0.06684 149 7D-2 0.12854 -0.25965 0.03918 -0.06955 0.06509 150 8D 0 0.05139 0.34214 0.18212 0.10948 0.12360 151 8D+1 0.25097 -0.23972 -0.14923 0.05177 0.01097 152 8D-1 -0.43822 -0.28369 0.14951 -0.08265 -0.28089 153 8D+2 0.33006 0.27424 -0.19342 -0.05503 0.18807 154 8D-2 -0.32314 0.66029 -0.10559 0.18791 -0.19197 155 8 C 1S 0.00110 -0.02176 0.00020 0.01587 -0.00099 156 2S -0.08952 0.27014 -0.01858 0.10482 -0.01578 157 3S 0.22876 -0.57375 0.04692 -0.30453 0.07421 158 4PX -0.11512 0.08355 0.09105 0.03305 -0.00533 159 4PY -0.06417 0.10481 0.06579 -0.13048 0.00036 160 4PZ -0.14698 -0.11717 0.14238 0.04444 -0.01432 161 5PX 0.07815 -0.03192 -0.13087 -0.03510 0.03742 162 5PY 0.09073 -0.18630 -0.05830 -0.15963 0.05539 163 5PZ 0.05672 0.08555 -0.20265 0.04313 0.03859 164 9 O 1S -0.00128 0.01071 -0.00053 -0.00418 -0.00099 165 2S 0.01122 -0.12917 0.00302 0.08644 0.01071 166 3S -0.02414 0.19014 -0.00036 -0.14576 -0.01132 167 4PX 0.05046 -0.01144 -0.03280 -0.02212 -0.00788 168 4PY 0.03220 -0.00808 -0.01939 -0.00352 -0.00157 169 4PZ 0.06476 0.01872 -0.05327 0.00613 -0.00876 170 5PX -0.06481 0.01536 0.08479 0.04430 0.02663 171 5PY -0.04529 0.08634 0.05466 -0.05867 0.00875 172 5PZ -0.07705 -0.04528 0.12949 0.02566 0.03254 161 162 163 164 165 V V V V V EIGENVALUES -- 1.29276 1.29852 1.32141 1.32732 1.60920 1 1 Cu 1S -0.04651 0.03475 -0.01608 -0.03536 0.68547 2 2S -0.14896 0.05865 -0.08065 -0.08371 1.39551 3 3S -0.35295 -0.30316 -0.51087 -0.15422 -0.46373 4 4PX 0.00328 -0.01784 -0.00422 -0.01649 -0.00213 5 4PY -0.01739 -0.00551 -0.00842 0.00353 0.00674 6 4PZ -0.00324 0.02125 -0.00266 -0.00579 0.00703 7 5PX 0.09846 0.38282 -0.60149 0.32037 0.02902 8 5PY -0.10898 0.01082 0.44287 -0.14665 -0.87024 9 5PZ 0.71505 -0.15700 0.22983 0.22006 -0.27799 10 6PX -0.01627 -0.18877 0.70722 -0.27991 0.02722 11 6PY 0.36556 0.06465 -0.18278 0.25834 0.48028 12 6PZ -0.53069 0.13116 -0.09200 -0.13591 -0.15662 13 7D 0 0.14400 -0.17292 0.02903 0.04721 0.05166 14 7D+1 -0.00028 0.05999 -0.06510 0.04194 0.00090 15 7D-1 0.07597 -0.06821 0.03328 0.01951 -0.05965 16 7D+2 0.01789 0.03624 -0.13596 0.11222 0.07354 17 7D-2 0.01588 0.10719 -0.09226 0.10123 0.01565 18 8D 0 -0.44463 0.44845 -0.09959 -0.14302 -0.19024 19 8D+1 0.00449 -0.17247 0.20856 -0.11795 0.00292 20 8D-1 -0.21767 0.16638 -0.09277 -0.05800 0.19529 21 8D+2 -0.09877 -0.11383 0.43305 -0.33087 -0.24693 22 8D-2 -0.06199 -0.28785 0.29724 -0.28312 -0.04624 23 2 Cu 1S -0.00132 -0.03788 -0.00164 -0.01125 -0.37312 24 2S -0.00250 -0.04060 -0.00562 -0.03828 -0.93367 25 3S 0.01671 1.73347 -0.07419 -0.39699 -1.29140 26 4PX -0.03165 0.01135 -0.01370 0.01509 -0.00407 27 4PY -0.01867 0.02471 -0.01245 -0.02851 -0.04988 28 4PZ -0.04581 -0.01828 -0.02029 0.00557 0.02290 29 5PX 0.96003 -0.58768 0.58772 -0.39780 -0.63890 30 5PY 0.58771 -0.70173 0.45225 0.87591 1.53469 31 5PZ 1.41991 0.73961 0.80257 -0.24282 -0.16712 32 6PX -0.74078 0.13077 -0.32044 0.47859 0.78559 33 6PY -0.43391 -0.10167 -0.26349 -0.45688 -0.35116 34 6PZ -1.06765 -0.04648 -0.52018 -0.03563 -0.40537 35 7D 0 -0.28882 0.03897 -0.17884 0.00936 -0.07207 36 7D+1 0.07577 0.18902 0.02707 0.11298 -0.00712 37 7D-1 0.02742 0.21177 0.02858 -0.17764 0.01482 38 7D+2 0.08695 0.04009 -0.00249 -0.24157 -0.03627 39 7D-2 0.14445 -0.07877 0.12111 0.08784 -0.11712 40 8D 0 0.80525 -0.09224 0.51843 -0.04185 0.25915 41 8D+1 -0.20739 -0.52909 -0.08196 -0.34903 0.03192 42 8D-1 -0.08265 -0.59563 -0.08337 0.50961 -0.06605 43 8D+2 -0.23660 -0.10268 0.00481 0.70064 0.11550 44 8D-2 -0.40515 0.24457 -0.35487 -0.27195 0.43073 45 3 Cu 1S 0.04814 0.02014 0.00425 -0.03731 0.69158 46 2S 0.14905 0.03198 0.05578 -0.09521 1.41146 47 3S 0.30715 -0.17811 0.50173 -0.23504 -0.40665 48 4PX -0.01012 -0.02332 -0.00241 -0.00343 -0.00980 49 4PY 0.01328 -0.00529 0.00666 0.01059 0.00289 50 4PZ -0.00614 0.01298 -0.00705 0.01427 -0.00407 51 5PX 0.51609 0.34343 0.57678 -0.10650 0.57000 52 5PY 0.49127 -0.17530 -0.47921 -0.25488 -0.55500 53 5PZ 0.15577 -0.33990 -0.22372 -0.18238 0.51473 54 6PX -0.32738 -0.25028 -0.43924 -0.00516 -0.03696 55 6PY -0.56015 0.14288 0.38367 0.30109 0.43985 56 6PZ 0.06637 0.17670 0.47032 0.03351 -0.23357 57 7D 0 0.03524 0.19759 0.14857 0.08341 0.00466 58 7D+1 -0.07534 -0.06193 -0.05352 0.00468 -0.05464 59 7D-1 -0.04041 -0.00631 0.08759 0.04937 0.05094 60 7D+2 -0.11627 -0.10636 -0.00115 0.05546 -0.00110 61 7D-2 -0.07990 -0.01136 0.07274 0.07609 0.08271 62 8D 0 -0.08605 -0.54623 -0.47832 -0.22189 -0.00247 63 8D+1 0.19917 0.15832 0.16731 -0.01311 0.17878 64 8D-1 0.14589 -0.00687 -0.27222 -0.14666 -0.17438 65 8D+2 0.36248 0.26573 0.00453 -0.16635 -0.00850 66 8D-2 0.26531 0.01885 -0.21531 -0.21920 -0.28329 67 4 Cu 1S 0.04431 0.03359 -0.00678 0.03402 -0.07495 68 2S 0.07722 0.05693 -0.03678 0.09573 -0.22307 69 3S -0.36729 -0.89262 -0.51560 0.87402 0.38006 70 4PX -0.01057 -0.00873 0.01246 0.00118 -0.00693 71 4PY 0.03253 0.00032 -0.00401 -0.00927 0.03815 72 4PZ 0.02161 -0.00137 -0.02134 0.02600 -0.00318 73 5PX 0.06611 -0.03851 -0.25051 -0.05505 -0.10951 74 5PY -1.11276 -0.47031 0.60335 0.20587 -0.78816 75 5PZ -0.29846 0.41881 0.98936 -0.80498 -0.18111 76 6PX 0.00285 0.08057 0.44641 -0.10744 -0.25129 77 6PY 1.07325 0.07003 -0.52872 0.19986 0.50230 78 6PZ 0.66806 0.11370 -0.57368 0.24637 0.61671 79 7D 0 -0.09418 0.04056 0.21339 -0.16313 -0.05306 80 7D+1 -0.00313 0.08520 -0.04764 -0.01623 -0.02331 81 7D-1 -0.15788 -0.09340 -0.04740 0.16408 0.04655 82 7D+2 -0.10681 -0.04801 0.06834 -0.06066 -0.08005 83 7D-2 -0.11657 0.02169 0.01743 0.06823 -0.04152 84 8D 0 0.24927 -0.13632 -0.62093 0.45914 0.17038 85 8D+1 0.02004 -0.23916 0.11156 0.04012 0.08588 86 8D-1 0.46529 0.28132 0.14347 -0.48591 -0.18161 87 8D+2 0.30855 0.13476 -0.20569 0.17742 0.26447 88 8D-2 0.31800 -0.05141 -0.07010 -0.17832 0.13874 89 5 Cu 1S 0.00123 -0.03129 -0.01061 -0.07504 0.56785 90 2S 0.00543 -0.05520 -0.03021 -0.21304 1.19691 91 3S 0.02997 0.30633 -0.07349 -0.46070 1.03263 92 4PX 0.00250 0.00233 -0.00283 -0.00330 0.02170 93 4PY 0.00090 -0.01052 0.00176 0.02547 -0.01227 94 4PZ 0.00204 0.00746 -0.00351 -0.00783 -0.00971 95 5PX -0.24564 -0.06445 0.28506 0.25966 -1.03786 96 5PY -0.14002 0.19252 0.11184 -0.12989 1.24833 97 5PZ -0.31995 -0.09890 0.33461 -0.18634 0.18698 98 6PX 0.24794 -0.09626 -0.19812 -0.01658 0.08806 99 6PY 0.15643 -0.16370 -0.11657 -0.04727 -0.72828 100 6PZ 0.36126 0.17269 -0.29167 0.08217 0.24829 101 7D 0 0.10832 0.06131 -0.12877 -0.03091 0.08470 102 7D+1 -0.04204 -0.06532 0.04486 0.00752 0.02157 103 7D-1 0.02047 -0.01218 -0.01022 0.01310 -0.05175 104 7D+2 -0.06177 0.04226 0.05061 -0.04110 0.00696 105 7D-2 -0.04116 0.07672 0.03810 -0.08145 0.16746 106 8D 0 -0.29687 -0.16057 0.38607 0.06928 -0.29165 107 8D+1 0.12190 0.16905 -0.12867 0.00431 -0.06335 108 8D-1 -0.06637 0.02521 0.02572 -0.02773 0.17192 109 8D+2 0.17755 -0.11745 -0.14947 0.09294 -0.03783 110 8D-2 0.10932 -0.19878 -0.12241 0.20042 -0.57211 111 6 Cu 1S -0.04311 0.04351 0.01333 0.03048 -0.08076 112 2S -0.07239 0.08736 0.05553 0.08512 -0.23397 113 3S 0.38378 -0.72074 0.69653 0.78072 0.42739 114 4PX 0.03489 -0.00280 -0.02742 -0.01307 -0.01391 115 4PY -0.01907 -0.00098 -0.00811 -0.01992 0.03426 116 4PZ 0.01232 -0.00081 0.00351 -0.00318 -0.01375 117 5PX -0.71416 -0.07417 1.25207 0.34338 0.39780 118 5PY 0.76971 -0.49705 0.08390 0.59607 -0.47046 119 5PZ -0.56568 0.48316 0.29931 0.08212 0.54960 120 6PX 0.94255 -0.14729 -0.88663 -0.14318 -0.78841 121 6PY -0.49969 -0.01169 0.28101 0.02011 0.16129 122 6PZ 0.68350 -0.27121 -0.01856 -0.07761 -0.16475 123 7D 0 0.11269 -0.03774 0.10299 0.10260 -0.03216 124 7D+1 0.06257 0.01893 0.03109 0.05177 0.03307 125 7D-1 0.05109 -0.05662 -0.06512 -0.09042 -0.05730 126 7D+2 0.19548 -0.07498 -0.07762 0.07044 -0.00459 127 7D-2 0.06752 0.05446 -0.22971 -0.13525 -0.09384 128 8D 0 -0.32708 0.13025 -0.27309 -0.28516 0.10768 129 8D+1 -0.18387 -0.04663 -0.08051 -0.16432 -0.11931 130 8D-1 -0.15751 0.15198 0.19367 0.24544 0.18921 131 8D+2 -0.55259 0.22256 0.21129 -0.20666 -0.01078 132 8D-2 -0.16587 -0.16767 0.68204 0.39054 0.32109 133 7 Cu 1S -0.00094 -0.04479 -0.00416 -0.05193 0.13076 134 2S -0.00398 -0.06063 -0.01094 -0.13768 0.20814 135 3S -0.01935 0.14436 -0.00420 -0.23413 -0.53489 136 4PX 0.00252 0.01200 0.02372 0.01180 0.01553 137 4PY 0.00077 -0.01401 0.01538 0.00168 -0.01194 138 4PZ 0.00258 0.00031 0.03278 -0.01385 -0.00534 139 5PX 0.15644 -0.47184 -0.65406 -0.39428 -0.19107 140 5PY 0.13610 0.19262 -0.39427 0.27398 -0.09494 141 5PZ 0.26114 0.17461 -0.92724 0.31810 0.18314 142 6PX -0.00902 0.31906 0.92138 0.09407 -0.20516 143 6PY -0.02218 -0.24378 0.57482 -0.08705 0.33015 144 6PZ -0.00953 0.01739 1.32336 -0.24722 0.02827 145 7D 0 0.02324 -0.12008 -0.17876 -0.02714 0.04346 146 7D+1 -0.04022 -0.21625 0.05815 -0.18749 0.07206 147 7D-1 0.04770 -0.03481 -0.02454 -0.04232 0.03935 148 7D+2 -0.04869 0.03834 0.09082 0.05531 0.01230 149 7D-2 0.00165 -0.10569 0.07692 -0.03587 0.03395 150 8D 0 -0.06183 0.34387 0.51874 0.09017 -0.14268 151 8D+1 0.11074 0.64679 -0.16326 0.55236 -0.21243 152 8D-1 -0.13120 0.11456 0.06012 0.12823 -0.10717 153 8D+2 0.13387 -0.11881 -0.25307 -0.15416 -0.03957 154 8D-2 -0.00419 0.28799 -0.22552 0.11985 -0.12768 155 8 C 1S 0.00002 -0.00210 -0.00293 -0.02795 0.00209 156 2S -0.00310 0.11994 0.01919 0.25269 0.16990 157 3S 0.00446 -0.49930 -0.01183 -0.27537 -0.43215 158 4PX -0.00567 -0.00644 -0.08168 0.07533 0.03242 159 4PY -0.00567 0.02229 -0.02919 0.26223 -0.04084 160 4PZ -0.00997 -0.01179 -0.13859 -0.14100 -0.00984 161 5PX -0.06807 -0.00109 0.02112 0.00967 -0.09195 162 5PY -0.03893 -0.17108 0.00519 -0.07082 -0.07843 163 5PZ -0.09778 0.07757 0.02902 0.01330 0.08558 164 9 O 1S 0.00007 0.00973 0.00007 0.00061 -0.00521 165 2S -0.00139 -0.12347 -0.00458 -0.05981 0.12698 166 3S 0.00159 0.16772 0.01224 0.18461 -0.17937 167 4PX 0.00267 0.00472 0.00692 0.00329 0.00710 168 4PY 0.00285 -0.01343 0.00508 0.03032 0.02076 169 4PZ 0.00519 0.00011 0.00963 -0.01671 -0.01613 170 5PX -0.02108 -0.00699 0.01928 -0.00842 -0.03178 171 5PY -0.01531 0.06030 0.02320 0.10976 -0.12268 172 5PZ -0.03407 -0.00612 0.02376 -0.03875 0.08263 166 167 168 169 170 V V V V V EIGENVALUES -- 1.76699 1.94149 1.97401 2.13632 2.74138 1 1 Cu 1S 0.01677 -0.22497 0.99514 0.50236 -0.44566 2 2S 0.00801 -0.49532 2.00387 0.96170 -0.79310 3 3S -0.16994 -0.65606 -1.45119 -2.02216 -1.20626 4 4PX 0.00182 -0.00904 -0.00106 0.00841 0.00750 5 4PY -0.00345 -0.01044 0.00976 -0.00550 0.01441 6 4PZ -0.00062 -0.01307 0.00413 -0.00852 0.00981 7 5PX 0.10998 0.32449 -0.51421 -0.08511 0.08846 8 5PY 0.04244 0.68856 -1.10996 -0.33600 0.27209 9 5PZ 0.03545 0.28765 -0.55195 0.03329 0.29164 10 6PX 0.17151 0.01596 0.24449 0.36068 -0.33345 11 6PY 0.02004 -0.18590 0.33796 0.04148 0.73539 12 6PZ 0.06901 0.13011 -0.14144 0.37360 -0.07850 13 7D 0 -0.02019 -0.06236 0.04348 -0.01819 -0.02105 14 7D+1 -0.00115 0.06662 -0.03332 -0.02254 -0.01074 15 7D-1 0.00641 0.02861 -0.07028 -0.00157 -0.01491 16 7D+2 -0.03617 0.02043 0.04776 0.00741 -0.04577 17 7D-2 -0.00922 0.05910 -0.02774 -0.01560 -0.02532 18 8D 0 0.06272 0.21380 -0.16999 0.05712 0.06990 19 8D+1 -0.00224 -0.22779 0.12802 0.07926 0.03260 20 8D-1 -0.02053 -0.10032 0.25410 0.01217 0.03889 21 8D+2 0.11592 -0.05322 -0.16657 -0.03367 0.17360 22 8D-2 0.02648 -0.19294 0.11229 0.04678 0.08351 23 2 Cu 1S -0.34852 -0.76076 0.01914 -0.49758 -1.24102 24 2S -0.77038 -1.59051 0.04095 -0.87214 -2.25071 25 3S -0.11986 0.03789 0.02260 3.74226 4.78300 26 4PX -0.00394 -0.02420 0.00883 -0.02391 0.03797 27 4PY -0.01465 -0.00005 0.00402 0.04958 0.01599 28 4PZ 0.00911 0.01753 0.01018 -0.00495 -0.03406 29 5PX 0.07655 0.60670 -0.31545 0.67132 -0.39786 30 5PY 0.54445 0.92145 -0.19617 -1.05012 0.26773 31 5PZ -0.26944 -0.86062 -0.37943 -0.02591 0.16173 32 6PX -0.04393 -1.06584 0.05735 -1.79779 1.29312 33 6PY -0.17599 0.64271 -0.07546 0.37393 -2.31997 34 6PZ 0.11924 0.47614 -0.05228 1.05369 0.05773 35 7D 0 -0.01618 -0.00564 0.01671 0.05709 -0.03218 36 7D+1 -0.01676 -0.08926 -0.02169 -0.00351 -0.00650 37 7D-1 -0.02749 -0.03515 0.03311 -0.00752 -0.02706 38 7D+2 -0.02201 0.02928 -0.03777 0.04195 -0.04146 39 7D-2 -0.00638 0.01709 0.00512 0.09330 -0.02874 40 8D 0 0.06857 0.03634 -0.05940 -0.20087 0.12812 41 8D+1 0.07891 0.33115 0.07950 0.02134 0.03630 42 8D-1 0.08945 0.13132 -0.12411 0.03134 0.10589 43 8D+2 0.06506 -0.09675 0.13792 -0.14970 0.15597 44 8D-2 0.04394 -0.04014 -0.02131 -0.33099 0.11731 45 3 Cu 1S 0.02505 -0.32737 -0.95947 0.52506 -0.36730 46 2S 0.02780 -0.70331 -1.92646 1.00282 -0.65011 47 3S -0.12613 -0.50695 1.51396 -2.14197 -1.39174 48 4PX 0.00184 0.01132 0.00575 0.01347 -0.00830 49 4PY -0.00265 0.00044 -0.00590 -0.00331 0.00285 50 4PZ -0.00026 0.01624 0.00286 -0.00145 -0.01371 51 5PX 0.02127 -0.39477 -0.56303 0.03690 -0.27771 52 5PY -0.03079 0.31286 0.36185 -0.24187 0.00184 53 5PZ -0.08526 -0.81702 -1.02958 0.23714 -0.25485 54 6PX 0.01530 -0.03888 -0.11205 -0.15558 -0.32378 55 6PY -0.08408 -0.22915 -0.21360 -0.28298 0.77004 56 6PZ -0.18082 0.08993 0.33737 -0.42183 -0.06166 57 7D 0 -0.01180 0.10967 0.03361 -0.01001 -0.03360 58 7D+1 0.01308 0.03293 0.06488 -0.02445 0.00295 59 7D-1 -0.02392 0.00594 -0.03481 -0.00320 -0.03173 60 7D+2 -0.01427 -0.02614 0.00598 0.00439 -0.02864 61 7D-2 -0.02512 -0.03034 -0.05288 -0.02193 -0.02538 62 8D 0 0.03555 -0.36692 -0.14428 0.03143 0.11673 63 8D+1 -0.04607 -0.12326 -0.23203 0.09103 -0.02742 64 8D-1 0.07494 -0.01323 0.12432 0.00905 0.11754 65 8D+2 0.04772 0.09381 -0.01699 -0.01634 0.09503 66 8D-2 0.07681 0.11182 0.19187 0.06422 0.08927 67 4 Cu 1S 0.23395 -0.03987 -0.41504 0.13093 0.45183 68 2S 0.53160 -0.05060 -0.83937 0.27732 0.81097 69 3S -0.86721 1.43431 0.45743 -0.47595 -1.50162 70 4PX -0.00273 0.00674 -0.00162 -0.02024 -0.01190 71 4PY -0.00208 -0.00460 0.02784 -0.01398 -0.06676 72 4PZ 0.00229 0.00405 -0.00705 0.03828 0.00177 73 5PX -0.09104 -0.10036 0.03332 -0.08618 -0.15463 74 5PY -0.29864 1.11358 -0.71029 -1.24937 0.20856 75 5PZ 0.01992 -0.19945 -0.15131 -0.39204 -0.07522 76 6PX -0.05801 -0.03763 0.24938 -0.07794 0.30337 77 6PY -0.20337 -0.09923 0.67437 0.35144 0.52875 78 6PZ 0.09249 -0.35739 -0.13606 0.23399 0.59534 79 7D 0 0.01971 -0.01773 -0.03085 -0.02961 0.00041 80 7D+1 0.00604 -0.01287 -0.00602 0.02170 -0.00783 81 7D-1 0.03046 0.03321 -0.00415 -0.02573 -0.00021 82 7D+2 0.06018 0.03737 -0.10260 -0.00572 0.00712 83 7D-2 -0.01995 0.05286 -0.02529 -0.02301 0.00757 84 8D 0 -0.09870 0.07912 0.12321 0.04573 -0.02564 85 8D+1 -0.01240 0.04885 0.03141 -0.07144 0.03359 86 8D-1 -0.10895 -0.12298 0.01421 0.11619 0.02165 87 8D+2 -0.25590 -0.12911 0.37590 -0.02325 -0.05316 88 8D-2 0.11208 -0.20298 0.08585 0.14849 0.01855 89 5 Cu 1S 0.02129 -0.03451 0.00260 -1.36956 0.36368 90 2S 0.08347 -0.00448 0.00363 -2.56566 0.72352 91 3S 0.90435 0.71619 -0.02456 2.62813 -2.16338 92 4PX 0.01308 0.01804 -0.00504 0.03134 -0.00404 93 4PY 0.00224 -0.01105 -0.00191 -0.00756 0.00789 94 4PZ -0.00979 -0.00851 -0.00654 -0.01799 -0.00004 95 5PX -0.36611 -0.45508 0.08420 0.57443 -0.14333 96 5PY 0.30910 0.18873 0.04108 -0.48404 0.02167 97 5PZ 0.11917 0.24011 0.08953 -0.20773 0.08440 98 6PX -0.13103 0.27550 -0.25574 -0.16939 0.02355 99 6PY 0.06070 0.24708 -0.16998 0.28458 -0.81739 100 6PZ 0.06496 -0.34611 -0.31770 0.02638 0.38003 101 7D 0 0.02753 0.03214 -0.00965 -0.01053 0.03414 102 7D+1 0.01192 0.03614 0.01422 -0.02303 0.01146 103 7D-1 -0.01035 -0.00250 -0.02008 0.00972 0.00937 104 7D+2 0.00278 0.00059 0.02132 0.01454 0.02517 105 7D-2 0.04794 0.05117 -0.00577 -0.02424 0.04848 106 8D 0 -0.09244 -0.10184 0.02344 0.06238 -0.13273 107 8D+1 -0.03054 -0.12303 -0.04235 0.10588 -0.04366 108 8D-1 0.04939 0.00633 0.06426 -0.03304 -0.03156 109 8D+2 -0.00493 0.00399 -0.06550 -0.04835 -0.09465 110 8D-2 -0.17212 -0.16025 0.02019 0.12353 -0.19133 111 6 Cu 1S 0.21565 0.00491 0.44539 0.14185 0.51162 112 2S 0.49433 0.03346 0.89480 0.29820 0.92544 113 3S -0.82589 1.21893 -0.70204 -0.50380 -1.57698 114 4PX -0.00181 0.00168 0.00418 -0.03466 0.01613 115 4PY -0.00271 -0.00865 -0.02654 -0.02227 -0.04738 116 4PZ 0.00329 -0.00143 0.01327 0.01471 0.04138 117 5PX 0.05391 -0.31883 -0.31675 0.69576 -0.01832 118 5PY -0.21126 0.99252 0.38285 -0.76397 0.17444 119 5PZ 0.22293 -0.53174 -0.30764 0.81412 0.17846 120 6PX -0.01204 0.25716 -0.04531 -0.33717 -0.56263 121 6PY -0.19106 0.07815 -0.53412 0.17789 0.03813 122 6PZ 0.15693 0.19954 0.49123 -0.19514 -0.80356 123 7D 0 0.00573 0.06633 0.03826 -0.00675 0.00001 124 7D+1 -0.00748 -0.01538 -0.03679 -0.00762 -0.00854 125 7D-1 0.05768 0.00799 0.06836 0.01032 -0.00218 126 7D+2 0.03779 0.04081 0.04067 -0.04238 0.00855 127 7D-2 -0.00090 0.00265 0.04231 -0.01736 0.00129 128 8D 0 0.00970 -0.25227 -0.12979 0.08835 0.04163 129 8D+1 0.04935 0.05468 0.12882 0.05389 0.05705 130 8D-1 -0.25616 -0.01522 -0.26516 -0.10482 -0.03523 131 8D+2 -0.15729 -0.14662 -0.14719 0.13880 -0.03112 132 8D-2 -0.00229 -0.00318 -0.16115 0.03098 -0.01345 133 7 Cu 1S -0.06132 1.20532 -0.07797 -0.06779 -1.01284 134 2S -0.08541 2.41042 -0.15366 -0.11235 -1.74065 135 3S 1.46405 -2.28421 0.19174 -0.06407 4.64763 136 4PX -0.01461 -0.00327 0.02163 -0.00098 -0.05499 137 4PY 0.01214 -0.00750 0.01420 0.00788 0.02422 138 4PZ 0.00418 0.00903 0.03169 -0.00374 0.02481 139 5PX 0.43684 0.80343 -0.86061 0.06398 0.50649 140 5PY -0.06428 0.45347 -0.53691 -0.06060 -0.24479 141 5PZ -0.23912 -0.86922 -1.16770 -0.00980 -0.19684 142 6PX 0.10972 -0.64890 0.75434 0.07023 0.98790 143 6PY 0.07061 0.01881 0.42762 0.07874 -0.64278 144 6PZ -0.11820 0.52430 0.99398 -0.13169 -0.45750 145 7D 0 0.00593 -0.06698 -0.12531 0.02307 0.00300 146 7D+1 0.03874 0.04817 0.03713 0.04397 0.01194 147 7D-1 -0.01087 -0.02798 0.00549 0.01277 -0.00248 148 7D+2 -0.03784 -0.09887 0.05163 -0.00649 -0.01322 149 7D-2 0.01078 -0.07216 0.06445 0.02218 0.00247 150 8D 0 -0.01021 0.24683 0.43947 -0.07517 -0.00960 151 8D+1 -0.12856 -0.15890 -0.12803 -0.16411 -0.03933 152 8D-1 0.04121 0.10673 -0.02412 -0.05070 0.00525 153 8D+2 0.13613 0.35736 -0.17784 0.02815 0.04301 154 8D-2 -0.02417 0.26466 -0.22937 -0.06426 -0.00451 155 8 C 1S -0.00527 -0.00738 0.00055 0.01650 0.00364 156 2S 0.14958 -0.22464 0.01749 0.74832 0.30273 157 3S -2.90446 1.15581 -0.08555 -2.13024 0.30907 158 4PX 0.03861 0.00890 -0.00465 0.02919 -0.07004 159 4PY 0.34387 -0.00097 0.00049 -0.01208 0.04037 160 4PZ -0.16631 -0.00438 -0.01292 -0.01678 0.02562 161 5PX -0.02900 -0.02219 0.28368 -0.58023 0.21843 162 5PY 0.74140 0.18012 0.15588 -0.89093 -1.80250 163 5PZ -0.28599 -0.02808 0.44384 0.81573 0.71710 164 9 O 1S 0.07964 -0.01083 0.00071 -0.00484 -0.01320 165 2S -1.90714 0.23652 -0.01851 0.24340 0.73722 166 3S 3.66543 -0.47706 0.03774 -0.47601 -1.87371 167 4PX -0.01581 -0.02514 0.05653 -0.05952 0.03001 168 4PY -0.01148 0.02225 0.03328 -0.01001 -0.03890 169 4PZ 0.01135 0.01682 0.08252 0.04872 0.00851 170 5PX 0.18649 0.06013 -0.21152 0.21915 -0.17879 171 5PY 0.99437 -0.15904 -0.11357 -0.03944 -0.18483 172 5PZ -0.51665 -0.00843 -0.31879 -0.15401 0.13765 171 172 V V EIGENVALUES -- 3.33703 6.48857 1 1 Cu 1S -0.64241 -0.26150 2 2S -1.09818 -0.36316 3 3S 1.69656 -2.44691 4 4PX 0.00883 0.00912 5 4PY 0.03268 0.01359 6 4PZ 0.01609 0.00274 7 5PX -0.30765 -0.28921 8 5PY 0.15993 0.15799 9 5PZ -0.10486 0.38648 10 6PX 0.34717 0.56801 11 6PY -0.06370 0.33390 12 6PZ 0.33580 0.87588 13 7D 0 0.00761 0.01437 14 7D+1 -0.00157 -0.00440 15 7D-1 -0.00684 -0.00877 16 7D+2 0.03381 0.03105 17 7D-2 -0.01355 -0.00947 18 8D 0 -0.02344 -0.06678 19 8D+1 0.00701 0.02038 20 8D-1 0.01816 0.02992 21 8D+2 -0.11378 -0.13217 22 8D-2 0.06142 0.04620 23 2 Cu 1S 0.05608 -1.00467 24 2S 0.09468 -1.53063 25 3S -0.37191 7.97877 26 4PX -0.02081 0.03195 27 4PY -0.01426 0.06552 28 4PZ -0.02551 -0.04951 29 5PX -0.07338 -0.45721 30 5PY -0.00607 -1.24497 31 5PZ -0.13883 0.82105 32 6PX -0.27272 -1.33953 33 6PY -0.03566 -0.45235 34 6PZ -0.35397 1.05270 35 7D 0 -0.02487 0.00659 36 7D+1 0.00491 0.01216 37 7D-1 0.00566 0.01986 38 7D+2 0.00544 0.01294 39 7D-2 0.01373 -0.00265 40 8D 0 0.07573 -0.03605 41 8D+1 -0.02090 -0.06309 42 8D-1 -0.01033 -0.09004 43 8D+2 -0.02354 -0.05706 44 8D-2 -0.03802 0.00383 45 3 Cu 1S 0.67238 -0.25852 46 2S 1.15012 -0.36162 47 3S -1.45572 -2.51584 48 4PX 0.02075 -0.00244 49 4PY -0.01418 0.00576 50 4PZ 0.02898 -0.01451 51 5PX 0.14458 -0.50739 52 5PY -0.29609 0.03044 53 5PZ -0.16167 0.03997 54 6PX 0.15520 -0.61964 55 6PY 0.29783 -0.37921 56 6PZ 0.34492 -0.79966 57 7D 0 0.00516 -0.00448 58 7D+1 0.02084 -0.01895 59 7D-1 -0.02831 0.02508 60 7D+2 -0.00541 0.00929 61 7D-2 -0.00448 0.01268 62 8D 0 -0.02795 0.02403 63 8D+1 -0.06886 0.07619 64 8D-1 0.10045 -0.10989 65 8D+2 0.01974 -0.04645 66 8D-2 0.00322 -0.05153 67 4 Cu 1S -1.33923 -1.96955 68 2S -2.41254 -3.24186 69 3S 1.70296 3.93084 70 4PX 0.00353 0.05419 71 4PY -0.02330 0.03090 72 4PZ 0.00300 0.05250 73 5PX 0.94281 0.43725 74 5PY 2.26838 0.78267 75 5PZ 0.00783 0.10673 76 6PX -0.85095 -0.61703 77 6PY -1.12444 -0.58584 78 6PZ -0.65212 -1.45983 79 7D 0 -0.01816 -0.00934 80 7D+1 0.01005 0.00964 81 7D-1 -0.01718 0.00929 82 7D+2 -0.02098 -0.00610 83 7D-2 0.06625 0.01381 84 8D 0 0.10592 0.07869 85 8D+1 -0.03688 -0.06830 86 8D-1 0.07732 -0.05517 87 8D+2 0.13639 0.07293 88 8D-2 -0.30244 -0.12274 89 5 Cu 1S 0.00630 -0.25370 90 2S 0.01153 -0.45022 91 3S 0.19062 -5.05746 92 4PX 0.00547 -0.01254 93 4PY 0.00275 -0.00467 94 4PZ 0.00672 0.01056 95 5PX -0.15264 0.88859 96 5PY -0.05105 -0.38075 97 5PZ -0.15012 -0.44568 98 6PX 0.24087 1.09854 99 6PY 0.20815 0.22876 100 6PZ 0.36992 -0.83157 101 7D 0 -0.02492 0.00100 102 7D+1 -0.00471 -0.00187 103 7D-1 0.01987 -0.00521 104 7D+2 -0.00924 -0.00137 105 7D-2 0.01901 0.00636 106 8D 0 0.09122 0.00195 107 8D+1 0.02111 0.00987 108 8D-1 -0.07971 0.01288 109 8D+2 0.04018 0.00157 110 8D-2 -0.07303 -0.01134 111 6 Cu 1S 1.34009 -1.91002 112 2S 2.41160 -3.13939 113 3S -1.75836 3.99848 114 4PX -0.00643 -0.03225 115 4PY 0.02572 -0.02261 116 4PZ -0.01111 -0.07074 117 5PX 0.38685 -0.17031 118 5PY -1.41352 0.37313 119 5PZ 1.93095 -0.69440 120 6PX -0.52753 1.15388 121 6PY 0.20165 0.53380 122 6PZ -1.37736 1.07645 123 7D 0 -0.04792 0.01555 124 7D+1 -0.00750 0.01220 125 7D-1 0.04396 -0.00506 126 7D+2 0.02267 -0.00097 127 7D-2 -0.02246 -0.00452 128 8D 0 0.20859 -0.12234 129 8D+1 0.04395 -0.09405 130 8D-1 -0.23528 0.07335 131 8D+2 -0.11832 0.02545 132 8D-2 0.08111 0.02908 133 7 Cu 1S 0.04244 -0.76525 134 2S 0.06972 -1.31763 135 3S -0.13978 -1.25360 136 4PX -0.00979 -0.01947 137 4PY -0.00873 -0.01564 138 4PZ -0.01993 0.02023 139 5PX -0.00078 -0.56074 140 5PY 0.02073 0.49889 141 5PZ 0.03557 0.14897 142 6PX -0.32927 -0.19245 143 6PY -0.18239 0.49320 144 6PZ -0.40640 -0.05444 145 7D 0 0.00686 -0.01050 146 7D+1 -0.00373 -0.00516 147 7D-1 0.00231 -0.01020 148 7D+2 -0.00352 -0.01127 149 7D-2 -0.00378 -0.00813 150 8D 0 -0.01482 0.04157 151 8D+1 0.01287 0.03450 152 8D-1 -0.01211 0.03636 153 8D+2 0.01335 0.03000 154 8D-2 0.00675 0.03310 155 8 C 1S -0.00043 -0.01444 156 2S -0.01476 -0.38888 157 3S 0.01522 0.40333 158 4PX -0.05599 -0.04528 159 4PY -0.02812 -0.05297 160 4PZ -0.09500 0.05316 161 5PX 1.73270 0.73705 162 5PY 1.14039 2.32689 163 5PZ 2.46836 -1.39985 164 9 O 1S 0.00031 -0.00308 165 2S -0.04530 -0.51571 166 3S 0.12696 1.68596 167 4PX 0.14097 0.04482 168 4PY 0.08844 0.02300 169 4PZ 0.20235 -0.03817 170 5PX -0.67803 -0.17985 171 5PY -0.39292 0.13945 172 5PZ -0.99847 0.05534 ALPHA DENSITY MATRIX. 1 2 3 4 5 1 1 Cu 1S 1.00564 2 2S 0.00972 0.20929 3 3S 0.00371 0.11234 0.18388 4 4PX 0.00107 0.00757 -0.00488 0.99601 5 4PY 0.00245 0.01580 -0.02610 0.00022 0.99615 6 4PZ 0.00158 0.01210 -0.02444 0.00008 0.00041 7 5PX -0.00037 -0.01071 -0.01784 0.01731 0.00015 8 5PY -0.00073 -0.00892 -0.03447 0.00016 0.02027 9 5PZ -0.00134 -0.01611 -0.03458 0.00047 0.00195 10 6PX 0.00013 0.00690 -0.00151 -0.00821 0.00143 11 6PY -0.00082 0.00549 -0.01256 0.00298 -0.00275 12 6PZ 0.00044 0.00777 -0.00654 0.00033 0.00325 13 7D 0 0.00076 0.00277 0.03358 -0.00042 -0.00165 14 7D+1 0.00007 -0.00332 -0.04630 -0.00029 -0.00026 15 7D-1 -0.00101 -0.01643 -0.10778 0.00050 -0.00005 16 7D+2 0.00010 0.00244 0.04374 0.00209 -0.00115 17 7D-2 0.00021 -0.00587 -0.00675 0.00039 -0.00058 18 8D 0 0.00043 0.00046 0.01177 -0.00014 -0.00052 19 8D+1 -0.00003 0.00049 -0.01443 -0.00034 0.00003 20 8D-1 -0.00026 -0.00242 -0.03430 0.00033 -0.00049 21 8D+2 0.00009 -0.00100 0.01406 0.00073 -0.00014 22 8D-2 0.00009 -0.00095 -0.00167 -0.00016 -0.00043 23 2 Cu 1S -0.00095 -0.00339 -0.00597 0.00012 0.00054 24 2S -0.00305 0.05073 0.01762 -0.00073 0.00741 25 3S -0.00291 -0.05051 -0.08261 -0.00431 0.00655 26 4PX 0.00016 -0.00165 -0.00134 0.00107 -0.00001 27 4PY -0.00029 -0.00895 -0.00097 -0.00076 0.00009 28 4PZ -0.00209 -0.02622 -0.01868 -0.00067 -0.00071 29 5PX 0.00078 0.01232 0.01115 -0.00456 0.00056 30 5PY 0.00017 0.02844 0.01445 0.00246 -0.00005 31 5PZ -0.00159 0.05006 -0.00329 0.00160 0.00492 32 6PX -0.00012 0.00752 -0.00029 -0.00280 0.00422 33 6PY 0.00045 0.01159 -0.00272 -0.00014 -0.00065 34 6PZ 0.00067 -0.00514 -0.01289 -0.00576 -0.00473 35 7D 0 -0.00114 -0.00129 0.03921 -0.00114 0.00806 36 7D+1 0.00166 0.01953 0.03797 -0.00738 -0.00001 37 7D-1 0.00220 0.02239 0.10291 0.00015 -0.00236 38 7D+2 -0.00050 -0.00477 -0.03293 -0.00091 0.00164 39 7D-2 0.00001 0.00422 0.00863 -0.00473 0.00080 40 8D 0 -0.00038 -0.00054 0.01316 0.00002 0.00251 41 8D+1 0.00053 0.00582 0.01239 -0.00275 -0.00002 42 8D-1 0.00079 0.00810 0.03602 0.00018 -0.00133 43 8D+2 -0.00023 -0.00275 -0.01226 -0.00041 0.00075 44 8D-2 0.00001 0.00132 0.00291 -0.00187 0.00029 45 3 Cu 1S 0.00037 -0.00143 -0.00058 -0.00036 -0.00032 46 2S -0.00140 -0.07138 -0.02149 0.00358 0.00008 47 3S -0.00061 -0.02226 0.00142 -0.00508 0.00406 48 4PX 0.00064 0.00130 0.00210 0.00030 -0.00012 49 4PY 0.00029 -0.00126 0.00861 0.00000 -0.00041 50 4PZ 0.00065 -0.00324 0.00376 -0.00079 -0.00023 51 5PX 0.00025 0.00711 0.00296 -0.00191 -0.00002 52 5PY -0.00018 -0.00089 -0.00268 -0.00085 0.00150 53 5PZ 0.00060 0.01903 0.01195 -0.00047 0.00049 54 6PX 0.00037 0.00793 0.01131 -0.00503 0.00108 55 6PY 0.00033 0.00244 0.00345 -0.00031 -0.00171 56 6PZ 0.00032 0.01963 0.01391 0.00134 -0.00040 57 7D 0 -0.00033 -0.01496 0.01446 -0.00140 -0.00007 58 7D+1 -0.00156 -0.01101 -0.07958 0.00055 0.00032 59 7D-1 -0.00104 -0.00638 -0.03782 0.00130 -0.00115 60 7D+2 0.00039 -0.00184 0.05890 0.00149 -0.00085 61 7D-2 -0.00060 -0.00703 -0.03549 0.00005 -0.00100 62 8D 0 -0.00003 -0.00634 0.00452 -0.00053 0.00005 63 8D+1 -0.00041 -0.00538 -0.02801 -0.00008 -0.00021 64 8D-1 -0.00026 -0.00199 -0.01299 0.00001 -0.00046 65 8D+2 0.00013 -0.00091 0.01991 0.00052 -0.00012 66 8D-2 -0.00015 -0.00216 -0.01172 -0.00006 -0.00036 67 4 Cu 1S -0.00140 -0.00338 -0.00289 0.00050 0.00080 68 2S -0.00360 0.05282 0.02451 0.00127 0.01028 69 3S -0.00358 -0.02171 -0.06540 -0.00773 0.02789 70 4PX 0.00052 0.00458 0.00380 0.00082 -0.00004 71 4PY -0.00206 -0.02998 -0.01584 -0.00076 0.00104 72 4PZ -0.00009 -0.00010 0.00014 -0.00081 0.00047 73 5PX 0.00091 -0.01123 -0.00078 -0.00484 -0.00051 74 5PY 0.00077 0.06526 0.00304 0.00069 0.00336 75 5PZ 0.00031 0.00094 0.00291 0.00346 -0.00016 76 6PX -0.00074 -0.00346 -0.00793 0.00543 -0.00379 77 6PY -0.00262 -0.03135 -0.02969 -0.00073 0.01114 78 6PZ -0.00055 0.00077 0.00102 0.00119 -0.00120 79 7D 0 0.00030 -0.01425 -0.02954 0.00263 -0.00584 80 7D+1 -0.00083 -0.00504 -0.01278 -0.00280 -0.00007 81 7D-1 0.00158 0.01831 0.07214 -0.00089 0.00672 82 7D+2 -0.00105 -0.03228 -0.08624 0.00431 -0.01012 83 7D-2 0.00124 0.02037 -0.00851 -0.00788 -0.00697 84 8D 0 0.00001 -0.00401 -0.00982 0.00020 0.00032 85 8D+1 -0.00028 -0.00035 -0.00410 -0.00091 -0.00009 86 8D-1 0.00058 0.00674 0.02488 -0.00025 0.00151 87 8D+2 -0.00067 -0.01071 -0.02927 0.00083 0.00016 88 8D-2 0.00011 0.00678 -0.00285 -0.00289 -0.00101 89 5 Cu 1S 0.00058 -0.00018 0.00051 0.00043 -0.00054 90 2S -0.00002 -0.02125 0.00439 -0.00715 0.00119 91 3S 0.00044 0.00757 0.02094 0.00252 -0.00469 92 4PX -0.00070 -0.00192 -0.00117 -0.00021 0.00001 93 4PY 0.00071 -0.00205 0.00444 0.00017 -0.00042 94 4PZ 0.00100 -0.00108 0.00731 0.00012 -0.00053 95 5PX -0.00026 -0.00266 -0.00743 -0.00095 0.00087 96 5PY -0.00010 0.00534 0.00208 0.00069 -0.00015 97 5PZ 0.00016 0.00283 0.00165 0.00133 -0.00091 98 6PX 0.00037 -0.00523 0.00078 -0.00111 0.00025 99 6PY 0.00085 0.00535 0.01176 0.00324 -0.00441 100 6PZ 0.00024 0.00947 0.01179 0.00189 0.00115 101 7D 0 -0.00004 0.00084 0.03079 -0.00048 -0.00042 102 7D+1 0.00065 0.01044 0.03192 0.00022 -0.00004 103 7D-1 -0.00314 -0.01594 -0.09419 -0.00101 0.00174 104 7D+2 0.00108 0.00809 0.05881 0.00080 0.00041 105 7D-2 0.00064 0.00905 -0.00583 0.00070 -0.00035 106 8D 0 -0.00001 0.00031 0.01011 0.00013 -0.00034 107 8D+1 0.00013 0.00421 0.01107 0.00018 0.00026 108 8D-1 -0.00100 -0.00569 -0.03164 -0.00040 0.00031 109 8D+2 0.00037 0.00276 0.02016 0.00019 0.00010 110 8D-2 0.00020 0.00449 -0.00136 0.00038 -0.00011 111 6 Cu 1S 0.00050 0.00158 -0.00045 -0.00008 -0.00162 112 2S 0.00026 -0.01741 0.01551 0.00043 -0.00654 113 3S 0.00132 0.01845 0.02401 -0.00083 -0.01098 114 4PX 0.00041 0.00101 0.00307 0.00115 -0.00040 115 4PY 0.00092 0.00437 0.00889 -0.00022 -0.00106 116 4PZ 0.00015 -0.00668 0.00366 -0.00058 -0.00001 117 5PX 0.00021 -0.00283 0.00460 -0.00292 -0.00089 118 5PY -0.00078 -0.02145 -0.00030 -0.00009 0.00161 119 5PZ 0.00023 0.02224 0.00663 0.00170 -0.00326 120 6PX 0.00029 -0.00141 0.00334 0.00152 -0.00153 121 6PY 0.00109 0.02546 0.01775 -0.00136 -0.00404 122 6PZ -0.00105 -0.02129 -0.00895 -0.00141 0.00410 123 7D 0 -0.00046 0.00459 0.01711 -0.00082 0.00060 124 7D+1 -0.00026 0.00936 -0.02662 0.00017 -0.00145 125 7D-1 -0.00204 -0.02125 -0.02049 0.00064 0.00000 126 7D+2 0.00179 0.01376 0.03068 0.00098 -0.00134 127 7D-2 -0.00083 -0.01267 0.00739 0.00152 0.00049 128 8D 0 -0.00019 0.00259 0.00559 -0.00007 -0.00006 129 8D+1 -0.00006 0.00142 -0.00958 0.00009 -0.00089 130 8D-1 -0.00064 -0.00855 -0.00838 0.00006 -0.00004 131 8D+2 0.00054 0.00491 0.01048 0.00042 -0.00031 132 8D-2 -0.00025 -0.00522 0.00186 0.00079 0.00023 133 7 Cu 1S -0.00101 -0.00312 -0.00261 0.00047 0.00074 134 2S -0.00279 0.08566 0.03238 0.00806 0.00656 135 3S -0.00102 -0.01316 -0.06130 0.01971 0.00469 136 4PX -0.00204 -0.01998 -0.01330 0.00071 -0.00046 137 4PY -0.00050 -0.00815 -0.00285 0.00088 -0.00014 138 4PZ -0.00078 -0.01331 -0.00723 0.00109 0.00008 139 5PX -0.00039 0.03321 -0.00540 0.00006 0.00323 140 5PY -0.00006 0.02119 0.00349 0.00061 0.00081 141 5PZ 0.00052 0.03873 0.01757 -0.00156 0.00271 142 6PX -0.00031 -0.00951 -0.01618 0.00899 -0.00060 143 6PY -0.00059 -0.00179 -0.00879 -0.00284 0.00503 144 6PZ -0.00064 0.00746 -0.00841 0.00236 -0.00181 145 7D 0 0.00129 0.01257 -0.01091 -0.00259 -0.00124 146 7D+1 0.00118 0.02060 0.08928 0.00776 0.00698 147 7D-1 0.00127 0.01440 0.07184 0.00688 0.00060 148 7D+2 -0.00101 -0.00588 0.00914 0.00141 0.00788 149 7D-2 0.00106 0.01480 0.08042 0.00975 0.00025 150 8D 0 0.00022 0.00455 -0.00365 0.00065 0.00010 151 8D+1 0.00055 0.00603 0.03058 0.00070 0.00167 152 8D-1 0.00051 0.00621 0.02438 0.00156 -0.00024 153 8D+2 -0.00019 -0.00171 0.00280 -0.00121 0.00215 154 8D-2 0.00062 0.00571 0.02779 0.00101 -0.00093 155 8 C 1S 0.00005 0.00684 -0.00804 -0.00035 0.00011 156 2S 0.00021 -0.01286 0.01519 0.00100 -0.00050 157 3S 0.00173 -0.02492 0.01574 0.00088 0.00034 158 4PX -0.00082 -0.03708 0.00046 -0.00221 0.00441 159 4PY -0.00123 -0.03091 0.01454 0.00096 0.00265 160 4PZ -0.00128 -0.03098 -0.03078 -0.00058 0.00569 161 5PX -0.00011 -0.01957 -0.01020 0.00011 0.00403 162 5PY 0.00073 -0.01821 -0.00598 -0.00066 0.00078 163 5PZ -0.00069 -0.01750 -0.01683 -0.00040 0.00082 164 9 O 1S -0.00007 -0.00120 -0.00742 0.00007 -0.00009 165 2S 0.00012 0.00383 0.01441 -0.00024 0.00018 166 3S -0.00020 0.00059 0.01798 -0.00033 0.00076 167 4PX 0.00105 0.02804 0.01720 0.00282 -0.00472 168 4PY 0.00151 0.01714 -0.01193 -0.00106 -0.00225 169 4PZ 0.00126 0.01565 0.02778 0.00011 -0.00510 170 5PX 0.00052 0.02161 0.01144 0.00136 -0.00406 171 5PY 0.00042 0.01143 0.00075 -0.00042 -0.00155 172 5PZ 0.00090 0.01694 0.01709 0.00024 -0.00311 6 7 8 9 10 6 4PZ 0.99585 7 5PX 0.00059 0.01396 8 5PY 0.00359 0.00247 0.02432 9 5PZ 0.02153 0.00236 0.00890 0.01628 10 6PX 0.00025 -0.00057 0.00584 0.00259 0.00937 11 6PY 0.00532 0.00079 0.00063 0.00204 0.00007 12 6PZ -0.00547 0.00038 0.00675 0.00152 0.00327 13 7D 0 0.00174 -0.00782 -0.02046 0.02297 -0.00099 14 7D+1 -0.00029 0.02624 0.00839 0.00851 0.02000 15 7D-1 -0.00081 0.00445 0.02579 0.03579 0.00193 16 7D+2 0.00092 0.01842 -0.03349 -0.00221 -0.00145 17 7D-2 0.00075 0.03014 -0.00692 0.00013 0.01140 18 8D 0 -0.00002 -0.00251 -0.00689 0.00724 -0.00047 19 8D+1 -0.00034 0.00837 0.00259 0.00254 0.00677 20 8D-1 -0.00101 0.00140 0.00828 0.01129 0.00078 21 8D+2 0.00048 0.00634 -0.01084 -0.00058 -0.00058 22 8D-2 0.00046 0.00974 -0.00273 0.00011 0.00390 23 2 Cu 1S 0.00016 0.00038 0.00105 0.00220 0.00025 24 2S 0.00795 0.00785 -0.01072 -0.01579 -0.00953 25 3S 0.03202 0.00708 0.01328 0.02309 -0.00614 26 4PX 0.00027 -0.00414 0.00002 -0.00124 0.00500 27 4PY 0.00101 0.00167 -0.00277 -0.00165 0.00091 28 4PZ 0.00025 0.00018 0.00108 0.00543 0.00383 29 5PX -0.00097 0.00506 0.00091 -0.00058 0.00212 30 5PY -0.00149 -0.00407 0.00165 0.00293 0.00391 31 5PZ 0.00468 -0.00152 0.00747 0.00796 0.00318 32 6PX -0.00057 0.00590 0.00304 0.00069 -0.00699 33 6PY -0.00199 -0.00054 0.00855 -0.00016 0.00341 34 6PZ 0.01151 0.00135 0.01600 0.00726 0.00155 35 7D 0 0.00901 -0.00260 -0.02849 -0.03769 0.00779 36 7D+1 -0.00049 0.01452 0.00144 -0.00741 -0.00672 37 7D-1 0.00928 0.00299 -0.01084 -0.04885 -0.00940 38 7D+2 -0.00252 0.01144 -0.00321 0.01372 -0.00376 39 7D-2 -0.00005 0.01768 -0.00304 0.00085 -0.02521 40 8D 0 0.00034 -0.00094 -0.00927 -0.01240 0.00252 41 8D+1 0.00017 0.00446 0.00045 -0.00244 -0.00243 42 8D-1 0.00204 0.00086 -0.00376 -0.01619 -0.00290 43 8D+2 -0.00076 0.00402 -0.00104 0.00463 -0.00133 44 8D-2 -0.00003 0.00596 -0.00114 0.00037 -0.00854 45 3 Cu 1S -0.00082 -0.00032 -0.00057 -0.00026 -0.00027 46 2S 0.00027 -0.01192 -0.01279 -0.00989 -0.01378 47 3S -0.00693 -0.00763 -0.00960 -0.00400 -0.00842 48 4PX -0.00040 -0.00136 0.00024 -0.00069 -0.00415 49 4PY 0.00017 -0.00175 0.00094 -0.00259 0.00099 50 4PZ -0.00020 0.00020 -0.00070 -0.00187 0.00121 51 5PX -0.00086 0.00470 0.00329 -0.00200 0.00016 52 5PY -0.00232 0.00009 -0.00682 0.00040 -0.00281 53 5PZ -0.00186 -0.00373 0.00457 0.00259 0.00165 54 6PX 0.00024 -0.00113 -0.00187 -0.00200 0.00038 55 6PY 0.00147 0.00106 0.00296 0.00033 -0.00142 56 6PZ -0.00363 -0.00090 0.00118 -0.00227 0.00321 57 7D 0 0.00154 -0.00413 -0.00903 -0.00424 0.00849 58 7D+1 0.00065 0.01349 0.00790 0.01556 -0.00311 59 7D-1 0.00125 0.00483 0.00142 0.00487 0.01198 60 7D+2 -0.00004 -0.00889 -0.00614 -0.01316 -0.02147 61 7D-2 0.00158 0.00212 0.00602 0.00128 0.00010 62 8D 0 0.00041 -0.00152 -0.00296 -0.00121 0.00275 63 8D+1 -0.00027 0.00460 0.00297 0.00550 -0.00131 64 8D-1 0.00012 0.00190 0.00055 0.00166 0.00410 65 8D+2 -0.00003 -0.00286 -0.00233 -0.00460 -0.00734 66 8D-2 0.00018 0.00070 0.00212 0.00064 0.00021 67 4 Cu 1S 0.00013 -0.00111 -0.00067 -0.00009 0.00020 68 2S 0.00361 -0.00034 -0.03317 -0.00846 -0.01144 69 3S -0.00093 -0.00297 -0.00485 0.00286 0.00172 70 4PX -0.00008 -0.00272 -0.00157 0.00170 0.00584 71 4PY -0.00121 -0.00075 -0.00146 0.00096 0.00081 72 4PZ 0.00031 0.00335 0.00069 -0.00176 0.00430 73 5PX 0.00096 0.00551 -0.00129 -0.00190 -0.00250 74 5PY 0.00651 -0.00395 0.02325 0.00047 0.00859 75 5PZ -0.00110 -0.00448 -0.00332 -0.00019 -0.00621 76 6PX 0.00404 0.00121 -0.00310 0.00028 -0.00590 77 6PY -0.00070 0.00347 -0.01565 0.00014 -0.01364 78 6PZ 0.00386 0.00195 -0.00376 0.00068 -0.00380 79 7D 0 -0.00494 -0.01383 0.01523 0.02349 0.00314 80 7D+1 0.00115 0.00972 0.00320 0.00109 -0.01637 81 7D-1 -0.00755 0.00213 -0.03503 0.01226 -0.00821 82 7D+2 -0.00391 -0.00713 0.03583 0.01047 0.00322 83 7D-2 0.00086 0.02506 0.02948 -0.00192 -0.00084 84 8D 0 -0.00167 -0.00469 0.00593 0.00802 0.00175 85 8D+1 0.00037 0.00312 0.00130 0.00047 -0.00509 86 8D-1 -0.00250 0.00084 -0.01144 0.00369 -0.00254 87 8D+2 -0.00107 -0.00256 0.01311 0.00385 0.00191 88 8D-2 0.00010 0.00820 0.00879 -0.00071 -0.00097 89 5 Cu 1S -0.00100 0.00017 -0.00053 -0.00016 0.00045 90 2S 0.00175 0.02089 -0.00912 -0.01073 -0.00563 91 3S -0.00408 0.00580 -0.00632 -0.00982 0.00391 92 4PX 0.00041 0.00014 0.00119 0.00009 0.00142 93 4PY -0.00040 -0.00023 0.00076 -0.00152 0.00411 94 4PZ -0.00007 0.00082 -0.00152 -0.00079 0.00268 95 5PX 0.00021 0.00151 -0.00274 0.00190 -0.00293 96 5PY -0.00178 0.00116 -0.00155 -0.00154 -0.00108 97 5PZ -0.00070 -0.00023 -0.00513 0.00094 -0.00262 98 6PX -0.00017 0.00064 0.00025 0.00020 0.00079 99 6PY -0.00078 -0.00376 -0.00013 -0.00178 0.00339 100 6PZ -0.00399 -0.00117 -0.00337 -0.00295 -0.00009 101 7D 0 0.00081 -0.00497 -0.00555 -0.00571 0.02184 102 7D+1 -0.00147 0.00187 -0.00220 -0.00539 -0.00432 103 7D-1 0.00086 -0.00698 0.01345 0.01446 -0.00561 104 7D+2 -0.00122 -0.00091 -0.00975 -0.00308 -0.00463 105 7D-2 0.00012 0.00017 0.00137 0.00322 -0.02098 106 8D 0 0.00051 -0.00189 -0.00224 -0.00199 0.00707 107 8D+1 -0.00031 0.00041 -0.00064 -0.00199 -0.00136 108 8D-1 0.00005 -0.00204 0.00474 0.00486 -0.00186 109 8D+2 -0.00018 -0.00040 -0.00315 -0.00119 -0.00143 110 8D-2 0.00025 -0.00032 0.00057 0.00117 -0.00677 111 6 Cu 1S -0.00064 0.00002 0.00144 0.00027 0.00139 112 2S 0.00119 -0.00033 0.02303 -0.00190 0.00462 113 3S -0.00090 0.00294 0.02543 0.00469 -0.00248 114 4PX -0.00014 -0.00317 0.00005 -0.00060 0.00023 115 4PY -0.00062 0.00060 0.00361 0.00107 0.00201 116 4PZ 0.00028 0.00086 -0.00298 -0.00264 0.00056 117 5PX -0.00023 0.00996 -0.00294 -0.00034 -0.00563 118 5PY -0.00337 -0.00016 -0.01447 -0.00345 -0.01239 119 5PZ 0.00075 -0.00379 0.01012 0.00597 0.00442 120 6PX -0.00166 -0.00394 -0.00449 -0.00224 -0.00085 121 6PY 0.00037 0.00056 0.01005 -0.00046 0.00479 122 6PZ -0.00115 -0.00003 -0.01258 -0.00040 -0.00753 123 7D 0 0.00148 0.00076 -0.00520 -0.00955 0.00584 124 7D+1 0.00139 -0.00036 0.01315 0.00325 0.00255 125 7D-1 0.00016 -0.00026 0.00875 0.00698 0.00645 126 7D+2 -0.00058 -0.00597 0.00084 -0.00158 0.00286 127 7D-2 -0.00026 -0.00546 -0.00489 0.00086 -0.00673 128 8D 0 0.00099 0.00016 -0.00110 -0.00319 0.00219 129 8D+1 0.00036 0.00021 0.00414 0.00141 0.00072 130 8D-1 -0.00032 -0.00020 0.00213 0.00258 0.00178 131 8D+2 0.00003 -0.00207 -0.00042 -0.00070 0.00092 132 8D-2 -0.00028 -0.00178 -0.00163 0.00031 -0.00217 133 7 Cu 1S 0.00041 0.00084 0.00013 0.00087 0.00015 134 2S 0.00603 -0.01847 -0.00628 -0.00773 0.00246 135 3S 0.00935 0.01217 0.00953 0.00744 0.01054 136 4PX -0.00029 0.00340 0.00136 0.00171 -0.00376 137 4PY 0.00018 -0.00062 -0.00216 -0.00006 -0.00643 138 4PZ 0.00025 -0.00080 -0.00017 -0.00234 -0.00679 139 5PX 0.00255 0.00613 0.00177 0.00181 0.00358 140 5PY 0.00152 0.00407 0.00109 0.00168 0.00223 141 5PZ -0.00113 0.00338 0.00402 0.00188 0.00233 142 6PX -0.00066 0.00597 0.00646 0.00431 0.00386 143 6PY -0.00209 0.00055 0.00523 0.00441 0.00466 144 6PZ 0.00199 -0.00083 0.00805 0.00584 0.00448 145 7D 0 -0.00767 0.00897 0.00256 0.02995 0.00888 146 7D+1 -0.00172 -0.03345 -0.02874 -0.01218 -0.00041 147 7D-1 -0.00204 -0.03064 -0.00929 0.00331 -0.00138 148 7D+2 0.00365 -0.00615 -0.02730 -0.00426 -0.01098 149 7D-2 0.00692 -0.03387 -0.01369 -0.02730 -0.00889 150 8D 0 -0.00214 0.00293 0.00068 0.01002 0.00278 151 8D+1 -0.00122 -0.01116 -0.00996 -0.00447 -0.00020 152 8D-1 -0.00110 -0.01016 -0.00287 0.00109 -0.00048 153 8D+2 0.00062 -0.00232 -0.00937 -0.00148 -0.00385 154 8D-2 0.00160 -0.01123 -0.00455 -0.00915 -0.00276 155 8 C 1S 0.00072 0.00064 0.00103 -0.00168 0.00202 156 2S -0.00161 -0.00015 -0.00325 0.00349 -0.00669 157 3S -0.00192 -0.00631 -0.00129 0.00566 0.00008 158 4PX -0.00111 0.00487 -0.02761 -0.00338 -0.01144 159 4PY -0.00224 -0.00354 -0.01531 0.00178 0.00233 160 4PZ -0.00051 0.00216 -0.02990 -0.00490 -0.01935 161 5PX 0.00107 0.00061 -0.01014 -0.00004 -0.00587 162 5PY -0.00154 -0.00176 -0.00331 0.00236 -0.00284 163 5PZ 0.00222 0.00016 -0.01356 -0.00268 -0.00776 164 9 O 1S -0.00010 0.00032 0.00139 0.00077 -0.00400 165 2S 0.00052 -0.00052 -0.00275 -0.00188 0.00762 166 3S -0.00072 -0.00062 -0.00245 -0.00116 0.01140 167 4PX 0.00048 -0.00575 0.02589 0.00357 0.01210 168 4PY 0.00109 0.00630 0.01325 0.00138 -0.00922 169 4PZ -0.00002 -0.00004 0.02784 0.00553 0.02547 170 5PX 0.00004 -0.00339 0.01681 0.00189 0.00835 171 5PY 0.00032 0.00270 0.00776 0.00049 -0.00027 172 5PZ -0.00026 0.00027 0.01888 0.00333 0.01342 11 12 13 14 15 11 6PY 0.00859 12 6PZ 0.00013 0.00923 13 7D 0 -0.00938 0.00923 0.74168 14 7D+1 0.00703 0.01513 0.00045 0.75488 15 7D-1 0.03651 0.02312 -0.00196 -0.00162 0.75150 16 7D+2 -0.02171 -0.01230 -0.00467 -0.00370 0.00275 17 7D-2 0.00713 0.00226 0.00040 -0.00365 -0.00245 18 8D 0 -0.00321 0.00306 0.24599 0.00067 -0.00052 19 8D+1 0.00253 0.00521 0.00038 0.24981 -0.00013 20 8D-1 0.01260 0.00807 -0.00074 0.00009 0.24947 21 8D+2 -0.00752 -0.00436 -0.00078 -0.00045 0.00022 22 8D-2 0.00264 0.00082 -0.00026 -0.00040 -0.00029 23 2 Cu 1S 0.00141 0.00048 0.00295 -0.00110 -0.00024 24 2S -0.00142 -0.00291 0.03760 -0.00411 0.00597 25 3S 0.01657 0.00886 0.10363 -0.02271 0.07082 26 4PX -0.00095 -0.00110 0.00031 0.00588 0.00068 27 4PY 0.00385 -0.00587 -0.01153 0.00093 0.00165 28 4PZ 0.00429 -0.00626 -0.01031 0.00071 -0.01005 29 5PX -0.00071 -0.00043 -0.00927 -0.03314 0.00518 30 5PY -0.00267 0.00281 0.04939 -0.00359 -0.01493 31 5PZ 0.00515 0.00482 0.06112 -0.01668 0.03747 32 6PX 0.00344 -0.00087 -0.02545 -0.03134 0.03602 33 6PY -0.00972 0.00733 -0.01809 0.01669 -0.04121 34 6PZ -0.00786 0.00969 -0.03060 -0.01046 -0.01660 35 7D 0 0.01869 -0.00775 -0.00490 0.00127 -0.02017 36 7D+1 -0.01167 -0.00016 0.00056 0.02180 0.00279 37 7D-1 -0.01545 -0.00099 -0.02068 -0.00052 0.00918 38 7D+2 0.01381 -0.00583 0.00700 -0.00051 -0.00658 39 7D-2 0.00561 -0.00470 0.00036 0.01199 -0.00050 40 8D 0 0.00641 -0.00225 0.00000 0.00009 -0.00289 41 8D+1 -0.00393 -0.00027 -0.00031 0.00296 0.00085 42 8D-1 -0.00531 -0.00014 -0.00347 -0.00033 0.00126 43 8D+2 0.00464 -0.00207 0.00072 -0.00032 -0.00051 44 8D-2 0.00206 -0.00170 0.00018 0.00235 0.00008 45 3 Cu 1S -0.00004 -0.00053 -0.00086 -0.00181 -0.00036 46 2S -0.01076 -0.01217 -0.00462 -0.01411 -0.00631 47 3S -0.00832 -0.01421 -0.04322 -0.09576 0.01715 48 4PX -0.00160 0.00193 0.00030 -0.00147 0.00056 49 4PY -0.00294 -0.00137 -0.00191 -0.00072 -0.00048 50 4PZ -0.00054 -0.00339 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0.00126 -0.00246 -0.00052 -0.00027 0.00145 71 4PY -0.00173 0.00160 0.01019 0.00147 -0.00441 72 4PZ -0.00348 0.00517 0.00323 -0.00053 0.00739 73 5PX -0.00103 -0.00346 -0.00540 0.01079 0.00292 74 5PY 0.00433 0.01154 -0.06029 0.00380 0.01420 75 5PZ -0.00148 -0.00185 -0.00409 0.00896 -0.04124 76 6PX -0.00006 -0.00192 -0.01477 -0.00356 0.00238 77 6PY 0.00516 -0.01420 0.01595 0.01218 -0.00223 78 6PZ 0.00262 -0.00543 0.01728 0.01920 -0.00680 79 7D 0 0.00480 -0.01653 -0.00315 -0.00204 0.00955 80 7D+1 0.00367 0.00304 -0.00300 -0.00644 -0.00586 81 7D-1 -0.01060 -0.01267 0.01454 -0.00568 0.02494 82 7D+2 -0.00065 0.00449 0.00440 -0.00166 0.00592 83 7D-2 -0.00392 -0.00576 -0.01050 0.00680 0.00471 84 8D 0 0.00127 -0.00486 -0.00033 0.00022 0.00139 85 8D+1 0.00138 0.00134 -0.00089 -0.00087 -0.00071 86 8D-1 -0.00373 -0.00431 0.00421 -0.00047 0.00358 87 8D+2 -0.00046 0.00210 0.00079 -0.00069 0.00067 88 8D-2 -0.00125 -0.00252 -0.00234 0.00141 0.00156 89 5 Cu 1S -0.00065 0.00034 0.00024 0.00152 -0.00268 90 2S -0.00629 -0.00856 -0.01070 0.01019 -0.01228 91 3S -0.01023 -0.00306 0.02330 0.05551 -0.07322 92 4PX 0.00167 -0.00238 -0.00066 -0.00027 0.00042 93 4PY -0.00434 0.00083 -0.00045 0.00157 -0.00057 94 4PZ -0.00003 -0.00435 -0.00078 0.00031 -0.00177 95 5PX 0.00386 -0.00137 -0.00874 -0.00211 0.00788 96 5PY -0.00167 -0.00102 0.00926 0.00591 -0.00915 97 5PZ -0.00044 -0.00283 0.00242 0.00492 -0.01049 98 6PX -0.00055 0.00073 0.00939 0.00229 0.00022 99 6PY -0.00298 0.00227 -0.00364 0.00746 -0.01056 100 6PZ 0.00304 -0.00098 0.01969 0.00364 0.00922 101 7D 0 0.01201 -0.01775 0.00247 -0.00113 -0.00103 102 7D+1 0.00429 -0.00081 0.00221 -0.00015 0.00601 103 7D-1 0.00425 -0.00504 0.00086 0.00173 -0.00421 104 7D+2 -0.00546 -0.00566 0.00547 -0.00415 -0.00093 105 7D-2 -0.00267 -0.00264 0.00146 -0.00254 0.00435 106 8D 0 0.00407 -0.00605 0.00067 -0.00031 -0.00082 107 8D+1 0.00154 -0.00007 0.00091 -0.00075 0.00329 108 8D-1 0.00128 -0.00180 0.00013 0.00123 -0.00270 109 8D+2 -0.00206 -0.00173 0.00172 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-0.00037 0.00134 0.00060 0.00084 0.00078 132 8D-2 0.00136 -0.00044 0.00012 0.00016 -0.00096 133 7 Cu 1S 0.00200 0.00077 -0.00077 0.00033 -0.00012 134 2S 0.02694 0.01940 -0.00632 0.00491 0.00339 135 3S 0.06943 0.04727 -0.01460 0.03878 0.01939 136 4PX -0.00183 -0.01072 -0.00033 -0.00207 -0.00138 137 4PY -0.01085 -0.00154 -0.00048 -0.00154 0.00079 138 4PZ -0.00543 -0.00801 0.00261 0.00138 0.00066 139 5PX 0.02594 0.04242 -0.00515 0.01501 0.00859 140 5PY 0.03738 -0.00330 -0.00424 0.00866 0.00019 141 5PZ 0.03167 0.03635 -0.01078 -0.00638 0.00035 142 6PX 0.00899 -0.00306 -0.00091 -0.00355 0.00186 143 6PY 0.00714 -0.01558 -0.00045 -0.00259 -0.00025 144 6PZ -0.00851 -0.01297 -0.00096 -0.01471 0.00186 145 7D 0 -0.00276 -0.00257 0.00047 0.00159 0.00200 146 7D+1 0.00091 -0.01138 0.00558 0.00011 0.00166 147 7D-1 -0.01190 0.00002 0.00272 -0.00033 0.00011 148 7D+2 0.01428 -0.01472 -0.00037 -0.00147 -0.00307 149 7D-2 -0.01748 -0.00262 -0.00123 -0.00277 0.00042 150 8D 0 -0.00157 0.00033 -0.00008 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-0.00460 -0.00016 -0.00085 0.00006 171 5PY -0.00351 0.00211 -0.00107 -0.00004 -0.00018 172 5PZ -0.00023 -0.00165 0.00027 0.00027 -0.00126 21 22 23 24 25 21 8D+2 0.08253 22 8D-2 -0.00072 0.08289 23 2 Cu 1S 0.00027 -0.00003 1.00406 24 2S 0.00090 0.00122 0.00541 0.14311 25 3S -0.00596 0.00464 0.01766 0.00890 0.27324 26 4PX -0.00039 0.00057 0.00090 0.00252 -0.02619 27 4PY -0.00106 0.00021 0.00299 0.01688 -0.03359 28 4PZ 0.00087 0.00019 -0.00185 -0.00874 0.03198 29 5PX 0.00546 -0.00089 -0.00188 -0.00082 -0.02347 30 5PY 0.00063 -0.00284 -0.00220 -0.02139 -0.04562 31 5PZ -0.00156 0.00083 0.00216 0.00929 0.03419 32 6PX 0.01889 0.01064 -0.00100 0.01856 0.00727 33 6PY -0.00988 -0.00356 -0.00361 0.01121 -0.03188 34 6PZ 0.00019 0.00335 0.00212 -0.01793 0.00680 35 7D 0 0.00258 0.00089 0.00012 0.00023 0.00451 36 7D+1 0.00204 0.00382 0.00048 -0.00521 -0.03989 37 7D-1 -0.00285 -0.00029 0.00043 -0.00790 -0.08734 38 7D+2 -0.00061 -0.00020 0.00003 -0.00305 -0.04188 39 7D-2 0.00186 -0.00035 -0.00013 0.00618 0.07018 40 8D 0 0.00059 0.00030 0.00022 -0.00007 0.00229 41 8D+1 0.00096 0.00068 0.00029 -0.00246 -0.01288 42 8D-1 -0.00066 -0.00026 0.00008 -0.00345 -0.02951 43 8D+2 0.00001 -0.00014 0.00000 -0.00123 -0.01395 44 8D-2 0.00064 0.00006 0.00027 0.00240 0.02488 45 3 Cu 1S 0.00005 0.00003 -0.00094 -0.00301 -0.00283 46 2S -0.00134 -0.00500 -0.00330 0.05137 -0.04902 47 3S 0.01191 0.00476 -0.00592 0.01818 -0.08234 48 4PX -0.00024 -0.00044 -0.00026 -0.00939 -0.03077 49 4PY -0.00040 -0.00001 0.00029 0.00193 -0.00989 50 4PZ 0.00006 0.00021 -0.00040 -0.00497 -0.00701 51 5PX 0.00275 0.00107 -0.00204 0.01987 -0.02139 52 5PY 0.00053 0.00030 -0.00040 -0.00271 -0.00299 53 5PZ 0.00421 0.00254 -0.00137 0.00226 -0.01864 54 6PX 0.00263 0.00440 -0.00079 -0.00123 -0.01593 55 6PY 0.00420 0.00443 0.00075 0.00333 0.00997 56 6PZ -0.00347 0.00130 -0.00104 0.00891 -0.00608 57 7D 0 -0.00018 0.00036 -0.00147 -0.01093 -0.03432 58 7D+1 0.00068 -0.00173 -0.00015 0.01096 0.06680 59 7D-1 -0.00274 -0.00005 0.00045 0.00621 -0.00504 60 7D+2 -0.00002 -0.00088 0.00170 0.02228 0.09636 61 7D-2 -0.00082 -0.00015 0.00227 0.02753 0.04482 62 8D 0 0.00015 0.00011 -0.00053 -0.00414 -0.01167 63 8D+1 0.00028 -0.00083 -0.00013 0.00421 0.02202 64 8D-1 -0.00102 0.00007 0.00018 0.00221 -0.00172 65 8D+2 0.00007 -0.00027 0.00063 0.00767 0.03236 66 8D-2 -0.00031 0.00001 0.00081 0.00870 0.01510 67 4 Cu 1S -0.00095 0.00015 -0.00152 -0.00269 0.00326 68 2S -0.01122 -0.00470 -0.00414 0.05091 -0.02821 69 3S -0.04082 -0.01024 -0.00291 0.00792 0.00111 70 4PX -0.00152 0.00283 0.00010 -0.00366 0.01030 71 4PY 0.00320 0.00147 -0.00106 -0.01431 0.00055 72 4PZ 0.00095 0.00052 0.00138 0.01383 0.01230 73 5PX 0.01232 -0.01222 0.00069 0.00791 -0.00790 74 5PY -0.02613 -0.01970 -0.00103 0.00751 -0.01933 75 5PZ -0.00587 -0.00214 0.00225 -0.02444 0.00484 76 6PX 0.00307 -0.00323 -0.00013 0.00365 0.00337 77 6PY 0.00779 -0.00029 0.00043 0.01347 0.01220 78 6PZ 0.00623 0.00280 0.00064 0.01020 0.01468 79 7D 0 -0.00118 -0.00042 -0.00074 -0.00715 0.07258 80 7D+1 0.00044 0.00084 -0.00027 0.00838 0.03814 81 7D-1 0.00093 0.00178 -0.00029 -0.02427 -0.11743 82 7D+2 -0.00352 -0.00381 -0.00118 -0.01654 -0.06395 83 7D-2 -0.00201 0.00315 0.00157 0.02518 -0.01376 84 8D 0 -0.00041 -0.00032 -0.00026 -0.00323 0.02376 85 8D+1 -0.00002 -0.00013 -0.00013 0.00309 0.01361 86 8D-1 0.00019 0.00070 -0.00006 -0.00696 -0.03958 87 8D+2 -0.00111 -0.00073 -0.00042 -0.00713 -0.02178 88 8D-2 0.00072 0.00001 0.00046 0.00933 -0.00388 89 5 Cu 1S -0.00004 0.00044 -0.00112 -0.00352 -0.00062 90 2S 0.00427 0.00429 -0.00225 0.09413 -0.03713 91 3S -0.00634 0.00877 -0.00248 0.02783 -0.11122 92 4PX -0.00009 0.00005 0.00069 0.00872 0.01510 93 4PY 0.00030 0.00014 0.00004 -0.00552 -0.02526 94 4PZ -0.00034 0.00014 -0.00050 -0.00377 -0.00008 95 5PX 0.00275 0.00033 0.00004 -0.00885 0.01920 96 5PY -0.00043 0.00040 -0.00087 0.01232 -0.01724 97 5PZ -0.00151 0.00053 0.00037 0.00121 -0.00517 98 6PX -0.00412 -0.00361 0.00078 0.00244 0.01934 99 6PY -0.00800 -0.00454 -0.00083 -0.01557 -0.02967 100 6PZ 0.00154 0.00313 -0.00016 0.00465 -0.00074 101 7D 0 -0.00047 0.00229 -0.00118 -0.02350 -0.08541 102 7D+1 -0.00065 -0.00006 0.00007 -0.00234 -0.03194 103 7D-1 0.00237 0.00224 -0.00091 -0.00450 0.03470 104 7D+2 0.00024 -0.00068 -0.00173 -0.02022 -0.01227 105 7D-2 -0.00115 0.00016 -0.00117 -0.03278 -0.15444 106 8D 0 -0.00031 0.00089 -0.00074 -0.00833 -0.02936 107 8D+1 -0.00025 0.00007 -0.00015 -0.00131 -0.01135 108 8D-1 0.00105 0.00109 -0.00028 -0.00108 0.01161 109 8D+2 0.00008 -0.00035 -0.00070 -0.00646 -0.00430 110 8D-2 -0.00053 -0.00002 -0.00094 -0.01201 -0.05295 111 6 Cu 1S -0.00004 -0.00041 -0.00155 -0.00284 0.00309 112 2S -0.00171 -0.00250 -0.00434 0.04940 -0.03213 113 3S 0.00737 -0.02406 -0.00319 0.00554 -0.00164 114 4PX -0.00118 -0.00089 -0.00074 -0.00808 -0.00601 115 4PY 0.00043 -0.00018 -0.00161 -0.01713 -0.01049 116 4PZ -0.00027 0.00028 0.00020 0.00742 -0.01124 117 5PX 0.00543 0.00132 -0.00123 0.02103 -0.00017 118 5PY 0.00137 -0.00157 -0.00212 0.01612 -0.01199 119 5PZ 0.00162 -0.00439 -0.00061 -0.00564 0.01404 120 6PX -0.00525 -0.00548 -0.00069 -0.01152 -0.01405 121 6PY 0.00007 0.00069 -0.00002 0.00318 -0.00102 122 6PZ 0.00662 -0.00697 -0.00023 -0.01093 -0.01001 123 7D 0 -0.00030 0.00020 0.00091 0.01330 -0.07538 124 7D+1 -0.00030 0.00103 0.00021 0.00156 0.01854 125 7D-1 0.00270 -0.00270 -0.00193 -0.02294 -0.01866 126 7D+2 -0.00097 0.00066 -0.00046 -0.02521 -0.09441 127 7D-2 0.00102 -0.00024 0.00015 0.01624 0.09824 128 8D 0 -0.00018 0.00006 0.00025 0.00513 -0.02455 129 8D+1 0.00002 0.00039 0.00007 0.00192 0.00670 130 8D-1 0.00142 -0.00098 -0.00064 -0.00903 -0.00635 131 8D+2 -0.00021 0.00063 -0.00011 -0.00840 -0.03238 132 8D-2 0.00048 -0.00010 -0.00001 0.00451 0.03303 133 7 Cu 1S 0.00079 0.00051 -0.00186 -0.00632 0.00290 134 2S 0.00785 0.00672 -0.00512 0.04153 -0.05515 135 3S 0.02292 0.01577 0.00190 -0.02947 -0.03851 136 4PX 0.00063 -0.00203 -0.00160 -0.01160 -0.00654 137 4PY -0.00342 0.00108 0.00039 0.00074 0.00533 138 4PZ -0.00133 -0.00191 0.00093 0.00760 0.00245 139 5PX 0.00840 0.01446 -0.00090 0.01195 -0.01237 140 5PY 0.01236 -0.00107 -0.00022 0.00318 -0.00115 141 5PZ 0.01030 0.01250 0.00068 -0.00971 0.00865 142 6PX 0.00323 -0.00124 0.00056 -0.00331 -0.00868 143 6PY 0.00242 -0.00531 -0.00042 -0.00535 -0.00495 144 6PZ -0.00274 -0.00445 -0.00022 0.00439 0.00739 145 7D 0 -0.00028 0.00089 0.00042 -0.00418 0.00643 146 7D+1 -0.00070 -0.00146 -0.00053 -0.03422 -0.13357 147 7D-1 -0.00174 -0.00034 -0.00069 -0.01661 0.01673 148 7D+2 0.00138 -0.00171 0.00014 0.00885 0.12042 149 7D-2 -0.00444 -0.00231 0.00120 0.00710 0.00734 150 8D 0 -0.00031 0.00068 0.00018 -0.00093 0.00198 151 8D+1 -0.00028 0.00033 -0.00031 -0.01133 -0.04566 152 8D-1 0.00013 -0.00015 -0.00023 -0.00530 0.00583 153 8D+2 -0.00042 0.00073 0.00018 0.00340 0.04113 154 8D-2 -0.00091 -0.00126 0.00046 0.00289 0.00201 155 8 C 1S -0.00155 -0.00017 -0.00098 0.01151 -0.00484 156 2S 0.00316 0.00137 0.00172 -0.02047 0.01161 157 3S 0.00428 -0.00713 0.00336 -0.06780 0.00994 158 4PX 0.00581 0.00314 0.00015 0.00337 -0.00102 159 4PY 0.00415 0.00050 -0.00125 -0.03169 -0.01287 160 4PZ 0.00090 0.00196 0.00058 0.01196 0.01002 161 5PX -0.00178 -0.00093 0.00041 -0.00517 0.00259 162 5PY 0.00075 -0.00505 0.00039 -0.02749 -0.01097 163 5PZ 0.00198 -0.00289 -0.00039 0.01590 0.00494 164 9 O 1S 0.00021 -0.00022 -0.00011 -0.00221 0.00681 165 2S -0.00042 0.00051 0.00031 0.00710 -0.01411 166 3S -0.00111 0.00061 -0.00147 0.00011 -0.03023 167 4PX -0.00435 -0.00212 0.00036 -0.00719 -0.00200 168 4PY -0.00151 0.00033 0.00227 0.02241 0.01808 169 4PZ 0.00031 -0.00214 -0.00135 -0.00518 -0.01179 170 5PX -0.00181 -0.00156 -0.00006 -0.00294 -0.00274 171 5PY -0.00135 0.00068 0.00000 0.01156 0.00314 172 5PZ -0.00011 -0.00051 -0.00008 -0.00366 -0.00309 26 27 28 29 30 26 4PX 0.99943 27 4PY -0.00094 0.99779 28 4PZ 0.00037 0.00126 0.99863 29 5PX 0.00991 0.00597 -0.00141 0.05107 30 5PY 0.00665 0.01651 -0.00644 -0.00450 0.03618 31 5PZ -0.00167 -0.00595 0.01514 0.00276 0.00936 32 6PX -0.02334 0.00736 -0.00783 0.00514 -0.00733 33 6PY 0.00813 -0.01144 -0.01345 -0.00003 0.00809 34 6PZ -0.00812 -0.01265 -0.01964 0.00100 0.00391 35 7D 0 0.00055 0.00173 0.00277 -0.00571 -0.03160 36 7D+1 0.00004 -0.00171 -0.00114 -0.00463 0.01517 37 7D-1 -0.00015 -0.00055 0.00127 0.00585 -0.01024 38 7D+2 -0.00281 0.00044 -0.00054 0.03948 -0.02328 39 7D-2 -0.00185 0.00139 -0.00068 0.04185 -0.00934 40 8D 0 0.00054 0.00051 0.00120 -0.00156 -0.01032 41 8D+1 0.00013 -0.00064 -0.00024 -0.00152 0.00520 42 8D-1 -0.00011 0.00006 -0.00018 0.00203 -0.00256 43 8D+2 -0.00059 0.00046 -0.00027 0.01286 -0.00733 44 8D-2 -0.00069 -0.00020 -0.00035 0.01365 -0.00386 45 3 Cu 1S 0.00192 0.00078 0.00050 0.00156 0.00068 46 2S 0.02421 0.00652 0.01215 -0.04626 -0.00626 47 3S 0.01530 0.00912 0.00600 0.00211 0.00979 48 4PX 0.00075 -0.00090 0.00049 0.00262 0.00480 49 4PY 0.00019 0.00030 0.00059 0.00043 -0.00148 50 4PZ -0.00124 0.00016 0.00044 0.00617 -0.00008 51 5PX 0.00255 0.00527 0.00007 0.01093 0.00029 52 5PY 0.00328 -0.00140 -0.00014 -0.00292 0.00036 53 5PZ 0.00296 0.00009 -0.00304 0.00130 0.00508 54 6PX -0.00435 -0.00082 -0.00613 0.00426 0.00191 55 6PY -0.00711 0.00261 -0.00258 0.00091 -0.00395 56 6PZ 0.00233 0.00221 0.00438 0.00562 0.00148 57 7D 0 -0.00418 0.00114 -0.00587 0.02969 -0.01099 58 7D+1 0.01006 0.00235 -0.00092 -0.03965 -0.00215 59 7D-1 0.00308 -0.00285 0.00035 -0.00961 0.01000 60 7D+2 0.00887 0.00301 0.00662 -0.04088 -0.02964 61 7D-2 0.00516 -0.00645 0.00441 -0.04035 0.02197 62 8D 0 -0.00074 0.00049 -0.00193 0.00963 -0.00382 63 8D+1 0.00271 0.00087 -0.00149 -0.01389 -0.00078 64 8D-1 0.00086 -0.00131 -0.00015 -0.00311 0.00345 65 8D+2 0.00165 0.00139 0.00185 -0.01355 -0.01009 66 8D-2 0.00129 -0.00288 0.00126 -0.01321 0.00733 67 4 Cu 1S -0.00002 0.00115 -0.00126 -0.00091 -0.00039 68 2S -0.00406 0.00652 -0.01076 0.00727 -0.00591 69 3S 0.00720 0.01252 -0.00097 -0.00500 -0.00836 70 4PX 0.00168 -0.00077 -0.00077 -0.00447 -0.00005 71 4PY 0.00028 0.00115 0.00191 -0.00261 -0.00121 72 4PZ -0.00077 0.00124 0.00090 0.00319 -0.00666 73 5PX -0.00628 0.00204 0.00193 0.00970 -0.00280 74 5PY -0.00068 -0.00281 -0.00988 0.00930 0.00925 75 5PZ 0.00214 -0.00819 0.00171 -0.00865 0.00468 76 6PX 0.00448 -0.00339 -0.00089 -0.00211 -0.00230 77 6PY 0.00126 0.00687 0.01070 -0.00556 -0.00699 78 6PZ -0.00486 0.00404 0.00459 -0.00061 -0.00437 79 7D 0 0.00001 0.00791 -0.00480 -0.01202 -0.01953 80 7D+1 0.00347 0.00249 -0.00273 -0.00705 -0.00569 81 7D-1 0.00393 -0.00525 0.01206 -0.01089 0.03171 82 7D+2 0.00016 0.00209 0.00338 0.00064 0.00936 83 7D-2 -0.00419 -0.00306 0.00235 0.01328 0.01601 84 8D 0 0.00008 0.00243 -0.00022 -0.00385 -0.00580 85 8D+1 0.00169 0.00055 -0.00071 -0.00204 -0.00200 86 8D-1 0.00069 -0.00061 0.00268 -0.00349 0.01052 87 8D+2 0.00015 0.00117 0.00064 -0.00006 0.00381 88 8D-2 -0.00175 -0.00053 0.00043 0.00408 0.00509 89 5 Cu 1S -0.00095 0.00226 -0.00029 0.00021 0.00014 90 2S -0.01614 0.01889 0.00301 0.04231 -0.03003 91 3S -0.00073 0.00370 -0.00097 0.00748 0.02184 92 4PX 0.00041 0.00021 -0.00005 0.00056 -0.00294 93 4PY -0.00106 0.00050 0.00072 0.00114 0.00042 94 4PZ 0.00050 -0.00013 0.00020 -0.00293 0.00054 95 5PX -0.00328 -0.00044 -0.00005 0.00145 -0.00483 96 5PY 0.00111 0.00198 -0.00306 -0.00484 0.00411 97 5PZ -0.00068 -0.00219 -0.00221 -0.00002 0.00115 98 6PX 0.00283 0.00044 0.00180 0.00329 -0.00681 99 6PY 0.00837 -0.00330 -0.00198 -0.00130 0.00997 100 6PZ -0.00156 0.00348 0.00535 -0.00132 0.00075 101 7D 0 0.00686 -0.00722 -0.00343 -0.03536 0.02754 102 7D+1 0.00085 -0.00294 0.00563 -0.00707 0.00819 103 7D-1 -0.00217 0.00325 -0.00717 0.00491 -0.00116 104 7D+2 0.01041 0.00384 -0.00193 -0.05615 -0.00907 105 7D-2 0.01015 -0.01461 -0.00318 -0.02268 0.06515 106 8D 0 0.00096 -0.00094 -0.00085 -0.01239 0.00957 107 8D+1 0.00009 -0.00028 0.00209 -0.00266 0.00314 108 8D-1 -0.00038 0.00078 -0.00309 0.00190 -0.00054 109 8D+2 0.00340 0.00199 -0.00039 -0.01851 -0.00300 110 8D-2 0.00084 -0.00258 -0.00053 -0.00819 0.02268 111 6 Cu 1S 0.00067 0.00164 -0.00035 0.00133 0.00084 112 2S 0.00505 0.01265 0.00186 -0.00231 -0.01305 113 3S -0.00012 0.00854 -0.01284 0.00743 -0.00198 114 4PX 0.00262 -0.00091 0.00023 -0.00612 0.00441 115 4PY -0.00123 -0.00007 -0.00059 0.00618 0.00713 116 4PZ -0.00007 0.00053 0.00141 0.00113 0.00020 117 5PX -0.00719 0.00683 -0.00164 0.01111 -0.00653 118 5PY 0.00749 0.00482 0.00097 -0.00925 -0.00360 119 5PZ -0.00083 -0.00186 -0.00602 -0.00107 0.00228 120 6PX 0.01147 -0.00378 0.00092 0.00121 0.00527 121 6PY -0.00598 0.00009 -0.00551 0.00516 0.00188 122 6PZ 0.00394 0.00243 0.00512 -0.00300 0.00260 123 7D 0 -0.00421 -0.00697 0.00229 0.01727 0.03189 124 7D+1 0.00045 -0.00192 -0.00341 -0.00371 0.00792 125 7D-1 0.00001 0.00279 -0.00611 0.00361 0.00478 126 7D+2 -0.00684 -0.00603 -0.00134 0.01560 0.03534 127 7D-2 0.00264 0.01107 0.00085 -0.03161 -0.04172 128 8D 0 -0.00073 -0.00102 0.00078 0.00544 0.01035 129 8D+1 0.00001 -0.00060 -0.00119 -0.00131 0.00209 130 8D-1 0.00013 0.00073 -0.00243 0.00084 0.00200 131 8D+2 -0.00239 -0.00061 -0.00025 0.00488 0.01215 132 8D-2 -0.00006 0.00252 0.00001 -0.01109 -0.01365 133 7 Cu 1S 0.00208 0.00064 -0.00168 0.00147 -0.00061 134 2S 0.02024 -0.00403 -0.01214 -0.03609 0.01761 135 3S 0.00370 -0.00249 -0.00141 0.00164 0.01090 136 4PX 0.00145 0.00002 0.00121 0.00109 -0.00201 137 4PY 0.00054 0.00043 0.00078 -0.00263 -0.00281 138 4PZ 0.00100 0.00113 0.00210 -0.00578 -0.00123 139 5PX -0.00161 0.00081 -0.00544 0.00665 0.00218 140 5PY 0.00027 -0.00115 -0.00344 0.00116 0.00217 141 5PZ -0.00520 -0.00382 -0.00413 0.00596 0.00410 142 6PX 0.00166 0.00301 0.00684 0.00930 0.00178 143 6PY -0.00067 0.00480 0.00412 0.00101 0.00247 144 6PZ 0.00833 0.00174 0.00714 -0.00055 0.00132 145 7D 0 0.00158 -0.00017 0.00360 0.00439 0.00056 146 7D+1 -0.01528 0.00060 0.00790 0.05847 -0.00109 147 7D-1 -0.00233 0.00533 0.00062 0.01513 -0.02317 148 7D+2 0.00718 0.00162 -0.00831 -0.03749 -0.02393 149 7D-2 0.00156 -0.00624 -0.00007 -0.01310 0.01385 150 8D 0 0.00079 0.00005 0.00166 0.00152 0.00017 151 8D+1 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0.00176 -0.00740 -0.00726 0.00173 71 4PY -0.00853 -0.00483 0.00173 0.00247 -0.00719 72 4PZ 0.00242 -0.00183 0.00558 0.00788 0.00350 73 5PX -0.00485 0.00499 -0.00372 -0.00296 -0.00512 74 5PY 0.01372 0.00344 0.01873 0.01715 0.02166 75 5PZ -0.00164 -0.00799 -0.00082 0.00387 -0.03406 76 6PX -0.00152 0.00054 0.00062 -0.00135 -0.01618 77 6PY -0.00592 -0.00770 -0.01516 -0.02812 0.00325 78 6PZ 0.00515 0.00808 -0.00994 -0.00750 0.00135 79 7D 0 0.03199 -0.01085 -0.01537 -0.01358 0.01058 80 7D+1 0.00622 0.02488 -0.00263 -0.00021 -0.00504 81 7D-1 -0.05216 0.00970 0.00489 0.00162 0.01268 82 7D+2 -0.01748 0.00047 0.01753 0.00165 0.01364 83 7D-2 0.00223 -0.01027 0.00725 -0.01050 0.00601 84 8D 0 0.01101 -0.00364 -0.00418 -0.00324 0.00225 85 8D+1 0.00251 0.00807 -0.00080 -0.00024 -0.00044 86 8D-1 -0.01716 0.00326 0.00202 0.00062 0.00216 87 8D+2 -0.00565 0.00027 0.00656 0.00178 0.00291 88 8D-2 0.00113 -0.00339 0.00178 -0.00430 0.00040 89 5 Cu 1S -0.00023 -0.00296 0.00142 0.00142 0.00047 90 2S -0.01610 0.01058 0.01001 -0.01111 -0.01294 91 3S -0.01444 -0.01524 0.02278 0.00102 -0.04959 92 4PX -0.00118 0.00310 -0.00456 -0.00477 -0.00478 93 4PY -0.00219 -0.00611 0.01223 -0.00374 0.00777 94 4PZ -0.00130 -0.00393 -0.00492 -0.00197 0.00351 95 5PX 0.00000 0.00527 -0.00842 -0.00477 0.01194 96 5PY 0.00089 -0.00351 0.00506 -0.00261 -0.02676 97 5PZ -0.00206 -0.00685 0.00096 -0.00229 -0.01969 98 6PX 0.00098 -0.00876 0.00121 -0.00165 0.00999 99 6PY -0.00313 -0.01364 0.00800 0.00157 0.00022 100 6PZ 0.00136 0.00479 -0.00863 -0.00988 0.02257 101 7D 0 -0.00090 -0.01853 -0.02512 -0.05194 -0.01110 102 7D+1 -0.02583 0.00441 -0.01116 -0.00526 -0.00587 103 7D-1 0.04846 0.00778 0.01182 0.03973 0.00595 104 7D+2 0.00389 -0.01244 -0.00210 -0.00415 -0.00135 105 7D-2 0.01660 0.05143 0.00627 0.01789 -0.00601 106 8D 0 -0.00058 -0.00643 -0.00846 -0.01765 -0.00336 107 8D+1 -0.00845 0.00196 -0.00394 -0.00183 -0.00017 108 8D-1 0.01611 0.00235 0.00420 0.01332 0.00038 109 8D+2 0.00128 -0.00461 -0.00021 -0.00107 -0.00047 110 8D-2 0.00583 0.01737 0.00205 0.00606 -0.00264 111 6 Cu 1S 0.00138 -0.00095 0.00142 0.00211 0.00089 112 2S -0.00400 0.03115 0.02168 0.02713 -0.00020 113 3S 0.01082 0.01355 0.03266 0.03873 -0.06498 114 4PX -0.00071 0.01342 -0.00272 0.00319 0.00331 115 4PY 0.00238 -0.00230 0.00167 0.00183 0.00694 116 4PZ -0.00486 -0.00347 0.00095 -0.00404 0.00104 117 5PX -0.00104 0.01500 -0.00302 0.00031 -0.01621 118 5PY -0.01287 -0.01439 0.00545 -0.01452 -0.03403 119 5PZ 0.01205 0.00743 0.00008 0.00863 -0.00879 120 6PX -0.00357 -0.01941 0.00415 -0.00757 0.00065 121 6PY 0.00598 0.01333 0.00679 0.01616 -0.00691 122 6PZ -0.00881 -0.01756 -0.00146 -0.01004 -0.01414 123 7D 0 -0.01762 -0.00299 0.01323 -0.01373 -0.01370 124 7D+1 0.00998 0.01516 -0.01292 -0.00609 -0.00246 125 7D-1 0.01431 0.00202 -0.00463 -0.01936 0.00331 126 7D+2 0.00046 -0.00283 0.01032 0.00842 -0.00336 127 7D-2 -0.00083 0.00886 0.00691 0.02127 0.00527 128 8D 0 -0.00551 -0.00014 0.00440 -0.00408 -0.00331 129 8D+1 0.00303 0.00528 -0.00394 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0.00684 0.00110 169 4PZ 0.00546 0.02740 0.01748 0.05245 0.00526 170 5PX 0.00859 0.00832 0.01589 0.02022 0.00000 171 5PY 0.00308 0.01751 -0.00088 0.00723 0.00061 172 5PZ 0.00681 0.01966 0.00872 0.02966 0.00253 36 37 38 39 40 36 7D+1 0.74448 37 7D-1 0.00066 0.74815 38 7D+2 0.00208 0.00081 0.75079 39 7D-2 -0.00399 0.00088 0.00467 0.74650 40 8D 0 -0.00129 0.00003 0.00065 0.00003 0.08024 41 8D+1 0.24314 0.00060 0.00019 -0.00139 -0.00034 42 8D-1 0.00068 0.24446 0.00080 -0.00042 -0.00010 43 8D+2 0.00023 0.00075 0.24501 0.00172 0.00037 44 8D-2 -0.00145 -0.00057 0.00158 0.24534 0.00033 45 3 Cu 1S 0.00197 0.00049 0.00002 -0.00183 0.00040 46 2S 0.02471 0.00617 0.00308 -0.00853 0.00368 47 3S 0.10534 0.01002 0.05617 -0.01721 0.00303 48 4PX -0.00935 -0.00227 -0.00717 -0.00577 -0.00077 49 4PY -0.00235 0.00217 -0.00411 0.00629 0.00015 50 4PZ 0.00142 0.00071 -0.00550 -0.00125 0.00241 51 5PX 0.04647 0.01084 0.03925 0.01158 0.00000 52 5PY 0.01323 -0.00461 0.00463 -0.01468 -0.00276 53 5PZ 0.01393 -0.00062 0.02072 0.00346 -0.00837 54 6PX 0.00341 0.00502 0.00046 -0.00297 -0.00242 55 6PY -0.00991 0.00205 0.01008 0.02395 0.00253 56 6PZ 0.01306 -0.00661 0.00126 -0.00881 0.00882 57 7D 0 0.01890 0.00580 -0.00648 0.00271 0.00190 58 7D+1 0.00362 0.00229 -0.01077 -0.01119 0.00207 59 7D-1 0.00289 -0.00333 -0.00792 0.01353 0.00113 60 7D+2 -0.00901 -0.00543 -0.00546 -0.01081 -0.00024 61 7D-2 -0.00772 0.00883 -0.01343 0.01820 -0.00060 62 8D 0 0.00451 0.00180 -0.00147 0.00180 0.00009 63 8D+1 0.00090 0.00054 -0.00145 -0.00274 -0.00042 64 8D-1 0.00055 -0.00082 -0.00198 0.00303 0.00001 65 8D+2 -0.00128 0.00029 -0.00179 -0.00135 0.00050 66 8D-2 -0.00104 0.00071 -0.00337 0.00270 -0.00015 67 4 Cu 1S 0.00063 0.00044 0.00032 0.00043 -0.00020 68 2S 0.01433 -0.01938 -0.00517 0.00765 0.00301 69 3S 0.03427 -0.10436 -0.04887 -0.00995 0.02323 70 4PX -0.00447 -0.00137 -0.00310 0.00220 0.00080 71 4PY -0.00421 0.00955 0.00008 0.00000 -0.00213 72 4PZ 0.00173 -0.01272 -0.00392 -0.00224 -0.00021 73 5PX 0.00384 0.01037 0.02046 -0.00051 -0.00168 74 5PY 0.02966 -0.04325 0.00333 -0.01208 0.00719 75 5PZ -0.01295 0.05190 0.01162 0.01068 -0.01179 76 6PX 0.00052 -0.00053 -0.00376 0.01177 -0.00544 77 6PY -0.01356 -0.00446 0.00126 0.00989 0.00065 78 6PZ -0.01821 -0.00034 0.01221 0.01050 0.00037 79 7D 0 -0.00167 0.02117 0.01506 0.00510 0.00170 80 7D+1 0.01006 0.00845 0.00764 -0.01543 -0.00085 81 7D-1 0.00168 -0.01436 -0.00082 -0.00038 0.00214 82 7D+2 0.00917 0.01117 -0.00107 -0.00071 0.00266 83 7D-2 -0.01664 -0.01149 -0.00404 0.00241 0.00150 84 8D 0 -0.00035 0.00483 0.00429 0.00000 0.00015 85 8D+1 0.00115 0.00109 0.00097 -0.00384 0.00013 86 8D-1 -0.00107 -0.00434 -0.00077 0.00004 0.00003 87 8D+2 0.00190 0.00331 -0.00018 -0.00069 0.00036 88 8D-2 -0.00400 -0.00287 -0.00106 0.00056 -0.00003 89 5 Cu 1S -0.00025 0.00179 0.00205 -0.00047 -0.00020 90 2S -0.02039 0.01164 0.01499 -0.02697 -0.00433 91 3S -0.01736 0.06578 0.02903 -0.12028 -0.01702 92 4PX -0.00103 0.00254 -0.00966 -0.00855 -0.00007 93 4PY 0.00307 -0.00158 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3S 0.01621 -0.00923 -0.07886 0.09292 -0.02183 114 4PX 0.00143 -0.00017 0.00663 -0.00161 0.00039 115 4PY 0.00174 0.00090 0.00917 -0.01247 0.00112 116 4PZ 0.00126 0.00597 -0.00245 0.00187 0.00050 117 5PX -0.00404 0.00282 -0.01151 0.02302 -0.00542 118 5PY 0.00001 0.01317 -0.05062 0.05109 -0.01176 119 5PZ 0.00391 -0.02449 0.00549 -0.00271 -0.00294 120 6PX 0.01475 0.00296 -0.01736 -0.01080 0.00012 121 6PY 0.00263 -0.00109 0.00036 0.00562 -0.00214 122 6PZ 0.01015 0.01539 -0.00241 0.00017 -0.00513 123 7D 0 -0.00437 -0.00542 -0.00745 0.00700 -0.00377 124 7D+1 -0.00633 0.00978 -0.00044 -0.00121 -0.00100 125 7D-1 0.01917 0.02266 0.00698 -0.00552 0.00137 126 7D+2 0.00162 -0.00327 0.00783 0.02134 -0.00059 127 7D-2 0.00149 0.00430 0.02291 -0.00267 0.00090 128 8D 0 -0.00144 -0.00249 -0.00187 0.00123 -0.00083 129 8D+1 -0.00270 0.00112 -0.00053 0.00020 -0.00061 130 8D-1 0.00418 0.00515 0.00211 -0.00131 -0.00002 131 8D+2 -0.00049 -0.00079 0.00159 0.00396 -0.00003 132 8D-2 0.00029 0.00228 0.00529 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-0.04963 168 4PY 0.12696 0.00449 -0.08027 -0.19309 0.15324 169 4PZ -0.06199 -0.01222 -0.04981 0.15293 0.02547 170 5PX 0.00169 0.00364 0.04805 -0.03692 -0.04716 171 5PY 0.01812 -0.00752 -0.03585 -0.04184 0.02478 172 5PZ -0.00911 -0.00185 -0.04774 0.02495 -0.01830 161 162 163 164 165 161 5PX 0.02494 162 5PY 0.00860 0.02246 163 5PZ 0.01787 0.00802 0.03956 164 9 O 1S 0.00072 -0.00197 0.00018 1.05919 165 2S -0.00218 -0.00211 0.00247 -0.12883 0.30015 166 3S -0.00249 -0.00792 0.00541 -0.12753 0.26772 167 4PX 0.02664 -0.01239 -0.03529 0.00221 -0.00400 168 4PY -0.01492 0.02212 -0.01133 0.01692 -0.03070 169 4PZ -0.03439 -0.01402 -0.00170 -0.00836 0.01534 170 5PX 0.00130 -0.00972 -0.02435 0.00160 -0.00389 171 5PY -0.01068 -0.00062 -0.00825 0.01383 -0.03342 172 5PZ -0.02408 -0.00966 -0.01881 -0.00666 0.01622 166 167 168 169 170 166 3S 0.27294 167 4PX -0.01650 0.45319 168 4PY -0.12519 0.02809 0.42518 169 4PZ 0.06137 0.07010 0.03958 0.50556 170 5PX -0.00664 0.19314 0.00933 0.04478 0.08708 171 5PY -0.04972 0.00824 0.11728 0.05308 0.00604 172 5PZ 0.02425 0.04529 0.05249 0.21056 0.02963 171 172 171 5PY 0.04068 172 5PZ 0.03313 0.09941 BETA DENSITY MATRIX. 1 2 3 4 5 1 1 Cu 1S 1.00561 2 2S 0.00860 0.18287 3 3S 0.00322 0.09350 0.17176 4 4PX 0.00106 0.00719 -0.00497 0.99604 5 4PY 0.00244 0.01863 -0.02494 0.00023 0.99618 6 4PZ 0.00153 0.01125 -0.02514 0.00008 0.00050 7 5PX -0.00036 -0.01009 -0.01785 0.01723 0.00021 8 5PY -0.00103 -0.02798 -0.04215 -0.00003 0.02080 9 5PZ -0.00132 -0.01632 -0.03373 0.00046 0.00207 10 6PX -0.00009 -0.00093 -0.00512 -0.00827 0.00211 11 6PY -0.00082 0.00760 -0.01192 0.00297 -0.00270 12 6PZ 0.00027 0.00087 -0.00994 0.00027 0.00377 13 7D 0 0.00092 0.00547 0.03367 -0.00037 -0.00198 14 7D+1 -0.00005 -0.00515 -0.04783 -0.00042 -0.00002 15 7D-1 -0.00075 -0.01290 -0.10232 0.00054 -0.00066 16 7D+2 0.00034 0.00668 0.04332 0.00201 -0.00176 17 7D-2 0.00034 -0.00353 -0.00466 0.00061 -0.00074 18 8D 0 0.00051 0.00132 0.01173 -0.00013 -0.00062 19 8D+1 -0.00009 -0.00007 -0.01491 -0.00037 0.00012 20 8D-1 -0.00017 -0.00167 -0.03270 0.00033 -0.00060 21 8D+2 0.00022 0.00040 0.01388 0.00071 -0.00032 22 8D-2 0.00015 -0.00025 -0.00106 -0.00011 -0.00046 23 2 Cu 1S -0.00094 -0.00330 -0.00595 0.00012 0.00052 24 2S -0.00318 0.05077 0.01573 -0.00079 0.00750 25 3S -0.00268 -0.04618 -0.08234 -0.00455 0.00619 26 4PX 0.00021 -0.00019 -0.00024 0.00113 -0.00020 27 4PY -0.00025 -0.00818 -0.00015 -0.00074 -0.00005 28 4PZ -0.00196 -0.02373 -0.01675 -0.00064 -0.00108 29 5PX 0.00060 0.00571 0.00716 -0.00470 0.00112 30 5PY 0.00001 0.02475 0.01245 0.00247 0.00041 31 5PZ -0.00194 0.04069 -0.00961 0.00151 0.00588 32 6PX -0.00037 -0.00321 -0.00538 -0.00273 0.00489 33 6PY 0.00025 0.00515 -0.00531 -0.00017 -0.00004 34 6PZ 0.00033 -0.01970 -0.01929 -0.00585 -0.00353 35 7D 0 -0.00104 -0.00046 0.04159 -0.00105 0.00758 36 7D+1 0.00144 0.01428 0.03449 -0.00733 0.00051 37 7D-1 0.00229 0.02865 0.10647 0.00025 -0.00268 38 7D+2 -0.00067 -0.01100 -0.03635 -0.00093 0.00209 39 7D-2 0.00007 0.00715 0.00937 -0.00476 0.00073 40 8D 0 -0.00036 -0.00056 0.01381 0.00005 0.00236 41 8D+1 0.00046 0.00439 0.01135 -0.00273 0.00013 42 8D-1 0.00081 0.00971 0.03702 0.00021 -0.00140 43 8D+2 -0.00027 -0.00437 -0.01317 -0.00042 0.00087 44 8D-2 0.00002 0.00224 0.00313 -0.00187 0.00026 45 3 Cu 1S 0.00039 -0.00054 -0.00022 -0.00037 -0.00037 46 2S -0.00059 -0.04640 -0.00660 0.00383 -0.00257 47 3S -0.00025 -0.00627 0.01019 -0.00498 0.00301 48 4PX 0.00064 0.00174 0.00221 0.00028 -0.00010 49 4PY 0.00025 -0.00392 0.00756 0.00001 -0.00030 50 4PZ 0.00068 -0.00197 0.00422 -0.00080 -0.00030 51 5PX 0.00008 0.00035 -0.00026 -0.00187 0.00038 52 5PY 0.00009 0.01154 0.00262 -0.00094 0.00084 53 5PZ 0.00033 0.00894 0.00741 -0.00044 0.00115 54 6PX 0.00030 0.00535 0.01008 -0.00502 0.00124 55 6PY 0.00016 -0.00476 0.00005 -0.00030 -0.00117 56 6PZ 0.00008 0.01187 0.00967 0.00127 0.00032 57 7D 0 -0.00029 -0.01594 0.01423 -0.00144 -0.00014 58 7D+1 -0.00149 -0.00992 -0.07858 0.00054 0.00018 59 7D-1 -0.00107 -0.00803 -0.03801 0.00129 -0.00104 60 7D+2 0.00029 -0.00621 0.05620 0.00140 -0.00042 61 7D-2 -0.00062 -0.00871 -0.03582 0.00006 -0.00099 62 8D 0 -0.00001 -0.00650 0.00456 -0.00053 0.00001 63 8D+1 -0.00038 -0.00478 -0.02742 -0.00008 -0.00028 64 8D-1 -0.00028 -0.00267 -0.01308 0.00000 -0.00041 65 8D+2 0.00010 -0.00210 0.01907 0.00049 0.00000 66 8D-2 -0.00016 -0.00292 -0.01189 -0.00006 -0.00034 67 4 Cu 1S -0.00134 -0.00124 -0.00197 0.00050 0.00061 68 2S -0.00290 0.08797 0.03980 0.00144 0.00794 69 3S -0.00303 0.00724 -0.05146 -0.00771 0.02612 70 4PX 0.00047 0.00386 0.00363 0.00083 -0.00001 71 4PY -0.00180 -0.02363 -0.01186 -0.00066 0.00021 72 4PZ -0.00017 -0.00388 -0.00152 -0.00083 0.00076 73 5PX 0.00099 -0.00938 -0.00101 -0.00480 -0.00072 74 5PY -0.00012 0.03975 -0.00968 0.00034 0.00628 75 5PZ 0.00068 0.01304 0.00899 0.00344 -0.00123 76 6PX -0.00052 0.00612 -0.00336 0.00550 -0.00432 77 6PY -0.00179 0.00149 -0.01449 -0.00051 0.00853 78 6PZ -0.00046 0.00520 0.00319 0.00128 -0.00146 79 7D 0 0.00078 -0.00489 -0.01857 0.00289 -0.00696 80 7D+1 -0.00058 0.00234 -0.00880 -0.00273 -0.00079 81 7D-1 0.00213 0.02766 0.08117 -0.00079 0.00560 82 7D+2 -0.00061 -0.02433 -0.07783 0.00453 -0.01123 83 7D-2 0.00092 0.01243 -0.01261 -0.00801 -0.00581 84 8D 0 0.00014 -0.00230 -0.00673 0.00027 0.00005 85 8D+1 -0.00021 0.00166 -0.00284 -0.00088 -0.00027 86 8D-1 0.00074 0.00929 0.02757 -0.00020 0.00120 87 8D+2 -0.00055 -0.00936 -0.02672 0.00089 -0.00011 88 8D-2 0.00003 0.00520 -0.00369 -0.00293 -0.00071 89 5 Cu 1S 0.00059 -0.00020 0.00047 0.00042 -0.00054 90 2S 0.00003 -0.02128 0.00408 -0.00728 0.00103 91 3S 0.00038 0.00701 0.02093 0.00237 -0.00451 92 4PX -0.00074 -0.00339 -0.00168 -0.00020 0.00008 93 4PY 0.00070 -0.00292 0.00422 0.00018 -0.00039 94 4PZ 0.00097 -0.00311 0.00641 0.00010 -0.00042 95 5PX -0.00011 0.00352 -0.00475 -0.00093 0.00045 96 5PY -0.00004 0.00924 0.00380 0.00069 -0.00034 97 5PZ 0.00036 0.01163 0.00595 0.00137 -0.00141 98 6PX 0.00038 -0.00541 0.00054 -0.00114 0.00021 99 6PY 0.00083 0.00482 0.01181 0.00318 -0.00430 100 6PZ 0.00021 0.00847 0.01102 0.00190 0.00114 101 7D 0 -0.00035 -0.00890 0.02499 -0.00058 0.00047 102 7D+1 0.00063 0.01101 0.03310 0.00023 -0.00001 103 7D-1 -0.00299 -0.01286 -0.09162 -0.00095 0.00126 104 7D+2 0.00109 0.00955 0.05887 0.00072 0.00043 105 7D-2 0.00077 0.01431 -0.00271 0.00073 -0.00084 106 8D 0 -0.00009 -0.00226 0.00855 0.00010 -0.00009 107 8D+1 0.00012 0.00422 0.01137 0.00019 0.00029 108 8D-1 -0.00095 -0.00464 -0.03086 -0.00038 0.00016 109 8D+2 0.00037 0.00303 0.02007 0.00016 0.00012 110 8D-2 0.00023 0.00589 -0.00055 0.00039 -0.00024 111 6 Cu 1S 0.00045 -0.00041 -0.00150 -0.00009 -0.00143 112 2S -0.00059 -0.05348 0.00145 0.00035 -0.00396 113 3S 0.00071 -0.01171 0.01225 -0.00089 -0.00913 114 4PX 0.00039 0.00035 0.00268 0.00115 -0.00036 115 4PY 0.00072 -0.00214 0.00539 -0.00030 -0.00037 116 4PZ 0.00025 -0.00408 0.00457 -0.00055 -0.00036 117 5PX 0.00024 -0.00210 0.00553 -0.00276 -0.00092 118 5PY -0.00003 0.00153 0.01280 0.00013 -0.00100 119 5PZ -0.00012 0.01079 0.00209 0.00159 -0.00205 120 6PX 0.00056 0.00946 0.00839 0.00152 -0.00234 121 6PY 0.00057 0.00494 0.00763 -0.00150 -0.00239 122 6PZ -0.00040 0.00415 0.00334 -0.00128 0.00214 123 7D 0 -0.00031 0.00880 0.01691 -0.00073 0.00014 124 7D+1 -0.00049 0.00211 -0.03067 0.00003 -0.00072 125 7D-1 -0.00248 -0.03441 -0.02769 0.00035 0.00141 126 7D+2 0.00151 0.00796 0.02412 0.00090 -0.00046 127 7D-2 -0.00080 -0.01267 0.00767 0.00167 0.00035 128 8D 0 -0.00016 0.00303 0.00521 -0.00005 -0.00014 129 8D+1 -0.00013 -0.00095 -0.01064 0.00006 -0.00067 130 8D-1 -0.00073 -0.01122 -0.00982 0.00000 0.00026 131 8D+2 0.00046 0.00343 0.00862 0.00040 -0.00009 132 8D-2 -0.00023 -0.00487 0.00212 0.00081 0.00015 133 7 Cu 1S -0.00101 -0.00303 -0.00254 0.00048 0.00073 134 2S -0.00304 0.08432 0.03087 0.00826 0.00696 135 3S -0.00102 -0.01089 -0.06054 0.02005 0.00468 136 4PX -0.00197 -0.01861 -0.01217 0.00073 -0.00067 137 4PY -0.00047 -0.00765 -0.00210 0.00090 -0.00023 138 4PZ -0.00070 -0.01143 -0.00583 0.00112 -0.00019 139 5PX -0.00059 0.02832 -0.00887 0.00005 0.00375 140 5PY -0.00016 0.01874 0.00159 0.00048 0.00112 141 5PZ 0.00025 0.03082 0.01270 -0.00163 0.00352 142 6PX -0.00042 -0.01315 -0.01808 0.00895 -0.00014 143 6PY -0.00068 -0.00463 -0.00972 -0.00286 0.00529 144 6PZ -0.00086 0.00091 -0.01145 0.00223 -0.00100 145 7D 0 0.00100 0.00552 -0.01606 -0.00275 -0.00036 146 7D+1 0.00108 0.01767 0.08840 0.00771 0.00712 147 7D-1 0.00148 0.02232 0.07666 0.00694 0.00003 148 7D+2 -0.00107 -0.01003 0.00750 0.00135 0.00802 149 7D-2 0.00119 0.02038 0.08451 0.00986 -0.00028 150 8D 0 0.00013 0.00249 -0.00528 0.00059 0.00038 151 8D+1 0.00052 0.00540 0.03044 0.00069 0.00168 152 8D-1 0.00056 0.00811 0.02565 0.00158 -0.00038 153 8D+2 -0.00020 -0.00267 0.00244 -0.00123 0.00215 154 8D-2 0.00065 0.00706 0.02899 0.00105 -0.00108 155 8 C 1S 0.00003 0.00684 -0.00899 -0.00035 0.00014 156 2S 0.00021 -0.01264 0.01710 0.00100 -0.00055 157 3S 0.00177 -0.02470 0.01810 0.00080 0.00020 158 4PX 0.00015 -0.00435 0.01618 -0.00167 0.00096 159 4PY -0.00066 -0.01292 0.02562 0.00117 0.00068 160 4PZ 0.00013 0.01500 -0.00933 -0.00012 0.00095 161 5PX 0.00037 -0.00435 -0.00241 0.00035 0.00238 162 5PY 0.00107 -0.00952 -0.00081 -0.00060 -0.00024 163 5PZ -0.00003 0.00381 -0.00603 -0.00018 -0.00141 164 9 O 1S -0.00005 -0.00118 -0.00731 0.00007 -0.00010 165 2S 0.00008 0.00378 0.01388 -0.00023 0.00020 166 3S -0.00021 0.00054 0.01827 -0.00030 0.00073 167 4PX 0.00015 -0.00361 0.00257 0.00250 -0.00178 168 4PY 0.00103 -0.00094 -0.02093 -0.00115 -0.00062 169 4PZ 0.00002 -0.02883 0.00684 -0.00020 -0.00104 170 5PX -0.00008 -0.00015 0.00151 0.00116 -0.00207 171 5PY 0.00009 -0.00107 -0.00534 -0.00048 -0.00044 172 5PZ 0.00005 -0.01385 0.00271 0.00003 -0.00035 6 7 8 9 10 6 4PZ 0.99584 7 5PX 0.00057 0.01374 8 5PY 0.00305 0.00250 0.01680 9 5PZ 0.02148 0.00229 0.00803 0.01572 10 6PX 0.00004 -0.00053 0.00100 0.00194 0.00681 11 6PY 0.00540 0.00077 0.00090 0.00185 0.00041 12 6PZ -0.00563 0.00036 0.00275 0.00099 0.00103 13 7D 0 0.00173 -0.00793 -0.01787 0.02360 -0.00012 14 7D+1 -0.00033 0.02666 0.00705 0.00842 0.01931 15 7D-1 -0.00043 0.00424 0.02857 0.03332 0.00276 16 7D+2 0.00101 0.01890 -0.02858 -0.00178 -0.00009 17 7D-2 0.00080 0.02809 -0.00595 -0.00006 0.01245 18 8D 0 -0.00003 -0.00255 -0.00591 0.00746 -0.00015 19 8D+1 -0.00035 0.00850 0.00210 0.00251 0.00652 20 8D-1 -0.00092 0.00134 0.00887 0.01041 0.00092 21 8D+2 0.00050 0.00648 -0.00902 -0.00044 -0.00007 22 8D-2 0.00047 0.00901 -0.00244 0.00004 0.00422 23 2 Cu 1S 0.00016 0.00038 0.00113 0.00219 0.00027 24 2S 0.00793 0.00803 -0.01078 -0.01525 -0.00920 25 3S 0.03215 0.00754 0.01520 0.02227 -0.00572 26 4PX 0.00032 -0.00419 0.00108 -0.00113 0.00553 27 4PY 0.00104 0.00161 -0.00190 -0.00165 0.00117 28 4PZ 0.00033 0.00016 0.00326 0.00553 0.00470 29 5PX -0.00117 0.00512 -0.00277 -0.00094 0.00013 30 5PY -0.00161 -0.00412 -0.00128 0.00288 0.00279 31 5PZ 0.00440 -0.00161 0.00091 0.00742 0.00004 32 6PX -0.00098 0.00537 -0.00222 0.00026 -0.01061 33 6PY -0.00216 -0.00054 0.00442 -0.00044 0.00129 34 6PZ 0.01102 0.00115 0.00748 0.00620 -0.00358 35 7D 0 0.00899 -0.00278 -0.02607 -0.03741 0.00801 36 7D+1 -0.00066 0.01402 -0.00171 -0.00740 -0.00822 37 7D-1 0.00951 0.00296 -0.00821 -0.04837 -0.00722 38 7D+2 -0.00274 0.01126 -0.00616 0.01340 -0.00582 39 7D-2 0.00003 0.01757 -0.00218 0.00103 -0.02418 40 8D 0 0.00032 -0.00102 -0.00859 -0.01234 0.00252 41 8D+1 0.00012 0.00430 -0.00040 -0.00239 -0.00281 42 8D-1 0.00210 0.00084 -0.00312 -0.01607 -0.00230 43 8D+2 -0.00082 0.00397 -0.00176 0.00456 -0.00186 44 8D-2 0.00000 0.00591 -0.00086 0.00043 -0.00821 45 3 Cu 1S -0.00080 -0.00027 -0.00014 -0.00019 -0.00001 46 2S 0.00101 -0.01158 0.00415 -0.00822 -0.00530 47 3S -0.00657 -0.00734 -0.00164 -0.00282 -0.00369 48 4PX -0.00039 -0.00130 0.00017 -0.00071 -0.00408 49 4PY 0.00010 -0.00185 -0.00008 -0.00277 0.00023 50 4PZ -0.00017 0.00025 -0.00011 -0.00179 0.00154 51 5PX -0.00109 0.00434 0.00015 -0.00223 -0.00179 52 5PY -0.00201 0.00073 -0.00136 0.00129 0.00081 53 5PZ -0.00211 -0.00407 -0.00059 0.00196 -0.00124 54 6PX 0.00016 -0.00120 -0.00305 -0.00208 -0.00035 55 6PY 0.00124 0.00082 -0.00083 -0.00016 -0.00393 56 6PZ -0.00387 -0.00095 -0.00355 -0.00263 0.00065 57 7D 0 0.00146 -0.00416 -0.00872 -0.00424 0.00825 58 7D+1 0.00067 0.01344 0.00871 0.01550 -0.00289 59 7D-1 0.00119 0.00475 0.00049 0.00468 0.01120 60 7D+2 -0.00018 -0.00882 -0.00909 -0.01342 -0.02301 61 7D-2 0.00151 0.00208 0.00558 0.00128 -0.00027 62 8D 0 0.00039 -0.00153 -0.00274 -0.00121 0.00271 63 8D+1 -0.00025 0.00457 0.00342 0.00547 -0.00113 64 8D-1 0.00010 0.00189 0.00016 0.00159 0.00379 65 8D+2 -0.00007 -0.00282 -0.00316 -0.00464 -0.00775 66 8D-2 0.00015 0.00067 0.00182 0.00063 0.00001 67 4 Cu 1S 0.00021 -0.00105 0.00058 0.00002 0.00092 68 2S 0.00470 0.00037 -0.01495 -0.00600 0.00065 69 3S 0.00021 -0.00201 0.00840 0.00388 0.01040 70 4PX -0.00010 -0.00278 -0.00174 0.00167 0.00568 71 4PY -0.00103 -0.00088 0.00374 0.00137 0.00332 72 4PZ 0.00018 0.00323 -0.00131 -0.00199 0.00287 73 5PX 0.00097 0.00555 0.00013 -0.00175 -0.00206 74 5PY 0.00578 -0.00356 0.00413 -0.00137 -0.00098 75 5PZ -0.00068 -0.00384 0.00335 0.00064 -0.00199 76 6PX 0.00431 0.00122 0.00149 0.00076 -0.00313 77 6PY 0.00034 0.00385 0.00260 0.00212 -0.00330 78 6PZ 0.00394 0.00180 -0.00158 0.00104 -0.00271 79 7D 0 -0.00464 -0.01367 0.01982 0.02433 0.00453 80 7D+1 0.00134 0.01019 0.00791 0.00180 -0.01485 81 7D-1 -0.00733 0.00296 -0.03021 0.01292 -0.00566 82 7D+2 -0.00369 -0.00659 0.04075 0.01132 0.00431 83 7D-2 0.00062 0.02467 0.02127 -0.00251 -0.00239 84 8D 0 -0.00161 -0.00460 0.00668 0.00821 0.00181 85 8D+1 0.00041 0.00322 0.00250 0.00069 -0.00470 86 8D-1 -0.00245 0.00106 -0.01014 0.00391 -0.00186 87 8D+2 -0.00104 -0.00237 0.01392 0.00407 0.00187 88 8D-2 0.00007 0.00811 0.00669 -0.00087 -0.00113 89 5 Cu 1S -0.00100 0.00019 -0.00053 -0.00015 0.00046 90 2S 0.00171 0.02094 -0.00757 -0.01067 -0.00545 91 3S -0.00403 0.00610 -0.00666 -0.00978 0.00388 92 4PX 0.00036 0.00006 0.00059 0.00000 0.00096 93 4PY -0.00043 -0.00030 0.00040 -0.00159 0.00383 94 4PZ -0.00013 0.00080 -0.00245 -0.00093 0.00207 95 5PX 0.00038 0.00168 0.00037 0.00231 -0.00097 96 5PY -0.00164 0.00130 0.00013 -0.00128 0.00011 97 5PZ -0.00045 -0.00007 -0.00109 0.00155 0.00009 98 6PX -0.00017 0.00070 0.00037 0.00016 0.00078 99 6PY -0.00077 -0.00359 -0.00059 -0.00185 0.00344 100 6PZ -0.00401 -0.00120 -0.00356 -0.00290 -0.00029 101 7D 0 0.00053 -0.00516 -0.01094 -0.00656 0.01894 102 7D+1 -0.00142 0.00189 -0.00239 -0.00550 -0.00414 103 7D-1 0.00093 -0.00700 0.01622 0.01476 -0.00481 104 7D+2 -0.00117 -0.00059 -0.00960 -0.00303 -0.00417 105 7D-2 0.00031 0.00040 0.00466 0.00362 -0.01930 106 8D 0 0.00044 -0.00194 -0.00369 -0.00224 0.00635 107 8D+1 -0.00029 0.00041 -0.00079 -0.00204 -0.00136 108 8D-1 0.00007 -0.00206 0.00565 0.00497 -0.00160 109 8D+2 -0.00017 -0.00029 -0.00321 -0.00119 -0.00136 110 8D-2 0.00030 -0.00023 0.00144 0.00129 -0.00633 111 6 Cu 1S -0.00071 -0.00001 0.00017 0.00015 0.00069 112 2S 0.00009 -0.00117 0.00404 -0.00474 -0.00799 113 3S -0.00188 0.00241 0.01045 0.00328 -0.01178 114 4PX -0.00014 -0.00313 -0.00030 -0.00067 0.00002 115 4PY -0.00083 0.00058 -0.00088 0.00051 -0.00055 116 4PZ 0.00036 0.00081 -0.00090 -0.00237 0.00168 117 5PX -0.00032 0.00945 -0.00248 -0.00001 -0.00544 118 5PY -0.00258 0.00009 0.00219 -0.00151 -0.00312 119 5PZ 0.00036 -0.00372 0.00227 0.00520 0.00012 120 6PX -0.00134 -0.00359 0.00127 -0.00143 0.00285 121 6PY -0.00030 0.00037 -0.00170 -0.00156 -0.00199 122 6PZ -0.00040 0.00037 0.00126 0.00120 0.00085 123 7D 0 0.00152 0.00076 -0.00259 -0.00868 0.00701 124 7D+1 0.00121 -0.00027 0.00819 0.00275 -0.00027 125 7D-1 -0.00007 -0.00032 0.00028 0.00513 0.00221 126 7D+2 -0.00069 -0.00618 -0.00418 -0.00223 0.00073 127 7D-2 -0.00027 -0.00578 -0.00387 0.00070 -0.00696 128 8D 0 0.00098 0.00017 -0.00072 -0.00295 0.00228 129 8D+1 0.00029 0.00020 0.00262 0.00127 -0.00017 130 8D-1 -0.00036 -0.00026 0.00040 0.00215 0.00099 131 8D+2 0.00000 -0.00213 -0.00167 -0.00083 0.00045 132 8D-2 -0.00027 -0.00180 -0.00111 0.00026 -0.00214 133 7 Cu 1S 0.00041 0.00081 0.00017 0.00085 0.00015 134 2S 0.00604 -0.01860 -0.00883 -0.00745 0.00207 135 3S 0.00939 0.01113 0.00979 0.00704 0.01041 136 4PX -0.00025 0.00339 0.00260 0.00173 -0.00333 137 4PY 0.00020 -0.00067 -0.00160 -0.00010 -0.00629 138 4PZ 0.00031 -0.00080 0.00150 -0.00226 -0.00615 139 5PX 0.00238 0.00600 -0.00165 0.00161 0.00195 140 5PY 0.00145 0.00433 -0.00091 0.00160 0.00141 141 5PZ -0.00138 0.00328 -0.00144 0.00154 -0.00017 142 6PX -0.00081 0.00581 0.00366 0.00391 0.00223 143 6PY -0.00216 0.00060 0.00321 0.00412 0.00369 144 6PZ 0.00179 -0.00070 0.00302 0.00520 0.00194 145 7D 0 -0.00783 0.00930 -0.00256 0.02925 0.00684 146 7D+1 -0.00180 -0.03323 -0.02984 -0.01246 -0.00132 147 7D-1 -0.00178 -0.03053 -0.00538 0.00346 0.00084 148 7D+2 0.00348 -0.00622 -0.02854 -0.00429 -0.01222 149 7D-2 0.00711 -0.03385 -0.01010 -0.02693 -0.00722 150 8D 0 -0.00219 0.00308 -0.00092 0.00983 0.00219 151 8D+1 -0.00124 -0.01109 -0.01010 -0.00452 -0.00038 152 8D-1 -0.00103 -0.01016 -0.00196 0.00108 0.00003 153 8D+2 0.00058 -0.00232 -0.00951 -0.00146 -0.00412 154 8D-2 0.00165 -0.01124 -0.00359 -0.00907 -0.00235 155 8 C 1S 0.00072 0.00065 0.00067 -0.00146 0.00204 156 2S -0.00158 -0.00021 -0.00247 0.00296 -0.00671 157 3S -0.00187 -0.00610 -0.00005 0.00506 0.00044 158 4PX -0.00018 0.00420 -0.00464 -0.00067 0.00165 159 4PY -0.00170 -0.00369 -0.00194 0.00303 0.01002 160 4PZ 0.00090 0.00229 0.00113 -0.00085 -0.00101 161 5PX 0.00151 0.00041 0.00053 0.00118 0.00011 162 5PY -0.00129 -0.00153 0.00296 0.00300 0.00053 163 5PZ 0.00287 0.00022 0.00114 -0.00089 0.00078 164 9 O 1S -0.00010 0.00038 0.00140 0.00072 -0.00422 165 2S 0.00052 -0.00063 -0.00282 -0.00176 0.00808 166 3S -0.00075 -0.00079 -0.00244 -0.00100 0.01201 167 4PX -0.00049 -0.00565 0.00618 0.00143 0.00097 168 4PY 0.00047 0.00624 0.00193 0.00043 -0.01606 169 4PZ -0.00147 -0.00048 0.00085 0.00266 0.01010 170 5PX -0.00064 -0.00337 0.00331 0.00047 0.00074 171 5PY -0.00011 0.00260 0.00013 -0.00017 -0.00492 172 5PZ -0.00127 0.00000 0.00021 0.00137 0.00284 11 12 13 14 15 11 6PY 0.00864 12 6PZ 0.00040 0.00754 13 7D 0 -0.00954 0.00981 0.74229 14 7D+1 0.00723 0.01452 0.00060 0.75551 15 7D-1 0.03539 0.02423 -0.00239 -0.00142 0.75222 16 7D+2 -0.02197 -0.01098 -0.00493 -0.00326 0.00224 17 7D-2 0.00677 0.00276 0.00033 -0.00338 -0.00261 18 8D 0 -0.00326 0.00328 0.24550 0.00069 -0.00054 19 8D+1 0.00260 0.00499 0.00040 0.24938 -0.00005 20 8D-1 0.01223 0.00831 -0.00075 0.00013 0.24900 21 8D+2 -0.00760 -0.00386 -0.00093 -0.00036 0.00006 22 8D-2 0.00251 0.00097 -0.00031 -0.00032 -0.00031 23 2 Cu 1S 0.00140 0.00051 0.00296 -0.00108 -0.00026 24 2S -0.00110 -0.00261 0.03736 -0.00393 0.00586 25 3S 0.01635 0.01011 0.10473 -0.02205 0.07038 26 4PX -0.00103 -0.00060 0.00020 0.00590 0.00051 27 4PY 0.00371 -0.00566 -0.01160 0.00095 0.00145 28 4PZ 0.00405 -0.00547 -0.01050 0.00087 -0.01032 29 5PX -0.00047 -0.00223 -0.00880 -0.03333 0.00589 30 5PY -0.00236 0.00167 0.04925 -0.00380 -0.01516 31 5PZ 0.00576 0.00223 0.06187 -0.01725 0.03843 32 6PX 0.00384 -0.00382 -0.02437 -0.03224 0.03764 33 6PY -0.00945 0.00565 -0.01775 0.01611 -0.04039 34 6PZ -0.00741 0.00575 -0.02902 -0.01166 -0.01483 35 7D 0 0.01850 -0.00743 -0.00497 0.00120 -0.02017 36 7D+1 -0.01151 -0.00155 0.00101 0.02125 0.00319 37 7D-1 -0.01553 0.00022 -0.02121 0.00000 0.00790 38 7D+2 0.01389 -0.00750 0.00752 -0.00101 -0.00576 39 7D-2 0.00561 -0.00418 0.00016 0.01225 -0.00079 40 8D 0 0.00636 -0.00222 0.00001 0.00006 -0.00287 41 8D+1 -0.00388 -0.00064 -0.00016 0.00282 0.00093 42 8D-1 -0.00534 0.00015 -0.00366 -0.00020 0.00083 43 8D+2 0.00465 -0.00250 0.00088 -0.00044 -0.00029 44 8D-2 0.00205 -0.00153 0.00011 0.00243 0.00000 45 3 Cu 1S -0.00002 -0.00032 -0.00090 -0.00170 -0.00040 46 2S -0.01176 -0.00454 -0.00657 -0.01210 -0.00907 47 3S -0.00845 -0.01028 -0.04390 -0.09379 0.01540 48 4PX -0.00156 0.00193 0.00030 -0.00138 0.00050 49 4PY -0.00294 -0.00194 -0.00175 -0.00100 -0.00018 50 4PZ -0.00057 -0.00309 -0.00101 0.00001 -0.00089 51 5PX -0.00172 -0.00287 -0.00309 -0.01128 0.00385 52 5PY 0.00024 0.00144 0.00193 -0.00738 -0.00342 53 5PZ -0.00294 -0.00306 -0.00914 -0.01956 0.00429 54 6PX -0.00114 0.00046 -0.01245 0.00447 0.00075 55 6PY 0.00205 -0.00170 -0.00246 -0.01541 0.01930 56 6PZ 0.00268 -0.00161 0.00752 -0.01374 0.00958 57 7D 0 0.00829 -0.02253 -0.00035 -0.00135 -0.00403 58 7D+1 -0.00596 0.00687 -0.00324 -0.00387 -0.00430 59 7D-1 0.00393 0.00431 -0.00371 -0.00461 0.00044 60 7D+2 0.01398 -0.01464 -0.00146 -0.00225 -0.00041 61 7D-2 -0.00292 0.00428 -0.00816 -0.00168 0.00091 62 8D 0 0.00254 -0.00768 -0.00075 -0.00094 -0.00158 63 8D+1 -0.00222 0.00198 -0.00198 -0.00301 -0.00202 64 8D-1 0.00141 0.00156 -0.00183 -0.00271 0.00011 65 8D+2 0.00456 -0.00486 0.00025 -0.00118 -0.00016 66 8D-2 -0.00090 0.00129 -0.00281 -0.00161 0.00029 67 4 Cu 1S 0.00033 0.00145 -0.00110 -0.00011 -0.00101 68 2S 0.00638 -0.00636 -0.02633 -0.00079 -0.00120 69 3S 0.01609 0.00506 -0.05538 -0.01843 0.05631 70 4PX 0.00120 -0.00254 -0.00050 -0.00034 0.00142 71 4PY -0.00243 0.00366 0.00959 0.00184 -0.00501 72 4PZ -0.00324 0.00391 0.00351 -0.00083 0.00779 73 5PX -0.00108 -0.00289 -0.00526 0.01073 0.00330 74 5PY 0.00637 0.00338 -0.05750 0.00228 0.01584 75 5PZ -0.00232 0.00219 -0.00468 0.01003 -0.04207 76 6PX -0.00045 0.00053 -0.01563 -0.00277 0.00084 77 6PY 0.00411 -0.00561 0.01316 0.01476 -0.00662 78 6PZ 0.00237 -0.00467 0.01689 0.01942 -0.00765 79 7D 0 0.00395 -0.01574 -0.00446 -0.00160 0.00842 80 7D+1 0.00289 0.00455 -0.00384 -0.00592 -0.00669 81 7D-1 -0.01189 -0.01019 0.01355 -0.00515 0.02444 82 7D+2 -0.00180 0.00557 0.00311 -0.00144 0.00552 83 7D-2 -0.00223 -0.00789 -0.00942 0.00620 0.00568 84 8D 0 0.00101 -0.00493 -0.00050 0.00030 0.00120 85 8D+1 0.00113 0.00165 -0.00110 -0.00073 -0.00092 86 8D-1 -0.00409 -0.00370 0.00387 -0.00029 0.00327 87 8D+2 -0.00081 0.00207 0.00064 -0.00065 0.00062 88 8D-2 -0.00074 -0.00291 -0.00210 0.00130 0.00172 89 5 Cu 1S -0.00064 0.00035 0.00023 0.00153 -0.00264 90 2S -0.00658 -0.00855 -0.01087 0.01035 -0.01226 91 3S -0.01026 -0.00339 0.02247 0.05560 -0.07391 92 4PX 0.00169 -0.00277 -0.00056 -0.00042 0.00059 93 4PY -0.00434 0.00060 -0.00036 0.00146 -0.00040 94 4PZ 0.00006 -0.00483 -0.00063 0.00015 -0.00147 95 5PX 0.00364 0.00030 -0.00907 -0.00154 0.00726 96 5PY -0.00178 -0.00005 0.00876 0.00620 -0.00979 97 5PZ -0.00081 -0.00064 0.00182 0.00563 -0.01169 98 6PX -0.00057 0.00072 0.00944 0.00226 0.00042 99 6PY -0.00307 0.00226 -0.00374 0.00749 -0.01063 100 6PZ 0.00310 -0.00123 0.01960 0.00351 0.00942 101 7D 0 0.01264 -0.02072 0.00332 -0.00181 0.00007 102 7D+1 0.00409 -0.00099 0.00209 -0.00008 0.00571 103 7D-1 0.00392 -0.00404 0.00059 0.00188 -0.00446 104 7D+2 -0.00543 -0.00528 0.00534 -0.00391 -0.00102 105 7D-2 -0.00321 -0.00092 0.00081 -0.00209 0.00354 106 8D 0 0.00426 -0.00685 0.00090 -0.00047 -0.00054 107 8D+1 0.00149 -0.00017 0.00089 -0.00075 0.00321 108 8D-1 0.00118 -0.00147 0.00005 0.00127 -0.00276 109 8D+2 -0.00205 -0.00166 0.00169 -0.00207 -0.00009 110 8D-2 -0.00092 -0.00023 -0.00029 -0.00080 0.00186 111 6 Cu 1S -0.00011 0.00072 -0.00065 -0.00040 -0.00098 112 2S -0.01360 -0.00784 -0.00919 -0.00444 -0.00447 113 3S -0.01887 0.00014 -0.02322 0.00152 -0.04943 114 4PX -0.00229 0.00145 0.00036 -0.00218 -0.00021 115 4PY -0.00021 -0.00185 0.00150 0.00006 -0.00054 116 4PZ -0.00098 -0.00199 -0.00205 0.00031 -0.00200 117 5PX -0.00113 -0.00394 -0.00422 0.00816 -0.00071 118 5PY -0.00814 -0.00052 0.00210 -0.00658 -0.02286 119 5PZ 0.00022 -0.00317 -0.00725 0.00050 0.00513 120 6PX -0.00192 0.00205 0.00430 0.01761 -0.01906 121 6PY -0.00094 0.00140 -0.00638 -0.00667 -0.00024 122 6PZ -0.00368 0.00007 -0.00317 0.01354 -0.01665 123 7D 0 0.00042 0.00780 -0.00277 0.00221 0.00133 124 7D+1 0.00982 -0.00849 -0.00363 -0.00026 -0.00160 125 7D-1 0.00290 -0.01065 0.00636 -0.00106 -0.00579 126 7D+2 -0.00541 0.00145 0.00465 0.00257 0.00288 127 7D-2 -0.00628 0.01183 0.00138 0.00007 -0.00372 128 8D 0 0.00029 0.00262 -0.00089 0.00080 0.00171 129 8D+1 0.00291 -0.00301 -0.00094 0.00028 -0.00090 130 8D-1 0.00071 -0.00326 0.00237 -0.00097 -0.00420 131 8D+2 -0.00178 0.00059 0.00185 0.00178 0.00167 132 8D-2 -0.00206 0.00391 0.00052 0.00040 -0.00212 133 7 Cu 1S 0.00085 0.00010 -0.00181 0.00045 -0.00065 134 2S 0.00164 -0.00058 -0.01752 0.01176 0.00713 135 3S 0.01249 0.00685 -0.04286 0.11297 0.05561 136 4PX 0.00044 0.00234 0.00105 -0.00950 -0.00640 137 4PY 0.00504 0.00072 0.00014 -0.00744 -0.00016 138 4PZ -0.00117 0.00450 0.00785 0.00058 0.00018 139 5PX 0.00452 0.00242 -0.01401 0.04363 0.02441 140 5PY -0.00087 0.00151 -0.01229 0.02555 0.00027 141 5PZ -0.00009 0.00111 -0.03168 -0.02020 0.00057 142 6PX 0.00097 -0.00303 -0.00181 -0.00979 0.00673 143 6PY -0.00192 -0.00029 -0.00026 -0.00717 0.00020 144 6PZ 0.00071 -0.00482 -0.00113 -0.04279 0.00649 145 7D 0 0.00057 -0.02331 0.00634 0.01515 0.01163 146 7D+1 -0.01403 0.00164 0.02115 0.00340 0.00473 147 7D-1 -0.01212 -0.01306 0.01193 0.00324 -0.00112 148 7D+2 0.01449 0.00554 -0.00272 -0.00312 -0.01478 149 7D-2 -0.00097 -0.00348 -0.00933 -0.01443 0.00012 150 8D 0 0.00014 -0.00804 0.00141 0.00165 0.00216 151 8D+1 -0.00482 0.00041 0.00495 -0.00037 0.00064 152 8D-1 -0.00379 -0.00460 0.00253 -0.00009 0.00009 153 8D+2 0.00524 0.00198 -0.00031 -0.00098 -0.00248 154 8D-2 -0.00062 -0.00116 -0.00211 -0.00257 0.00000 155 8 C 1S -0.00074 0.00500 -0.00360 -0.00003 0.00024 156 2S 0.00292 -0.01168 0.00810 -0.00010 0.00068 157 3S 0.00024 -0.00636 0.01144 0.00202 -0.00317 158 4PX -0.00752 0.00492 0.00406 0.00428 -0.00314 159 4PY -0.00811 -0.00315 0.00942 -0.00037 -0.00169 160 4PZ 0.00350 -0.00001 -0.00334 0.00032 -0.00250 161 5PX -0.00032 0.00106 -0.01235 0.00473 0.00140 162 5PY 0.00009 -0.00186 -0.00451 0.00350 -0.00237 163 5PZ 0.00027 0.00028 -0.00893 0.00390 0.01282 164 9 O 1S 0.00325 -0.00234 0.00053 -0.00003 -0.00013 165 2S -0.00626 0.00482 -0.00107 -0.00006 0.00113 166 3S -0.00997 0.00610 -0.00296 0.00080 -0.00298 167 4PX -0.00947 0.01349 -0.00165 -0.00595 0.00442 168 4PY 0.01235 -0.01112 -0.00339 0.00040 0.00322 169 4PZ -0.01037 0.00034 0.00397 -0.00084 0.00346 170 5PX -0.00458 0.00622 0.00197 -0.00408 0.00185 171 5PY 0.00301 -0.00376 -0.00180 -0.00078 0.00069 172 5PZ -0.00377 -0.00038 0.00394 -0.00133 -0.00035 16 17 18 19 20 16 7D+2 0.74371 17 7D-2 -0.00578 0.75075 18 8D 0 -0.00090 -0.00062 0.08124 19 8D+1 -0.00069 -0.00040 0.00031 0.08242 20 8D-1 -0.00007 0.00000 -0.00017 0.00021 0.08256 21 8D+2 0.24690 -0.00211 -0.00005 -0.00001 -0.00029 22 8D-2 -0.00186 0.24867 -0.00035 0.00015 0.00021 23 2 Cu 1S 0.00062 -0.00001 0.00104 -0.00044 -0.00012 24 2S 0.00376 0.00537 0.01251 -0.00121 0.00257 25 3S -0.01725 0.01621 0.03503 -0.00765 0.02340 26 4PX -0.00091 0.00110 0.00025 0.00280 0.00020 27 4PY -0.00223 0.00059 -0.00341 0.00023 0.00170 28 4PZ 0.00224 0.00072 -0.00199 0.00025 -0.00282 29 5PX 0.01672 -0.00227 -0.00307 -0.01102 0.00209 30 5PY 0.00254 -0.00877 0.01618 -0.00088 -0.00489 31 5PZ -0.00226 0.00240 0.02040 -0.00529 0.01321 32 6PX 0.05844 0.03181 -0.00811 -0.01092 0.01251 33 6PY -0.02877 -0.00999 -0.00599 0.00528 -0.01379 34 6PZ 0.00223 0.01120 -0.00961 -0.00426 -0.00564 35 7D 0 0.01103 0.00113 -0.00211 0.00099 -0.00288 36 7D+1 0.00475 0.01555 0.00050 0.00305 0.00161 37 7D-1 -0.01092 -0.00195 -0.00406 0.00011 0.00153 38 7D+2 -0.00280 0.00140 0.00091 -0.00136 -0.00007 39 7D-2 0.00552 -0.00138 -0.00005 0.00133 -0.00022 40 8D 0 0.00291 0.00037 -0.00013 0.00023 0.00033 41 8D+1 0.00233 0.00345 0.00000 -0.00038 0.00047 42 8D-1 -0.00272 -0.00111 -0.00022 -0.00001 -0.00006 43 8D+2 -0.00040 0.00022 -0.00022 -0.00050 0.00050 44 8D-2 0.00195 0.00003 -0.00001 -0.00010 0.00003 45 3 Cu 1S -0.00003 -0.00005 -0.00025 -0.00043 -0.00007 46 2S -0.00881 -0.01346 -0.00216 -0.00526 -0.00400 47 3S 0.03256 0.01350 -0.01487 -0.03243 0.00465 48 4PX -0.00033 -0.00159 0.00041 -0.00014 0.00024 49 4PY -0.00159 -0.00025 -0.00037 -0.00018 -0.00001 50 4PZ -0.00006 0.00098 -0.00003 0.00059 -0.00013 51 5PX 0.00832 0.00407 -0.00104 -0.00417 0.00128 52 5PY 0.00070 0.00085 0.00054 -0.00234 -0.00100 53 5PZ 0.01351 0.00729 -0.00323 -0.00690 0.00121 54 6PX 0.00847 0.01256 -0.00408 0.00167 0.00033 55 6PY 0.01377 0.01349 -0.00073 -0.00510 0.00636 56 6PZ -0.00861 0.00370 0.00247 -0.00445 0.00351 57 7D 0 -0.00133 0.00099 -0.00076 -0.00066 -0.00179 58 7D+1 0.00214 -0.00305 -0.00185 -0.00289 -0.00232 59 7D-1 -0.00678 -0.00024 -0.00220 -0.00257 0.00005 60 7D+2 -0.00059 -0.00272 0.00022 -0.00075 0.00009 61 7D-2 -0.00266 -0.00038 -0.00274 -0.00162 0.00021 62 8D 0 0.00012 0.00034 -0.00046 -0.00041 -0.00071 63 8D+1 0.00073 -0.00164 -0.00092 -0.00158 -0.00102 64 8D-1 -0.00249 0.00016 -0.00092 -0.00123 0.00000 65 8D+2 0.00002 -0.00084 0.00032 -0.00042 0.00003 66 8D-2 -0.00099 0.00009 -0.00095 -0.00088 0.00007 67 4 Cu 1S -0.00160 0.00015 -0.00065 0.00002 -0.00020 68 2S -0.03762 -0.01929 -0.00898 0.00038 0.00060 69 3S -0.12040 -0.03409 -0.01928 -0.00604 0.01959 70 4PX -0.00494 0.00670 0.00000 -0.00006 0.00027 71 4PY 0.01604 0.00600 0.00180 0.00053 -0.00103 72 4PZ 0.00503 0.00242 0.00093 -0.00066 0.00342 73 5PX 0.03514 -0.03467 -0.00161 0.00344 0.00096 74 5PY -0.07087 -0.05758 -0.01958 0.00097 0.00609 75 5PZ -0.01888 -0.00609 -0.00146 0.00326 -0.01391 76 6PX 0.00714 -0.01047 -0.00522 -0.00102 0.00032 77 6PY 0.01789 -0.00230 0.00433 0.00485 -0.00230 78 6PZ 0.01727 0.00772 0.00574 0.00668 -0.00266 79 7D 0 -0.00282 -0.00217 -0.00143 -0.00001 -0.00030 80 7D+1 -0.00050 0.00524 -0.00131 -0.00066 -0.00159 81 7D-1 0.00463 0.00394 0.00377 -0.00037 0.00432 82 7D+2 -0.01043 -0.01364 -0.00004 -0.00071 0.00049 83 7D-2 -0.01344 0.02520 -0.00314 0.00158 0.00184 84 8D 0 -0.00060 -0.00107 -0.00015 0.00029 -0.00063 85 8D+1 -0.00055 0.00047 -0.00037 0.00021 -0.00009 86 8D-1 0.00116 0.00158 0.00106 0.00033 -0.00015 87 8D+2 -0.00280 -0.00266 -0.00015 -0.00029 -0.00027 88 8D-2 -0.00037 0.00492 -0.00069 0.00027 0.00055 89 5 Cu 1S -0.00003 0.00150 0.00011 0.00048 -0.00080 90 2S 0.01163 0.01395 -0.00327 0.00316 -0.00470 91 3S -0.01952 0.02598 0.00778 0.01870 -0.02483 92 4PX -0.00025 0.00001 -0.00014 -0.00015 -0.00016 93 4PY 0.00065 0.00028 0.00028 0.00037 -0.00002 94 4PZ -0.00005 0.00149 -0.00038 0.00007 -0.00036 95 5PX 0.00746 0.00093 -0.00324 -0.00067 0.00275 96 5PY -0.00212 0.00148 0.00293 0.00220 -0.00324 97 5PZ -0.00546 0.00068 0.00056 0.00178 -0.00393 98 6PX -0.01240 -0.01024 0.00320 0.00077 0.00004 99 6PY -0.02378 -0.01358 -0.00127 0.00255 -0.00340 100 6PZ 0.00510 0.00914 0.00659 0.00143 0.00348 101 7D 0 0.00129 0.00570 0.00081 -0.00038 -0.00027 102 7D+1 -0.00138 -0.00043 0.00086 -0.00033 0.00307 103 7D-1 0.00388 0.00301 -0.00044 0.00140 -0.00285 104 7D+2 0.00166 -0.00133 0.00157 -0.00181 0.00001 105 7D-2 -0.00417 -0.00005 -0.00025 -0.00058 0.00194 106 8D 0 -0.00009 0.00219 0.00019 -0.00008 -0.00026 107 8D+1 -0.00052 0.00009 0.00035 -0.00034 0.00149 108 8D-1 0.00195 0.00211 -0.00020 0.00065 -0.00137 109 8D+2 0.00063 -0.00081 0.00051 -0.00084 0.00006 110 8D-2 -0.00169 -0.00021 -0.00028 -0.00022 0.00091 111 6 Cu 1S 0.00067 -0.00096 -0.00025 -0.00014 -0.00023 112 2S -0.00239 -0.00383 -0.00259 -0.00221 -0.00312 113 3S 0.02284 -0.06687 -0.00765 0.00018 -0.01794 114 4PX -0.00243 -0.00223 0.00010 -0.00087 0.00020 115 4PY 0.00224 -0.00058 0.00084 0.00009 0.00005 116 4PZ -0.00014 0.00048 -0.00091 -0.00010 -0.00052 117 5PX 0.01564 0.00337 -0.00127 0.00253 -0.00057 118 5PY -0.00077 -0.00533 0.00070 -0.00241 -0.00816 119 5PZ 0.00622 -0.01278 -0.00251 0.00037 0.00142 120 6PX -0.01773 -0.01644 0.00137 0.00595 -0.00609 121 6PY 0.00381 0.00329 -0.00211 -0.00210 -0.00003 122 6PZ 0.01516 -0.02155 -0.00103 0.00436 -0.00561 123 7D 0 -0.00034 -0.00035 -0.00112 0.00117 0.00126 124 7D+1 -0.00077 0.00268 -0.00082 0.00016 -0.00110 125 7D-1 0.00756 -0.00442 0.00198 -0.00081 -0.00337 126 7D+2 -0.00138 0.00106 0.00161 0.00141 0.00167 127 7D-2 0.00250 -0.00141 0.00024 0.00008 -0.00193 128 8D 0 -0.00018 -0.00014 -0.00035 0.00043 0.00085 129 8D+1 0.00007 0.00094 -0.00018 0.00015 -0.00055 130 8D-1 0.00378 -0.00183 0.00071 -0.00045 -0.00187 131 8D+2 -0.00013 0.00150 0.00064 0.00081 0.00079 132 8D-2 0.00128 -0.00046 0.00011 0.00015 -0.00095 133 7 Cu 1S 0.00201 0.00073 -0.00076 0.00032 -0.00012 134 2S 0.02645 0.01893 -0.00633 0.00473 0.00321 135 3S 0.06941 0.04534 -0.01440 0.03837 0.01890 136 4PX -0.00198 -0.01083 -0.00036 -0.00203 -0.00139 137 4PY -0.01092 -0.00171 -0.00049 -0.00153 0.00074 138 4PZ -0.00568 -0.00823 0.00254 0.00142 0.00063 139 5PX 0.02663 0.04259 -0.00492 0.01481 0.00863 140 5PY 0.03780 -0.00329 -0.00413 0.00862 0.00017 141 5PZ 0.03271 0.03666 -0.01051 -0.00654 0.00048 142 6PX 0.00986 -0.00331 -0.00072 -0.00358 0.00190 143 6PY 0.00779 -0.01506 -0.00031 -0.00262 -0.00018 144 6PZ -0.00740 -0.01247 -0.00068 -0.01471 0.00188 145 7D 0 -0.00160 -0.00202 0.00069 0.00144 0.00209 146 7D+1 0.00130 -0.01144 0.00564 0.00001 0.00168 147 7D-1 -0.01295 -0.00052 0.00248 -0.00007 -0.00005 148 7D+2 0.01503 -0.01436 -0.00024 -0.00159 -0.00296 149 7D-2 -0.01839 -0.00335 -0.00141 -0.00263 0.00021 150 8D 0 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-0.00029 0.00029 170 5PX -0.00160 -0.00277 0.00066 -0.00131 0.00050 171 5PY -0.00160 0.00297 -0.00056 -0.00035 0.00012 172 5PZ 0.00463 0.00081 0.00144 -0.00044 -0.00052 21 22 23 24 25 21 8D+2 0.08206 22 8D-2 -0.00073 0.08246 23 2 Cu 1S 0.00028 -0.00002 1.00408 24 2S 0.00087 0.00115 0.00542 0.14400 25 3S -0.00568 0.00524 0.01771 0.01151 0.27134 26 4PX -0.00050 0.00051 0.00088 0.00230 -0.02633 27 4PY -0.00110 0.00016 0.00299 0.01699 -0.03428 28 4PZ 0.00076 0.00014 -0.00185 -0.00875 0.03216 29 5PX 0.00582 -0.00066 -0.00186 -0.00039 -0.02272 30 5PY 0.00075 -0.00292 -0.00220 -0.02173 -0.04423 31 5PZ -0.00105 0.00101 0.00218 0.00955 0.03381 32 6PX 0.01932 0.01062 -0.00097 0.01764 0.00789 33 6PY -0.00952 -0.00355 -0.00362 0.01180 -0.03043 34 6PZ 0.00096 0.00368 0.00216 -0.01717 0.00685 35 7D 0 0.00249 0.00078 0.00010 0.00011 0.00342 36 7D+1 0.00226 0.00383 0.00046 -0.00499 -0.04071 37 7D-1 -0.00318 -0.00044 0.00039 -0.00799 -0.09055 38 7D+2 -0.00029 -0.00012 0.00004 -0.00295 -0.04389 39 7D-2 0.00174 -0.00032 -0.00013 0.00598 0.07057 40 8D 0 0.00058 0.00027 0.00020 -0.00017 0.00193 41 8D+1 0.00102 0.00070 0.00030 -0.00248 -0.01313 42 8D-1 -0.00074 -0.00031 0.00009 -0.00352 -0.03063 43 8D+2 0.00010 -0.00012 0.00000 -0.00124 -0.01473 44 8D-2 0.00060 0.00007 0.00024 0.00230 0.02503 45 3 Cu 1S 0.00002 0.00004 -0.00093 -0.00318 -0.00263 46 2S -0.00257 -0.00544 -0.00331 0.05032 -0.04673 47 3S 0.01127 0.00459 -0.00595 0.01539 -0.08275 48 4PX -0.00024 -0.00040 -0.00025 -0.00943 -0.03084 49 4PY -0.00029 -0.00001 0.00028 0.00215 -0.01001 50 4PZ 0.00003 0.00023 -0.00039 -0.00502 -0.00670 51 5PX 0.00301 0.00103 -0.00204 0.01967 -0.02066 52 5PY 0.00003 0.00033 -0.00036 -0.00361 -0.00194 53 5PZ 0.00455 0.00252 -0.00138 0.00245 -0.01919 54 6PX 0.00270 0.00446 -0.00079 -0.00143 -0.01649 55 6PY 0.00453 0.00449 0.00075 0.00361 0.00963 56 6PZ -0.00305 0.00142 -0.00103 0.00865 -0.00576 57 7D 0 -0.00010 0.00038 -0.00145 -0.01080 -0.03279 58 7D+1 0.00063 -0.00170 -0.00016 0.01091 0.06640 59 7D-1 -0.00260 0.00000 0.00047 0.00635 -0.00451 60 7D+2 0.00022 -0.00071 0.00171 0.02221 0.09692 61 7D-2 -0.00072 -0.00015 0.00230 0.02737 0.04729 62 8D 0 0.00017 0.00012 -0.00053 -0.00408 -0.01120 63 8D+1 0.00025 -0.00082 -0.00014 0.00420 0.02189 64 8D-1 -0.00097 0.00010 0.00018 0.00225 -0.00151 65 8D+2 0.00014 -0.00022 0.00063 0.00759 0.03244 66 8D-2 -0.00026 0.00002 0.00081 0.00854 0.01578 67 4 Cu 1S -0.00105 0.00013 -0.00152 -0.00267 0.00372 68 2S -0.01312 -0.00538 -0.00428 0.05004 -0.03701 69 3S -0.04141 -0.01044 -0.00292 0.00783 0.00406 70 4PX -0.00149 0.00277 0.00005 -0.00378 0.00848 71 4PY 0.00282 0.00129 -0.00111 -0.01477 -0.00227 72 4PZ 0.00115 0.00055 0.00137 0.01380 0.01190 73 5PX 0.01214 -0.01190 0.00077 0.00767 -0.00490 74 5PY -0.02421 -0.01915 -0.00097 0.00902 -0.01396 75 5PZ -0.00628 -0.00214 0.00226 -0.02368 0.00352 76 6PX 0.00243 -0.00351 -0.00018 0.00376 0.00198 77 6PY 0.00616 -0.00096 0.00038 0.01319 0.01159 78 6PZ 0.00591 0.00257 0.00059 0.01029 0.01219 79 7D 0 -0.00190 -0.00079 -0.00079 -0.00700 0.06427 80 7D+1 0.00012 0.00047 -0.00026 0.00893 0.03650 81 7D-1 0.00018 0.00139 -0.00020 -0.02373 -0.10996 82 7D+2 -0.00400 -0.00416 -0.00116 -0.01615 -0.06489 83 7D-2 -0.00162 0.00353 0.00163 0.02418 -0.00359 84 8D 0 -0.00050 -0.00038 -0.00026 -0.00324 0.02098 85 8D+1 -0.00011 -0.00023 -0.00013 0.00314 0.01281 86 8D-1 -0.00004 0.00056 -0.00003 -0.00698 -0.03699 87 8D+2 -0.00111 -0.00077 -0.00040 -0.00716 -0.02183 88 8D-2 0.00082 0.00007 0.00048 0.00916 -0.00083 89 5 Cu 1S -0.00003 0.00045 -0.00111 -0.00350 -0.00046 90 2S 0.00441 0.00430 -0.00224 0.09515 -0.03673 91 3S -0.00620 0.00852 -0.00256 0.02975 -0.11359 92 4PX -0.00003 0.00004 0.00069 0.00872 0.01473 93 4PY 0.00033 0.00015 0.00004 -0.00568 -0.02547 94 4PZ -0.00023 0.00017 -0.00049 -0.00364 0.00041 95 5PX 0.00243 0.00032 0.00006 -0.00917 0.02014 96 5PY -0.00062 0.00029 -0.00089 0.01265 -0.01736 97 5PZ -0.00193 0.00036 0.00034 0.00100 -0.00640 98 6PX -0.00405 -0.00350 0.00079 0.00260 0.02005 99 6PY -0.00793 -0.00448 -0.00084 -0.01534 -0.03017 100 6PZ 0.00157 0.00308 -0.00017 0.00449 -0.00097 101 7D 0 0.00009 0.00246 -0.00117 -0.02301 -0.08598 102 7D+1 -0.00070 -0.00011 0.00004 -0.00239 -0.03557 103 7D-1 0.00220 0.00213 -0.00092 -0.00469 0.03441 104 7D+2 0.00019 -0.00063 -0.00172 -0.02010 -0.01051 105 7D-2 -0.00143 -0.00001 -0.00121 -0.03239 -0.15620 106 8D 0 -0.00016 0.00093 -0.00074 -0.00820 -0.02953 107 8D+1 -0.00027 0.00005 -0.00016 -0.00137 -0.01255 108 8D-1 0.00099 0.00105 -0.00028 -0.00117 0.01151 109 8D+2 0.00008 -0.00033 -0.00070 -0.00640 -0.00367 110 8D-2 -0.00061 -0.00007 -0.00094 -0.01188 -0.05343 111 6 Cu 1S 0.00006 -0.00036 -0.00153 -0.00274 0.00373 112 2S 0.00020 -0.00193 -0.00434 0.04998 -0.03731 113 3S 0.00854 -0.02378 -0.00309 0.00684 0.00335 114 4PX -0.00114 -0.00086 -0.00073 -0.00790 -0.00539 115 4PY 0.00083 0.00004 -0.00159 -0.01714 -0.01099 116 4PZ -0.00044 0.00020 0.00025 0.00768 -0.00858 117 5PX 0.00535 0.00109 -0.00123 0.01965 0.00019 118 5PY -0.00007 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0.00452 138 4PZ -0.00142 -0.00197 0.00092 0.00760 0.00257 139 5PX 0.00860 0.01446 -0.00089 0.01195 -0.01234 140 5PY 0.01246 -0.00108 -0.00020 0.00367 0.00041 141 5PZ 0.01064 0.01254 0.00069 -0.00974 0.00852 142 6PX 0.00354 -0.00132 0.00058 -0.00334 -0.00798 143 6PY 0.00266 -0.00512 -0.00041 -0.00547 -0.00469 144 6PZ -0.00233 -0.00427 -0.00021 0.00469 0.00747 145 7D 0 0.00009 0.00104 0.00043 -0.00390 0.00480 146 7D+1 -0.00062 -0.00147 -0.00054 -0.03399 -0.13586 147 7D-1 -0.00212 -0.00048 -0.00071 -0.01686 0.01615 148 7D+2 0.00160 -0.00161 0.00016 0.00885 0.12083 149 7D-2 -0.00471 -0.00252 0.00116 0.00715 0.00431 150 8D 0 -0.00019 0.00073 0.00018 -0.00085 0.00144 151 8D+1 -0.00026 0.00032 -0.00031 -0.01129 -0.04642 152 8D-1 0.00004 -0.00019 -0.00023 -0.00539 0.00565 153 8D+2 -0.00036 0.00076 0.00019 0.00338 0.04124 154 8D-2 -0.00098 -0.00133 0.00045 0.00291 0.00104 155 8 C 1S -0.00154 -0.00013 -0.00087 0.01183 0.00234 156 2S 0.00307 0.00125 0.00149 -0.02067 -0.00340 157 3S 0.00434 -0.00705 0.00308 -0.06783 -0.00829 158 4PX 0.00358 0.00200 0.00004 0.00183 -0.00513 159 4PY 0.00311 -0.00015 -0.00151 -0.03290 -0.02723 160 4PZ -0.00191 0.00062 0.00057 0.01206 0.01381 161 5PX -0.00269 -0.00147 0.00037 -0.00583 0.00124 162 5PY 0.00037 -0.00519 0.00039 -0.02830 -0.01348 163 5PZ 0.00069 -0.00357 -0.00045 0.01596 0.00467 164 9 O 1S 0.00021 -0.00023 -0.00011 -0.00222 0.00547 165 2S -0.00042 0.00052 0.00032 0.00724 -0.01042 166 3S -0.00105 0.00063 -0.00141 -0.00058 -0.02648 167 4PX -0.00236 -0.00123 0.00042 -0.00620 -0.00101 168 4PY -0.00043 0.00076 0.00240 0.02225 0.02336 169 4PZ 0.00292 -0.00099 -0.00131 -0.00449 -0.01142 170 5PX -0.00049 -0.00098 -0.00001 -0.00233 -0.00188 171 5PY -0.00063 0.00094 0.00008 0.01143 0.00561 172 5PZ 0.00168 0.00024 -0.00004 -0.00313 -0.00241 26 27 28 29 30 26 4PX 0.99940 27 4PY -0.00097 0.99778 28 4PZ 0.00019 0.00120 0.99842 29 5PX 0.01018 0.00622 -0.00063 0.04986 30 5PY 0.00690 0.01676 -0.00621 -0.00566 0.03519 31 5PZ -0.00090 -0.00575 0.01617 -0.00016 0.00844 32 6PX -0.02254 0.00775 -0.00668 0.00225 -0.00870 33 6PY 0.00856 -0.01111 -0.01278 -0.00157 0.00678 34 6PZ -0.00704 -0.01216 -0.01791 -0.00275 0.00203 35 7D 0 0.00061 0.00182 0.00282 -0.00534 -0.03132 36 7D+1 0.00048 -0.00145 -0.00065 -0.00653 0.01469 37 7D-1 -0.00064 -0.00076 0.00037 0.00776 -0.00848 38 7D+2 -0.00234 0.00068 0.00020 0.03779 -0.02382 39 7D-2 -0.00220 0.00118 -0.00104 0.04299 -0.00885 40 8D 0 0.00057 0.00055 0.00124 -0.00150 -0.01025 41 8D+1 0.00021 -0.00056 -0.00014 -0.00206 0.00510 42 8D-1 -0.00024 0.00003 -0.00038 0.00256 -0.00202 43 8D+2 -0.00050 0.00051 -0.00011 0.01245 -0.00742 44 8D-2 -0.00077 -0.00026 -0.00045 0.01399 -0.00370 45 3 Cu 1S 0.00180 0.00074 0.00039 0.00188 0.00078 46 2S 0.02234 0.00583 0.00945 -0.03940 -0.00329 47 3S 0.01365 0.00858 0.00382 0.00706 0.01235 48 4PX 0.00069 -0.00093 0.00041 0.00272 0.00486 49 4PY 0.00047 0.00042 0.00093 -0.00031 -0.00178 50 4PZ -0.00140 0.00010 0.00030 0.00658 0.00000 51 5PX 0.00317 0.00551 0.00087 0.00901 -0.00057 52 5PY 0.00186 -0.00183 -0.00171 0.00105 0.00164 53 5PZ 0.00394 0.00046 -0.00191 -0.00175 0.00398 54 6PX -0.00422 -0.00069 -0.00590 0.00377 0.00172 55 6PY -0.00647 0.00287 -0.00174 -0.00119 -0.00479 56 6PZ 0.00281 0.00248 0.00515 0.00367 0.00048 57 7D 0 -0.00413 0.00115 -0.00559 0.02963 -0.01160 58 7D+1 0.01003 0.00227 -0.00097 -0.03907 -0.00232 59 7D-1 0.00319 -0.00279 0.00059 -0.01024 0.00961 60 7D+2 0.00919 0.00304 0.00711 -0.04177 -0.03063 61 7D-2 0.00524 -0.00635 0.00461 -0.04061 0.02124 62 8D 0 -0.00072 0.00049 -0.00185 0.00961 -0.00397 63 8D+1 0.00268 0.00084 -0.00152 -0.01361 -0.00082 64 8D-1 0.00088 -0.00127 -0.00006 -0.00331 0.00327 65 8D+2 0.00172 0.00138 0.00198 -0.01373 -0.01033 66 8D-2 0.00132 -0.00283 0.00134 -0.01329 0.00705 67 4 Cu 1S -0.00017 0.00104 -0.00148 -0.00039 -0.00018 68 2S -0.00661 0.00508 -0.01484 0.01656 0.00094 69 3S 0.00481 0.01141 -0.00475 0.00257 -0.00530 70 4PX 0.00172 -0.00068 -0.00074 -0.00452 0.00020 71 4PY -0.00012 0.00098 0.00128 -0.00077 0.00019 72 4PZ -0.00052 0.00139 0.00130 0.00226 -0.00705 73 5PX -0.00616 0.00169 0.00192 0.00941 -0.00275 74 5PY 0.00074 -0.00179 -0.00738 0.00294 0.00441 75 5PZ 0.00135 -0.00873 0.00067 -0.00551 0.00660 76 6PX 0.00387 -0.00373 -0.00195 0.00008 -0.00087 77 6PY -0.00112 0.00569 0.00701 0.00293 -0.00271 78 6PZ -0.00509 0.00394 0.00411 0.00038 -0.00338 79 7D 0 -0.00049 0.00774 -0.00580 -0.00952 -0.01720 80 7D+1 0.00292 0.00229 -0.00340 -0.00532 -0.00471 81 7D-1 0.00339 -0.00548 0.01140 -0.00838 0.03065 82 7D+2 -0.00022 0.00188 0.00273 0.00294 0.01013 83 7D-2 -0.00355 -0.00317 0.00304 0.01032 0.01362 84 8D 0 -0.00002 0.00242 -0.00040 -0.00329 -0.00519 85 8D+1 0.00155 0.00050 -0.00089 -0.00160 -0.00166 86 8D-1 0.00054 -0.00065 0.00245 -0.00280 0.01009 87 8D+2 0.00011 0.00115 0.00054 0.00039 0.00388 88 8D-2 -0.00165 -0.00057 0.00053 0.00349 0.00442 89 5 Cu 1S -0.00096 0.00226 -0.00028 0.00024 0.00009 90 2S -0.01646 0.01895 0.00324 0.04340 -0.03021 91 3S -0.00112 0.00413 -0.00089 0.00883 0.02149 92 4PX 0.00054 0.00027 0.00012 0.00019 -0.00303 93 4PY -0.00096 0.00052 0.00082 0.00086 0.00037 94 4PZ 0.00065 -0.00004 0.00045 -0.00344 0.00015 95 5PX -0.00375 -0.00072 -0.00075 0.00291 -0.00418 96 5PY 0.00078 0.00188 -0.00350 -0.00374 0.00454 97 5PZ -0.00133 -0.00253 -0.00324 0.00224 0.00252 98 6PX 0.00287 0.00039 0.00189 0.00318 -0.00691 99 6PY 0.00835 -0.00323 -0.00194 -0.00123 0.00995 100 6PZ -0.00148 0.00354 0.00543 -0.00154 0.00068 101 7D 0 0.00750 -0.00685 -0.00236 -0.03817 0.02617 102 7D+1 0.00079 -0.00293 0.00546 -0.00669 0.00901 103 7D-1 -0.00233 0.00321 -0.00744 0.00593 -0.00079 104 7D+2 0.01021 0.00376 -0.00211 -0.05585 -0.00936 105 7D-2 0.00972 -0.01471 -0.00374 -0.02082 0.06636 106 8D 0 0.00113 -0.00084 -0.00057 -0.01318 0.00919 107 8D+1 0.00009 -0.00028 0.00205 -0.00261 0.00342 108 8D-1 -0.00042 0.00075 -0.00318 0.00223 -0.00039 109 8D+2 0.00335 0.00197 -0.00043 -0.01847 -0.00312 110 8D-2 0.00072 -0.00259 -0.00069 -0.00766 0.02302 111 6 Cu 1S 0.00083 0.00168 -0.00010 0.00071 0.00046 112 2S 0.00794 0.01394 0.00604 -0.01145 -0.01611 113 3S 0.00238 0.00993 -0.00910 -0.00094 -0.00749 114 4PX 0.00268 -0.00088 0.00031 -0.00632 0.00416 115 4PY -0.00080 0.00008 0.00010 0.00448 0.00645 116 4PZ -0.00020 0.00042 0.00121 0.00157 -0.00009 117 5PX -0.00703 0.00672 -0.00173 0.01061 -0.00633 118 5PY 0.00574 0.00458 -0.00156 -0.00264 -0.00169 119 5PZ -0.00014 -0.00138 -0.00493 -0.00367 0.00151 120 6PX 0.01061 -0.00422 -0.00030 0.00415 0.00664 121 6PY -0.00451 0.00081 -0.00315 -0.00032 -0.00148 122 6PZ 0.00196 0.00149 0.00227 0.00376 0.00594 123 7D 0 -0.00432 -0.00731 0.00202 0.01742 0.03030 124 7D+1 0.00084 -0.00170 -0.00265 -0.00556 0.00629 125 7D-1 0.00065 0.00320 -0.00489 0.00057 0.00329 126 7D+2 -0.00648 -0.00599 -0.00085 0.01337 0.03268 127 7D-2 0.00293 0.01109 0.00086 -0.03168 -0.04040 128 8D 0 -0.00071 -0.00106 0.00079 0.00528 0.00967 129 8D+1 0.00015 -0.00051 -0.00095 -0.00192 0.00161 130 8D-1 0.00024 0.00080 -0.00222 0.00023 0.00177 131 8D+2 -0.00231 -0.00059 -0.00015 0.00430 0.01127 132 8D-2 -0.00005 0.00251 -0.00003 -0.01085 -0.01312 133 7 Cu 1S 0.00210 0.00062 -0.00168 0.00144 -0.00061 134 2S 0.02073 -0.00403 -0.01227 -0.03753 0.01799 135 3S 0.00442 -0.00293 -0.00156 0.00001 0.01172 136 4PX 0.00138 -0.00002 0.00110 0.00141 -0.00189 137 4PY 0.00053 0.00044 0.00073 -0.00246 -0.00262 138 4PZ 0.00089 0.00110 0.00193 -0.00528 -0.00102 139 5PX -0.00125 0.00090 -0.00492 0.00531 0.00167 140 5PY 0.00030 -0.00102 -0.00319 0.00070 0.00142 141 5PZ -0.00469 -0.00358 -0.00333 0.00390 0.00314 142 6PX 0.00198 0.00305 0.00726 0.00803 0.00118 143 6PY -0.00050 0.00491 0.00440 0.00025 0.00201 144 6PZ 0.00872 0.00197 0.00781 -0.00227 0.00039 145 7D 0 0.00200 0.00002 0.00423 0.00251 0.00009 146 7D+1 -0.01503 0.00073 0.00826 0.05793 -0.00102 147 7D-1 -0.00293 0.00505 -0.00026 0.01726 -0.02214 148 7D+2 0.00752 0.00182 -0.00780 -0.03875 -0.02461 149 7D-2 0.00120 -0.00637 -0.00070 -0.01142 0.01535 150 8D 0 0.00090 0.00011 0.00182 0.00099 0.00005 151 8D+1 -0.00318 0.00014 0.00129 0.01991 -0.00067 152 8D-1 -0.00090 0.00195 -0.00012 0.00582 -0.00744 153 8D+2 0.00089 0.00070 -0.00187 -0.01376 -0.00835 154 8D-2 0.00014 -0.00244 -0.00016 -0.00398 0.00502 155 8 C 1S -0.00026 0.00013 0.00011 0.00126 -0.00210 156 2S 0.00038 -0.00025 -0.00011 -0.00250 0.00325 157 3S 0.00125 -0.00540 0.00145 -0.00496 0.01346 158 4PX -0.00247 0.00140 0.00057 0.00482 -0.00111 159 4PY 0.00141 0.00014 -0.00132 -0.00260 0.01319 160 4PZ 0.00058 -0.00137 -0.00067 -0.00074 -0.00344 161 5PX -0.00032 -0.00026 -0.00093 0.00137 -0.00050 162 5PY 0.00085 0.00012 -0.00140 -0.00129 0.00890 163 5PZ -0.00134 -0.00048 -0.00071 -0.00115 -0.00378 164 9 O 1S 0.00005 -0.00002 -0.00002 -0.00027 -0.00124 165 2S -0.00032 -0.00047 0.00039 0.00064 0.00215 166 3S 0.00046 0.00224 -0.00130 0.00155 0.00800 167 4PX 0.00501 -0.00142 0.00103 -0.01281 0.00140 168 4PY -0.00089 0.00011 0.00281 0.00172 -0.01160 169 4PZ 0.00077 0.00329 0.00376 -0.00061 -0.00106 170 5PX 0.00266 -0.00066 0.00063 -0.00694 0.00155 171 5PY -0.00011 0.00119 0.00085 0.00184 -0.00470 172 5PZ 0.00037 0.00126 0.00240 0.00021 -0.00117 31 32 33 34 35 31 5PZ 0.04267 32 6PX 0.00028 0.04640 33 6PY -0.00301 -0.01615 0.02974 34 6PZ -0.00203 0.00411 0.01646 0.03308 35 7D 0 -0.04627 -0.00158 -0.05521 -0.07210 0.75283 36 7D+1 0.01331 -0.01581 0.01975 0.02868 -0.00422 37 7D-1 0.00490 0.00679 -0.00612 0.00593 0.00092 38 7D+2 0.00230 0.06619 -0.03300 -0.00093 0.00116 39 7D-2 0.00629 0.07737 -0.03042 0.00686 -0.00347 40 8D 0 -0.01489 -0.00030 -0.01867 -0.02398 0.24567 41 8D+1 0.00416 -0.00528 0.00639 0.00985 -0.00124 42 8D-1 0.00108 0.00185 -0.00213 0.00197 0.00003 43 8D+2 0.00055 0.02215 -0.01097 -0.00012 0.00079 44 8D-2 0.00217 0.02619 -0.01062 0.00202 -0.00016 45 3 Cu 1S -0.00007 -0.00047 0.00016 0.00015 0.00115 46 2S -0.02626 0.01281 0.01528 0.00426 0.01166 47 3S -0.01033 0.01558 0.00784 0.01157 0.00756 48 4PX 0.00114 0.00725 0.00760 0.00333 0.00089 49 4PY -0.00313 0.00710 0.00221 -0.00378 0.00179 50 4PZ -0.00076 -0.00365 -0.00162 -0.00124 0.00655 51 5PX 0.00021 0.00774 0.00165 -0.00011 0.00046 52 5PY 0.00407 -0.00476 0.00305 0.00067 -0.00925 53 5PZ 0.00029 0.00436 0.00303 0.00500 -0.02387 54 6PX -0.00127 0.00215 0.00224 0.00366 -0.00750 55 6PY 0.00060 0.01357 -0.00766 -0.00019 0.00729 56 6PZ 0.00115 -0.00206 -0.00353 -0.00890 0.02616 57 7D 0 0.02235 0.01468 -0.03609 -0.04075 0.00780 58 7D+1 0.01490 0.00407 0.02440 0.03716 0.01493 59 7D-1 -0.00280 0.02205 -0.00549 0.00515 0.00513 60 7D+2 -0.03746 0.05282 -0.05370 -0.01547 -0.00213 61 7D-2 -0.01749 0.00104 0.01041 0.01586 -0.00084 62 8D 0 0.00702 0.00511 -0.01200 -0.01332 0.00093 63 8D+1 0.00473 0.00199 0.00826 0.01269 0.00168 64 8D-1 -0.00108 0.00728 -0.00167 0.00188 0.00069 65 8D+2 -0.01241 0.01785 -0.01796 -0.00501 0.00100 66 8D-2 -0.00559 0.00007 0.00330 0.00522 -0.00017 67 4 Cu 1S -0.00092 -0.00203 0.00095 0.00096 -0.00052 68 2S 0.02178 -0.00039 0.00366 -0.01934 0.00823 69 3S 0.00511 -0.02801 0.00682 -0.02106 0.06678 70 4PX 0.00421 0.00212 -0.00725 -0.00740 0.00190 71 4PY -0.00638 -0.00100 0.00396 0.00712 -0.00709 72 4PZ 0.00088 -0.00370 0.00451 0.00512 0.00369 73 5PX -0.00424 0.00431 -0.00329 -0.00190 -0.00536 74 5PY 0.00454 -0.00949 0.01048 -0.00098 0.02180 75 5PZ 0.00243 -0.00117 0.00306 0.01273 -0.03433 76 6PX 0.00181 0.00441 0.00310 0.00400 -0.01690 77 6PY 0.00699 0.00594 -0.00765 -0.00905 0.00116 78 6PZ 0.00638 0.01018 -0.00875 -0.00532 0.00119 79 7D 0 0.03479 -0.00322 -0.01377 -0.00923 0.01072 80 7D+1 0.00849 0.02882 -0.00034 0.00519 -0.00527 81 7D-1 -0.04700 0.01376 0.00684 0.01046 0.01283 82 7D+2 -0.01430 0.00684 0.01877 0.00749 0.01396 83 7D-2 0.00033 -0.01635 0.00246 -0.01750 0.00577 84 8D 0 0.01137 -0.00159 -0.00397 -0.00249 0.00229 85 8D+1 0.00307 0.00916 -0.00020 0.00123 -0.00050 86 8D-1 -0.01551 0.00434 0.00243 0.00315 0.00215 87 8D+2 -0.00501 0.00188 0.00652 0.00295 0.00299 88 8D-2 0.00089 -0.00483 0.00052 -0.00594 0.00026 89 5 Cu 1S -0.00022 -0.00296 0.00139 0.00145 0.00046 90 2S -0.01690 0.00917 0.01086 -0.01074 -0.01280 91 3S -0.01517 -0.01509 0.02319 0.00087 -0.04938 92 4PX -0.00181 0.00248 -0.00481 -0.00565 -0.00459 93 4PY -0.00253 -0.00641 0.01202 -0.00427 0.00788 94 4PZ -0.00201 -0.00475 -0.00544 -0.00308 0.00376 95 5PX 0.00248 0.00764 -0.00706 -0.00101 0.01131 96 5PY 0.00231 -0.00196 0.00602 -0.00037 -0.02713 97 5PZ 0.00116 -0.00311 0.00311 0.00276 -0.02070 98 6PX 0.00088 -0.00903 0.00117 -0.00167 0.00998 99 6PY -0.00329 -0.01381 0.00816 0.00154 0.00021 100 6PZ 0.00111 0.00475 -0.00885 -0.01029 0.02273 101 7D 0 -0.00542 -0.02379 -0.02783 -0.05934 -0.01069 102 7D+1 -0.02599 0.00524 -0.01086 -0.00545 -0.00598 103 7D-1 0.05001 0.00989 0.01277 0.04249 0.00605 104 7D+2 0.00461 -0.01245 -0.00188 -0.00317 -0.00168 105 7D-2 0.01897 0.05408 0.00877 0.02236 -0.00612 106 8D 0 -0.00184 -0.00792 -0.00922 -0.01974 -0.00326 107 8D+1 -0.00857 0.00217 -0.00390 -0.00200 -0.00019 108 8D-1 0.01662 0.00304 0.00451 0.01422 0.00040 109 8D+2 0.00143 -0.00471 -0.00018 -0.00087 -0.00055 110 8D-2 0.00653 0.01813 0.00279 0.00738 -0.00265 111 6 Cu 1S 0.00058 -0.00195 0.00085 0.00088 0.00098 112 2S -0.01895 0.01444 0.01315 0.00275 0.00229 113 3S -0.00067 0.00331 0.02587 0.02439 -0.06101 114 4PX -0.00080 0.01303 -0.00298 0.00276 0.00336 115 4PY -0.00042 -0.00569 -0.00032 -0.00335 0.00689 116 4PZ -0.00355 -0.00232 0.00170 -0.00142 0.00115 117 5PX -0.00091 0.01466 -0.00249 0.00135 -0.01595 118 5PY -0.00278 -0.00099 0.01251 0.00454 -0.03316 119 5PZ 0.00720 0.00261 -0.00304 0.00011 -0.00873 120 6PX 0.00091 -0.01510 0.00694 -0.00069 -0.00014 121 6PY -0.00198 0.00493 0.00153 0.00435 -0.00551 122 6PZ 0.00111 -0.00709 0.00466 0.00540 -0.01586 123 7D 0 -0.01495 -0.00192 0.01327 -0.00879 -0.01377 124 7D+1 0.00775 0.01092 -0.01495 -0.01040 -0.00215 125 7D-1 0.00839 -0.00428 -0.01020 -0.03214 0.00315 126 7D+2 -0.00177 -0.00555 0.00651 0.00374 -0.00373 127 7D-2 -0.00106 0.01280 0.00648 0.02110 0.00548 128 8D 0 -0.00497 -0.00005 0.00421 -0.00293 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168 4PY -0.00160 0.03676 -0.01925 -0.00466 0.00147 169 4PZ -0.01239 0.00682 0.00584 0.02305 0.00614 170 5PX 0.00016 -0.00137 0.01048 0.00628 0.00064 171 5PY -0.00161 0.01222 -0.00495 -0.00072 0.00092 172 5PZ -0.00551 0.00550 0.00077 0.00971 0.00329 36 37 38 39 40 36 7D+1 0.74374 37 7D-1 0.00235 0.74680 38 7D+2 0.00082 0.00265 0.74893 39 7D-2 -0.00359 0.00042 0.00532 0.74660 40 8D 0 -0.00127 -0.00005 0.00069 -0.00008 0.08027 41 8D+1 0.24305 0.00088 -0.00003 -0.00135 -0.00037 42 8D-1 0.00096 0.24431 0.00113 -0.00054 -0.00010 43 8D+2 0.00001 0.00108 0.24480 0.00182 0.00036 44 8D-2 -0.00141 -0.00071 0.00169 0.24541 0.00031 45 3 Cu 1S 0.00204 0.00027 0.00023 -0.00180 0.00037 46 2S 0.02967 -0.00105 0.00994 -0.01107 0.00361 47 3S 0.10832 0.00649 0.06130 -0.01748 0.00238 48 4PX -0.00932 -0.00220 -0.00709 -0.00560 -0.00081 49 4PY -0.00273 0.00263 -0.00477 0.00625 0.00026 50 4PZ 0.00147 0.00046 -0.00521 -0.00115 0.00234 51 5PX 0.04508 0.01181 0.03763 0.01136 0.00010 52 5PY 0.01478 -0.00669 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112 2S -0.00028 0.00901 -0.02596 0.02317 0.00084 113 3S 0.01083 -0.00218 -0.08645 0.09481 -0.02083 114 4PX 0.00131 -0.00017 0.00644 -0.00160 0.00041 115 4PY 0.00024 0.00269 0.00734 -0.01149 0.00104 116 4PZ 0.00173 0.00492 -0.00193 0.00145 0.00056 117 5PX -0.00360 0.00300 -0.01086 0.02270 -0.00535 118 5PY 0.00552 0.00778 -0.04354 0.04767 -0.01116 119 5PZ 0.00207 -0.02086 0.00327 -0.00166 -0.00303 120 6PX 0.01638 0.00023 -0.01495 -0.01154 -0.00002 121 6PY -0.00139 0.00382 -0.00476 0.00748 -0.00192 122 6PZ 0.01474 0.00921 0.00390 -0.00169 -0.00542 123 7D 0 -0.00365 -0.00697 -0.00666 0.00629 -0.00373 124 7D+1 -0.00774 0.01168 -0.00240 -0.00043 -0.00100 125 7D-1 0.01628 0.02685 0.00315 -0.00298 0.00116 126 7D+2 0.00025 -0.00145 0.00597 0.02261 -0.00079 127 7D-2 0.00167 0.00417 0.02320 -0.00276 0.00092 128 8D 0 -0.00132 -0.00272 -0.00176 0.00103 -0.00079 129 8D+1 -0.00308 0.00174 -0.00110 0.00040 -0.00059 130 8D-1 0.00353 0.00605 0.00137 -0.00074 -0.00007 131 8D+2 -0.00080 -0.00027 0.00121 0.00418 -0.00006 132 8D-2 0.00036 0.00214 0.00534 -0.00126 0.00008 133 7 Cu 1S -0.00024 0.00053 -0.00004 -0.00179 -0.00024 134 2S -0.03259 -0.00316 0.01137 -0.01775 -0.00500 135 3S -0.13554 0.01262 0.10620 -0.01909 -0.00347 136 4PX 0.01300 0.00117 -0.00599 -0.00354 -0.00100 137 4PY 0.00176 -0.00471 -0.00108 0.00683 0.00043 138 4PZ -0.00631 -0.00171 0.00861 0.00036 -0.00160 139 5PX -0.05264 0.00553 0.04287 0.00936 -0.00076 140 5PY 0.00008 0.00437 -0.00584 -0.01329 -0.00414 141 5PZ 0.03388 0.00218 -0.02920 0.00751 -0.00194 142 6PX -0.00512 -0.00059 0.02238 -0.00923 0.00145 143 6PY 0.00286 -0.00949 0.00078 -0.00021 0.00058 144 6PZ 0.01308 -0.01859 -0.00038 -0.00708 0.00132 145 7D 0 -0.01229 0.00042 -0.01524 -0.00037 0.00231 146 7D+1 -0.01847 -0.00314 0.01130 0.00655 -0.00259 147 7D-1 -0.00073 0.00105 0.00739 -0.01943 0.00049 148 7D+2 0.01155 0.00774 -0.00545 -0.00495 -0.00281 149 7D-2 0.00362 -0.02071 -0.00195 0.01561 -0.00015 150 8D 0 -0.00261 -0.00068 -0.00338 0.00013 -0.00011 151 8D+1 -0.00556 -0.00089 0.00219 0.00207 -0.00057 152 8D-1 -0.00105 -0.00136 0.00265 -0.00363 0.00046 153 8D+2 0.00178 0.00192 -0.00180 -0.00001 -0.00035 154 8D-2 0.00131 -0.00501 -0.00151 0.00228 -0.00005 155 8 C 1S -0.00113 -0.00452 -0.00338 0.00216 -0.00045 156 2S 0.00196 0.00668 0.00463 -0.00345 0.00086 157 3S 0.00687 0.03676 0.03062 -0.01553 0.00279 158 4PX -0.00088 0.00260 0.00298 0.00310 -0.00072 159 4PY 0.00323 0.01093 0.00683 -0.00442 -0.00018 160 4PZ -0.00041 -0.00315 -0.00461 0.00426 -0.00251 161 5PX -0.00120 -0.00683 0.00738 0.00148 0.00139 162 5PY 0.00677 0.00492 0.00458 -0.00946 0.00008 163 5PZ 0.00433 -0.01038 0.00190 -0.00450 0.00038 164 9 O 1S 0.00030 0.00099 0.00074 -0.00040 0.00000 165 2S -0.00103 -0.00242 -0.00148 0.00126 0.00002 166 3S -0.00039 -0.00503 -0.00509 0.00058 -0.00054 167 4PX -0.00158 -0.00057 -0.00338 -0.00124 0.00059 168 4PY -0.00299 -0.00597 -0.00553 0.00228 0.00018 169 4PZ -0.00155 0.00421 -0.00044 -0.00350 0.00126 170 5PX 0.00025 0.00129 -0.00408 -0.00182 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0.00405 0.00311 111 6 Cu 1S -0.00070 0.00085 0.00050 -0.00095 -0.00078 112 2S 0.01016 -0.00881 0.00900 0.00333 0.00779 113 3S -0.00711 0.00530 -0.00364 -0.00511 0.00619 114 4PX -0.00279 -0.00052 0.00308 0.00279 0.00639 115 4PY -0.00330 0.00314 -0.00148 -0.00161 -0.00120 116 4PZ 0.00243 -0.00021 -0.00109 -0.00275 0.00365 117 5PX 0.00489 -0.00494 -0.00340 0.00419 0.00108 118 5PY -0.00105 0.00238 0.00180 -0.00385 0.00337 119 5PZ -0.00165 -0.00252 0.00247 0.00150 -0.00260 120 6PX -0.00034 0.00221 0.00157 -0.00282 -0.00651 121 6PY -0.00082 0.00079 -0.00282 0.00104 0.00296 122 6PZ 0.00099 0.00042 0.00446 0.00006 -0.00540 123 7D 0 0.00938 0.00753 -0.02912 -0.00308 -0.00242 124 7D+1 0.00480 -0.02718 0.00479 0.00371 0.00809 125 7D-1 -0.02697 0.01540 -0.00535 -0.00686 -0.00130 126 7D+2 -0.01829 -0.00997 0.00336 0.01829 -0.00191 127 7D-2 -0.02468 0.02791 -0.02514 0.00743 0.00908 128 8D 0 0.00314 0.00239 -0.00943 -0.00087 -0.00057 129 8D+1 0.00192 -0.00915 0.00181 0.00130 0.00279 130 8D-1 -0.00938 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133 7 Cu 1S -0.00055 0.00205 -0.00173 0.00090 -0.00072 134 2S -0.00228 0.03629 -0.00820 0.01230 0.00178 135 3S -0.01597 0.12432 0.04440 0.08090 -0.01393 136 4PX -0.00385 0.00609 -0.00862 0.00150 -0.00066 137 4PY -0.00124 0.00431 0.00109 -0.00879 0.00065 138 4PZ -0.00399 0.01761 0.00475 0.00602 0.00029 139 5PX -0.00144 -0.01794 0.04353 0.00484 -0.00817 140 5PY 0.00077 -0.02665 0.00430 0.02875 -0.01311 141 5PZ 0.00424 -0.07779 -0.00487 -0.03283 0.00027 142 6PX 0.00074 0.02325 0.01519 0.01566 -0.01600 143 6PY -0.00070 0.00373 0.00619 0.01534 -0.01323 144 6PZ 0.00266 0.01035 0.01585 -0.00295 -0.01720 145 7D 0 0.01029 -0.01776 -0.01021 -0.01082 -0.00191 146 7D+1 0.00814 -0.00911 0.02780 -0.00052 0.00813 147 7D-1 0.00206 -0.00847 -0.00299 0.02719 0.00015 148 7D+2 0.00243 -0.00094 0.00394 -0.00517 -0.00743 149 7D-2 -0.00086 -0.00022 0.00465 0.00250 0.00102 150 8D 0 0.00341 -0.00415 -0.00166 -0.00186 -0.00049 151 8D+1 0.00297 -0.00268 0.00457 -0.00021 0.00224 152 8D-1 0.00057 -0.00027 -0.00070 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4PZ 0.01889 0.01551 -0.00128 -0.00385 0.01227 161 5PX -0.00258 -0.01413 -0.00354 0.00651 0.00199 162 5PY 0.01301 -0.00046 0.00507 0.00112 0.00353 163 5PZ 0.00019 0.00373 -0.00161 -0.00198 0.00058 164 9 O 1S -0.00147 0.00046 -0.00267 -0.00140 0.00090 165 2S 0.00346 -0.00132 0.00574 0.00277 -0.00165 166 3S 0.00961 -0.00263 0.01070 0.00746 0.00120 167 4PX -0.00651 0.02535 0.01130 -0.01118 -0.00737 168 4PY -0.00099 -0.01030 0.00704 0.00724 -0.00849 169 4PZ -0.02642 -0.01405 0.00017 0.00224 -0.01746 170 5PX -0.00220 0.01666 0.00709 -0.00803 -0.00453 171 5PY -0.00431 -0.00659 0.00259 0.00436 -0.00469 172 5PZ -0.01328 -0.00987 0.00046 0.00116 -0.00975 131 132 133 134 135 131 8D+2 0.07763 132 8D-2 0.00023 0.07761 133 7 Cu 1S 0.00089 -0.00010 1.00486 134 2S 0.00442 -0.00209 0.00719 0.15765 135 3S -0.00227 -0.02026 0.01061 0.05655 0.22580 136 4PX 0.00202 -0.00025 -0.00288 -0.01497 0.03996 137 4PY 0.00037 -0.00070 0.00056 -0.00013 -0.02025 138 4PZ -0.00136 -0.00125 0.00170 0.01036 -0.01850 139 5PX -0.00569 -0.00730 0.00280 0.01855 0.05321 140 5PY 0.00139 0.00716 -0.00170 -0.00038 -0.00692 141 5PZ 0.00283 0.00537 -0.00118 -0.01276 -0.03354 142 6PX 0.00091 -0.00668 0.00231 -0.01302 0.02194 143 6PY 0.00078 0.00030 -0.00031 0.00292 -0.00112 144 6PZ -0.00382 -0.00356 -0.00145 0.00795 -0.01427 145 7D 0 0.00089 0.00225 -0.00064 -0.01007 -0.05866 146 7D+1 -0.00407 0.00135 0.00085 -0.00878 -0.07159 147 7D-1 -0.00088 0.00119 0.00006 -0.00804 -0.10532 148 7D+2 0.00137 -0.00113 -0.00102 -0.00750 -0.07635 149 7D-2 -0.00012 0.00122 -0.00111 -0.00939 -0.01589 150 8D 0 0.00002 0.00060 -0.00042 -0.00279 -0.01993 151 8D+1 -0.00082 0.00060 0.00030 -0.00378 -0.02494 152 8D-1 -0.00050 -0.00048 0.00014 -0.00137 -0.03409 153 8D+2 -0.00015 -0.00002 -0.00041 -0.00043 -0.02403 154 8D-2 0.00075 0.00046 -0.00077 -0.00309 -0.00652 155 8 C 1S 0.00148 0.00023 -0.00056 0.00025 -0.00919 156 2S -0.00322 0.00014 0.00094 -0.00115 0.01517 157 3S -0.00424 -0.00238 0.00130 -0.00450 0.03174 158 4PX 0.00115 -0.00576 0.00007 -0.01665 -0.00325 159 4PY 0.00040 0.00372 0.00008 0.00615 -0.01687 160 4PZ 0.00558 0.00408 -0.00007 0.00889 0.00956 161 5PX -0.00078 -0.00483 0.00059 -0.00536 0.00182 162 5PY 0.00414 -0.00017 -0.00028 -0.00443 0.00941 163 5PZ 0.00003 0.00100 -0.00027 0.00578 -0.00491 164 9 O 1S -0.00037 0.00052 0.00006 -0.00003 0.01305 165 2S 0.00106 -0.00123 -0.00006 0.00076 -0.02704 166 3S 0.00352 -0.00119 -0.00063 -0.00175 -0.03920 167 4PX -0.00298 0.00783 0.00075 0.02255 0.02447 168 4PY -0.00151 -0.00494 0.00009 -0.00819 0.02996 169 4PZ -0.00825 -0.00511 -0.00056 -0.01178 -0.02842 170 5PX -0.00111 0.00533 -0.00005 0.01384 0.01061 171 5PY -0.00164 -0.00258 -0.00015 -0.00478 0.00271 172 5PZ -0.00427 -0.00358 0.00008 -0.00746 -0.00817 136 137 138 139 140 136 4PX 0.99713 137 4PY 0.00086 0.99593 138 4PZ 0.00100 0.00080 0.99815 139 5PX 0.02171 -0.00680 -0.00432 0.03384 140 5PY -0.00505 0.01979 -0.00036 0.00280 0.01744 141 5PZ -0.00511 0.00080 0.01413 0.00579 0.00961 142 6PX -0.00490 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0.24791 151 8D+1 -0.00828 -0.00520 -0.00264 -0.00803 -0.00121 152 8D-1 0.00717 -0.00618 0.00356 0.00579 0.00050 153 8D+2 -0.00165 -0.01357 -0.00672 -0.00345 -0.00082 154 8D-2 -0.00264 -0.00307 -0.01432 -0.00649 -0.00041 155 8 C 1S -0.00063 -0.00098 0.00417 -0.00097 -0.00309 156 2S 0.00076 0.00283 -0.01165 0.00279 0.00713 157 3S 0.00431 0.00152 -0.00521 0.00078 0.01849 158 4PX 0.00157 0.00183 0.00121 0.00105 0.00512 159 4PY 0.00782 -0.00990 0.01488 0.00192 0.00824 160 4PZ -0.00146 0.00558 -0.00456 0.00272 -0.00070 161 5PX -0.00070 0.00126 -0.00010 0.00116 -0.00011 162 5PY 0.00116 0.00215 -0.00057 -0.00003 -0.00145 163 5PZ -0.00111 0.00013 0.00160 0.00206 -0.00060 164 9 O 1S -0.00044 0.00439 -0.00531 -0.00063 0.00076 165 2S 0.00067 -0.00878 0.01049 0.00130 -0.00174 166 3S 0.00292 -0.01234 0.01774 0.00071 -0.00460 167 4PX -0.00117 -0.00107 -0.00063 0.00329 -0.01025 168 4PY -0.00949 0.01733 -0.02580 0.00085 -0.00647 169 4PZ -0.00046 -0.00423 0.01301 0.00067 -0.00466 170 5PX -0.00015 -0.00145 0.00039 0.00116 -0.00638 171 5PY -0.00283 0.00474 -0.00694 0.00006 -0.00313 172 5PZ -0.00095 -0.00069 0.00308 -0.00039 -0.00316 146 147 148 149 150 146 7D+1 0.74051 147 7D-1 -0.00391 0.74838 148 7D+2 0.00033 0.00509 0.75386 149 7D-2 -0.00058 -0.00166 0.00182 0.74966 150 8D 0 -0.00117 0.00024 -0.00044 -0.00054 0.08206 151 8D+1 0.24548 -0.00051 -0.00026 0.00057 -0.00034 152 8D-1 -0.00114 0.24602 0.00160 -0.00076 0.00011 153 8D+2 -0.00080 0.00135 0.24786 0.00048 -0.00051 154 8D-2 0.00060 -0.00059 0.00023 0.24675 -0.00039 155 8 C 1S 0.00126 0.00021 -0.00312 -0.00500 -0.00126 156 2S -0.00412 0.00141 0.00966 0.01035 0.00305 157 3S -0.00467 -0.00611 0.01249 0.03358 0.00618 158 4PX 0.00086 -0.00108 0.00106 0.00259 0.00197 159 4PY -0.00386 -0.00098 0.00751 0.00996 0.00219 160 4PZ 0.00064 -0.00114 -0.00397 -0.00947 -0.00020 161 5PX -0.00077 0.00763 0.00282 -0.00135 0.00006 162 5PY 0.00578 -0.00406 -0.01133 0.00203 -0.00051 163 5PZ -0.00457 0.00179 -0.00077 0.00301 -0.00027 164 9 O 1S 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0.01057 0.22365 -0.04942 0.02544 168 4PY 0.12793 0.00639 -0.04964 -0.17213 0.19659 169 4PZ -0.06121 -0.00941 0.02558 0.19698 0.13478 170 5PX 0.00236 0.00454 0.08915 -0.01475 0.00766 171 5PY 0.02114 -0.00432 -0.01401 -0.02737 0.05755 172 5PZ -0.00966 -0.00090 0.00741 0.05844 0.06293 161 162 163 164 165 161 5PX 0.01344 162 5PY 0.00158 0.01875 163 5PZ 0.00104 -0.00235 0.01613 164 9 O 1S 0.00079 -0.00115 -0.00020 1.05863 165 2S -0.00227 -0.00374 0.00328 -0.12669 0.29219 166 3S -0.00277 -0.00917 0.00580 -0.12606 0.26332 167 4PX 0.05645 0.00385 0.00376 0.00222 -0.00411 168 4PY 0.00090 0.03463 0.01139 0.01706 -0.03126 169 4PZ 0.00501 0.00966 0.05676 -0.00839 0.01537 170 5PX 0.02144 0.00126 0.00199 0.00175 -0.00422 171 5PY -0.00005 0.00739 0.00719 0.01491 -0.03559 172 5PZ 0.00256 0.00652 0.02065 -0.00717 0.01714 166 167 168 169 170 166 3S 0.26955 167 4PX -0.01590 0.38268 168 4PY -0.12329 -0.00568 0.40003 169 4PZ 0.06080 -0.01623 -0.01385 0.37258 170 5PX -0.00675 0.15806 -0.00989 -0.00415 0.06634 171 5PY -0.05232 -0.01089 0.10740 0.02316 -0.00624 172 5PZ 0.02577 -0.00374 0.02240 0.13982 -0.00135 171 172 171 5PY 0.03476 172 5PZ 0.01473 0.05574 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cu 1S 2.01126 2 2S -0.00454 0.39216 3 3S 0.00140 0.15062 0.35564 4 4PX 0.00000 0.00000 0.00000 1.99205 5 4PY 0.00000 0.00000 0.00000 0.00000 1.99233 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00466 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00555 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 -0.00051 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.00017 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 Cu 1S 0.00000 -0.00025 -0.00097 0.00000 0.00000 24 2S -0.00023 0.02464 0.01259 0.00000 -0.00015 25 3S -0.00046 -0.03651 -0.10314 0.00000 -0.00010 26 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 -0.00017 -0.00001 0.00000 0.00000 28 4PZ 0.00000 -0.00126 -0.00072 0.00000 0.00000 29 5PX 0.00000 -0.00008 -0.00008 -0.00019 0.00000 30 5PY 0.00001 0.00848 0.00412 0.00000 0.00000 31 5PZ -0.00045 0.03728 -0.00510 0.00000 -0.00028 32 6PX 0.00000 -0.00002 0.00004 -0.00010 0.00000 33 6PY 0.00003 0.00281 -0.00183 0.00000 -0.00001 34 6PZ 0.00011 -0.01076 -0.01888 0.00000 0.00005 35 7D 0 0.00000 -0.00002 0.00021 0.00000 0.00000 36 7D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 37 7D-1 0.00000 0.00033 0.00040 0.00000 0.00000 38 7D+2 0.00000 0.00002 0.00003 0.00000 0.00000 39 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 165 2S 0.00000 0.00000 0.00000 0.00000 -0.00019 166 3S 0.00000 0.00000 0.00000 0.00000 0.00113 167 4PX 0.00000 0.00000 0.00000 0.00000 -0.00006 168 4PY 0.00000 0.00000 0.00000 0.00000 -0.00357 169 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00086 170 5PX 0.00000 0.00000 0.00000 0.00000 -0.00003 171 5PY 0.00000 0.00000 0.00000 0.00001 -0.00195 172 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00048 156 157 158 159 160 156 2S 0.45398 157 3S 0.28238 0.42669 158 4PX 0.00000 0.00000 0.39990 159 4PY 0.00000 0.00000 0.00000 0.57757 160 4PZ 0.00000 0.00000 0.00000 0.00000 0.52003 161 5PX 0.00000 0.00000 0.05841 0.00000 0.00000 162 5PY 0.00000 0.00000 0.00000 0.02349 0.00000 163 5PZ 0.00000 0.00000 0.00000 0.00000 0.06907 164 9 O 1S -0.00033 0.00265 -0.00005 -0.00327 -0.00078 165 2S 0.00343 -0.03195 0.00066 0.04222 0.01006 166 3S -0.02727 -0.06613 -0.00014 -0.00385 -0.00090 167 4PX 0.00084 0.00040 0.05512 0.00581 -0.00053 168 4PY 0.05850 0.00171 0.00582 0.07734 0.06109 169 4PZ 0.01381 0.00166 -0.00053 0.06110 0.00966 170 5PX 0.00027 0.00050 0.04911 0.00284 -0.00106 171 5PY 0.02108 -0.00573 0.00274 0.00507 0.01762 172 5PZ 0.00492 0.00065 -0.00108 0.01785 0.01161 161 162 163 164 165 161 5PX 0.03838 162 5PY 0.00000 0.04121 163 5PZ 0.00000 0.00000 0.05569 164 9 O 1S -0.00001 0.00023 0.00000 2.11782 165 2S 0.00020 0.00213 0.00102 -0.06975 0.59234 166 3S 0.00036 0.00946 0.00303 -0.04646 0.41988 167 4PX 0.01439 0.00016 -0.00028 0.00000 0.00000 168 4PY 0.00026 0.00159 0.00000 0.00000 0.00000 169 4PZ -0.00027 -0.00031 0.00772 0.00000 0.00000 170 5PX 0.01351 0.00040 -0.00051 0.00000 0.00000 171 5PY 0.00050 0.00153 -0.00019 0.00000 0.00000 172 5PZ -0.00049 -0.00057 0.00094 0.00000 0.00000 166 167 168 169 170 166 3S 0.54248 167 4PX 0.00000 0.83587 168 4PY 0.00000 0.00000 0.82521 169 4PZ 0.00000 0.00000 0.00000 0.87814 170 5PX 0.00000 0.17771 0.00000 0.00000 0.15342 171 5PY 0.00000 0.00000 0.11369 0.00000 0.00000 172 5PZ 0.00000 0.00000 0.00000 0.17729 0.00000 171 172 171 5PY 0.07544 172 5PZ 0.00000 0.15515 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 Cu 1S 2.00543 1.00271 1.00272 0.00000 2 2S 0.72475 0.37963 0.34513 0.03450 3 3S 0.32932 0.17423 0.15509 0.01914 4 4PX 1.99486 0.99743 0.99744 -0.00001 5 4PY 1.99452 0.99725 0.99727 -0.00002 6 4PZ 1.99466 0.99733 0.99733 -0.00001 7 5PX 0.06348 0.03165 0.03182 -0.00017 8 5PY 0.06821 0.04174 0.02648 0.01526 9 5PZ 0.05298 0.02669 0.02629 0.00040 10 6PX -0.00896 -0.00494 -0.00402 -0.00092 11 6PY 0.00799 0.00294 0.00504 -0.00210 12 6PZ 0.01601 0.00868 0.00734 0.00134 13 7D 0 1.63458 0.81706 0.81752 -0.00047 14 7D+1 1.66090 0.83020 0.83070 -0.00050 15 7D-1 1.65435 0.82688 0.82747 -0.00059 16 7D+2 1.63805 0.81890 0.81915 -0.00025 17 7D-2 1.65132 0.82524 0.82608 -0.00085 18 8D 0 0.32461 0.16257 0.16204 0.00052 19 8D+1 0.32157 0.16103 0.16054 0.00049 20 8D-1 0.32327 0.16192 0.16135 0.00057 21 8D+2 0.32540 0.16297 0.16243 0.00054 22 8D-2 0.32372 0.16219 0.16153 0.00066 23 2 Cu 1S 2.00383 1.00191 1.00192 -0.00001 24 2S 0.59801 0.29839 0.29962 -0.00123 25 3S -0.21962 -0.10943 -0.11019 0.00076 26 4PX 1.99508 0.99754 0.99754 0.00000 27 4PY 1.99463 0.99732 0.99732 0.00000 28 4PZ 1.99487 0.99744 0.99742 0.00002 29 5PX 0.24026 0.12089 0.11937 0.00151 30 5PY 0.13601 0.06964 0.06638 0.00326 31 5PZ 0.20185 0.10496 0.09689 0.00807 32 6PX -0.00224 0.00096 -0.00320 0.00417 33 6PY -0.00326 0.00010 -0.00336 0.00346 34 6PZ -0.03517 -0.01400 -0.02117 0.00717 35 7D 0 1.65396 0.82670 0.82725 -0.00055 36 7D+1 1.63717 0.81894 0.81823 0.00071 37 7D-1 1.64419 0.82276 0.82143 0.00133 38 7D+2 1.64880 0.82530 0.82350 0.00181 39 7D-2 1.64264 0.82128 0.82137 -0.00009 40 8D 0 0.31621 0.15818 0.15803 0.00015 41 8D+1 0.32013 0.15998 0.16015 -0.00017 42 8D-1 0.31963 0.15967 0.15996 -0.00028 43 8D+2 0.31793 0.15876 0.15917 -0.00041 44 8D-2 0.32034 0.16016 0.16017 -0.00001 45 3 Cu 1S 2.00543 1.00271 1.00272 0.00000 46 2S 0.72453 0.38314 0.34139 0.04175 47 3S 0.32901 0.17661 0.15240 0.02421 48 4PX 1.99467 0.99733 0.99734 -0.00001 49 4PY 1.99477 0.99738 0.99739 -0.00001 50 4PZ 1.99463 0.99731 0.99732 -0.00002 51 5PX 0.06858 0.03555 0.03303 0.00252 52 5PY 0.04513 0.02802 0.01711 0.01090 53 5PZ 0.07265 0.03869 0.03396 0.00474 54 6PX 0.01597 0.00857 0.00741 0.00116 55 6PY -0.02019 -0.01395 -0.00624 -0.00771 56 6PZ 0.02023 0.01267 0.00757 0.00510 57 7D 0 1.63873 0.81887 0.81986 -0.00099 58 7D+1 1.65189 0.82559 0.82630 -0.00071 59 7D-1 1.65043 0.82484 0.82558 -0.00074 60 7D+2 1.65285 0.82653 0.82632 0.00021 61 7D-2 1.64508 0.82204 0.82304 -0.00100 62 8D 0 0.32508 0.16290 0.16217 0.00073 63 8D+1 0.32384 0.16222 0.16162 0.00061 64 8D-1 0.32448 0.16262 0.16187 0.00075 65 8D+2 0.32201 0.16126 0.16075 0.00050 66 8D-2 0.32289 0.16184 0.16105 0.00078 67 4 Cu 1S 2.00140 1.00068 1.00072 -0.00004 68 2S 0.59124 0.32622 0.26502 0.06120 69 3S 0.06116 0.03526 0.02590 0.00936 70 4PX 1.99511 0.99754 0.99757 -0.00004 71 4PY 1.99569 0.99795 0.99774 0.00021 72 4PZ 1.99465 0.99734 0.99732 0.00002 73 5PX 0.15984 0.08099 0.07886 0.00213 74 5PY 0.24699 0.14219 0.10480 0.03740 75 5PZ 0.17809 0.09964 0.07845 0.02119 76 6PX -0.00067 0.00217 -0.00284 0.00501 77 6PY 0.02129 0.00164 0.01965 -0.01801 78 6PZ -0.01335 -0.00580 -0.00754 0.00174 79 7D 0 1.65279 0.82650 0.82629 0.00021 80 7D+1 1.66238 0.83131 0.83106 0.00025 81 7D-1 1.64675 0.82407 0.82268 0.00139 82 7D+2 1.61438 0.80574 0.80863 -0.00289 83 7D-2 1.63099 0.81480 0.81620 -0.00140 84 8D 0 0.30841 0.15482 0.15359 0.00122 85 8D+1 0.30970 0.15528 0.15442 0.00086 86 8D-1 0.31352 0.15689 0.15663 0.00026 87 8D+2 0.32070 0.16110 0.15960 0.00150 88 8D-2 0.30926 0.15519 0.15407 0.00112 89 5 Cu 1S 2.00544 1.00271 1.00272 -0.00001 90 2S 0.69623 0.34689 0.34934 -0.00245 91 3S 0.27551 0.13351 0.14200 -0.00849 92 4PX 1.99434 0.99718 0.99717 0.00001 93 4PY 1.99464 0.99732 0.99732 0.00000 94 4PZ 1.99470 0.99736 0.99734 0.00002 95 5PX 0.05496 0.02897 0.02599 0.00298 96 5PY 0.04137 0.02113 0.02023 0.00090 97 5PZ 0.05161 0.02898 0.02264 0.00634 98 6PX 0.03007 0.01499 0.01507 -0.00008 99 6PY -0.01719 -0.00823 -0.00897 0.00074 100 6PZ 0.00946 0.00483 0.00462 0.00021 101 7D 0 1.64356 0.82394 0.81962 0.00432 102 7D+1 1.65550 0.82762 0.82789 -0.00027 103 7D-1 1.66127 0.83085 0.83042 0.00043 104 7D+2 1.64449 0.82222 0.82227 -0.00005 105 7D-2 1.64305 0.82214 0.82091 0.00122 106 8D 0 0.32448 0.16182 0.16266 -0.00084 107 8D+1 0.32356 0.16177 0.16179 -0.00002 108 8D-1 0.32264 0.16121 0.16142 -0.00021 109 8D+2 0.32501 0.16247 0.16254 -0.00007 110 8D-2 0.32639 0.16300 0.16339 -0.00039 111 6 Cu 1S 2.00153 1.00075 1.00078 -0.00004 112 2S 0.59460 0.33001 0.26459 0.06541 113 3S 0.06665 0.03930 0.02735 0.01195 114 4PX 1.99508 0.99752 0.99756 -0.00004 115 4PY 1.99484 0.99753 0.99731 0.00021 116 4PZ 1.99547 0.99773 0.99773 0.00000 117 5PX 0.22101 0.11268 0.10833 0.00434 118 5PY 0.18967 0.12467 0.06500 0.05967 119 5PZ 0.16905 0.08170 0.08735 -0.00564 120 6PX -0.02522 -0.01230 -0.01292 0.00061 121 6PY 0.00191 -0.01005 0.01195 -0.02200 122 6PZ 0.02741 0.01674 0.01067 0.00607 123 7D 0 1.65382 0.82594 0.82788 -0.00194 124 7D+1 1.64292 0.82168 0.82124 0.00044 125 7D-1 1.60542 0.80272 0.80271 0.00001 126 7D+2 1.65294 0.82594 0.82700 -0.00106 127 7D-2 1.65270 0.82488 0.82781 -0.00293 128 8D 0 0.30644 0.15374 0.15270 0.00104 129 8D+1 0.31459 0.15746 0.15713 0.00033 130 8D-1 0.31756 0.15942 0.15815 0.00127 131 8D+2 0.31286 0.15710 0.15575 0.00135 132 8D-2 0.31120 0.15648 0.15472 0.00176 133 7 Cu 1S 2.00458 1.00228 1.00230 -0.00001 134 2S 0.61847 0.30682 0.31165 -0.00484 135 3S 0.03456 0.01312 0.02144 -0.00832 136 4PX 1.99439 0.99720 0.99719 0.00001 137 4PY 1.99460 0.99730 0.99729 0.00001 138 4PZ 1.99492 0.99747 0.99745 0.00002 139 5PX 0.11505 0.05862 0.05643 0.00220 140 5PY 0.07767 0.03896 0.03871 0.00025 141 5PZ 0.17019 0.08762 0.08257 0.00505 142 6PX 0.00289 0.00180 0.00109 0.00071 143 6PY -0.00409 -0.00161 -0.00248 0.00087 144 6PZ -0.00415 -0.00133 -0.00282 0.00149 145 7D 0 1.65222 0.82716 0.82507 0.00209 146 7D+1 1.63170 0.81594 0.81575 0.00019 147 7D-1 1.64914 0.82595 0.82319 0.00276 148 7D+2 1.65830 0.82952 0.82878 0.00075 149 7D-2 1.65082 0.82615 0.82467 0.00149 150 8D 0 0.32093 0.16018 0.16076 -0.00058 151 8D+1 0.32427 0.16206 0.16221 -0.00015 152 8D-1 0.32130 0.16032 0.16097 -0.00065 153 8D+2 0.31936 0.15955 0.15981 -0.00027 154 8D-2 0.32023 0.15988 0.16035 -0.00047 155 8 C 1S 1.99839 0.99918 0.99921 -0.00002 156 2S 0.82263 0.41442 0.40821 0.00621 157 3S 0.61874 0.31283 0.30591 0.00692 158 4PX 0.61386 0.33858 0.27528 0.06329 159 4PY 0.84753 0.43349 0.41405 0.01944 160 4PZ 0.76352 0.44689 0.31663 0.13026 161 5PX 0.15751 0.09233 0.06519 0.02714 162 5PY 0.06846 0.03844 0.03002 0.00842 163 5PZ 0.17293 0.11448 0.05845 0.05603 164 9 O 1S 1.99923 0.99960 0.99962 -0.00002 165 2S 0.97897 0.49353 0.48544 0.00809 166 3S 0.86194 0.43008 0.43186 -0.00177 167 4PX 1.08751 0.58027 0.50724 0.07303 168 4PY 1.13489 0.58015 0.55473 0.02542 169 4PZ 1.14191 0.64002 0.50189 0.13814 170 5PX 0.38518 0.19428 0.19090 0.00338 171 5PY 0.22070 0.10860 0.11210 -0.00351 172 5PZ 0.34590 0.17752 0.16838 0.00914 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cu 19.001811 -0.097086 0.060593 0.010964 0.067265 0.048189 2 Cu -0.097086 19.151091 -0.095608 -0.001388 -0.139065 -0.007451 3 Cu 0.060593 -0.095608 19.003639 0.050647 0.066401 0.004460 4 Cu 0.010964 -0.001388 0.050647 19.000692 -0.006101 -0.078463 5 Cu 0.067265 -0.139065 0.066401 -0.006101 18.914837 -0.008669 6 Cu 0.048189 -0.007451 0.004460 -0.078463 -0.008669 19.020605 7 Cu 0.006019 -0.062419 0.009228 -0.119062 0.104137 -0.118382 8 C 0.000334 -0.020591 0.000274 0.140510 0.017077 0.139385 9 O 0.002958 -0.002222 0.003058 0.002526 -0.014813 0.002770 7 8 9 1 Cu 0.006019 0.000334 0.002958 2 Cu -0.062419 -0.020591 -0.002222 3 Cu 0.009228 0.000274 0.003058 4 Cu -0.119062 0.140510 0.002526 5 Cu 0.104137 0.017077 -0.014813 6 Cu -0.118382 0.139385 0.002770 7 Cu 19.011561 0.026222 -0.009948 8 C 0.026222 5.309054 0.451322 9 O -0.009948 0.451322 7.720571 Mulliken atomic charges: 1 1 Cu -0.101047 2 Cu 0.274739 3 Cu -0.102691 4 Cu -0.000324 5 Cu -0.001069 6 Cu -0.002445 7 Cu 0.152645 8 C -0.063586 9 O -0.156222 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.101047 2 Cu 0.274739 3 Cu -0.102691 4 Cu -0.000324 5 Cu -0.001069 6 Cu -0.002445 7 Cu 0.152645 8 C -0.063586 9 O -0.156222 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Cu 0.078553 0.023088 0.006591 -0.043564 -0.001107 -0.004698 2 Cu 0.023088 0.033616 0.026663 -0.029701 -0.004569 -0.032655 3 Cu 0.006591 0.026663 0.094475 -0.004340 -0.001105 -0.048545 4 Cu -0.043564 -0.029701 -0.004340 0.177715 0.006114 -0.009416 5 Cu -0.001107 -0.004569 -0.001105 0.006114 -0.003346 0.006171 6 Cu -0.004698 -0.032655 -0.048545 -0.009416 0.006171 0.183206 7 Cu 0.010918 0.012597 0.011419 -0.018195 -0.000755 -0.016685 8 C -0.003006 -0.000686 -0.003180 0.063385 0.003104 0.063947 9 O 0.000771 0.001327 0.000807 -0.019311 -0.000209 -0.020503 7 8 9 1 Cu 0.010918 -0.003006 0.000771 2 Cu 0.012597 -0.000686 0.001327 3 Cu 0.011419 -0.003180 0.000807 4 Cu -0.018195 0.063385 -0.019311 5 Cu -0.000755 0.003104 -0.000209 6 Cu -0.016685 0.063947 -0.020503 7 Cu 0.007524 -0.005757 0.001528 8 C -0.005757 0.345601 -0.145716 9 O 0.001528 -0.145716 0.433207 Mulliken atomic spin densities: 1 1 Cu 0.067546 2 Cu 0.029680 3 Cu 0.082784 4 Cu 0.122687 5 Cu 0.004297 6 Cu 0.120821 7 Cu 0.002592 8 C 0.317692 9 O 0.251901 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 3138.5312 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1222 Y= 3.7477 Z= -1.6402 Tot= 4.0927 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.7939 YY= -115.4741 ZZ= -101.7556 XY= -1.2675 XZ= 0.6952 YZ= 8.9213 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2140 YY= -10.4662 ZZ= 3.2522 XY= -1.2675 XZ= 0.6952 YZ= 8.9213 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -116.8169 YYY= 318.8190 ZZZ= -45.6053 XYY= -32.1753 XXY= 73.5654 XXZ= -18.1947 XZZ= -43.0561 YZZ= 99.1177 YYZ= -45.2457 XYZ= 5.1652 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1080.7613 YYYY= -2018.7157 ZZZZ= -1055.0029 XXXY= 127.4892 XXXZ= -99.8604 YYYX= 156.3672 YYYZ= 181.7820 ZZZX= -65.7915 ZZZY= 58.9888 XXYY= -444.9055 XXZZ= -338.3101 YYZZ= -507.7875 XXYZ= 21.9216 YYXZ= -35.1065 ZZXY= 59.6208 N-N= 1.699734346130D+03 E-N=-7.028734113020D+03 KE= 1.005011319904D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.19463 29.12167 2 O -10.28145 15.96720 3 O -4.32516 2.68601 4 O -4.32478 2.68732 5 O -4.31729 2.68704 6 O -4.30783 2.68689 7 O -4.29882 2.68782 8 O -4.29837 2.68782 9 O -4.28634 2.68738 10 O -2.83537 5.07881 11 O -2.83474 5.08769 12 O -2.83063 5.07932 13 O -2.83036 5.08273 14 O -2.83013 5.08709 15 O -2.82952 5.09108 16 O -2.82506 5.08514 17 O -2.82477 5.08472 18 O -2.82365 5.08678 19 O -2.81629 5.08636 20 O -2.81549 5.08306 21 O -2.81406 5.08822 22 O -2.80809 5.08725 23 O -2.80764 5.08723 24 O -2.80569 5.08971 25 O -2.80521 5.08971 26 O -2.80425 5.09020 27 O -2.80380 5.09027 28 O -2.79591 5.08543 29 O -2.79309 5.08897 30 O -2.79227 5.08990 31 O -1.09531 2.80680 32 O -0.55406 2.23988 33 O -0.44155 2.33070 34 O -0.43780 2.08684 35 O -0.41302 2.07308 36 O -0.36620 3.78130 37 O -0.34018 7.59855 38 O -0.33888 7.37915 39 O -0.32857 7.73795 40 O -0.32190 8.20026 41 O -0.32043 8.24100 42 O -0.32021 8.40585 43 O -0.31478 8.23718 44 O -0.31385 8.60975 45 O -0.31112 8.66282 46 O -0.30426 8.56444 47 O -0.30340 8.66890 48 O -0.30034 8.92872 49 O -0.29990 9.04910 50 O -0.29786 9.11309 51 O -0.29639 9.16302 52 O -0.28813 8.98368 53 O -0.28579 9.37880 54 O -0.28310 9.26763 55 O -0.28200 8.52503 56 O -0.27964 9.23060 57 O -0.27656 9.32888 58 O -0.27610 8.61387 59 O -0.27543 9.30057 60 O -0.27519 9.26133 61 O -0.27451 9.39779 62 O -0.27134 9.03753 63 O -0.27062 9.50427 64 O -0.26563 9.54877 65 O -0.26537 9.28550 66 O -0.26403 9.32668 67 O -0.26362 9.37586 68 O -0.26344 9.18565 69 O -0.26182 9.47161 70 O -0.25866 9.46731 71 O -0.25234 8.17008 72 O -0.21891 2.76432 73 O -0.20608 2.31866 74 O -0.15183 1.94827 75 V -0.09524 1.29219 76 V -0.08980 1.04647 77 V -0.08393 0.95949 78 V -0.06114 1.53010 79 V -0.06023 0.81958 80 V -0.02931 0.78554 81 V -0.01698 0.50468 82 V -0.01287 0.58972 83 V -0.01210 0.67604 84 V 0.00905 0.99929 85 V 0.01372 0.46921 86 V 0.02037 0.48957 87 V 0.02916 0.44452 88 V 0.03065 0.38530 89 V 0.03569 0.44459 90 V 0.03946 0.34684 91 V 0.04208 0.33428 92 V 0.04337 0.35814 93 V 0.04599 0.34062 94 V 0.05503 0.28744 95 V 0.05637 0.35527 96 V 0.05686 0.43545 97 V 0.06559 0.46778 98 V 0.07054 0.39464 99 V 0.07182 0.49294 100 V 0.07728 0.34399 101 V 0.08090 0.28342 102 V 0.08369 0.40223 103 V 0.08717 0.28533 104 V 0.09997 0.41967 105 V 0.10304 0.35549 106 V 0.10649 0.26792 107 V 0.11039 0.67986 108 V 0.12852 1.02486 109 V 0.13824 0.91324 110 V 0.14944 0.90925 111 V 0.18853 1.11823 112 V 0.21695 1.15089 113 V 0.22318 1.25570 114 V 0.22501 1.27855 115 V 0.23005 1.54373 116 V 0.23849 1.20506 117 V 0.26085 1.24692 118 V 0.26329 1.31067 119 V 0.27546 1.35421 120 V 0.29452 1.27655 121 V 0.29806 1.37248 122 V 0.30650 1.54815 123 V 0.41649 1.60365 124 V 0.41913 1.61715 125 V 0.53112 3.14263 126 V 0.62625 4.14133 127 V 0.63999 4.50996 128 V 0.65271 3.46015 129 V 0.66161 3.80544 130 V 0.66271 3.53571 131 V 0.69819 3.83603 132 V 0.70882 4.08310 133 V 0.71247 3.86666 134 V 0.74965 4.39453 135 V 0.75936 3.75563 136 V 0.78310 4.33368 137 V 0.80648 4.33874 138 V 0.81484 3.81009 139 V 0.83302 4.43107 140 V 0.85559 3.99184 141 V 0.86111 4.09172 142 V 0.86972 4.38241 143 V 0.87597 3.48189 144 V 0.87818 4.35119 145 V 0.89765 3.94315 146 V 0.94889 4.06152 147 V 0.96788 3.77742 148 V 0.98828 4.54746 149 V 0.99418 4.51835 150 V 1.04099 4.36530 151 V 1.05018 4.53709 152 V 1.07006 4.36920 153 V 1.10470 4.36343 154 V 1.17613 4.29099 155 V 1.17741 4.33822 156 V 1.18641 4.59918 157 V 1.21573 4.52645 158 V 1.25560 4.68659 159 V 1.25992 4.48328 160 V 1.28059 4.66949 161 V 1.29087 4.66479 162 V 1.29735 4.65751 163 V 1.31900 4.69261 164 V 1.32552 4.73978 165 V 1.60805 2.52154 166 V 1.75847 3.98815 167 V 1.94097 2.04774 168 V 1.97184 1.93608 169 V 2.13547 1.37363 170 V 2.74025 1.56508 171 V 3.33265 1.55383 172 V 6.48733 1.92176 Orbital energies and kinetic energies (beta): 1 2 1 O -19.18642 29.12843 2 O -10.27720 15.97105 3 O -4.32474 2.68560 4 O -4.32451 2.68782 5 O -4.31708 2.68703 6 O -4.30739 2.68685 7 O -4.29875 2.68784 8 O -4.29829 2.68785 9 O -4.28599 2.68736 10 O -2.83456 5.07686 11 O -2.83402 5.08957 12 O -2.83105 5.08058 13 O -2.83057 5.09119 14 O -2.82985 5.07955 15 O -2.82930 5.09028 16 O -2.82484 5.08602 17 O -2.82464 5.08404 18 O -2.82333 5.08682 19 O -2.81623 5.08624 20 O -2.81484 5.08271 21 O -2.81336 5.08818 22 O -2.80810 5.08750 23 O -2.80767 5.08753 24 O -2.80575 5.08990 25 O -2.80527 5.08991 26 O -2.80413 5.09029 27 O -2.80366 5.09037 28 O -2.79585 5.08551 29 O -2.79258 5.08884 30 O -2.79170 5.08986 31 O -1.07940 2.77652 32 O -0.53592 2.25656 33 O -0.43286 2.36427 34 O -0.40530 2.08116 35 O -0.39781 2.25664 36 O -0.36537 3.85098 37 O -0.33958 7.60788 38 O -0.33780 7.45718 39 O -0.32785 7.72014 40 O -0.32070 8.27488 41 O -0.32003 8.18857 42 O -0.31851 8.46538 43 O -0.31424 8.25420 44 O -0.31305 8.62164 45 O -0.30893 8.65909 46 O -0.30338 8.65803 47 O -0.30299 8.68721 48 O -0.29958 8.99133 49 O -0.29946 9.01419 50 O -0.29585 9.17874 51 O -0.29529 9.03444 52 O -0.28784 8.98690 53 O -0.28453 9.36428 54 O -0.28170 9.17629 55 O -0.28139 8.72946 56 O -0.27913 9.22537 57 O -0.27616 9.33887 58 O -0.27566 8.67241 59 O -0.27482 9.19941 60 O -0.27426 9.37661 61 O -0.27401 9.36480 62 O -0.27093 9.07717 63 O -0.27008 9.53361 64 O -0.26502 9.33395 65 O -0.26469 9.56973 66 O -0.26387 9.38621 67 O -0.26300 9.17243 68 O -0.26232 9.44419 69 O -0.26077 9.45186 70 O -0.25834 9.50688 71 O -0.25072 7.86305 72 O -0.21449 2.51737 73 O -0.20484 2.29999 74 V -0.09380 1.22487 75 V -0.08840 1.33093 76 V -0.08653 1.02231 77 V -0.08294 0.98364 78 V -0.05711 1.46581 79 V -0.05107 0.73533 80 V -0.01926 0.69815 81 V -0.01671 0.50723 82 V -0.00846 0.57858 83 V -0.00516 0.96202 84 V 0.01167 0.98130 85 V 0.01529 0.46474 86 V 0.02097 0.49089 87 V 0.02972 0.47560 88 V 0.03104 0.36910 89 V 0.03606 0.44264 90 V 0.03955 0.34612 91 V 0.04353 0.34761 92 V 0.04462 0.35379 93 V 0.04843 0.30888 94 V 0.05536 0.28441 95 V 0.05666 0.35091 96 V 0.05906 0.49516 97 V 0.06659 0.47939 98 V 0.07062 0.42011 99 V 0.07371 0.53569 100 V 0.07855 0.31696 101 V 0.08119 0.28264 102 V 0.08488 0.43526 103 V 0.08838 0.28646 104 V 0.10088 0.44448 105 V 0.10327 0.35859 106 V 0.10682 0.27096 107 V 0.11114 0.68357 108 V 0.13022 1.01162 109 V 0.14531 0.96697 110 V 0.15210 0.91540 111 V 0.19294 1.14187 112 V 0.21930 1.14874 113 V 0.22420 1.24546 114 V 0.22636 1.27397 115 V 0.23183 1.53854 116 V 0.24209 1.19273 117 V 0.26256 1.26229 118 V 0.26491 1.28475 119 V 0.27736 1.35033 120 V 0.29660 1.28016 121 V 0.30067 1.35445 122 V 0.30852 1.55963 123 V 0.42140 1.61905 124 V 0.43056 1.66769 125 V 0.53780 3.12992 126 V 0.62702 4.13648 127 V 0.64173 4.51888 128 V 0.66025 3.66607 129 V 0.66378 3.87759 130 V 0.66578 3.49155 131 V 0.69940 3.84264 132 V 0.71151 4.09862 133 V 0.72059 3.83033 134 V 0.75266 4.38769 135 V 0.76179 3.73545 136 V 0.78717 4.27349 137 V 0.80863 4.33194 138 V 0.81650 3.82922 139 V 0.83613 4.41632 140 V 0.85824 3.95101 141 V 0.86226 4.16279 142 V 0.87216 4.38981 143 V 0.87990 4.32860 144 V 0.88190 3.48819 145 V 0.89952 3.88894 146 V 0.95192 4.05363 147 V 0.96968 3.77818 148 V 0.98979 4.54023 149 V 0.99537 4.51402 150 V 1.04262 4.35427 151 V 1.05181 4.53411 152 V 1.07228 4.36023 153 V 1.10659 4.36112 154 V 1.17763 4.23353 155 V 1.17994 4.39214 156 V 1.18967 4.59821 157 V 1.21797 4.52574 158 V 1.25803 4.68081 159 V 1.26150 4.48032 160 V 1.28262 4.66608 161 V 1.29276 4.66131 162 V 1.29852 4.65559 163 V 1.32141 4.68962 164 V 1.32732 4.73649 165 V 1.60920 2.52170 166 V 1.76699 3.99626 167 V 1.94149 2.04923 168 V 1.97401 1.93657 169 V 2.13632 1.37574 170 V 2.74138 1.57041 171 V 3.33703 1.55748 172 V 6.48857 1.92230 Total kinetic energy from orbitals= 1.005011319904D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00000 0.00242 0.00086 0.00081 2 Cu(63) 0.00000 0.00003 0.00001 0.00001 3 Cu(63) 0.00000 0.00305 0.00109 0.00102 4 Cu(63) 0.00002 0.02298 0.00820 0.00767 5 Cu(63) 0.00000 -0.00058 -0.00021 -0.00019 6 Cu(63) 0.00002 0.02335 0.00833 0.00779 7 Cu(63) 0.00000 -0.00009 -0.00003 -0.00003 8 C(13) 0.01994 22.41904 7.99967 7.47819 9 O(17) 0.07251 -43.95347 -15.68369 -14.66130 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004623 -0.014349 0.009726 2 Atom 0.004150 0.002587 -0.006737 3 Atom 0.017626 -0.018208 0.000581 4 Atom -0.049613 0.093599 -0.043986 5 Atom -0.005093 -0.014780 0.019873 6 Atom -0.066181 0.020125 0.046056 7 Atom -0.030145 0.025071 0.005074 8 Atom -0.034232 -0.124969 0.159201 9 Atom -0.059781 -0.452452 0.512233 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.005513 -0.008585 0.006675 2 Atom -0.018408 0.013597 0.012936 3 Atom 0.008500 -0.005195 0.003682 4 Atom 0.102196 -0.037701 -0.075433 5 Atom 0.032788 0.003087 -0.010318 6 Atom 0.040034 -0.028547 -0.117568 7 Atom 0.012327 0.025837 -0.010412 8 Atom 0.109729 0.256578 0.141426 9 Atom 0.309736 0.782695 0.475435 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0187 -2.642 -0.943 -0.881 -0.3254 0.8938 -0.3086 1 Cu(63) Bbb 0.0024 0.336 0.120 0.112 0.7565 0.4419 0.4821 Bcc 0.0163 2.306 0.823 0.769 -0.5673 0.0766 0.8200 Baa -0.0301 -4.262 -1.521 -1.422 -0.5471 -0.5557 0.6260 2 Cu(63) Bbb 0.0083 1.171 0.418 0.391 0.3969 0.4862 0.7785 Bcc 0.0218 3.091 1.103 1.031 0.7370 -0.6744 0.0454 Baa -0.0212 -2.998 -1.070 -1.000 -0.2365 0.9471 -0.2168 3 Cu(63) Bbb 0.0007 0.098 0.035 0.033 0.1624 0.2585 0.9523 Bcc 0.0205 2.899 1.035 0.967 0.9580 0.1900 -0.2150 Baa -0.1029 -14.562 -5.196 -4.858 0.8790 -0.4746 -0.0453 4 Cu(63) Bbb -0.0759 -10.739 -3.832 -3.582 0.2057 0.2918 0.9341 Bcc 0.1787 25.301 9.028 8.440 0.4302 0.8304 -0.3541 Baa -0.0446 -6.313 -2.252 -2.106 -0.6384 0.7547 0.1514 5 Cu(63) Bbb 0.0178 2.526 0.901 0.843 0.5575 0.3178 0.7670 Bcc 0.0267 3.786 1.351 1.263 -0.5307 -0.5740 0.6236 Baa -0.0922 -13.053 -4.658 -4.354 -0.5421 0.6921 0.4766 6 Cu(63) Bbb -0.0693 -9.812 -3.501 -3.273 0.8146 0.2933 0.5005 Bcc 0.1615 22.866 8.159 7.627 -0.2066 -0.6595 0.7227 Baa -0.0472 -6.689 -2.387 -2.231 0.8584 -0.2135 -0.4664 7 Cu(63) Bbb 0.0177 2.505 0.894 0.836 0.5115 0.2880 0.8096 Bcc 0.0296 4.184 1.493 1.396 0.0385 0.9335 -0.3564 Baa -0.2147 -28.814 -10.282 -9.611 0.8365 -0.2926 -0.4633 8 C(13) Bbb -0.1831 -24.568 -8.767 -8.195 0.0769 0.8998 -0.4294 Bcc 0.3978 53.383 19.048 17.806 0.5426 0.3236 0.7752 Baa -0.6490 46.959 16.756 15.664 0.1522 0.8745 -0.4606 9 O(17) Bbb -0.5997 43.391 15.483 14.474 0.8271 -0.3678 -0.4250 Bcc 1.2486 -90.350 -32.239 -30.138 0.5410 0.3163 0.7793 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Apr 13 00:07:43 2008, MaxMem= 1258291200 cpu: 3.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l9999.exe) 1\1\GINC-CO-COMPUTE2\FOpt\UB3LYP\LANL2DZ\C1Cu7O1(2)\ZNAMESKI\13-Apr-20 08\0\\#P B3LYP/LANL2DZ Opt nosymm Pop=Full Freq(Raman) Geom=AllCheck\\ Cu7CO04.gjf\\0,2\Cu,0.9028213462,1.225335154,1.7107139584\Cu,0.9299220 972,0.2934026946,-0.6916673996\Cu,-1.3964767151,-0.1909266123,-1.68405 5789\Cu,1.2580969842,-1.1778556006,1.3492635117\Cu,2.4312628185,-1.564 1667843,-0.9402010316\Cu,-0.1202682269,-2.016547658,-0.6392596929\Cu,- 1.0699298368,0.1074559829,0.7421979515\C,0.2786820919,-2.9300194266,1. 1285773661\O,0.1430447108,-4.0121788396,1.6573189454\\Version=IA64L-G0 3RevE.01\HF=-1486.5282312\S2=0.755073\S2-1=0.\S2A=0.750019\RMSD=6.918e -09\RMSF=5.183e-05\Thermal=0.\Dipole=0.0480829,1.474465,-0.6452929\PG= C01 [X(C1Cu7O1)]\\@ WHEN YOU'VE SEEN ONE NUCLEAR WAR YOU'VE SEEN THEM ALL. Leave Link 9999 at Sun Apr 13 00:07:44 2008, MaxMem= 1258291200 cpu: 0.1 Job cpu time: 0 days 0 hours 13 minutes 33.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Sun Apr 13 00:07:44 2008. (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe) Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #P Geom=AllCheck Guess=Read SCRF=Check GenChk UB3LYP/LANL2DZ Freq ----------------------------------------------------------------- 1/10=4,29=7,30=1,38=1121,40=1,46=1/1,3,6; 2/15=1,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=2,69=2/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=3,28=1/1; 7/10=1,25=1,30=1/1,2,3,16; 1/38=1120,46=1/6(3); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; 3/5=6,6=3,11=2,14=-3,16=1,25=1,30=1,70=5,71=2,74=-5/1,2,3; 4/5=5,7=2,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=101,13=10,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,30=1/16; 1/38=1120,46=1/6(-8); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; Leave Link 1 at Sun Apr 13 00:07:44 2008, MaxMem= 1258291200 cpu: 0.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ----------- Cu7CO04.gjf ----------- Redundant internal coordinates taken from checkpoint file: Cu7CO04.chk Charge = 0 Multiplicity = 2 Cu,0,0.9028213462,1.225335154,1.7107139584 Cu,0,0.9299220972,0.2934026946,-0.6916673996 Cu,0,-1.3964767151,-0.1909266123,-1.684055789 Cu,0,1.2580969842,-1.1778556006,1.3492635117 Cu,0,2.4312628185,-1.5641667843,-0.9402010316 Cu,0,-0.1202682269,-2.016547658,-0.6392596929 Cu,0,-1.0699298368,0.1074559829,0.7421979515 C,0,0.2786820919,-2.9300194266,1.1285773661 O,0,0.1430447108,-4.0121788396,1.6573189454 Recover connectivity data from disk. 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 IAtWgt= 63 63 63 63 63 63 63 12 16 AtmWgt= 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 0 0 AtZEff= -17.6900000 -17.6900000 -17.6900000 -17.6900000 -17.6900000 -17.6900000 -17.6900000 -3.6000000 -5.6000000 NQMom= -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 0.0000000 0.0000000 Leave Link 101 at Sun Apr 13 00:07:44 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.5769 calculate D2E/DX2 analytically ! ! R2 R(1,4) 2.4561 calculate D2E/DX2 analytically ! ! R3 R(2,3) 2.5752 calculate D2E/DX2 analytically ! ! R4 R(2,5) 2.4013 calculate D2E/DX2 analytically ! ! R5 R(3,6) 2.4603 calculate D2E/DX2 analytically ! ! R6 R(4,5) 2.6014 calculate D2E/DX2 analytically ! ! R7 R(4,7) 2.7277 calculate D2E/DX2 analytically ! ! R8 R(4,8) 2.0194 calculate D2E/DX2 analytically ! ! R9 R(5,6) 2.6087 calculate D2E/DX2 analytically ! ! R10 R(5,8) 3.2831 calculate D2E/DX2 analytically ! ! R11 R(6,7) 2.7059 calculate D2E/DX2 analytically ! ! R12 R(6,8) 2.0295 calculate D2E/DX2 analytically ! ! R13 R(7,8) 3.3458 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.212 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 60.4899 calculate D2E/DX2 analytically ! ! A2 A(1,2,3) 114.6943 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 112.5081 calculate D2E/DX2 analytically ! ! A4 A(3,2,5) 112.2991 calculate D2E/DX2 analytically ! ! A5 A(2,3,6) 60.4821 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 109.8807 calculate D2E/DX2 analytically ! ! A7 A(1,4,7) 56.5112 calculate D2E/DX2 analytically ! ! A8 A(1,4,8) 142.6468 calculate D2E/DX2 analytically ! ! A9 A(5,4,7) 105.011 calculate D2E/DX2 analytically ! ! A10 A(2,5,4) 60.796 calculate D2E/DX2 analytically ! ! A11 A(2,5,6) 60.7055 calculate D2E/DX2 analytically ! ! A12 A(2,5,8) 81.1807 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 58.878 calculate D2E/DX2 analytically ! ! A14 A(3,6,5) 109.2492 calculate D2E/DX2 analytically ! ! A15 A(3,6,7) 56.7901 calculate D2E/DX2 analytically ! ! A16 A(3,6,8) 143.6933 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 105.429 calculate D2E/DX2 analytically ! ! A18 A(4,7,6) 56.2342 calculate D2E/DX2 analytically ! ! A19 A(4,8,6) 78.463 calculate D2E/DX2 analytically ! ! A20 A(4,8,9) 141.3785 calculate D2E/DX2 analytically ! ! A21 A(5,8,7) 79.2703 calculate D2E/DX2 analytically ! ! A22 A(5,8,9) 136.0297 calculate D2E/DX2 analytically ! ! A23 A(6,8,9) 139.4525 calculate D2E/DX2 analytically ! ! A24 A(7,8,9) 144.6704 calculate D2E/DX2 analytically ! ! A25 L(1,4,8,2,-1) 172.7536 calculate D2E/DX2 analytically ! ! A26 L(2,5,8,1,-1) 103.6781 calculate D2E/DX2 analytically ! ! A27 L(3,6,8,2,-1) 172.2607 calculate D2E/DX2 analytically ! ! A28 L(1,4,8,2,-2) 220.3848 calculate D2E/DX2 analytically ! ! A29 L(2,5,8,1,-2) 105.769 calculate D2E/DX2 analytically ! ! A30 L(3,6,8,2,-2) 140.9517 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 96.9536 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,5) -33.0333 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) 29.6258 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,7) -65.5951 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) -87.9372 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,6) -20.0473 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,9) 173.5444 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,6) -96.0806 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,6) 34.0089 calculate D2E/DX2 analytically ! ! D10 D(1,2,5,4) 30.8724 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) 99.4435 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,8) 65.043 calculate D2E/DX2 analytically ! ! D13 D(3,2,5,4) -100.3298 calculate D2E/DX2 analytically ! ! D14 D(3,2,5,6) -31.7587 calculate D2E/DX2 analytically ! ! D15 D(3,2,5,8) -66.1593 calculate D2E/DX2 analytically ! ! D16 D(1,2,8,7) 58.3838 calculate D2E/DX2 analytically ! ! D17 D(1,2,8,9) -132.9784 calculate D2E/DX2 analytically ! ! D18 D(3,2,8,7) -58.0361 calculate D2E/DX2 analytically ! ! D19 D(3,2,8,9) 110.6017 calculate D2E/DX2 analytically ! ! D20 D(2,3,6,5) -30.3019 calculate D2E/DX2 analytically ! ! D21 D(2,3,6,7) 65.9104 calculate D2E/DX2 analytically ! ! D22 D(2,3,6,8) 86.487 calculate D2E/DX2 analytically ! ! D23 D(2,3,8,4) 19.3665 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,9) -172.0375 calculate D2E/DX2 analytically ! ! D25 D(1,4,5,2) -31.9309 calculate D2E/DX2 analytically ! ! D26 D(1,4,5,6) -103.4305 calculate D2E/DX2 analytically ! ! D27 D(7,4,5,2) 27.3718 calculate D2E/DX2 analytically ! ! D28 D(7,4,5,6) -44.1278 calculate D2E/DX2 analytically ! ! D29 D(1,4,7,6) 147.8965 calculate D2E/DX2 analytically ! ! D30 D(5,4,7,6) 43.7297 calculate D2E/DX2 analytically ! ! D31 D(1,4,8,6) 72.2056 calculate D2E/DX2 analytically ! ! D32 D(1,4,8,9) -117.0439 calculate D2E/DX2 analytically ! ! D33 D(2,5,6,3) 32.6767 calculate D2E/DX2 analytically ! ! D34 D(2,5,6,7) -26.9617 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,3) 104.3285 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,7) 44.69 calculate D2E/DX2 analytically ! ! D37 D(2,5,8,7) 0.3769 calculate D2E/DX2 analytically ! ! D38 D(2,5,8,9) 178.6801 calculate D2E/DX2 analytically ! ! D39 D(3,6,7,4) -146.8688 calculate D2E/DX2 analytically ! ! D40 D(5,6,7,4) -43.6838 calculate D2E/DX2 analytically ! ! D41 D(3,6,8,4) -71.439 calculate D2E/DX2 analytically ! ! D42 D(3,6,8,9) 117.4389 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Apr 13 00:07:45 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Leave Link 106 at Sun Apr 13 00:07:45 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.902821 1.225335 1.710714 2 29 0 0.929922 0.293403 -0.691667 3 29 0 -1.396477 -0.190927 -1.684056 4 29 0 1.258097 -1.177856 1.349264 5 29 0 2.431263 -1.564167 -0.940201 6 29 0 -0.120268 -2.016548 -0.639260 7 29 0 -1.069930 0.107456 0.742198 8 6 0 0.278682 -2.930019 1.128577 9 8 0 0.143045 -4.012179 1.657319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 2.576950 0.000000 3 Cu 4.337860 2.575178 0.000000 4 Cu 2.456052 2.537262 4.149918 0.000000 5 Cu 4.140629 2.401324 4.134090 2.601385 0.000000 6 Cu 4.132662 2.538014 2.460325 2.560765 2.608740 7 Cu 2.465649 2.467783 2.466247 2.727685 4.228846 8 C 4.242099 3.758704 4.268453 2.019414 3.283139 9 O 5.292605 4.967388 5.304421 3.061311 4.239790 6 7 8 9 6 Cu 0.000000 7 Cu 2.705859 0.000000 8 C 2.029493 3.345788 0.000000 9 O 3.053875 4.390916 1.212037 0.000000 Symmetry turned off by external request. Stoichiometry CCu7O(2) Framework group C1[X(CCu7O)] Deg. of freedom 21 Full point group C1 Rotational constants (GHZ): 0.3920185 0.3780989 0.3073958 Leave Link 202 at Sun Apr 13 00:07:45 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. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1699.7343461298 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= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Apr 13 00:07:45 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= 2211 NPrTT= 12428 LenC2= 2200 LenP2D= 9508. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 555 NPtTot= 95048 NUsed= 98970 NTot= 99002 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:07:48 2008, MaxMem= 1258291200 cpu: 7.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Apr 13 00:07:48 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the checkpoint file: Cu7CO04.chk Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7551 Leave Link 401 at Sun Apr 13 00:07:48 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 98969 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306792928. IEnd= 239134 IEndB= 239134 NGot=1258291200 MDV= 955639203 LenX= 955639203 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= -1486.52823122882 DIIS: error= 5.07D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.52823122882 IErMin= 1 ErrMin= 5.07D-09 ErrMax= 5.07D-09 EMaxC= 1.00D-01 BMatC= 3.84D-14 BMatP= 3.84D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=3.13D-09 MaxDP=9.20D-08 OVMax= 3.03D-07 SCF Done: E(UB+HF-LYP) = -1486.52823123 A.U. after 1 cycles Convg = 0.3135D-08 -V/T = 2.4791 S**2 = 0.7551 KE= 1.005011328150D+03 PE=-7.028734121266D+03 EE= 2.837460215757D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, after 0.7500 Leave Link 502 at Sun Apr 13 00:08:02 2008, MaxMem= 1258291200 cpu: 39.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 172 NBasis= 172 NAE= 74 NBE= 73 NFC= 0 NFV= 0 NROrb= 172 NOA= 74 NOB= 73 NVA= 98 NVB= 99 **** Warning!!: The smallest alpha delta epsilon is 0.56591502D-01 Leave Link 801 at Sun Apr 13 00:08:03 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2200 LenP2D= 9508. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 1101 at Sun Apr 13 00:08:08 2008, MaxMem= 1258291200 cpu: 18.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Apr 13 00:08:08 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 9. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1258291126. G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sun Apr 13 00:09:20 2008, MaxMem= 1258291200 cpu: 284.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: UHF wavefunction. DoAtom=TTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F. MDV= 1258291117 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 303287412. 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. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 27 vectors were produced by pass 5. 27 vectors were produced by pass 6. 27 vectors were produced by pass 7. 9 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 3.23D-15 Conv= 1.00D-12. Inverted reduced A of dimension 231 with in-core refinement. FullF1: Do perturbations 1 to 30. Isotropic polarizability for W= 0.000000 249.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Apr 13 00:13:30 2008, MaxMem= 1258291200 cpu: 859.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19463 -10.28145 -4.32516 -4.32478 -4.31729 Alpha occ. eigenvalues -- -4.30783 -4.29882 -4.29837 -4.28634 -2.83537 Alpha occ. eigenvalues -- -2.83474 -2.83063 -2.83036 -2.83013 -2.82952 Alpha occ. eigenvalues -- -2.82506 -2.82477 -2.82365 -2.81629 -2.81549 Alpha occ. eigenvalues -- -2.81406 -2.80809 -2.80764 -2.80569 -2.80521 Alpha occ. eigenvalues -- -2.80425 -2.80380 -2.79591 -2.79309 -2.79227 Alpha occ. eigenvalues -- -1.09531 -0.55406 -0.44155 -0.43780 -0.41302 Alpha occ. eigenvalues -- -0.36620 -0.34018 -0.33888 -0.32857 -0.32190 Alpha occ. eigenvalues -- -0.32043 -0.32021 -0.31478 -0.31385 -0.31112 Alpha occ. eigenvalues -- -0.30426 -0.30340 -0.30034 -0.29990 -0.29786 Alpha occ. eigenvalues -- -0.29639 -0.28813 -0.28579 -0.28310 -0.28200 Alpha occ. eigenvalues -- -0.27964 -0.27656 -0.27610 -0.27543 -0.27519 Alpha occ. eigenvalues -- -0.27451 -0.27134 -0.27062 -0.26563 -0.26537 Alpha occ. eigenvalues -- -0.26403 -0.26362 -0.26344 -0.26182 -0.25866 Alpha occ. eigenvalues -- -0.25234 -0.21891 -0.20608 -0.15183 Alpha virt. eigenvalues -- -0.09524 -0.08980 -0.08393 -0.06114 -0.06023 Alpha virt. eigenvalues -- -0.02931 -0.01698 -0.01287 -0.01210 0.00905 Alpha virt. eigenvalues -- 0.01372 0.02037 0.02916 0.03065 0.03569 Alpha virt. eigenvalues -- 0.03946 0.04208 0.04337 0.04599 0.05503 Alpha virt. eigenvalues -- 0.05637 0.05686 0.06559 0.07054 0.07182 Alpha virt. eigenvalues -- 0.07728 0.08090 0.08369 0.08717 0.09997 Alpha virt. eigenvalues -- 0.10304 0.10649 0.11039 0.12852 0.13824 Alpha virt. eigenvalues -- 0.14944 0.18853 0.21695 0.22318 0.22501 Alpha virt. 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0 0.00000 0.00000 0.00001 -0.00025 0.00001 102 7D+1 0.00000 0.00001 0.00000 -0.00034 0.00003 103 7D-1 0.00000 0.00000 0.00000 0.00010 0.00012 104 7D+2 0.00000 0.00000 -0.00001 0.00013 0.00003 105 7D-2 0.00000 0.00000 0.00000 -0.00045 -0.00007 106 8D 0 0.00000 0.00003 -0.00004 0.00003 0.00002 107 8D+1 0.00001 -0.00006 0.00000 -0.00029 -0.00038 108 8D-1 0.00003 0.00003 -0.00003 0.00004 -0.00094 109 8D+2 0.00002 -0.00002 0.00005 0.00028 -0.00009 110 8D-2 -0.00003 -0.00001 0.00000 0.00004 0.00061 111 6 Cu 1S -0.00201 0.00030 -0.00454 -0.00138 0.00185 112 2S -0.00050 0.00033 -0.00095 -0.00029 0.00260 113 3S -0.00300 0.00019 -0.00075 -0.00229 0.00348 114 4PX 0.00003 0.00001 0.00007 -0.00009 -0.13580 115 4PY -0.00006 0.00002 -0.00009 -0.00003 0.20395 116 4PZ 0.00001 0.00000 0.00005 0.00003 -0.30885 117 5PX 0.00088 0.00010 0.00012 -0.00073 -0.00360 118 5PY -0.00197 -0.00004 0.00041 -0.00114 0.00303 119 5PZ -0.00027 0.00015 -0.00059 0.00110 -0.00316 120 6PX -0.00089 0.00039 0.00064 0.00041 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-0.01075 51 5PX 0.00437 -0.03056 -0.03856 -0.03828 -0.00731 52 5PY -0.00321 0.00765 0.00476 0.00277 -0.01948 53 5PZ 0.01465 -0.01742 -0.05183 -0.03106 0.02793 54 6PX -0.00844 0.01813 0.03097 -0.00762 0.02803 55 6PY 0.02270 -0.02012 -0.00743 0.00832 0.00273 56 6PZ 0.00637 0.01114 0.04092 -0.01133 -0.00540 57 7D 0 0.05237 -0.05649 -0.05518 0.03310 0.13676 58 7D+1 0.10806 -0.09219 -0.18245 -0.04577 -0.00011 59 7D-1 -0.01907 0.02207 0.05804 -0.00936 -0.03901 60 7D+2 0.05343 -0.04056 -0.05891 -0.04801 -0.14451 61 7D-2 -0.00879 0.02947 0.06186 0.00346 0.01364 62 8D 0 0.01789 -0.02031 -0.02235 0.01188 0.04725 63 8D+1 0.03768 -0.03357 -0.06953 -0.01564 0.00052 64 8D-1 -0.00863 0.00840 0.02076 -0.00339 -0.01439 65 8D+2 0.01754 -0.01731 -0.02123 -0.01773 -0.05110 66 8D-2 -0.00379 0.01244 0.02167 -0.00007 0.00595 67 4 Cu 1S -0.00464 -0.00056 0.00026 0.00077 0.00008 68 2S 0.13854 0.05090 0.08744 -0.00957 0.01739 69 3S 0.05304 0.11813 0.17251 0.12321 -0.07158 70 4PX 0.00983 -0.00498 0.00639 0.01284 0.00222 71 4PY -0.03023 0.00792 -0.01904 0.00705 0.00209 72 4PZ 0.02670 0.02058 0.00570 -0.00018 -0.00237 73 5PX -0.02895 -0.02214 -0.03817 -0.02323 0.00005 74 5PY 0.00406 -0.00238 0.03218 0.01366 -0.01980 75 5PZ -0.04030 -0.04908 -0.06677 -0.02654 0.00660 76 6PX 0.01882 -0.01618 -0.02356 0.02268 -0.01611 77 6PY 0.03081 0.01671 -0.02578 0.00683 0.00022 78 6PZ 0.03775 0.01138 -0.01167 -0.00174 0.01404 79 7D 0 0.13267 0.38888 -0.11202 -0.02395 0.04087 80 7D+1 0.08627 -0.00351 0.01023 0.36198 -0.04453 81 7D-1 -0.14854 0.07239 -0.12376 0.07076 0.43308 82 7D+2 0.01991 0.07117 -0.16760 0.26443 0.01736 83 7D-2 -0.20286 0.08585 -0.17000 -0.01901 -0.20228 84 8D 0 0.04192 0.13017 -0.03693 -0.00588 0.01601 85 8D+1 0.03041 0.00108 0.00711 0.12083 -0.01528 86 8D-1 -0.04745 0.02537 -0.04205 0.02146 0.14535 87 8D+2 0.00408 0.02283 -0.05703 0.09141 0.00416 88 8D-2 -0.06367 0.02800 -0.05745 -0.00823 -0.06752 89 5 Cu 1S -0.00942 -0.00384 0.00002 -0.00055 0.00468 90 2S 0.08980 0.09953 -0.00235 -0.09730 0.04085 91 3S -0.06499 0.01026 -0.00152 -0.16680 0.16341 92 4PX 0.01797 0.02191 -0.00137 -0.01437 0.00496 93 4PY -0.01020 -0.00665 -0.00041 0.01027 0.00337 94 4PZ -0.00807 -0.01236 -0.00099 0.00580 -0.00417 95 5PX 0.00250 -0.04225 -0.01024 0.06519 -0.03284 96 5PY 0.00213 0.01791 -0.00727 -0.02107 0.00090 97 5PZ -0.00236 0.02084 -0.01711 -0.03580 0.02162 98 6PX 0.00438 0.05166 0.01735 -0.00090 -0.02259 99 6PY -0.04137 -0.01101 0.01161 -0.00339 0.01385 100 6PZ 0.01460 -0.03034 0.02767 0.00300 0.01211 101 7D 0 -0.02805 -0.03215 0.02016 0.04038 0.00475 102 7D+1 -0.04966 -0.13549 -0.00386 0.02144 -0.06073 103 7D-1 0.03150 0.05292 0.00074 -0.03682 -0.07582 104 7D+2 0.04134 0.11826 -0.01166 -0.00981 0.00388 105 7D-2 -0.06317 -0.08253 -0.00660 0.08773 0.05572 106 8D 0 -0.00979 -0.01316 0.00647 0.01390 0.00229 107 8D+1 -0.01645 -0.05058 0.00007 0.01021 -0.02236 108 8D-1 0.01002 0.02065 -0.00165 -0.01282 -0.02896 109 8D+2 0.01289 0.04414 -0.00233 -0.00561 0.00079 110 8D-2 -0.02144 -0.03313 -0.00277 0.03009 0.02203 111 6 Cu 1S -0.00476 -0.00048 -0.00028 0.00085 0.00022 112 2S 0.14070 0.04658 -0.08973 -0.00579 0.02282 113 3S 0.05439 0.11243 -0.17779 0.13071 -0.05947 114 4PX -0.00740 -0.02222 -0.00372 0.00291 0.00135 115 4PY -0.04092 -0.00147 0.02010 0.00047 0.00122 116 4PZ 0.00152 -0.00437 -0.00329 -0.01426 -0.00193 117 5PX 0.02011 0.03057 -0.02953 0.00940 0.00301 118 5PY 0.03457 0.02815 -0.07427 0.03606 -0.01138 119 5PZ 0.03085 0.02823 -0.02961 0.01876 0.00519 120 6PX -0.03392 -0.02282 -0.00744 0.00927 -0.02003 121 6PY -0.00149 0.01389 0.00502 -0.00004 0.00414 122 6PZ -0.04027 0.00192 -0.03675 -0.02450 0.00557 123 7D 0 -0.19986 -0.05730 0.16189 0.21390 -0.09166 124 7D+1 -0.00780 0.11932 0.00636 0.10394 0.16775 125 7D-1 0.15915 0.08518 0.06641 0.36526 0.09750 126 7D+2 -0.12192 0.23596 0.18734 -0.08894 0.30176 127 7D-2 0.08404 0.30220 0.11050 0.00463 -0.23826 128 8D 0 -0.06287 -0.01927 0.05430 0.07002 -0.03200 129 8D+1 0.00049 0.04221 -0.00057 0.03262 0.05773 130 8D-1 0.05013 0.02937 0.02088 0.12526 0.03169 131 8D+2 -0.04126 0.07838 0.06523 -0.02988 0.10209 132 8D-2 0.02692 0.10031 0.03645 0.00369 -0.07868 133 7 Cu 1S -0.01269 0.00050 0.00006 0.00478 0.00194 134 2S 0.19570 -0.10014 0.00113 -0.00485 0.08996 135 3S -0.02003 -0.21851 0.00581 0.11183 0.10697 136 4PX -0.03511 0.01439 -0.01337 -0.00177 -0.00730 137 4PY 0.00820 -0.00103 -0.00816 0.01073 -0.00160 138 4PZ 0.02052 -0.01010 -0.01930 -0.00349 0.00475 139 5PX 0.04433 -0.08385 0.00234 0.02191 0.04399 140 5PY -0.01289 0.04101 -0.00063 -0.01169 -0.00646 141 5PZ -0.02505 0.03993 0.00063 -0.00814 -0.02647 142 6PX -0.03046 -0.01026 -0.03515 -0.00774 0.01322 143 6PY -0.00131 0.01668 -0.02344 0.02573 -0.00960 144 6PZ 0.02234 -0.00222 -0.05210 -0.00577 -0.01301 145 7D 0 -0.00131 -0.04601 -0.25077 -0.12056 0.09073 146 7D+1 -0.09186 0.04137 0.14516 -0.03326 0.09890 147 7D-1 0.07431 -0.04234 -0.11099 0.05564 0.03751 148 7D+2 0.13012 -0.08788 0.18837 -0.01779 0.04594 149 7D-2 -0.04885 -0.03569 0.06885 -0.22086 0.13106 150 8D 0 0.00096 -0.01412 -0.08664 -0.04176 0.03123 151 8D+1 -0.03202 0.01630 0.04995 -0.01244 0.03439 152 8D-1 0.02808 -0.01708 -0.03809 0.02057 0.01315 153 8D+2 0.04815 -0.03267 0.06485 -0.00405 0.01594 154 8D-2 -0.01637 -0.00790 0.02371 -0.07745 0.04492 155 8 C 1S 0.02155 0.00431 -0.00005 0.00137 0.00490 156 2S -0.03001 -0.00223 -0.00001 -0.00130 -0.00913 157 3S -0.13530 -0.06890 0.00109 -0.03421 -0.03013 158 4PX -0.01162 -0.00142 -0.00251 0.00011 -0.00582 159 4PY -0.07238 -0.01553 -0.00172 -0.01181 -0.01821 160 4PZ 0.03752 0.00671 -0.00406 0.00350 0.00917 161 5PX -0.00596 -0.00970 0.00302 0.01510 0.01448 162 5PY -0.06311 0.01014 0.00133 0.03072 0.00896 163 5PZ 0.03142 0.00256 0.00409 -0.02397 -0.01712 164 9 O 1S 0.00280 0.00009 0.00000 -0.00066 -0.00043 165 2S -0.00160 -0.00156 0.00009 -0.00068 0.00072 166 3S -0.03043 0.01221 -0.00039 0.02371 0.01086 167 4PX 0.00438 -0.00616 -0.04826 0.05533 -0.06862 168 4PY 0.05366 0.02255 -0.02889 0.01036 0.05647 169 4PZ -0.02167 -0.00526 -0.07152 -0.03598 0.03843 170 5PX 0.00163 0.00057 -0.02215 0.02154 -0.03784 171 5PY 0.02240 0.01005 -0.01331 0.00124 0.02349 172 5PZ -0.00951 -0.00437 -0.03245 -0.01191 0.02382 41 42 43 44 45 O O O O O EIGENVALUES -- -0.32043 -0.32021 -0.31478 -0.31385 -0.31112 1 1 Cu 1S 0.00198 0.00334 0.00021 -0.00197 -0.00078 2 2S 0.00294 0.02348 -0.02644 0.00841 -0.03565 3 3S 0.05958 0.16478 -0.07454 -0.03207 -0.08206 4 4PX -0.00372 0.00404 -0.00892 -0.00288 0.00421 5 4PY 0.00759 0.00011 -0.00029 0.00881 -0.00564 6 4PZ -0.00635 0.00381 -0.00055 -0.00662 -0.00148 7 5PX -0.01434 -0.00650 0.02526 0.00892 -0.00407 8 5PY -0.01795 -0.02696 0.00602 -0.01865 0.01678 9 5PZ 0.00317 -0.03873 0.02134 0.01593 0.01154 10 6PX -0.01220 -0.01817 -0.01756 -0.00131 0.02042 11 6PY 0.00542 -0.02243 0.02751 0.01032 0.00971 12 6PZ -0.02100 0.02120 0.00214 0.00020 0.01022 13 7D 0 -0.15598 0.06278 0.06475 -0.17389 0.06365 14 7D+1 -0.13021 0.06757 0.00075 -0.09850 0.03630 15 7D-1 0.01572 -0.03909 0.02542 -0.08100 0.00165 16 7D+2 -0.13066 -0.00763 -0.11821 -0.21382 0.08934 17 7D-2 -0.01266 0.08568 -0.15151 0.04117 0.18984 18 8D 0 -0.05314 0.02331 0.02297 -0.05978 0.02070 19 8D+1 -0.04628 0.02430 0.00135 -0.03544 0.01242 20 8D-1 0.00615 -0.01420 0.00846 -0.02800 0.00076 21 8D+2 -0.04423 -0.00435 -0.03962 -0.07392 0.02722 22 8D-2 -0.00230 0.03011 -0.05146 0.01718 0.06567 23 2 Cu 1S -0.00124 0.00013 0.00409 -0.00028 0.00012 24 2S -0.08215 -0.00533 0.01447 0.00008 0.00022 25 3S -0.02618 0.01484 0.23503 -0.01714 0.00544 26 4PX -0.00729 0.00412 0.00710 0.00300 0.00097 27 4PY 0.00166 0.00406 -0.00162 0.00227 0.00045 28 4PZ 0.00268 0.00775 -0.00370 0.00529 0.00110 29 5PX 0.03560 -0.02485 -0.04403 -0.01709 -0.00051 30 5PY -0.01029 -0.02227 -0.01614 -0.01033 -0.00052 31 5PZ -0.01208 -0.04082 0.03381 -0.03071 0.00135 32 6PX -0.00271 0.01848 0.03541 0.02339 0.00966 33 6PY -0.01710 0.00894 -0.04692 0.02064 0.00260 34 6PZ 0.00204 0.03060 -0.00125 0.03995 0.01161 35 7D 0 0.14214 -0.03615 0.04672 -0.18844 0.04309 36 7D+1 0.25781 -0.16384 -0.12920 0.11543 0.04801 37 7D-1 -0.21626 0.35527 -0.01876 -0.08458 -0.07918 38 7D+2 -0.17064 -0.32764 0.15249 0.13400 0.05834 39 7D-2 0.29103 0.23690 0.10813 0.03541 -0.03772 40 8D 0 0.04793 -0.01138 0.01574 -0.06344 0.01382 41 8D+1 0.08541 -0.05525 -0.04329 0.03860 0.01544 42 8D-1 -0.07275 0.11940 -0.00682 -0.02800 -0.02529 43 8D+2 -0.05625 -0.11003 0.05073 0.04479 0.01872 44 8D-2 0.09834 0.07943 0.03679 0.01212 -0.01182 45 3 Cu 1S 0.00276 -0.00279 0.00048 0.00182 0.00097 46 2S 0.00762 -0.02467 -0.02804 -0.00570 0.03720 47 3S 0.09616 -0.14713 -0.06978 0.03887 0.08875 48 4PX 0.00097 0.00048 -0.00322 -0.00092 -0.00552 49 4PY 0.00883 0.00551 0.00121 -0.01162 0.00554 50 4PZ -0.00072 0.00564 0.00740 -0.00004 0.00039 51 5PX 0.00623 -0.03555 -0.00845 0.00435 0.01856 52 5PY -0.00928 -0.00148 -0.01095 0.02752 -0.01013 53 5PZ 0.02657 -0.02539 -0.02762 0.00389 0.00895 54 6PX 0.00491 0.01660 -0.01873 0.00622 0.00244 55 6PY 0.01238 0.02607 0.02448 -0.01229 0.00734 56 6PZ 0.01666 -0.01723 -0.00023 0.00383 0.02569 57 7D 0 -0.00620 -0.07711 -0.16029 0.03690 -0.16448 58 7D+1 -0.03466 -0.05675 0.09399 0.02728 0.00054 59 7D-1 -0.16860 -0.03762 0.03767 0.25449 -0.01133 60 7D+2 -0.02127 0.04928 0.00547 0.11990 -0.04749 61 7D-2 -0.10910 -0.14754 -0.02446 0.10565 -0.14937 62 8D 0 -0.00117 -0.02561 -0.05456 0.01109 -0.05609 63 8D+1 -0.01198 -0.02152 0.03276 0.01003 -0.00144 64 8D-1 -0.05930 -0.01233 0.01418 0.08996 -0.00102 65 8D+2 -0.00575 0.01860 0.00150 0.04021 -0.01504 66 8D-2 -0.03620 -0.05242 -0.00748 0.03479 -0.05016 67 4 Cu 1S 0.00255 -0.00096 0.00116 0.00282 0.00065 68 2S 0.03941 -0.04446 -0.03916 0.06103 0.00062 69 3S 0.10972 -0.10228 0.02544 0.11940 0.13024 70 4PX 0.00005 0.00351 -0.00630 0.00437 0.00062 71 4PY -0.00641 0.00477 -0.00222 -0.00744 0.00503 72 4PZ 0.00174 -0.00850 -0.00057 -0.00182 0.00510 73 5PX -0.01500 -0.00662 0.01321 -0.03423 -0.01962 74 5PY 0.03182 -0.05050 0.00168 0.01784 -0.01295 75 5PZ -0.02888 0.04029 -0.00238 -0.01510 -0.02812 76 6PX -0.00289 0.00323 -0.01137 -0.00194 -0.02544 77 6PY -0.00746 -0.04909 0.01651 -0.03335 -0.00551 78 6PZ -0.01555 -0.00314 0.02183 -0.03153 -0.00424 79 7D 0 0.00513 -0.10158 0.15146 -0.13883 0.20493 80 7D+1 -0.07917 0.11612 0.18359 -0.15289 -0.15392 81 7D-1 0.02449 0.22014 0.12521 0.21737 -0.12641 82 7D+2 -0.24242 0.06046 -0.33424 -0.02647 0.35393 83 7D-2 -0.16120 -0.16878 0.05502 -0.22980 -0.20891 84 8D 0 0.00063 -0.03291 0.04945 -0.04535 0.06929 85 8D+1 -0.02619 0.03822 0.06024 -0.05013 -0.05038 86 8D-1 0.00839 0.07211 0.04266 0.07086 -0.04156 87 8D+2 -0.08162 0.01953 -0.11249 -0.00720 0.11881 88 8D-2 -0.05463 -0.05740 0.01775 -0.07541 -0.07166 89 5 Cu 1S -0.00041 -0.00039 -0.00053 0.00000 -0.00006 90 2S -0.03587 -0.00605 -0.04380 0.00455 -0.00215 91 3S -0.12402 -0.02490 -0.09907 0.00993 -0.00651 92 4PX -0.00407 0.00488 -0.00511 -0.00283 -0.00439 93 4PY 0.01304 0.00473 0.00111 -0.00225 -0.00231 94 4PZ -0.00436 0.00772 0.00268 -0.00513 -0.00595 95 5PX 0.02690 -0.00107 0.02305 0.00873 0.01115 96 5PY -0.04812 -0.00957 -0.00407 0.00777 0.00542 97 5PZ 0.00354 -0.00915 -0.01281 0.01721 0.01328 98 6PX 0.02131 0.01345 0.01761 -0.01561 -0.00722 99 6PY 0.02109 0.00769 -0.02965 -0.00579 -0.00538 100 6PZ -0.02652 0.00861 -0.00200 -0.02036 -0.01212 101 7D 0 0.08874 -0.04958 -0.00818 0.07285 0.12772 102 7D+1 -0.06551 0.08934 -0.03917 -0.02497 -0.06151 103 7D-1 0.00158 -0.11889 -0.05588 0.01626 0.03990 104 7D+2 0.07728 0.13695 -0.02906 -0.03561 -0.07869 105 7D-2 0.13909 -0.01209 0.02328 -0.03046 -0.03616 106 8D 0 0.02988 -0.01621 -0.00437 0.02575 0.04349 107 8D+1 -0.02324 0.03166 -0.01661 -0.00813 -0.02100 108 8D-1 -0.00021 -0.04279 -0.02220 0.00530 0.01361 109 8D+2 0.02564 0.04836 -0.01142 -0.01192 -0.02691 110 8D-2 0.04787 -0.00565 0.00758 -0.01098 -0.01240 111 6 Cu 1S 0.00226 0.00158 0.00074 -0.00310 -0.00055 112 2S 0.02546 0.05076 -0.04837 -0.05398 -0.00193 113 3S 0.08186 0.13244 0.01059 -0.12436 -0.12784 114 4PX 0.00228 -0.00692 -0.00265 -0.00590 0.00551 115 4PY -0.00373 -0.00832 0.00206 0.00634 -0.00120 116 4PZ 0.00170 0.00496 0.00607 -0.00164 0.00467 117 5PX 0.00183 0.01969 0.00919 0.00728 -0.01814 118 5PY 0.02841 0.06816 -0.00832 -0.03369 -0.01045 119 5PZ 0.00805 -0.02334 -0.01280 -0.02050 -0.02938 120 6PX 0.01754 -0.01451 -0.03463 -0.03211 0.00509 121 6PY -0.00553 0.03747 0.00730 0.00741 -0.00669 122 6PZ 0.01561 -0.01984 -0.00583 -0.02499 -0.02452 123 7D 0 -0.21694 -0.06556 -0.05957 0.13969 0.18348 124 7D+1 0.10164 -0.10296 0.38647 -0.03831 0.31839 125 7D-1 -0.06807 -0.23799 -0.11313 0.01316 -0.30993 126 7D+2 -0.00828 -0.08853 -0.05007 -0.13282 -0.14604 127 7D-2 -0.16779 0.23777 0.09979 0.31516 -0.13651 128 8D 0 -0.07338 -0.01992 -0.02057 0.04574 0.06247 129 8D+1 0.03408 -0.03402 0.12905 -0.01201 0.10551 130 8D-1 -0.02295 -0.07938 -0.03883 0.00365 -0.10571 131 8D+2 -0.00351 -0.02930 -0.01622 -0.04398 -0.04902 132 8D-2 -0.05714 0.07805 0.03137 0.10323 -0.04548 133 7 Cu 1S -0.00037 -0.00038 -0.00302 0.00026 -0.00014 134 2S -0.06093 -0.01468 -0.08916 0.00551 -0.00388 135 3S -0.20841 -0.03943 -0.06685 0.00858 -0.00908 136 4PX 0.01001 -0.00263 0.00221 -0.00182 -0.00320 137 4PY 0.00844 -0.00178 -0.00871 -0.00044 -0.00238 138 4PZ -0.00868 -0.00797 0.00226 -0.00255 -0.00521 139 5PX -0.05377 -0.00187 -0.01872 0.00520 0.01464 140 5PY -0.00866 0.00536 0.03840 -0.00100 0.01078 141 5PZ 0.03586 0.01996 -0.00446 0.00501 0.02562 142 6PX -0.01518 -0.04959 -0.00102 0.01015 0.00073 143 6PY 0.01037 -0.02676 -0.00859 0.00591 0.00008 144 6PZ 0.02137 -0.06411 0.00780 0.01305 0.00356 145 7D 0 0.01451 -0.14051 0.00108 0.20159 -0.06040 146 7D+1 0.20834 0.07361 -0.34491 0.09589 0.08122 147 7D-1 0.18266 -0.00038 -0.12021 -0.23065 -0.10281 148 7D+2 -0.02893 0.06337 0.17055 0.10631 0.11902 149 7D-2 -0.15522 0.03047 0.05149 -0.19660 -0.01032 150 8D 0 0.00656 -0.04885 0.00089 0.06997 -0.01909 151 8D+1 0.07114 0.02644 -0.11729 0.03250 0.02760 152 8D-1 0.06429 -0.00154 -0.03996 -0.07908 -0.03565 153 8D+2 -0.00769 0.02358 0.05887 0.03590 0.04052 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-- -0.30426 -0.30340 -0.30034 -0.29990 -0.29786 1 1 Cu 1S 0.00030 0.00115 0.00026 0.00052 0.00132 2 2S 0.05550 0.06168 -0.06009 -0.04611 -0.01574 3 3S 0.08537 0.11722 -0.09180 -0.03104 0.04659 4 4PX -0.00427 0.00628 -0.00458 -0.00049 0.00257 5 4PY 0.00376 0.00446 -0.00613 -0.00420 -0.00121 6 4PZ 0.00727 0.00477 -0.00325 -0.00364 -0.00368 7 5PX 0.00882 -0.01652 0.01516 0.00827 -0.01180 8 5PY -0.01418 -0.03041 0.02311 -0.00345 -0.00729 9 5PZ -0.02895 -0.01965 0.01677 0.01862 0.00540 10 6PX -0.02443 -0.00963 -0.00622 -0.00529 0.00178 11 6PY -0.00926 -0.00046 -0.00739 0.01357 -0.00584 12 6PZ -0.00561 -0.01950 0.01684 -0.00982 -0.00353 13 7D 0 0.20471 -0.02832 0.05764 0.04610 -0.06963 14 7D+1 -0.10559 0.03076 -0.16273 -0.00988 0.05752 15 7D-1 0.03703 0.06814 0.03947 0.03443 -0.07455 16 7D+2 -0.03690 0.20939 -0.07232 0.09936 -0.00136 17 7D-2 -0.09487 0.11764 -0.00600 0.09550 0.01086 18 8D 0 0.06842 -0.00997 0.01848 0.01410 -0.02355 19 8D+1 -0.03650 0.00828 -0.05587 -0.00461 0.01963 20 8D-1 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0.03447 -0.01313 0.04862 0.00706 41 8D+1 0.11723 0.06798 0.01175 -0.06182 0.01047 42 8D-1 0.10167 0.03096 0.00144 -0.04987 -0.03865 43 8D+2 0.05814 0.00782 -0.00331 0.04460 0.02676 44 8D-2 0.04179 0.03130 -0.02669 0.11634 -0.00706 45 3 Cu 1S 0.00020 0.00121 -0.00057 0.00054 -0.00130 46 2S 0.05524 0.06956 0.06452 -0.02495 0.01112 47 3S 0.08058 0.13361 0.08058 0.00755 -0.05118 48 4PX -0.00939 -0.00311 -0.00389 0.00359 -0.00383 49 4PY 0.00061 -0.00132 0.00205 -0.00070 -0.00014 50 4PZ 0.00002 -0.00965 -0.00724 0.00055 0.00068 51 5PX 0.03336 0.02146 0.01582 -0.00609 0.00517 52 5PY 0.00075 -0.00760 0.00303 -0.01535 0.00231 53 5PZ 0.00498 0.03903 0.02497 0.00288 -0.01340 54 6PX -0.00386 0.01584 0.01063 0.00775 -0.00451 55 6PY 0.00418 0.01371 0.00305 0.01947 0.00588 56 6PZ 0.02595 0.01047 -0.00591 -0.00352 -0.00434 57 7D 0 -0.18955 0.20203 0.03189 0.11055 -0.01039 58 7D+1 0.03698 -0.05450 0.03683 -0.01435 0.01938 59 7D-1 0.00787 0.12036 0.06877 0.06484 0.01617 60 7D+2 0.14160 0.08061 -0.14500 0.02607 0.10384 61 7D-2 0.07990 0.03873 -0.03030 0.06777 0.00365 62 8D 0 -0.06478 0.06707 0.01017 0.03747 -0.00356 63 8D+1 0.01194 -0.01939 0.01276 -0.00483 0.00599 64 8D-1 0.00209 0.03969 0.02524 0.02062 0.00551 65 8D+2 0.04782 0.02785 -0.04988 0.00899 0.03514 66 8D-2 0.02599 0.01239 -0.00874 0.02178 0.00134 67 4 Cu 1S -0.00060 0.00006 0.00034 -0.00062 -0.00064 68 2S 0.04620 -0.02926 -0.03302 -0.00538 -0.03571 69 3S 0.02816 -0.01309 0.02885 -0.03399 -0.10103 70 4PX -0.00302 -0.00076 0.00084 0.00155 -0.00102 71 4PY -0.00890 -0.00462 0.00330 0.01191 0.00114 72 4PZ 0.00584 -0.00319 -0.00146 0.00243 -0.00517 73 5PX 0.00802 0.01045 -0.00771 -0.00227 0.02332 74 5PY 0.02284 -0.00625 -0.00545 -0.03909 -0.00722 75 5PZ -0.02394 -0.00733 0.01098 -0.00349 0.03841 76 6PX -0.00622 0.00178 0.02120 -0.01192 -0.00986 77 6PY 0.00866 0.00816 -0.02643 0.01684 -0.03902 78 6PZ 0.00328 -0.00144 -0.03350 0.02395 0.02178 79 7D 0 0.06627 0.09773 -0.15360 0.10330 0.37425 80 7D+1 0.01664 0.28391 0.38110 -0.24202 0.18995 81 7D-1 0.22688 -0.01050 -0.24591 -0.08789 0.04289 82 7D+2 0.17659 -0.05296 0.07179 0.14791 -0.24167 83 7D-2 -0.02839 0.15567 -0.14573 0.13341 -0.26873 84 8D 0 0.02039 0.03123 -0.04906 0.03368 0.12064 85 8D+1 0.00497 0.08912 0.12071 -0.07748 0.06039 86 8D-1 0.07271 -0.00297 -0.07897 -0.02794 0.01389 87 8D+2 0.05670 -0.01780 0.02355 0.04761 -0.07544 88 8D-2 -0.00786 0.05096 -0.04780 0.04139 -0.08786 89 5 Cu 1S -0.00071 0.00064 -0.00025 0.00121 0.00010 90 2S 0.03890 -0.06135 0.00449 0.00358 -0.00204 91 3S 0.04483 -0.11174 0.00659 0.01442 -0.00136 92 4PX 0.00398 -0.00715 0.00449 0.00017 0.00262 93 4PY 0.00258 0.00136 0.00098 0.00714 0.00223 94 4PZ -0.00364 0.00503 0.00569 -0.00188 0.00422 95 5PX -0.01322 0.03331 -0.01170 -0.00834 -0.00720 96 5PY 0.00569 -0.00465 -0.00555 -0.00248 -0.00489 97 5PZ 0.00565 -0.02276 -0.01423 0.00358 -0.01130 98 6PX -0.01206 -0.00234 -0.00178 -0.01550 0.00343 99 6PY 0.00302 -0.02202 0.00236 -0.01812 0.00172 100 6PZ 0.00737 0.00850 -0.01055 0.01524 0.00704 101 7D 0 0.07123 -0.01412 -0.20630 0.10504 -0.03733 102 7D+1 -0.01206 0.01908 0.08471 -0.02857 0.01742 103 7D-1 -0.01168 -0.00002 -0.03838 -0.02459 -0.01102 104 7D+2 0.05587 0.00060 0.07929 0.14301 0.03397 105 7D-2 0.11802 0.00493 0.02233 0.24120 0.03139 106 8D 0 0.02417 -0.00513 -0.06936 0.03507 -0.01436 107 8D+1 -0.00261 0.00615 0.02864 -0.00833 0.00659 108 8D-1 -0.00392 0.00050 -0.01367 -0.00743 -0.00383 109 8D+2 0.01805 0.00057 0.02724 0.04761 0.01224 110 8D-2 0.04010 0.00069 0.00763 0.07989 0.01118 111 6 Cu 1S -0.00054 -0.00005 -0.00009 -0.00079 0.00056 112 2S 0.04822 -0.02656 0.03877 0.00254 0.03398 113 3S 0.03538 -0.01847 -0.01000 -0.05201 0.09538 114 4PX -0.00318 0.00374 0.00077 -0.00505 -0.00369 115 4PY -0.00870 -0.00180 -0.00557 0.00619 -0.00282 116 4PZ 0.00523 0.00393 0.00417 -0.00632 -0.00260 117 5PX 0.01603 0.01361 0.00370 0.01609 0.02084 118 5PY 0.02793 -0.00645 0.01890 -0.02739 0.02935 119 5PZ -0.00999 -0.00364 -0.01317 0.01588 0.02609 120 6PX -0.00803 -0.00861 -0.03098 -0.04573 0.00453 121 6PY 0.01000 0.00783 0.00853 0.00300 0.03832 122 6PZ -0.00128 -0.00374 -0.00141 0.00029 -0.02369 123 7D 0 0.08445 0.10810 -0.06228 -0.07202 0.39102 124 7D+1 0.02076 0.23410 0.02965 -0.17730 -0.38949 125 7D-1 0.17906 0.02161 -0.21858 -0.13504 -0.15718 126 7D+2 0.21552 -0.05423 0.35836 0.31741 0.05013 127 7D-2 -0.05768 0.18022 -0.07552 0.18479 -0.08032 128 8D 0 0.02826 0.03472 -0.01841 -0.02393 0.12627 129 8D+1 0.00611 0.07470 0.01071 -0.05644 -0.12355 130 8D-1 0.05663 0.00508 -0.07042 -0.04198 -0.05248 131 8D+2 0.06920 -0.01624 0.11401 0.10187 0.01523 132 8D-2 -0.01856 0.05792 -0.02379 0.05909 -0.02574 133 7 Cu 1S -0.00275 -0.00100 -0.00020 0.00136 0.00011 134 2S 0.01419 0.04238 -0.00239 -0.00248 0.00173 135 3S -0.07695 -0.09217 -0.00186 0.04103 0.00646 136 4PX -0.00144 -0.00063 0.00566 0.00119 0.00107 137 4PY 0.00326 -0.00791 0.00391 0.00201 0.00070 138 4PZ -0.00002 0.00429 0.00801 0.00047 0.00178 139 5PX -0.01172 -0.00959 0.00018 -0.00125 -0.00247 140 5PY -0.00854 0.01739 0.00016 -0.01588 -0.00235 141 5PZ 0.00986 0.00076 -0.00199 0.00798 -0.00488 142 6PX 0.00354 -0.01224 0.01907 0.00990 -0.00722 143 6PY 0.00835 -0.01524 0.01239 0.00492 -0.00457 144 6PZ -0.00540 0.01659 0.02817 -0.00164 -0.01128 145 7D 0 -0.10317 0.28091 0.24528 0.12164 0.00759 146 7D+1 -0.05361 0.33122 0.02255 -0.11434 -0.08788 147 7D-1 -0.06969 0.12215 -0.19438 -0.01894 0.14051 148 7D+2 -0.11516 0.08091 0.00349 0.19511 -0.10362 149 7D-2 -0.10057 0.27224 -0.24001 0.06191 0.07671 150 8D 0 -0.03415 0.09291 0.08029 0.03970 0.00140 151 8D+1 -0.01807 0.10932 0.00748 -0.03674 -0.02883 152 8D-1 -0.02394 0.04114 -0.06422 -0.00560 0.04672 153 8D+2 -0.03864 0.02746 0.00139 0.06388 -0.03417 154 8D-2 -0.03254 0.08961 -0.07864 0.01943 0.02584 155 8 C 1S 0.01204 0.00531 0.00160 -0.00976 -0.00087 156 2S -0.02429 -0.00733 -0.00355 0.02013 0.00165 157 3S -0.05413 -0.02960 -0.00483 0.03308 0.00467 158 4PX -0.00555 -0.00075 -0.00752 0.00199 -0.02228 159 4PY -0.04051 -0.01939 -0.00945 0.03301 -0.01016 160 4PZ 0.01779 0.00812 -0.00846 -0.01253 -0.03423 161 5PX -0.00758 -0.00057 -0.00438 -0.00974 -0.00764 162 5PY 0.01096 -0.00009 -0.00392 0.00130 -0.00437 163 5PZ 0.00013 0.00070 -0.01006 0.00551 -0.00941 164 9 O 1S -0.00105 -0.00089 -0.00010 0.00084 0.00009 165 2S 0.00370 0.00262 0.00033 -0.00251 -0.00024 166 3S 0.00828 0.00619 0.00032 -0.00420 -0.00100 167 4PX 0.01338 0.00321 0.00982 0.03410 0.06356 168 4PY 0.03859 0.02407 0.01645 -0.04317 0.03057 169 4PZ -0.01941 -0.01270 0.02773 -0.01310 0.08808 170 5PX 0.00832 0.00080 0.00572 0.01874 0.03302 171 5PY 0.01081 0.00911 0.00856 -0.01921 0.01634 172 5PZ -0.00702 -0.00462 0.01569 -0.00843 0.04561 51 52 53 54 55 O O O O O EIGENVALUES -- -0.29639 -0.28813 -0.28579 -0.28310 -0.28200 1 1 Cu 1S 0.00020 0.00108 0.00028 0.00042 0.00164 2 2S 0.00508 -0.01514 0.00673 -0.01327 -0.05655 3 3S 0.03842 0.03489 0.02330 -0.00555 0.01310 4 4PX -0.00218 -0.00297 0.00384 -0.00361 -0.00123 5 4PY 0.00005 0.00099 -0.00262 -0.00174 -0.00509 6 4PZ 0.00139 -0.00289 0.00328 0.00118 -0.00227 7 5PX -0.01143 -0.00762 -0.00322 0.01920 0.00302 8 5PY -0.01237 -0.00568 -0.00045 -0.00014 -0.01139 9 5PZ -0.00045 -0.00117 -0.00498 0.00058 0.01018 10 6PX 0.02521 -0.01234 0.00168 -0.01355 0.00278 11 6PY 0.00580 0.00526 -0.01516 -0.00156 -0.00595 12 6PZ -0.02431 -0.00810 0.00367 0.00754 -0.00094 13 7D 0 0.25914 -0.09268 -0.01411 0.10341 0.31699 14 7D+1 -0.16823 -0.23401 -0.11834 0.00443 -0.08335 15 7D-1 -0.02793 0.07867 0.04959 -0.08215 -0.14876 16 7D+2 -0.12166 -0.07590 0.14081 -0.09875 -0.04549 17 7D-2 -0.08854 0.06816 0.06171 0.31251 0.35507 18 8D 0 0.08569 -0.03114 -0.00374 0.03555 0.10568 19 8D+1 -0.05599 -0.07812 -0.04007 0.00080 -0.02810 20 8D-1 -0.01100 0.02668 0.01592 -0.02744 -0.04959 21 8D+2 -0.04119 -0.02582 0.04858 -0.03312 -0.01413 22 8D-2 -0.02833 0.02365 0.02067 0.10363 0.11837 23 2 Cu 1S 0.00004 0.00081 -0.00003 0.00063 0.00526 24 2S -0.00082 0.01026 0.00026 -0.00510 -0.03432 25 3S 0.00159 0.07991 -0.00038 0.01934 0.17249 26 4PX -0.00458 -0.01331 -0.00398 -0.00413 0.00583 27 4PY -0.00296 0.01527 -0.00248 -0.00369 -0.00922 28 4PZ -0.00677 0.00273 -0.00594 -0.00634 0.00182 29 5PX 0.01913 0.04016 0.02334 0.02466 -0.05519 30 5PY 0.01108 -0.06563 0.01465 0.01854 0.01759 31 5PZ 0.02805 -0.00010 0.03439 0.04457 0.01836 32 6PX -0.05805 0.01763 0.01246 0.02328 -0.01558 33 6PY -0.03869 -0.02467 0.00785 0.01026 -0.02317 34 6PZ -0.08834 -0.00015 0.01847 0.03583 0.01207 35 7D 0 0.25234 -0.03460 -0.24159 -0.29665 0.00680 36 7D+1 -0.19458 -0.02875 -0.02156 0.01832 0.09958 37 7D-1 0.18424 0.13209 0.15251 0.14436 0.01518 38 7D+2 -0.24766 0.10711 -0.03775 0.00304 -0.07264 39 7D-2 -0.02939 -0.14253 0.17812 0.18054 -0.10659 40 8D 0 0.08095 -0.00969 -0.07790 -0.09504 0.00252 41 8D+1 -0.06316 -0.00834 -0.00678 0.00548 0.03208 42 8D-1 0.06032 0.04125 0.04890 0.04691 0.00547 43 8D+2 -0.08045 0.03386 -0.01196 0.00067 -0.02253 44 8D-2 -0.00890 -0.04280 0.05728 0.05811 -0.03398 45 3 Cu 1S -0.00012 0.00108 -0.00030 0.00000 0.00160 46 2S -0.00444 -0.01543 -0.00552 -0.00162 -0.05919 47 3S -0.03343 0.03466 -0.02205 0.00747 0.00273 48 4PX 0.00234 0.00072 0.00009 0.00278 0.00249 49 4PY -0.00012 0.00333 0.00521 0.00000 -0.00252 50 4PZ -0.00175 0.00262 0.00240 -0.00248 0.00512 51 5PX 0.00080 -0.00036 -0.00290 -0.00805 -0.00335 52 5PY 0.00408 -0.00145 -0.00324 0.00293 -0.01610 53 5PZ -0.01453 0.00966 -0.00365 0.01513 -0.00405 54 6PX -0.02802 0.00003 -0.00264 0.01261 -0.00020 55 6PY -0.00707 0.01298 0.01450 -0.00065 -0.00543 56 6PZ 0.01876 0.00892 -0.00537 -0.01014 0.00294 57 7D 0 0.29188 -0.00266 -0.07544 -0.11235 0.07534 58 7D+1 -0.03685 -0.08044 0.11801 -0.06125 0.04408 59 7D-1 0.08310 -0.20898 -0.01166 0.15296 -0.22131 60 7D+2 -0.11808 0.13018 -0.14186 0.03467 0.10709 61 7D-2 -0.13063 -0.09314 -0.00709 -0.13053 0.49140 62 8D 0 0.09668 -0.00020 -0.02516 -0.03625 0.02508 63 8D+1 -0.01174 -0.02641 0.04062 -0.02064 0.01399 64 8D-1 0.02892 -0.07061 -0.00479 0.05119 -0.07342 65 8D+2 -0.03783 0.04366 -0.04810 0.01107 0.03622 66 8D-2 -0.04444 -0.03108 -0.00353 -0.04396 0.16413 67 4 Cu 1S 0.00058 0.00063 -0.00064 0.00027 -0.00074 68 2S 0.00813 -0.00686 -0.01575 -0.02065 -0.03112 69 3S 0.04076 0.01346 -0.04992 -0.04843 -0.09959 70 4PX 0.00234 -0.00230 0.00142 0.01043 0.00508 71 4PY 0.00043 -0.00855 0.01358 0.00739 0.02483 72 4PZ -0.00048 0.00208 0.00518 -0.00643 -0.00092 73 5PX -0.02395 -0.01274 0.00273 -0.05989 -0.01339 74 5PY -0.02295 0.02792 -0.07733 -0.03674 -0.08208 75 5PZ -0.00085 -0.00441 -0.01864 0.03997 0.01001 76 6PX -0.02847 0.00659 0.00458 -0.01059 -0.00444 77 6PY 0.00658 0.00589 -0.02016 0.01405 -0.00415 78 6PZ 0.00098 -0.00450 -0.01344 0.01724 0.01658 79 7D 0 0.20148 0.01436 -0.15762 0.19009 -0.01177 80 7D+1 -0.18153 -0.03142 -0.21241 -0.03691 0.05644 81 7D-1 -0.00104 0.08170 -0.25052 -0.15436 -0.05210 82 7D+2 -0.07459 0.05595 -0.16010 -0.21711 -0.02448 83 7D-2 0.00710 0.15261 -0.25600 0.15897 -0.16917 84 8D 0 0.06352 0.00298 -0.05099 0.05819 -0.00123 85 8D+1 -0.05785 -0.00873 -0.06816 -0.01172 0.01714 86 8D-1 0.00025 0.02445 -0.07981 -0.04902 -0.01606 87 8D+2 -0.02250 0.01689 -0.05248 -0.06891 -0.00796 88 8D-2 0.00207 0.04834 -0.07973 0.04997 -0.05662 89 5 Cu 1S 0.00003 -0.00218 0.00000 0.00036 0.00279 90 2S -0.00123 0.03902 0.00019 -0.00419 -0.03289 91 3S -0.00189 -0.06178 -0.00063 0.00548 0.03521 92 4PX 0.00022 0.00425 -0.00073 0.00166 -0.00279 93 4PY 0.00027 -0.00680 -0.00044 0.00163 0.00368 94 4PZ 0.00061 0.00008 -0.00109 0.00299 -0.00016 95 5PX -0.00498 0.00417 0.00098 0.00102 -0.01051 96 5PY -0.00333 -0.00613 0.00057 0.00178 0.00225 97 5PZ -0.00860 -0.00052 0.00114 0.00427 0.00592 98 6PX 0.01791 0.00604 -0.00290 0.00011 -0.00241 99 6PY 0.01056 -0.01692 -0.00181 -0.00107 -0.01044 100 6PZ 0.02723 0.00269 -0.00464 0.00271 0.00679 101 7D 0 0.10104 -0.09525 0.03641 -0.14767 0.00501 102 7D+1 -0.00005 0.03714 0.01428 -0.00472 -0.05961 103 7D-1 -0.04876 0.03799 -0.03919 0.04412 -0.09453 104 7D+2 0.00405 -0.06798 0.02153 -0.00631 -0.03363 105 7D-2 -0.06410 -0.16915 -0.03179 0.09648 0.02531 106 8D 0 0.03380 -0.03183 0.01253 -0.04974 0.00144 107 8D+1 0.00119 0.01306 0.00482 -0.00234 -0.01951 108 8D-1 -0.01823 0.01275 -0.01340 0.01624 -0.03095 109 8D+2 0.00297 -0.02314 0.00732 -0.00322 -0.01097 110 8D-2 -0.02232 -0.05653 -0.01091 0.03288 0.00744 111 6 Cu 1S -0.00063 0.00065 0.00065 -0.00048 -0.00066 112 2S -0.01018 -0.00607 0.01666 0.01092 -0.03580 113 3S -0.04636 0.01553 0.05322 0.01645 -0.10606 114 4PX -0.00117 0.00003 0.00854 -0.00830 -0.00387 115 4PY 0.00064 -0.00682 -0.00780 -0.00015 0.01820 116 4PZ 0.00173 0.00583 0.00956 0.00619 -0.01842 117 5PX 0.00244 -0.01056 -0.04407 0.04766 0.00239 118 5PY 0.00626 0.02844 0.05330 0.00825 -0.06598 119 5PZ -0.03047 -0.00320 -0.04268 -0.04390 0.06168 120 6PX 0.01414 0.00395 -0.02013 0.01817 -0.01810 121 6PY -0.01497 0.00549 0.01103 -0.00883 -0.00834 122 6PZ -0.02082 -0.00788 -0.00958 0.00258 0.00106 123 7D 0 0.16871 0.13815 0.29548 0.03592 -0.12888 124 7D+1 0.01079 -0.00459 0.23788 -0.07068 0.01785 125 7D-1 0.10503 -0.03402 0.15570 0.23624 0.02595 126 7D+2 -0.15237 0.11450 0.20020 0.02555 -0.10550 127 7D-2 -0.11420 0.04315 0.15356 -0.25700 0.00717 128 8D 0 0.05305 0.04409 0.09313 0.00999 -0.04416 129 8D+1 0.00400 -0.00136 0.07548 -0.02188 0.00598 130 8D-1 0.03261 -0.01123 0.05179 0.07570 0.00953 131 8D+2 -0.04908 0.03386 0.06407 0.00924 -0.03256 132 8D-2 -0.03569 0.01320 0.04898 -0.07990 0.00206 133 7 Cu 1S 0.00005 0.00049 -0.00007 0.00020 0.00085 134 2S 0.00080 -0.05291 0.00021 -0.00570 -0.05905 135 3S 0.00048 -0.13851 -0.00309 0.00002 -0.06140 136 4PX 0.00489 0.00703 -0.00430 0.00279 0.00309 137 4PY 0.00293 0.00236 -0.00266 0.00210 0.00478 138 4PZ 0.00731 -0.00582 -0.00640 0.00345 -0.00529 139 5PX -0.02546 -0.04780 0.02487 -0.01276 -0.00548 140 5PY -0.01589 -0.00328 0.01585 -0.01234 -0.03490 141 5PZ -0.03764 0.03402 0.03782 -0.01915 0.02314 142 6PX 0.03738 -0.02459 0.00705 -0.02592 0.00108 143 6PY 0.02250 -0.00212 0.00469 -0.01734 -0.00899 144 6PZ 0.05575 0.01703 0.01140 -0.04002 0.00940 145 7D 0 0.32122 0.02750 0.01657 -0.12883 0.04122 146 7D+1 -0.05467 -0.04936 -0.14373 0.16747 -0.10511 147 7D-1 -0.05631 0.42317 0.22166 -0.20856 0.06239 148 7D+2 -0.06197 0.41648 -0.19041 0.22442 0.06799 149 7D-2 -0.16290 -0.24444 0.09378 -0.04182 0.03213 150 8D 0 0.10619 0.00903 0.00593 -0.04158 0.01424 151 8D+1 -0.01797 -0.01436 -0.04654 0.05499 -0.03507 152 8D-1 -0.01877 0.13899 0.07153 -0.06876 0.02191 153 8D+2 -0.02035 0.13530 -0.06167 0.07421 0.02465 154 8D-2 -0.05397 -0.08042 0.02999 -0.01407 0.01076 155 8 C 1S -0.00023 0.00648 0.00013 -0.00288 -0.02146 156 2S 0.00055 -0.00872 -0.00019 0.00609 0.04604 157 3S 0.00062 -0.03093 -0.00036 0.00800 0.06286 158 4PX -0.00174 -0.00582 0.00723 0.01605 0.01048 159 4PY -0.00024 -0.01928 0.00363 0.01678 0.06345 160 4PZ -0.00281 0.01115 0.01060 0.01603 -0.03591 161 5PX -0.00821 0.00284 -0.00153 -0.00286 0.01244 162 5PY -0.00480 -0.01120 -0.00088 -0.00326 0.00112 163 5PZ -0.01101 0.00261 -0.00210 -0.00809 -0.00798 164 9 O 1S 0.00001 -0.00122 -0.00004 0.00032 0.00230 165 2S -0.00002 0.00414 0.00016 -0.00103 -0.00800 166 3S -0.00014 0.00306 0.00002 -0.00077 -0.00371 167 4PX -0.00051 0.01626 -0.03378 -0.04445 -0.02938 168 4PY -0.00190 0.01832 -0.01959 -0.02735 -0.03639 169 4PZ -0.00244 -0.01808 -0.05001 -0.05060 0.04428 170 5PX 0.00089 0.00538 -0.01518 -0.02033 -0.01795 171 5PY -0.00028 0.00807 -0.00891 -0.01103 -0.00925 172 5PZ 0.00024 -0.00677 -0.02243 -0.02199 0.02025 56 57 58 59 60 O O O O O EIGENVALUES -- -0.27964 -0.27656 -0.27610 -0.27543 -0.27519 1 1 Cu 1S 0.00079 -0.00036 0.00044 0.00038 0.00053 2 2S -0.00629 -0.01049 -0.08956 -0.00030 -0.01498 3 3S 0.06496 -0.07243 -0.10854 0.04654 0.00867 4 4PX 0.00261 -0.00039 -0.00247 -0.00018 -0.00009 5 4PY 0.00021 -0.00204 -0.00921 0.00018 0.00195 6 4PZ -0.00010 -0.00264 -0.00902 0.00195 -0.00199 7 5PX -0.00630 0.02486 0.01035 0.01567 0.01058 8 5PY -0.02058 0.01153 0.02941 -0.01046 -0.02740 9 5PZ -0.01583 0.02164 0.04124 -0.03099 0.01589 10 6PX -0.00187 0.01043 0.00391 0.00435 0.00927 11 6PY -0.00917 0.00297 0.02977 0.00088 -0.01214 12 6PZ -0.01392 0.01201 0.01254 -0.01703 0.00096 13 7D 0 -0.04726 -0.19235 0.06972 -0.17452 0.15516 14 7D+1 -0.19248 -0.31478 0.11995 0.10490 0.21147 15 7D-1 -0.10600 0.34882 0.52260 -0.33986 -0.00387 16 7D+2 0.24435 0.16782 -0.04655 -0.03465 0.34922 17 7D-2 -0.01888 0.30851 0.03874 0.23578 -0.17196 18 8D 0 -0.01570 -0.06468 0.02340 -0.05820 0.05137 19 8D+1 -0.06272 -0.10392 0.04019 0.03451 0.06825 20 8D-1 -0.03504 0.11447 0.17151 -0.11094 -0.00131 21 8D+2 0.08166 0.05470 -0.01471 -0.01067 0.11578 22 8D-2 -0.00611 0.10125 0.01318 0.07753 -0.05537 23 2 Cu 1S 0.00033 0.00044 0.00200 0.00010 0.00119 24 2S -0.00133 -0.01331 -0.06802 -0.01068 -0.01673 25 3S -0.03989 0.02074 0.08948 0.00969 0.02784 26 4PX -0.01451 0.00244 -0.00487 0.00768 0.00783 27 4PY 0.00860 0.00217 0.00388 0.00704 -0.00630 28 4PZ 0.00696 0.00365 -0.00256 0.01266 -0.00105 29 5PX 0.07582 -0.00722 0.01169 -0.04635 -0.03789 30 5PY -0.04605 -0.00852 -0.02754 -0.03857 0.01948 31 5PZ -0.03605 -0.00554 0.02411 -0.07085 0.00853 32 6PX 0.05341 0.02964 0.03336 -0.01407 0.01031 33 6PY -0.03933 0.00019 -0.05154 -0.01411 -0.01777 34 6PZ -0.02049 0.02857 -0.00807 -0.02330 -0.00213 35 7D 0 0.06886 0.12820 -0.12230 0.28126 -0.04259 36 7D+1 -0.21398 -0.04616 -0.01329 -0.06568 0.09254 37 7D-1 0.12864 -0.00293 0.05256 -0.02694 -0.01851 38 7D+2 0.31443 -0.05998 0.04934 -0.04863 -0.13916 39 7D-2 -0.00396 -0.08993 -0.06109 -0.15372 -0.10119 40 8D 0 0.02263 0.04096 -0.03819 0.08859 -0.01333 41 8D+1 -0.06869 -0.01390 -0.00603 -0.02176 0.02928 42 8D-1 0.04246 -0.00261 0.01674 -0.00735 -0.00610 43 8D+2 0.10237 -0.01743 0.01708 -0.01597 -0.04429 44 8D-2 -0.00114 -0.02910 -0.01841 -0.04786 -0.03140 45 3 Cu 1S 0.00081 0.00049 0.00034 -0.00044 0.00046 46 2S -0.00794 -0.02583 -0.07969 -0.02325 -0.01645 47 3S 0.06319 0.02812 -0.10661 -0.09107 -0.00223 48 4PX 0.00116 0.00099 0.00846 0.00432 0.00143 49 4PY -0.00079 -0.00077 -0.00162 -0.00005 0.00233 50 4PZ -0.00181 0.00165 0.00786 0.00340 -0.00012 51 5PX 0.01613 -0.00294 -0.02670 -0.04732 -0.00598 52 5PY -0.00508 0.00896 -0.00666 0.00287 -0.03173 53 5PZ 0.01885 0.01629 -0.03977 -0.01464 0.00100 54 6PX 0.01232 -0.00094 -0.01463 -0.02293 0.00435 55 6PY 0.00113 0.01509 0.01183 -0.00263 -0.01364 56 6PZ 0.00984 0.00404 -0.02218 -0.00862 -0.00239 57 7D 0 0.00081 -0.24766 0.30050 -0.12578 -0.02728 58 7D+1 -0.28594 0.25625 0.20923 0.26712 0.01249 59 7D-1 0.06126 0.19344 -0.05504 0.08688 0.46739 60 7D+2 0.07514 -0.25395 0.34249 0.39734 0.06919 61 7D-2 0.03088 0.08081 -0.16159 -0.23207 0.06006 62 8D 0 0.00094 -0.08138 0.09958 -0.04204 -0.00852 63 8D+1 -0.09453 0.08497 0.06865 0.08821 0.00304 64 8D-1 0.02129 0.06477 -0.01777 0.02824 0.15330 65 8D+2 0.02464 -0.08307 0.11235 0.13000 0.02384 66 8D-2 0.01044 0.02801 -0.05318 -0.07564 0.02065 67 4 Cu 1S -0.00071 -0.00059 -0.00079 0.00021 -0.00027 68 2S 0.00593 -0.02285 -0.02577 0.00624 -0.02007 69 3S -0.06985 -0.00382 -0.00581 -0.02032 -0.03280 70 4PX 0.00402 0.00273 0.00165 0.00569 -0.00497 71 4PY 0.01348 0.00057 0.01343 0.00348 0.01326 72 4PZ -0.00321 0.00251 0.00636 -0.00316 0.00543 73 5PX -0.01483 -0.00848 0.00332 -0.02147 0.02407 74 5PY -0.05082 -0.00923 -0.03246 -0.02414 -0.04813 75 5PZ 0.01976 -0.01915 -0.02433 0.01897 -0.03004 76 6PX -0.01057 0.00016 -0.00504 0.00020 -0.00915 77 6PY -0.00342 -0.02922 0.00569 0.01203 -0.00175 78 6PZ 0.01518 -0.01921 0.01567 0.00888 0.00691 79 7D 0 0.17140 0.08171 0.04571 -0.06924 -0.10641 80 7D+1 -0.01089 0.01487 -0.00360 -0.04407 -0.03699 81 7D-1 -0.11453 0.18723 0.00730 -0.11555 0.03418 82 7D+2 -0.11606 -0.01689 0.00425 0.00286 -0.05209 83 7D-2 -0.09820 0.09889 -0.06756 0.07100 -0.11527 84 8D 0 0.05394 0.02497 0.01503 -0.02334 -0.03275 85 8D+1 -0.00294 0.00487 -0.00133 -0.01474 -0.01035 86 8D-1 -0.03645 0.05787 0.00101 -0.03439 0.01187 87 8D+2 -0.03607 -0.00510 0.00090 0.00020 -0.01883 88 8D-2 -0.03227 0.03111 -0.02204 0.02291 -0.03576 89 5 Cu 1S -0.00057 -0.00036 -0.00130 -0.00018 -0.00014 90 2S 0.02887 -0.00134 -0.00870 -0.00242 0.00152 91 3S 0.00449 -0.01934 -0.07296 -0.00894 -0.01741 92 4PX 0.00179 0.00099 -0.00015 0.00056 0.00095 93 4PY -0.00377 0.00090 0.00082 0.00029 0.00290 94 4PZ 0.00024 0.00099 -0.00103 0.00117 -0.00178 95 5PX -0.00415 0.00063 0.01502 0.01071 0.00698 96 5PY -0.00025 -0.00379 -0.00574 0.00499 -0.00024 97 5PZ 0.00273 -0.00752 -0.00946 0.01163 -0.00312 98 6PX -0.01406 -0.00234 0.00554 0.00477 0.00354 99 6PY -0.01546 -0.00545 -0.01196 0.00179 -0.00360 100 6PZ 0.01578 -0.00528 0.00240 0.00488 -0.00035 101 7D 0 -0.06840 -0.02483 -0.01493 -0.04856 0.02600 102 7D+1 -0.01892 0.00586 -0.19396 0.07411 -0.09681 103 7D-1 -0.19568 -0.08384 -0.05899 -0.13357 -0.06327 104 7D+2 -0.20191 0.07606 -0.00823 0.12682 0.06838 105 7D-2 0.01089 -0.01270 0.02631 -0.04061 0.07574 106 8D 0 -0.02372 -0.00919 -0.00516 -0.01463 0.00895 107 8D+1 -0.00673 0.00269 -0.06424 0.02339 -0.03220 108 8D-1 -0.06592 -0.02871 -0.01997 -0.04305 -0.02140 109 8D+2 -0.06818 0.02617 -0.00318 0.04037 0.02232 110 8D-2 0.00267 -0.00404 0.00869 -0.01371 0.02576 111 6 Cu 1S -0.00063 0.00019 -0.00094 -0.00035 -0.00032 112 2S 0.00481 0.01063 -0.02934 -0.01178 -0.02233 113 3S -0.06834 0.00025 -0.01651 0.02945 -0.02676 114 4PX 0.00024 -0.00371 -0.00704 -0.00367 -0.01175 115 4PY 0.01055 0.00434 0.00589 -0.00269 0.00862 116 4PZ -0.00992 -0.00108 -0.01162 0.00381 -0.00294 117 5PX -0.00891 0.00479 0.02883 0.01356 0.05387 118 5PY -0.04316 -0.01281 -0.01761 0.02494 -0.02560 119 5PZ 0.03672 -0.00621 0.03331 -0.02222 0.00729 120 6PX -0.01814 -0.03234 -0.00729 0.01081 -0.00812 121 6PY -0.00548 0.01209 -0.00597 -0.00552 -0.00173 122 6PZ 0.00686 -0.01972 0.00311 0.00774 0.00821 123 7D 0 -0.21812 -0.08270 -0.01731 -0.04621 -0.06201 124 7D+1 0.04538 -0.13439 0.03903 0.11315 -0.00094 125 7D-1 -0.03820 0.03453 0.00211 0.08095 -0.00907 126 7D+2 -0.05466 -0.14565 0.05330 0.09397 -0.00815 127 7D-2 0.13851 -0.03734 0.01999 0.00788 -0.15633 128 8D 0 -0.06932 -0.02662 -0.00616 -0.01571 -0.01981 129 8D+1 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-0.17813 0.08931 15 7D-1 -0.06024 -0.27854 -0.06706 -0.04130 -0.07811 16 7D+2 -0.21276 0.14753 0.22161 -0.37193 0.09006 17 7D-2 0.07357 -0.02803 -0.28740 -0.02269 0.04102 18 8D 0 0.01303 0.05715 -0.09020 -0.08173 -0.08517 19 8D+1 0.12682 -0.10346 -0.01786 -0.05846 0.02947 20 8D-1 -0.01934 -0.09187 -0.02223 -0.01327 -0.02590 21 8D+2 -0.07021 0.04823 0.07117 -0.12329 0.03012 22 8D-2 0.02422 -0.00924 -0.09396 -0.00866 0.01400 23 2 Cu 1S -0.00089 0.00000 0.00004 -0.00040 -0.00220 24 2S -0.02302 -0.00183 -0.00111 -0.01872 -0.08587 25 3S -0.02879 0.00090 0.00283 -0.01519 -0.07369 26 4PX -0.00022 -0.01092 0.00101 -0.00151 0.00762 27 4PY 0.00322 -0.00664 0.00053 -0.00040 0.00627 28 4PZ -0.00099 -0.01626 0.00119 -0.00544 -0.00702 29 5PX -0.00274 0.04181 -0.02110 -0.00417 -0.02825 30 5PY -0.00899 0.02559 -0.01262 -0.00502 -0.02919 31 5PZ 0.00765 0.06295 -0.02881 0.00872 0.03345 32 6PX -0.05385 0.01654 -0.00095 -0.00566 -0.00239 33 6PY 0.05000 0.01174 0.00000 -0.00458 -0.00849 34 6PZ 0.01835 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-0.01330 0.00944 0.03698 -0.03694 75 5PZ 0.03174 -0.00314 0.01239 0.01380 0.00047 76 6PX -0.00283 0.00714 0.01480 -0.00863 0.00011 77 6PY -0.01220 0.00388 0.00138 -0.01346 -0.00391 78 6PZ -0.01268 0.00803 -0.00368 -0.00293 0.00445 79 7D 0 0.13050 -0.06731 0.13741 0.08628 0.03318 80 7D+1 -0.04218 0.10466 -0.00805 0.11015 0.06965 81 7D-1 -0.05203 0.07119 -0.12096 -0.17233 -0.13864 82 7D+2 -0.05336 -0.02334 -0.01824 0.18512 0.00246 83 7D-2 0.13779 -0.04435 -0.00052 0.02547 -0.11176 84 8D 0 0.04103 -0.02079 0.04264 0.03025 0.01216 85 8D+1 -0.01302 0.03193 -0.00252 0.03504 0.02141 86 8D-1 -0.01687 0.02304 -0.03723 -0.05479 -0.04503 87 8D+2 -0.01565 -0.00926 -0.00534 0.06040 0.00072 88 8D-2 0.04235 -0.01154 0.00038 0.00600 -0.03574 89 5 Cu 1S 0.00218 0.00003 0.00006 0.00017 0.00092 90 2S -0.02656 -0.00133 -0.00093 -0.00100 -0.01119 91 3S 0.06460 -0.00053 0.00033 0.00087 -0.01164 92 4PX -0.00277 -0.00062 -0.00011 -0.00004 -0.00182 93 4PY -0.00097 -0.00025 0.00002 -0.00007 -0.00033 94 4PZ 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0.00026 0.00001 0.00005 0.00053 0.00229 134 2S 0.00224 -0.00081 -0.00035 -0.00530 -0.01233 135 3S 0.02911 0.00221 0.00224 0.00501 0.02683 136 4PX -0.00480 -0.00137 -0.00101 0.00480 0.00536 137 4PY -0.00594 -0.00080 -0.00036 0.00228 0.00127 138 4PZ 0.00564 -0.00148 -0.00139 0.00381 -0.00594 139 5PX 0.02037 -0.00905 0.00002 -0.02482 -0.01357 140 5PY 0.04076 -0.00535 -0.00118 -0.01374 -0.00283 141 5PZ -0.02720 -0.01647 -0.00068 -0.02832 0.02110 142 6PX 0.00087 -0.00567 -0.00021 0.00506 -0.00024 143 6PY 0.02111 -0.00321 -0.00023 0.00370 0.00385 144 6PZ -0.00551 -0.00900 -0.00105 0.00678 -0.00379 145 7D 0 -0.10261 -0.23666 -0.06613 -0.21377 0.02499 146 7D+1 0.18232 0.08394 0.16871 -0.10342 -0.23532 147 7D-1 0.18457 -0.00179 -0.24978 0.19500 -0.09253 148 7D+2 -0.07839 0.08768 0.22790 -0.05382 0.14294 149 7D-2 -0.30802 0.09634 -0.07561 0.18869 -0.01844 150 8D 0 -0.03383 -0.07496 -0.02208 -0.06775 0.00771 151 8D+1 0.05740 0.02611 0.05316 -0.03313 -0.07662 152 8D-1 0.05832 0.00013 -0.07823 0.06150 -0.03009 153 8D+2 -0.02581 0.02713 0.07189 -0.01682 0.04602 154 8D-2 -0.09957 0.03077 -0.02306 0.05978 -0.00553 155 8 C 1S 0.00228 0.00016 -0.00014 -0.00315 -0.01220 156 2S -0.00557 -0.00031 0.00026 0.00601 0.02293 157 3S -0.00226 -0.00094 0.00078 0.01245 0.04717 158 4PX -0.00689 0.00302 -0.00037 -0.00812 0.00465 159 4PY -0.00517 0.00128 0.00040 0.00451 0.03796 160 4PZ 0.00524 0.00471 -0.00024 -0.01677 -0.01341 161 5PX 0.00357 -0.00729 0.00588 0.00505 0.00320 162 5PY 0.00370 -0.00456 0.00370 0.00592 0.01335 163 5PZ -0.00442 -0.01076 0.00841 0.00391 -0.00924 164 9 O 1S -0.00030 -0.00003 0.00001 0.00050 0.00198 165 2S 0.00016 0.00011 -0.00003 -0.00182 -0.00718 166 3S 0.00328 0.00006 0.00000 -0.00054 -0.00198 167 4PX 0.03044 -0.00323 -0.00788 0.01155 -0.00654 168 4PY -0.00572 -0.00185 -0.00594 -0.00081 -0.03305 169 4PZ -0.01349 -0.00608 -0.01316 0.02234 0.01115 170 5PX 0.01439 0.00091 -0.00476 0.00454 -0.00360 171 5PY -0.00271 0.00059 -0.00348 0.00016 -0.01159 172 5PZ -0.00639 0.00073 -0.00782 0.00915 0.00431 66 67 68 69 70 O O O O O EIGENVALUES -- -0.26403 -0.26362 -0.26344 -0.26182 -0.25866 1 1 Cu 1S -0.00155 0.00136 -0.00049 0.00127 0.00038 2 2S 0.00716 -0.02443 -0.02377 -0.02274 -0.02734 3 3S -0.00808 0.07329 -0.03906 0.05067 0.01264 4 4PX -0.00203 -0.00271 -0.00163 0.00457 0.00861 5 4PY 0.00220 0.00026 -0.00249 -0.00099 -0.00040 6 4PZ 0.00112 -0.00332 -0.00207 -0.00148 -0.00568 7 5PX 0.00951 0.00634 0.00390 -0.02067 -0.04351 8 5PY -0.00877 -0.02697 0.01227 -0.00682 -0.00190 9 5PZ 0.00067 0.00097 0.00869 -0.00384 0.02066 10 6PX 0.00449 0.01761 -0.00524 -0.01109 -0.00706 11 6PY 0.00819 0.00559 0.01028 -0.00891 -0.00471 12 6PZ -0.01285 -0.01172 -0.00916 0.00541 -0.00255 13 7D 0 0.00834 0.17022 -0.07368 0.10345 0.18831 14 7D+1 -0.04575 -0.01410 0.02362 -0.14962 -0.09691 15 7D-1 -0.01663 0.00310 0.09259 -0.02256 0.02469 16 7D+2 0.15450 0.01570 0.04388 -0.07531 -0.13966 17 7D-2 0.15729 0.09325 0.01375 -0.11177 -0.20380 18 8D 0 0.00243 0.05639 -0.02393 0.03394 0.06131 19 8D+1 -0.01371 -0.00500 0.00839 -0.05033 -0.03212 20 8D-1 -0.00576 0.00160 0.02979 -0.00638 0.00723 21 8D+2 0.05155 0.00513 0.01471 -0.02547 -0.04559 22 8D-2 0.05249 0.02997 0.00580 -0.03872 -0.06605 23 2 Cu 1S -0.00037 -0.00029 -0.00105 -0.00006 0.00053 24 2S -0.00680 -0.00520 -0.02223 -0.00162 -0.05487 25 3S 0.04810 -0.01547 -0.05870 -0.00293 0.00364 26 4PX 0.00498 0.00097 0.00029 0.00371 -0.00005 27 4PY 0.00071 0.00033 -0.00149 0.00208 0.00058 28 4PZ -0.00372 0.00130 -0.00026 0.00500 -0.00020 29 5PX -0.01676 -0.01249 -0.01620 -0.01153 -0.02087 30 5PY -0.01552 -0.00115 0.01964 -0.00595 0.00370 31 5PZ 0.01731 -0.01091 0.00874 -0.01469 0.01221 32 6PX 0.02044 -0.04026 0.03037 0.00492 -0.02290 33 6PY -0.02990 -0.03164 -0.01641 0.00182 0.00313 34 6PZ -0.00337 -0.06517 0.01179 0.00629 0.01501 35 7D 0 0.03815 -0.12078 -0.04599 -0.00170 -0.08815 36 7D+1 -0.07701 0.12392 0.02055 0.10627 -0.27587 37 7D-1 0.00490 -0.12106 0.05755 -0.17113 0.04441 38 7D+2 0.09530 0.12953 -0.10557 0.14588 0.17554 39 7D-2 0.06383 -0.03895 -0.12825 -0.08244 -0.15092 40 8D 0 0.01242 -0.03701 -0.01428 0.00008 -0.02805 41 8D+1 -0.02253 0.03754 0.00620 0.03278 -0.08729 42 8D-1 0.00090 -0.03604 0.01940 -0.05304 0.01488 43 8D+2 0.02836 0.03953 -0.03064 0.04509 0.05612 44 8D-2 0.02110 -0.01207 -0.04090 -0.02597 -0.04847 45 3 Cu 1S -0.00162 -0.00141 0.00019 -0.00129 0.00037 46 2S 0.00728 0.01164 -0.03320 0.02121 -0.02848 47 3S -0.01091 -0.08089 -0.00177 -0.05098 0.01250 48 4PX -0.00255 -0.00053 0.00246 -0.00335 0.00864 49 4PY 0.00220 -0.00295 0.00051 0.00156 -0.00052 50 4PZ 0.00024 -0.00125 0.00390 0.00300 -0.00564 51 5PX 0.00651 -0.01386 -0.00393 0.00294 -0.03591 52 5PY -0.01206 0.02453 -0.00498 -0.00371 0.00370 53 5PZ -0.00450 -0.01219 -0.00547 -0.02159 0.03290 54 6PX 0.00936 -0.01281 0.00852 0.00712 0.00093 55 6PY 0.01083 0.00259 0.01496 0.00665 -0.00003 56 6PZ -0.00418 0.01380 -0.00613 -0.01300 0.00843 57 7D 0 0.15867 0.03034 0.06225 0.21200 -0.31706 58 7D+1 -0.11225 -0.03207 0.03249 0.03143 0.08002 59 7D-1 0.02860 0.00957 0.00931 0.05667 -0.01484 60 7D+2 0.08577 -0.07292 0.07310 -0.06240 0.07555 61 7D-2 0.10306 -0.19946 -0.00818 -0.02005 0.01049 62 8D 0 0.05356 0.01097 0.02095 0.07160 -0.10349 63 8D+1 -0.03679 -0.01067 0.01082 0.01026 0.02539 64 8D-1 0.01015 0.00288 0.00309 0.01871 -0.00539 65 8D+2 0.02752 -0.02472 0.02402 -0.02141 0.02439 66 8D-2 0.03441 -0.06492 -0.00188 -0.00491 0.00385 67 4 Cu 1S 0.00041 0.00246 -0.00055 -0.00178 0.00078 68 2S -0.02731 0.01845 0.01861 -0.03304 0.01535 69 3S 0.00684 0.06616 -0.05165 -0.06016 0.03651 70 4PX 0.00179 -0.00718 -0.00251 0.00584 -0.00283 71 4PY -0.00245 0.00978 0.00766 -0.00085 0.00984 72 4PZ 0.00103 0.00381 -0.00125 -0.00157 -0.00098 73 5PX -0.00074 0.02060 0.01701 -0.03003 0.02126 74 5PY -0.00054 -0.06413 -0.00167 0.00611 -0.01424 75 5PZ -0.01733 -0.03540 0.02216 0.02255 -0.00342 76 6PX -0.00351 -0.01268 0.00685 -0.00803 0.00082 77 6PY 0.02009 -0.00578 0.01249 -0.02611 -0.00482 78 6PZ 0.01543 -0.00877 0.02104 0.00072 -0.00289 79 7D 0 -0.04126 -0.00934 0.13614 0.02543 0.01353 80 7D+1 0.00260 0.13490 -0.00535 -0.18922 0.07504 81 7D-1 0.09476 0.01104 0.00407 0.03172 -0.10713 82 7D+2 -0.13173 -0.08152 -0.01196 0.05433 0.02872 83 7D-2 0.00401 0.03878 -0.09917 -0.03109 -0.07641 84 8D 0 -0.01323 -0.00465 0.04090 0.00815 0.00547 85 8D+1 0.00033 0.04095 -0.00326 -0.05867 0.02273 86 8D-1 0.02885 0.00467 -0.00072 0.00982 -0.03491 87 8D+2 -0.04081 -0.02634 -0.00172 0.01697 0.00929 88 8D-2 0.00354 0.01201 -0.03185 -0.01067 -0.02526 89 5 Cu 1S -0.00011 -0.00033 -0.00127 -0.00002 0.00010 90 2S -0.04618 0.01254 0.05018 0.00091 0.00900 91 3S -0.07804 0.02861 0.12152 0.00325 -0.00725 92 4PX -0.00722 0.00202 0.01071 -0.00388 -0.00099 93 4PY 0.00387 -0.00067 -0.00095 -0.00266 -0.00366 94 4PZ 0.00333 -0.00240 -0.00645 -0.00611 0.00224 95 5PX 0.03404 -0.02002 -0.05190 0.02589 0.01012 96 5PY -0.01757 -0.00027 0.01681 0.01750 0.02391 97 5PZ -0.01675 -0.00356 0.03128 0.03943 -0.01708 98 6PX 0.01183 0.00089 -0.03559 0.01503 0.01217 99 6PY -0.02759 0.00677 0.00141 0.01014 0.01461 100 6PZ 0.00422 0.01725 0.01840 0.02372 -0.01505 101 7D 0 0.05572 0.54795 0.13439 -0.35947 0.17545 102 7D+1 0.09736 0.22314 0.63469 0.29232 -0.03766 103 7D-1 0.50597 -0.32198 0.24293 -0.27848 0.19075 104 7D+2 0.39177 0.06816 -0.20405 0.37584 0.32517 105 7D-2 -0.29408 -0.31271 0.33745 0.05991 0.14009 106 8D 0 0.01816 0.18010 0.04470 -0.11855 0.05784 107 8D+1 0.03199 0.07338 0.21003 0.09659 -0.01305 108 8D-1 0.16710 -0.10537 0.07955 -0.09207 0.06253 109 8D+2 0.12931 0.02188 -0.06778 0.12410 0.10734 110 8D-2 -0.09750 -0.10231 0.11171 0.01971 0.04646 111 6 Cu 1S 0.00030 -0.00244 0.00057 0.00182 0.00078 112 2S -0.02805 -0.00713 0.02294 0.03410 0.01352 113 3S 0.00191 -0.08004 -0.01499 0.05894 0.03773 114 4PX 0.00120 0.00752 -0.00646 -0.00429 -0.00403 115 4PY -0.00319 -0.00428 0.01004 0.00254 0.00902 116 4PZ -0.00107 -0.00034 -0.00132 0.00382 -0.00220 117 5PX 0.01189 -0.06004 0.01573 0.03457 0.01726 118 5PY 0.00873 0.02767 -0.03220 -0.00570 -0.01610 119 5PZ 0.00697 -0.03015 -0.00538 -0.01700 -0.01030 120 6PX -0.02137 -0.01016 -0.01401 -0.00617 0.00454 121 6PY 0.00970 -0.00602 -0.00172 0.01792 -0.00262 122 6PZ -0.01312 -0.02055 -0.00674 -0.02034 0.00365 123 7D 0 -0.01329 -0.09854 -0.10276 0.05904 -0.04900 124 7D+1 0.11005 -0.10628 0.08230 0.12547 -0.02975 125 7D-1 -0.09820 0.04006 0.05090 0.03564 0.08508 126 7D+2 0.02103 0.09460 0.00262 -0.14693 -0.11145 127 7D-2 -0.09134 0.02162 0.05221 0.02490 0.03233 128 8D 0 -0.00234 -0.03106 -0.03205 0.01910 -0.01725 129 8D+1 0.03363 -0.03470 0.02245 0.03880 -0.01036 130 8D-1 -0.03211 0.01410 0.01591 0.01049 0.02723 131 8D+2 0.00650 0.02866 0.00045 -0.04552 -0.03506 132 8D-2 -0.02735 0.00841 0.01500 0.00795 0.01103 133 7 Cu 1S 0.00009 0.00059 0.00258 0.00006 -0.00105 134 2S 0.04182 -0.00551 -0.02298 -0.00033 -0.06122 135 3S 0.02023 0.01076 0.05241 0.00101 -0.12787 136 4PX -0.00162 0.00511 0.00217 0.00759 -0.00251 137 4PY -0.00474 0.00264 -0.00149 0.00455 0.00247 138 4PZ 0.00348 0.00578 -0.00386 0.01117 0.00022 139 5PX -0.00863 -0.01930 0.00562 -0.03159 0.00587 140 5PY 0.01898 -0.01336 -0.00127 -0.01924 -0.01293 141 5PZ -0.00416 -0.02731 0.01027 -0.04680 0.00325 142 6PX -0.00430 0.00669 0.00639 -0.01114 -0.01023 143 6PY 0.00337 0.00117 -0.00807 -0.00673 -0.00088 144 6PZ 0.00184 0.00744 -0.00463 -0.01645 0.00662 145 7D 0 -0.14529 -0.06637 0.00663 -0.24513 0.16208 146 7D+1 -0.07791 0.01497 -0.07280 0.05291 0.33694 147 7D-1 -0.07944 -0.01628 -0.00512 0.03812 0.16075 148 7D+2 -0.12491 0.04848 0.02305 0.06033 0.00293 149 7D-2 -0.14960 0.02189 -0.03151 0.12636 0.11157 150 8D 0 -0.04654 -0.02124 0.00109 -0.07991 0.05274 151 8D+1 -0.02459 0.00474 -0.02445 0.01779 0.10990 152 8D-1 -0.02516 -0.00568 -0.00144 0.01152 0.05123 153 8D+2 -0.04007 0.01582 0.00746 0.02041 -0.00009 154 8D-2 -0.04823 0.00634 -0.01155 0.04082 0.03710 155 8 C 1S 0.00250 -0.00240 -0.01080 -0.00028 -0.01027 156 2S -0.00170 0.00496 0.02259 0.00056 0.01935 157 3S -0.01532 0.01074 0.04935 0.00133 0.04569 158 4PX 0.00615 0.01587 0.00799 -0.01027 0.00491 159 4PY -0.01050 0.01435 0.02822 -0.00514 0.02926 160 4PZ -0.00097 0.01514 -0.02292 -0.01542 -0.01370 161 5PX -0.01035 -0.00832 -0.00433 -0.00619 -0.00371 162 5PY -0.00496 -0.00314 0.00507 -0.00344 0.01587 163 5PZ 0.00923 -0.00951 0.00523 -0.00841 -0.00343 164 9 O 1S -0.00106 0.00037 0.00170 0.00007 0.00147 165 2S 0.00292 -0.00111 -0.00495 -0.00017 -0.00543 166 3S 0.00343 -0.00142 -0.00710 -0.00040 -0.00127 167 4PX -0.00517 -0.03043 -0.02041 0.02042 -0.00809 168 4PY 0.01242 -0.01764 -0.01345 0.01132 -0.02245 169 4PZ -0.00022 -0.03045 0.03088 0.03082 0.01252 170 5PX 0.00131 -0.01512 -0.00838 0.01196 -0.00225 171 5PY 0.00279 -0.00861 -0.00519 0.00667 -0.00891 172 5PZ -0.00153 -0.01608 0.01366 0.01779 0.00399 71 72 73 74 75 O O O O V EIGENVALUES -- -0.25234 -0.21891 -0.20608 -0.15183 -0.09524 1 1 Cu 1S 0.00000 0.00092 0.00034 -0.00420 0.00174 2 2S 0.10575 0.28853 -0.09486 -0.18152 0.02365 3 3S 0.06191 0.09958 -0.02619 -0.08721 0.07681 4 4PX 0.00181 -0.00097 -0.02337 -0.00083 -0.00594 5 4PY 0.00354 0.01488 0.00067 0.01098 -0.03509 6 4PZ 0.00774 0.00143 0.00368 -0.00521 0.03795 7 5PX 0.00099 0.01551 0.06622 -0.00358 0.03253 8 5PY -0.00405 -0.01855 -0.01815 -0.08679 0.12152 9 5PZ -0.01942 0.01401 -0.02059 -0.00984 -0.14340 10 6PX -0.00692 0.00081 -0.01146 -0.05221 0.00733 11 6PY -0.00626 0.02281 -0.00335 0.00537 0.02293 12 6PZ -0.00164 0.00078 -0.01608 -0.04305 -0.03127 13 7D 0 0.00490 0.05575 -0.02889 0.01071 -0.09624 14 7D+1 -0.09441 0.04909 0.08294 -0.01675 -0.00367 15 7D-1 -0.01794 0.03106 -0.05250 0.02316 0.00405 16 7D+2 -0.00331 0.03347 0.03928 0.01925 -0.02289 17 7D-2 0.11828 0.02845 0.09843 0.00648 -0.00430 18 8D 0 0.00094 0.01739 -0.00931 0.00426 -0.02768 19 8D+1 -0.02929 0.01813 0.02603 -0.00573 -0.00180 20 8D-1 -0.00426 0.01399 -0.01767 0.00470 0.00141 21 8D+2 -0.00197 0.00917 0.01486 0.00730 -0.00828 22 8D-2 0.03723 0.01145 0.03168 0.00160 -0.00018 23 2 Cu 1S -0.00317 0.00001 0.00007 0.00029 0.01255 24 2S 0.08572 0.00124 0.13851 0.00341 0.28442 25 3S -0.17747 0.00086 -0.04127 0.00671 0.02119 26 4PX 0.01897 -0.02614 -0.04397 0.01375 0.00312 27 4PY -0.01500 -0.01656 0.03095 0.00705 -0.05117 28 4PZ -0.00641 -0.03893 0.01648 0.02098 0.01919 29 5PX -0.05227 0.06493 0.11616 -0.04622 0.00118 30 5PY 0.06766 0.04083 -0.06414 -0.02475 0.23180 31 5PZ 0.00617 0.09725 -0.05113 -0.06920 -0.09757 32 6PX 0.01142 -0.01904 0.03848 -0.06594 0.07444 33 6PY 0.03440 -0.01137 -0.00287 -0.03814 0.06388 34 6PZ -0.02287 -0.02804 -0.02512 -0.09404 -0.07243 35 7D 0 -0.15727 -0.16304 0.06249 0.02295 0.00156 36 7D+1 -0.09184 0.05298 -0.05124 -0.03398 -0.01750 37 7D-1 -0.05709 -0.00782 -0.00502 0.03757 -0.01345 38 7D+2 -0.10877 0.06439 0.08429 -0.04367 0.00580 39 7D-2 -0.20004 0.07101 0.10450 0.00737 0.01345 40 8D 0 -0.05125 -0.05425 0.02085 0.00590 0.00055 41 8D+1 -0.02931 0.01637 -0.01922 -0.00913 -0.00650 42 8D-1 -0.01898 -0.00062 -0.00299 0.00985 -0.00611 43 8D+2 -0.03613 0.01973 0.02865 -0.01165 0.00096 44 8D-2 -0.06508 0.02449 0.03586 0.00216 0.00574 45 3 Cu 1S 0.00002 -0.00087 0.00035 0.00475 0.00167 46 2S 0.10791 -0.28341 -0.09704 0.19351 0.01957 47 3S 0.06331 -0.09718 -0.02758 0.09849 0.07741 48 4PX -0.00670 0.00654 -0.01333 -0.00020 -0.02244 49 4PY -0.00129 -0.01129 0.00677 -0.01269 -0.04467 50 4PZ -0.00528 0.00708 0.01818 0.00528 0.01481 51 5PX 0.01741 -0.00117 0.05186 -0.03662 0.09421 52 5PY 0.00440 0.02696 -0.02680 0.06547 0.15540 53 5PZ 0.00582 0.00678 -0.04060 -0.05529 -0.05697 54 6PX 0.00010 0.00739 0.00985 -0.01357 0.02301 55 6PY -0.00186 -0.01710 0.00905 -0.04521 0.03343 56 6PZ 0.01011 0.01300 0.01441 -0.05134 -0.00931 57 7D 0 0.05081 -0.03006 0.11590 -0.00288 0.02994 58 7D+1 -0.05606 -0.04656 -0.00247 0.00607 -0.01872 59 7D-1 -0.09693 -0.05091 0.01220 -0.00929 -0.03565 60 7D+2 0.06511 -0.02742 -0.06767 -0.03416 -0.03802 61 7D-2 0.06476 -0.04623 0.05941 -0.00390 -0.07752 62 8D 0 0.01635 -0.01258 0.03774 0.00012 0.00861 63 8D+1 -0.01638 -0.01911 -0.00279 0.00413 -0.00477 64 8D-1 -0.03088 -0.01561 0.00502 -0.00385 -0.01232 65 8D+2 0.02085 -0.00998 -0.02138 -0.00985 -0.01073 66 8D-2 0.01934 -0.01381 0.01965 -0.00302 -0.02213 67 4 Cu 1S 0.00080 0.00225 0.00089 0.01391 -0.00509 68 2S -0.01788 0.20370 0.04877 0.21029 -0.13829 69 3S 0.04051 0.00182 0.02305 0.16352 -0.03897 70 4PX -0.00535 -0.00231 -0.03835 -0.00129 0.00894 71 4PY -0.02616 -0.02238 0.00068 0.04972 0.02124 72 4PZ 0.00328 -0.01616 0.03288 -0.02463 0.01413 73 5PX 0.00408 0.00817 0.10421 0.00580 -0.03651 74 5PY 0.04528 0.03146 -0.03143 -0.18476 -0.03613 75 5PZ -0.02566 0.06006 -0.09508 0.08491 -0.06728 76 6PX -0.00303 0.02039 -0.00362 0.05381 -0.06201 77 6PY 0.00970 0.02669 0.02932 0.20234 -0.01540 78 6PZ -0.01444 0.02576 0.02004 0.02157 -0.01744 79 7D 0 -0.10166 0.10250 -0.16923 0.06444 0.04537 80 7D+1 0.03140 0.06829 0.08535 0.04603 -0.02585 81 7D-1 0.01779 -0.00233 -0.00277 0.07239 0.03469 82 7D+2 -0.11978 0.11131 -0.01501 0.05687 0.09014 83 7D-2 0.26020 0.00859 0.03755 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0.02978 0.02707 104 7D+2 0.12755 0.11710 0.03404 0.00257 0.04061 105 7D-2 0.43414 0.01244 0.02969 0.04363 0.02347 106 8D 0 0.07643 -0.03558 0.00307 -0.01840 0.00831 107 8D+1 -0.03351 0.02836 -0.01022 -0.00098 0.00201 108 8D-1 -0.04475 -0.02975 0.00189 0.00950 0.00720 109 8D+2 0.04313 0.03796 0.01235 -0.00046 0.01083 110 8D-2 0.14648 0.00430 0.00402 0.01237 0.00713 111 6 Cu 1S 0.00076 -0.00225 0.00083 -0.01415 -0.00462 112 2S -0.01449 -0.20556 0.04511 -0.21843 -0.13216 113 3S 0.03594 -0.00259 0.01986 -0.16825 -0.03741 114 4PX 0.00468 -0.01932 -0.04404 -0.00172 -0.01601 115 4PY -0.01989 0.00766 -0.00200 -0.05013 0.00815 116 4PZ 0.01662 -0.01637 0.02412 0.02136 -0.02140 117 5PX 0.00516 0.05474 0.13465 -0.00010 0.05510 118 5PY 0.04488 0.01028 -0.01447 0.18533 0.01060 119 5PZ -0.01999 0.03504 -0.05042 -0.08067 0.06293 120 6PX 0.00667 0.02291 -0.02828 0.06809 -0.01109 121 6PY 0.01602 -0.00019 0.01395 -0.13051 0.02359 122 6PZ -0.00034 0.03577 -0.01564 0.15690 0.05623 123 7D 0 0.20072 -0.01897 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0.02697 0.01743 0.05479 0.02265 113 3S -0.07800 0.14751 0.31241 0.24017 0.26014 114 4PX 0.02231 0.03284 -0.00419 -0.01289 0.03027 115 4PY 0.00085 0.05230 -0.01520 0.01029 -0.00987 116 4PZ -0.00056 0.03605 -0.01788 0.01686 -0.00365 117 5PX -0.05388 -0.12885 0.08266 -0.02781 -0.14531 118 5PY -0.03802 -0.26447 0.05357 -0.03492 0.06890 119 5PZ -0.02521 -0.16160 0.18707 -0.07015 0.05785 120 6PX -0.00022 -0.17315 -0.00823 -0.38567 -0.10357 121 6PY -0.04839 -0.33612 0.20599 -0.15705 0.07740 122 6PZ -0.03458 -0.13937 0.04644 -0.29434 0.16257 123 7D 0 -0.00824 0.02462 0.01373 0.00355 -0.01948 124 7D+1 0.01597 0.00201 0.03457 0.06468 -0.05081 125 7D-1 -0.02460 -0.00267 0.07231 -0.03874 0.03846 126 7D+2 0.03649 0.01897 0.04936 -0.02195 0.00741 127 7D-2 0.03247 0.01915 0.02212 -0.06231 -0.01907 128 8D 0 -0.00210 -0.00034 0.00623 0.00395 -0.00358 129 8D+1 0.00110 -0.00120 0.01002 0.01022 -0.01188 130 8D-1 -0.00623 0.00355 0.01684 -0.00694 0.00824 131 8D+2 0.01289 0.00132 0.01169 -0.00838 -0.00060 132 8D-2 0.01126 0.00746 0.00860 -0.01183 -0.00443 133 7 Cu 1S -0.00720 0.00466 0.00046 -0.00329 -0.00014 134 2S 0.00417 0.05411 0.00644 -0.09702 -0.00118 135 3S -0.05491 0.31129 0.03132 -0.30079 0.00963 136 4PX -0.05378 0.01924 0.02382 0.00836 -0.02104 137 4PY -0.00861 -0.01625 0.01208 -0.01703 -0.01183 138 4PZ 0.04007 -0.01463 0.03129 0.00284 -0.03047 139 5PX 0.26211 -0.06526 -0.04267 -0.06783 0.11528 140 5PY 0.00884 0.00733 -0.02249 0.05571 0.06496 141 5PZ -0.18342 0.05881 -0.04965 0.01776 0.16689 142 6PX 0.36055 -0.17893 0.00264 -0.20292 0.11576 143 6PY -0.06998 0.00655 0.01233 0.07584 0.05722 144 6PZ -0.21855 0.11806 0.04274 0.11005 0.17688 145 7D 0 -0.00686 -0.00325 -0.06606 0.02044 -0.00519 146 7D+1 -0.00474 0.01534 0.01815 0.02281 0.03215 147 7D-1 0.01823 0.02849 0.01018 0.02389 -0.04646 148 7D+2 0.01185 -0.00037 0.01939 0.01545 0.04294 149 7D-2 -0.02392 -0.03980 0.02901 0.01599 -0.01690 150 8D 0 -0.00212 -0.00476 -0.01915 0.00232 -0.00328 151 8D+1 -0.00065 -0.00014 0.00585 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0.02118 0.01833 -0.04995 0.00366 172 5PZ -0.03027 0.03234 0.04345 -0.09431 0.00867 86 87 88 89 90 V V V V V EIGENVALUES -- 0.02037 0.02916 0.03065 0.03569 0.03946 1 1 Cu 1S -0.00164 0.00151 -0.00097 0.00085 -0.00145 2 2S -0.10377 0.00098 -0.06254 0.01358 -0.07846 3 3S -0.66093 0.11304 -0.58259 -0.02883 -0.96949 4 4PX -0.00914 -0.00559 0.01854 0.02194 0.02373 5 4PY 0.00679 -0.01089 0.01643 0.00973 -0.00616 6 4PZ 0.00856 0.00376 0.00288 -0.01936 -0.00030 7 5PX 0.07541 0.02549 -0.11077 -0.11417 -0.04187 8 5PY 0.01961 0.04051 -0.05143 -0.04525 0.07324 9 5PZ -0.04137 0.02125 0.04460 0.09175 0.04691 10 6PX 0.37040 0.13417 -0.27058 -1.07394 0.45472 11 6PY 0.85850 0.11086 0.22569 0.23514 0.11159 12 6PZ -0.07232 0.46019 0.70745 0.10083 0.71670 13 7D 0 0.03370 -0.04993 -0.03758 -0.00848 -0.00352 14 7D+1 -0.00777 0.01168 -0.01223 0.01087 -0.03523 15 7D-1 -0.01546 -0.01918 -0.02705 0.01805 -0.00811 16 7D+2 0.02436 0.00604 0.02163 0.04709 -0.03284 17 7D-2 -0.03323 -0.04191 0.02443 0.00315 -0.01503 18 8D 0 0.00907 -0.01158 -0.00717 0.00181 0.00101 19 8D+1 -0.00425 0.00132 -0.00289 0.00018 -0.01116 20 8D-1 -0.00763 -0.00525 -0.00844 0.00293 -0.00348 21 8D+2 0.00817 0.00017 0.00654 0.00757 -0.00771 22 8D-2 -0.00655 -0.00729 0.00324 0.00001 -0.00747 23 2 Cu 1S -0.00334 0.00363 0.00046 0.00350 -0.00006 24 2S -0.08400 0.16018 0.14380 -0.06396 0.00787 25 3S -0.50623 2.08319 2.14033 -1.12613 -0.13051 26 4PX 0.01608 0.00924 0.01501 -0.00193 -0.00436 27 4PY 0.01521 -0.01354 0.00985 -0.00844 0.00003 28 4PZ -0.01726 -0.00075 -0.01450 0.00532 0.00360 29 5PX -0.01617 -0.10848 -0.09563 0.00031 0.05482 30 5PY 0.04560 -0.02341 -0.11340 0.11527 -0.00616 31 5PZ -0.00978 0.08384 0.11345 -0.05237 -0.03799 32 6PX 0.35087 -0.27128 -0.21840 0.61556 -0.63790 33 6PY 0.51682 0.42429 -0.05670 0.68627 0.32517 34 6PZ -0.45222 0.01565 0.18322 -0.71921 0.24117 35 7D 0 -0.00454 -0.00202 0.00615 0.01370 0.02474 36 7D+1 0.00605 -0.00111 0.03327 0.03717 0.05502 37 7D-1 0.04685 0.01843 0.01214 0.02655 -0.00953 38 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-0.03355 58 7D+1 -0.01648 -0.02438 -0.04313 -0.01235 -0.01013 59 7D-1 0.03416 0.01811 -0.01246 0.03815 -0.03408 60 7D+2 0.00846 -0.04142 -0.01664 0.01836 -0.00044 61 7D-2 0.01962 -0.04508 -0.00181 -0.00622 -0.01073 62 8D 0 -0.00881 -0.00105 0.00520 0.00250 -0.01307 63 8D+1 -0.00834 -0.00606 -0.01160 -0.00213 -0.00478 64 8D-1 0.00787 0.00139 -0.00058 0.00624 -0.00721 65 8D+2 0.00188 -0.00945 -0.00464 0.00486 0.00061 66 8D-2 0.00792 -0.00923 0.00079 0.00104 -0.00233 67 4 Cu 1S 0.00070 -0.00483 0.00000 0.00194 -0.00037 68 2S 0.07819 -0.10557 0.03261 0.04947 -0.07042 69 3S 1.10694 -1.02402 0.80716 0.13686 -0.79864 70 4PX 0.01537 0.02009 0.00983 0.01230 -0.00367 71 4PY -0.00839 0.00638 -0.00876 -0.00328 0.01444 72 4PZ 0.02295 0.01936 -0.00001 -0.01915 -0.00421 73 5PX -0.05598 -0.07912 -0.03485 -0.05952 0.06956 74 5PY 0.11391 -0.07172 0.03942 0.06869 -0.01874 75 5PZ -0.15651 -0.01157 0.02857 0.09178 0.09569 76 6PX 0.07891 -0.07180 0.24793 -0.22704 0.35623 77 6PY 0.20756 -0.16382 -0.26870 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2S -0.05107 -0.02679 0.01422 -0.05074 -0.00520 157 3S -0.16887 -0.00666 0.04238 -0.14514 0.13860 158 4PX 0.05726 0.06770 0.02763 0.10165 -0.03960 159 4PY -0.05773 -0.05112 0.00069 -0.08035 0.01491 160 4PZ -0.00904 -0.02274 -0.02157 -0.02937 0.01943 161 5PX 0.05638 0.06762 0.02252 0.12569 -0.01241 162 5PY -0.08018 0.00277 0.00846 -0.04512 0.09101 163 5PZ -0.00293 -0.04806 -0.02025 -0.06408 -0.02784 164 9 O 1S -0.00878 0.01142 0.00044 -0.00016 0.00363 165 2S 0.02733 -0.03316 -0.00139 -0.00084 -0.01394 166 3S 0.03269 -0.04715 0.00245 0.00863 0.00041 167 4PX -0.03193 -0.03026 -0.01676 -0.03656 0.00978 168 4PY 0.04798 0.02833 0.01110 0.03116 -0.00758 169 4PZ -0.00103 0.00766 0.00789 0.01095 -0.00510 170 5PX -0.03226 -0.02991 -0.01485 -0.04601 0.00882 171 5PY 0.02909 0.03354 0.00482 0.03434 -0.00932 172 5PZ 0.00724 0.00616 0.00920 0.01597 -0.00317 91 92 93 94 95 V V V V V EIGENVALUES -- 0.04208 0.04337 0.04599 0.05503 0.05637 1 1 Cu 1S 0.00148 -0.00131 -0.00185 -0.00025 0.00031 2 2S 0.13081 -0.01708 -0.06576 -0.03023 0.03865 3 3S 2.12966 -0.41489 -0.72323 -0.37037 0.89941 4 4PX -0.00096 0.02027 0.00064 0.00408 0.00753 5 4PY -0.03734 0.01127 0.00210 0.01023 -0.01506 6 4PZ -0.01195 0.01700 0.03599 -0.01727 -0.02441 7 5PX -0.03294 -0.09579 0.01135 -0.01580 -0.02212 8 5PY 0.06416 -0.07121 0.00977 -0.03866 0.03655 9 5PZ -0.02121 -0.07061 -0.18934 0.09090 0.12183 10 6PX -0.20447 1.36946 -0.80791 -0.25647 -0.79160 11 6PY -0.41639 -0.08941 0.82609 -0.94977 0.59395 12 6PZ -1.00720 -0.96074 -0.35393 1.19390 -0.50272 13 7D 0 0.00001 0.00681 0.00846 -0.02491 0.02261 14 7D+1 -0.01702 0.00223 0.00871 0.00846 0.02924 15 7D-1 0.01859 0.02485 0.01336 0.00778 -0.02343 16 7D+2 -0.00908 -0.02198 0.03053 -0.01471 -0.00163 17 7D-2 0.00864 -0.04116 0.01465 0.00581 0.00307 18 8D 0 -0.00304 -0.00020 0.00107 -0.00018 0.00520 19 8D+1 0.00070 -0.00164 -0.00002 0.00062 0.00403 20 8D-1 0.01160 0.00292 -0.00125 0.00144 -0.00059 21 8D+2 -0.00789 -0.00546 0.00358 -0.00144 -0.00486 22 8D-2 0.00361 -0.00648 0.00198 0.00024 -0.00077 23 2 Cu 1S -0.00002 0.00010 0.00013 0.00450 0.00264 24 2S 0.00124 -0.00070 -0.00164 0.02741 0.02241 25 3S 0.02888 -0.01219 -0.02946 -0.19775 0.32889 26 4PX 0.01659 -0.00304 -0.01323 -0.01055 -0.04671 27 4PY 0.01027 -0.00166 -0.00884 -0.02490 0.04322 28 4PZ 0.02415 -0.00469 -0.01922 0.01919 0.01303 29 5PX -0.11639 0.06223 0.07979 0.10239 0.33923 30 5PY -0.07227 0.03787 0.05558 0.21063 -0.33203 31 5PZ -0.16511 0.09103 0.11649 -0.16905 -0.08914 32 6PX -0.89350 -0.59445 0.64415 0.66386 2.94782 33 6PY -0.59286 -0.35826 0.43682 1.92216 -1.92118 34 6PZ -1.32443 -0.93204 0.89079 -1.35109 -1.10569 35 7D 0 0.00535 0.01218 -0.00520 0.00122 -0.00183 36 7D+1 0.01759 0.01771 0.01301 0.00570 0.01078 37 7D-1 -0.03416 -0.03451 -0.01691 0.03257 0.00918 38 7D+2 0.02661 0.02575 0.01743 0.02315 -0.00266 39 7D-2 -0.01787 -0.02177 -0.00544 -0.02080 -0.01104 40 8D 0 0.00343 0.00322 -0.00017 0.00031 -0.00199 41 8D+1 0.00555 0.00538 0.00201 0.00278 0.00446 42 8D-1 -0.01169 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0.01756 102 7D+1 -0.01653 -0.01738 0.01560 -0.01892 0.00074 103 7D-1 0.02928 0.00105 -0.01066 0.00692 0.01256 104 7D+2 -0.02324 -0.02280 0.02051 0.02694 0.02497 105 7D-2 0.01565 -0.02657 0.00837 0.01271 0.01832 106 8D 0 0.00177 0.01672 -0.00178 0.00041 0.00694 107 8D+1 -0.00457 -0.00547 0.00178 0.00033 0.00439 108 8D-1 0.00684 0.00125 -0.00216 0.00188 0.00008 109 8D+2 -0.00652 -0.00740 0.00256 0.00156 0.00254 110 8D-2 0.00233 -0.00714 -0.00042 -0.00028 0.01066 111 6 Cu 1S -0.00096 0.00110 -0.00424 0.00000 0.00005 112 2S 0.08506 0.10030 -0.05639 0.01282 -0.01000 113 3S 1.20165 1.67797 -0.04672 0.56153 -0.53989 114 4PX 0.00683 -0.02827 -0.00712 -0.00238 -0.02061 115 4PY -0.02801 0.00477 -0.00329 0.00286 -0.00786 116 4PZ 0.00103 0.02603 -0.01464 0.00159 -0.00419 117 5PX -0.05051 0.24870 0.08801 0.06046 0.15246 118 5PY 0.23994 0.03788 0.03344 0.03541 -0.02263 119 5PZ 0.00876 -0.00886 0.15450 0.03713 -0.02352 120 6PX 0.11333 1.09235 0.80601 0.81688 -0.54169 121 6PY 0.74058 0.19951 0.99133 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-0.01716 7 5PX 0.14778 -0.09278 0.01218 0.14663 0.05451 8 5PY 0.12930 0.11746 -0.13971 0.04018 -0.11680 9 5PZ -0.14439 -0.07235 -0.07803 0.31214 0.10912 10 6PX -1.35557 0.12370 0.55468 -0.85531 1.23502 11 6PY -1.62829 -1.51089 0.09710 0.11447 -1.13734 12 6PZ 1.68153 0.79805 0.29318 -1.21354 -0.75497 13 7D 0 -0.04969 -0.00713 0.00077 0.01349 0.00274 14 7D+1 0.02571 -0.01366 -0.01453 0.00704 -0.00840 15 7D-1 -0.00180 -0.01478 -0.01592 0.02751 0.00521 16 7D+2 -0.02508 -0.00598 -0.00196 0.01783 -0.00592 17 7D-2 0.00492 0.00978 -0.01193 0.01075 -0.01184 18 8D 0 -0.00819 0.00035 -0.00174 0.00338 0.00020 19 8D+1 0.00325 -0.00255 -0.00371 0.00116 0.00025 20 8D-1 -0.00004 -0.00185 -0.00295 0.00752 -0.00084 21 8D+2 -0.00430 -0.00267 0.00382 0.00256 0.00001 22 8D-2 0.00186 0.00084 -0.00015 0.00406 -0.00265 23 2 Cu 1S 0.00003 0.00056 0.00087 -0.00005 0.00007 24 2S 0.00100 -0.10345 -0.03820 0.00001 -0.02739 25 3S 0.00619 -1.56571 -0.27812 0.00959 -0.51847 26 4PX -0.01980 0.02594 0.03922 0.03088 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-0.00122 -0.00050 67 4 Cu 1S -0.00167 0.00078 -0.00256 -0.00079 -0.00090 68 2S -0.09667 0.00581 -0.01352 0.02901 -0.05873 69 3S -1.53930 -0.19745 -0.54555 0.59538 -0.45653 70 4PX -0.00335 -0.00615 0.01328 -0.01678 0.03648 71 4PY 0.01537 0.00686 -0.01651 0.00866 -0.01255 72 4PZ 0.01530 0.04746 -0.02423 -0.02018 0.02449 73 5PX 0.05575 0.04912 -0.05013 0.04396 -0.22095 74 5PY -0.04985 0.03020 0.16700 -0.11870 0.06088 75 5PZ -0.01824 -0.24997 0.17586 0.03838 -0.16425 76 6PX -0.02638 0.86535 -1.27187 -1.74548 -2.00023 77 6PY -1.43226 -1.32141 -0.51120 0.99710 0.62502 78 6PZ -0.51113 -0.98968 -0.26334 0.94589 1.67192 79 7D 0 0.00632 -0.03064 0.04069 -0.03932 -0.01115 80 7D+1 0.00831 -0.00023 -0.01070 -0.00190 -0.00897 81 7D-1 0.02931 -0.00186 0.00595 -0.03164 -0.01983 82 7D+2 0.02348 -0.02103 0.02317 -0.03315 0.02403 83 7D-2 -0.03494 0.00462 0.02292 -0.00452 -0.01909 84 8D 0 0.00277 -0.00525 0.01245 -0.00701 0.00110 85 8D+1 -0.00129 0.00122 -0.00459 -0.00002 -0.00208 86 8D-1 0.00576 -0.00367 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-0.00382 -0.00243 -0.00516 111 6 Cu 1S 0.00074 -0.00008 0.00133 -0.00135 0.00105 112 2S 0.00855 0.07152 0.04201 -0.01075 -0.00998 113 3S 0.46773 0.31086 1.24951 0.07385 0.62132 114 4PX 0.01603 -0.00937 -0.01912 -0.03000 -0.01655 115 4PY -0.01656 0.02407 0.00806 0.01470 0.01137 116 4PZ -0.00927 0.03101 0.00662 0.00096 0.00996 117 5PX -0.09341 0.01158 0.17010 0.24032 0.16644 118 5PY 0.08891 -0.10990 -0.05996 -0.10248 -0.07398 119 5PZ 0.08859 -0.32530 0.01388 0.02119 0.02950 120 6PX -3.76851 -0.38557 3.74279 -2.97407 -4.40090 121 6PY 0.72996 0.85495 -2.83743 1.35837 1.71673 122 6PZ 1.27723 2.70219 5.49212 -1.47082 -0.79548 123 7D 0 0.01272 0.02807 0.03123 0.01251 0.00074 124 7D+1 -0.00742 0.01266 0.02659 0.03349 -0.00455 125 7D-1 0.02335 0.01469 -0.01917 -0.03211 0.01601 126 7D+2 0.00091 -0.02812 -0.00422 -0.02025 -0.00329 127 7D-2 -0.00461 -0.02998 0.01599 0.00288 -0.02475 128 8D 0 0.00231 -0.00122 0.00520 0.00531 0.00724 129 8D+1 -0.00308 0.00044 0.00704 0.01293 -0.00113 130 8D-1 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-0.00624 16 7D+2 -0.00844 0.00881 -0.03614 0.01853 0.03073 17 7D-2 -0.00962 -0.02925 0.01136 0.01508 -0.01164 18 8D 0 0.00552 -0.00285 0.00356 0.00450 0.00428 19 8D+1 -0.00234 0.00396 -0.00180 0.00225 -0.00081 20 8D-1 0.00256 -0.00036 0.00041 0.00457 -0.00194 21 8D+2 -0.00153 0.00058 -0.00317 0.00157 0.00328 22 8D-2 -0.00382 -0.00463 0.00132 0.00349 -0.00114 23 2 Cu 1S 0.00000 -0.00293 -0.00505 0.00036 -0.00880 24 2S 0.00038 -0.01083 -0.06645 0.00501 -0.09098 25 3S 0.01595 0.21090 -1.19690 0.10156 -1.56002 26 4PX 0.01455 0.01228 0.02219 0.00658 0.00619 27 4PY 0.00881 -0.03749 0.02099 0.00208 0.04935 28 4PZ 0.02293 0.00647 -0.02273 0.01344 -0.02394 29 5PX -0.11621 -0.07194 -0.15157 -0.12085 -0.07569 30 5PY -0.07234 0.29833 -0.17050 -0.05436 -0.51600 31 5PZ -0.18100 -0.06908 0.16039 -0.20552 0.25311 32 6PX 5.22254 3.14918 0.94419 0.43738 0.37691 33 6PY 3.46534 -3.14134 0.72179 0.23254 2.03804 34 6PZ 8.09161 -0.97831 -0.80971 0.83494 -1.09114 35 7D 0 0.01959 -0.01563 -0.03341 -0.00002 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1.26504 -1.60809 56 6PZ -2.23243 0.65008 0.88936 0.03130 0.19804 57 7D 0 0.01196 -0.01127 -0.01761 -0.01267 -0.02054 58 7D+1 -0.01205 0.00732 0.01897 -0.01040 -0.01332 59 7D-1 -0.00029 0.03027 -0.03265 -0.00776 0.03165 60 7D+2 -0.00217 -0.01017 0.00126 -0.03929 0.02095 61 7D-2 0.00211 -0.01196 0.01332 -0.00810 0.03053 62 8D 0 0.00621 -0.00102 -0.00233 -0.00245 -0.00242 63 8D+1 -0.00214 0.00067 0.00172 -0.00454 -0.00246 64 8D-1 -0.00037 0.00401 -0.00319 -0.00162 0.00335 65 8D+2 -0.00406 -0.00370 0.00140 -0.00465 0.00131 66 8D-2 -0.00070 -0.00355 0.00214 -0.00353 0.00357 67 4 Cu 1S 0.00011 0.00089 -0.00400 0.00190 0.00670 68 2S -0.00797 0.01525 -0.06825 0.09671 0.08774 69 3S -0.25606 -0.00094 -0.42374 2.33011 0.97980 70 4PX 0.01931 0.01592 -0.02496 -0.02031 0.00553 71 4PY -0.00433 0.02237 -0.02946 0.02474 0.01637 72 4PZ -0.02231 0.02274 0.00927 -0.04495 -0.01771 73 5PX -0.17520 -0.13419 0.24182 0.12867 0.01132 74 5PY -0.01363 -0.22859 0.26405 -0.28033 -0.16277 75 5PZ 0.18455 -0.15406 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154 8D-2 0.00352 0.00234 0.00335 -0.00700 0.00137 155 8 C 1S 0.00092 0.03715 -0.04980 0.00204 0.03418 156 2S -0.00196 -0.07871 0.09007 -0.00344 -0.07025 157 3S -0.01243 -0.38112 0.67724 -0.02895 -0.46899 158 4PX -0.00044 0.00800 -0.00169 -0.14827 0.09569 159 4PY -0.00247 -0.04777 0.06905 -0.08827 -0.09026 160 4PZ 0.00043 0.02110 -0.04638 -0.20988 -0.02998 161 5PX -0.02856 -0.01546 -0.01204 -0.22900 0.05344 162 5PY -0.01345 -0.15677 0.12917 -0.13879 -0.12726 163 5PZ -0.04160 0.08130 -0.07059 -0.32966 0.01591 164 9 O 1S 0.00021 -0.01403 0.00638 -0.00033 -0.00085 165 2S -0.00076 0.04262 -0.01449 0.00108 -0.00048 166 3S 0.00038 0.06130 -0.05811 0.00221 0.01183 167 4PX -0.00644 0.01559 0.00175 0.04702 -0.05622 168 4PY -0.00038 0.03140 -0.04058 0.02945 0.02915 169 4PZ -0.00685 -0.02689 0.02119 0.06461 0.02804 170 5PX -0.00031 0.01261 0.00214 0.07358 -0.04731 171 5PY 0.00331 0.03085 -0.07102 0.04602 0.05669 172 5PZ -0.00057 -0.02474 0.03599 0.10343 0.01050 111 112 113 114 115 V V V V V EIGENVALUES -- 0.18853 0.21695 0.22318 0.22501 0.23005 1 1 Cu 1S 0.00840 0.00226 -0.00724 0.01598 -0.00497 2 2S 0.04858 0.03958 -0.04062 0.09926 -0.09425 3 3S 0.62150 0.60593 0.53799 0.79969 -2.68495 4 4PX 0.02183 0.03969 0.04511 0.03712 -0.02324 5 4PY 0.02639 0.00272 0.00164 -0.00318 -0.03820 6 4PZ -0.01100 0.01383 -0.02747 0.04536 -0.05169 7 5PX -0.30007 -0.62816 -1.10103 -0.79284 0.28791 8 5PY -0.39109 0.01061 -0.18162 0.18573 0.70928 9 5PZ 0.15208 -0.16048 0.57699 -0.75156 1.09492 10 6PX 0.07881 0.87220 1.85018 0.53366 0.21448 11 6PY 0.27958 -0.49965 -0.04187 -0.46501 0.70358 12 6PZ -0.46056 -0.13930 -1.01248 0.64957 0.02163 13 7D 0 -0.00985 -0.01705 -0.10053 0.07520 -0.01963 14 7D+1 0.00567 0.02818 0.05460 0.07217 -0.04075 15 7D-1 -0.02417 -0.00047 -0.01286 0.03335 -0.03113 16 7D+2 -0.03665 0.01063 0.05076 0.04285 0.01456 17 7D-2 0.05417 0.02291 0.06276 0.04054 0.00957 18 8D 0 -0.00326 -0.00426 -0.03018 0.00576 -0.01500 19 8D+1 0.00318 0.00451 0.01584 0.00668 0.00303 20 8D-1 0.00164 -0.00090 -0.00446 0.00109 -0.01623 21 8D+2 -0.00558 0.00966 0.01174 0.00818 -0.00470 22 8D-2 0.00461 0.00377 0.01931 0.01647 0.00371 23 2 Cu 1S 0.00041 -0.00587 -0.00148 -0.02392 -0.00821 24 2S 0.00256 -0.05591 -0.00439 -0.07298 0.06520 25 3S 0.02868 -1.78988 0.18715 3.52950 5.64004 26 4PX -0.00375 0.04199 -0.06079 -0.05159 0.04750 27 4PY -0.00184 -0.04314 -0.03715 0.04566 -0.02673 28 4PZ -0.00470 -0.00934 -0.08906 0.02461 -0.01733 29 5PX 0.01072 -0.83235 0.99809 0.76565 -0.94646 30 5PY 0.00107 0.96982 0.59359 -1.36345 0.02664 31 5PZ 0.00648 0.14870 1.50604 -0.09851 0.56521 32 6PX -0.20162 1.89789 -1.85908 -1.63613 0.93698 33 6PY -0.11079 -0.75254 -1.13897 0.83657 -1.34709 34 6PZ -0.21835 -0.91240 -2.70916 1.00815 0.00341 35 7D 0 -0.03574 0.00998 0.06684 -0.05208 0.02505 36 7D+1 0.00067 -0.03228 -0.02387 -0.06206 0.03175 37 7D-1 0.01593 -0.02079 -0.00079 -0.01640 0.07351 38 7D+2 -0.00039 0.01468 -0.02321 -0.00294 0.06002 39 7D-2 0.02309 0.03173 -0.03309 -0.05608 -0.01086 40 8D 0 -0.00181 0.00813 0.02430 -0.02458 -0.00300 41 8D+1 -0.00085 -0.00841 -0.00614 -0.02273 -0.00754 42 8D-1 0.00211 0.00324 -0.00604 -0.02123 -0.00649 43 8D+2 -0.00089 0.01525 -0.00573 -0.01826 -0.00067 44 8D-2 0.00158 0.01132 -0.01379 -0.01926 0.00049 45 3 Cu 1S -0.00826 0.00210 0.00795 0.01534 -0.00510 46 2S -0.04746 0.03971 0.04533 0.09443 -0.09677 47 3S -0.56684 0.70085 -0.49837 0.79570 -2.80949 48 4PX -0.00873 0.00608 -0.04189 -0.01674 0.04820 49 4PY -0.01569 -0.02000 -0.00426 -0.03756 0.00405 50 4PZ 0.02812 -0.04009 0.02848 -0.04122 0.05047 51 5PX 0.11837 -0.16447 0.87476 0.12922 -1.08820 52 5PY 0.23852 0.34222 0.14297 0.76601 -0.08998 53 5PZ -0.39738 0.62474 -0.80685 0.77722 -0.85260 54 6PX -0.30472 0.76882 -1.63660 -0.02196 -0.13808 55 6PY -0.35555 -0.70838 0.04209 -0.83394 0.47737 56 6PZ 0.12122 -0.50860 1.20405 -0.45038 -0.59027 57 7D 0 -0.02826 0.04579 -0.11574 0.05175 0.00489 58 7D+1 -0.01022 0.00359 0.03382 0.06101 -0.05562 59 7D-1 0.04874 0.00980 -0.00570 0.06485 -0.01976 60 7D+2 0.02470 -0.01331 0.05579 0.02118 -0.00456 61 7D-2 -0.02666 0.00219 0.03483 0.06135 0.00199 62 8D 0 -0.00417 0.01203 -0.03342 0.01713 0.00593 63 8D+1 -0.00462 -0.00395 0.00752 0.00161 -0.00982 64 8D-1 0.00471 0.00729 -0.00017 0.00205 -0.00722 65 8D+2 0.00296 -0.00132 0.01668 0.00132 -0.02014 66 8D-2 0.00114 0.00078 0.00950 0.01149 -0.00168 67 4 Cu 1S 0.01044 -0.00867 0.00324 0.02444 0.03806 68 2S 0.02213 -0.08269 0.02073 0.13774 0.27687 69 3S -1.86543 -0.24473 -0.38989 -0.67018 0.26328 70 4PX -0.08811 -0.07281 0.00409 0.01318 0.00198 71 4PY -0.00365 -0.01444 0.00164 -0.02527 0.03312 72 4PZ 0.04044 0.01496 -0.01806 -0.03306 0.01710 73 5PX 1.42996 1.13206 -0.15993 0.01912 0.48306 74 5PY 0.25397 0.50699 -0.16796 0.80951 0.34349 75 5PZ -0.44689 -0.39464 0.47879 0.56109 -0.08327 76 6PX -1.94755 -1.91032 0.36935 0.20469 -0.45957 77 6PY 0.34042 0.17972 -0.40909 -1.19397 -0.12545 78 6PZ 1.42769 0.64554 -0.66696 -0.57736 0.44592 79 7D 0 0.05696 0.08110 -0.04968 0.00131 -0.02698 80 7D+1 -0.05574 -0.00325 -0.00110 -0.00301 -0.09038 81 7D-1 -0.00115 -0.01418 0.02486 -0.02376 -0.02179 82 7D+2 0.04136 -0.02261 0.01776 0.01052 -0.05219 83 7D-2 -0.02068 -0.02594 -0.01172 -0.04054 -0.01626 84 8D 0 0.02013 0.02441 -0.01146 0.01303 0.01956 85 8D+1 -0.01831 -0.00260 -0.00100 -0.00236 -0.01054 86 8D-1 -0.00128 -0.00799 0.00802 0.00983 0.00890 87 8D+2 0.00896 0.00514 0.00752 0.02806 0.01103 88 8D-2 -0.01952 -0.01304 -0.00202 -0.03484 -0.03321 89 5 Cu 1S 0.00033 -0.00959 -0.00026 0.00632 0.00198 90 2S 0.00288 -0.04874 -0.00568 -0.03176 -0.11480 91 3S 0.01665 1.30682 -0.03031 -1.37371 -2.47710 92 4PX 0.04113 0.00429 0.00298 -0.03131 -0.06005 93 4PY 0.02610 -0.02890 0.00382 0.03964 0.00434 94 4PZ 0.05690 0.01049 0.00871 0.00374 0.03914 95 5PX -0.59186 -0.21965 -0.03908 0.53861 0.97973 96 5PY -0.37476 0.78601 -0.05808 -1.13485 -0.06101 97 5PZ -0.82470 -0.20799 -0.10291 0.13424 -0.63207 98 6PX 1.09079 -0.15048 0.08146 0.41938 0.04109 99 6PY 0.69201 -1.32348 0.04676 1.04757 -0.67012 100 6PZ 1.55177 0.70393 0.10543 -0.76244 0.26821 101 7D 0 -0.08746 -0.05379 0.01664 0.03310 -0.01848 102 7D+1 0.03918 -0.03809 0.02298 -0.00596 0.06305 103 7D-1 -0.02453 -0.03228 -0.04725 -0.01344 -0.00819 104 7D+2 0.05390 -0.03973 0.02982 0.01549 -0.07015 105 7D-2 0.03139 -0.05646 -0.02706 0.06363 -0.02314 106 8D 0 -0.02062 -0.01552 0.00555 0.02471 0.00180 107 8D+1 0.00934 0.00363 -0.00084 -0.01066 -0.00042 108 8D-1 -0.00581 0.00241 -0.00174 -0.00830 -0.00591 109 8D+2 0.01279 -0.01167 0.00001 0.01939 -0.00416 110 8D-2 0.00719 -0.02452 -0.00186 0.04356 0.00656 111 6 Cu 1S -0.01118 -0.00818 0.00026 0.02273 0.03711 112 2S -0.02880 -0.08007 0.00067 0.12698 0.27561 113 3S 1.82257 -0.32517 0.30853 -0.53107 0.53282 114 4PX 0.07107 -0.03495 -0.01486 0.04152 -0.02545 115 4PY -0.00882 0.00561 -0.00894 -0.00539 0.01461 116 4PZ -0.06623 0.06564 0.00293 0.00953 -0.02278 117 5PX -0.90722 0.57534 0.36965 -0.73896 0.15528 118 5PY 0.09887 0.20312 0.35589 0.26586 0.15677 119 5PZ 1.23257 -1.13289 -0.23126 -0.48666 -0.50508 120 6PX 2.15525 -1.29664 -0.85330 0.99425 -0.47193 121 6PY -0.26327 0.42004 0.07144 -0.65171 -0.10455 122 6PZ -1.19192 1.40498 0.09981 0.53332 0.30468 123 7D 0 0.04237 -0.06467 -0.03038 -0.02816 -0.04839 124 7D+1 0.04032 0.02459 0.01207 -0.02445 -0.04566 125 7D-1 -0.01609 0.00793 -0.01131 0.02255 -0.08199 126 7D+2 -0.06047 0.01057 -0.00388 -0.01609 0.00617 127 7D-2 -0.03408 0.04945 0.05183 -0.00965 -0.03325 128 8D 0 0.02565 -0.02020 -0.01043 -0.01765 -0.02899 129 8D+1 0.01116 -0.00267 0.00335 -0.00968 -0.00344 130 8D-1 -0.00843 0.01228 0.00006 0.03667 0.02124 131 8D+2 -0.01715 0.00435 -0.00156 0.01613 0.01737 132 8D-2 -0.00610 0.01606 0.01249 -0.00851 -0.00498 133 7 Cu 1S 0.00007 -0.00137 -0.00050 -0.00953 0.00575 134 2S 0.00087 -0.00539 -0.00801 -0.15497 -0.00991 135 3S -0.06358 -0.50213 -0.13340 -2.78340 1.41391 136 4PX -0.00276 -0.00881 0.05843 0.04908 0.01769 137 4PY -0.00309 0.07454 0.03526 -0.00731 -0.02964 138 4PZ -0.00351 -0.03066 0.07975 -0.03447 -0.00175 139 5PX 0.04857 0.09756 -1.03983 -0.78416 -0.31089 140 5PY 0.06272 -1.37049 -0.64057 -0.01143 0.42332 141 5PZ 0.07833 0.60967 -1.41731 0.61175 0.06666 142 6PX -0.53827 -0.43061 1.87204 -0.79425 -0.02738 143 6PY -0.37801 2.69009 1.26752 0.05853 0.21420 144 6PZ -0.72622 -1.01051 2.81078 0.35669 -0.14380 145 7D 0 0.02994 -0.06119 0.04839 -0.01829 0.04979 146 7D+1 0.02484 0.00062 -0.01585 -0.06689 0.07006 147 7D-1 -0.05762 0.01547 -0.00310 -0.05251 0.01967 148 7D+2 0.03681 -0.03095 -0.01844 -0.00576 0.00410 149 7D-2 -0.03745 -0.09864 -0.02408 0.01340 0.05957 150 8D 0 0.00027 -0.01946 0.02511 -0.01298 0.00424 151 8D+1 0.00900 0.00294 -0.00713 -0.00230 0.03252 152 8D-1 -0.01552 -0.00007 -0.00075 -0.00687 0.01247 153 8D+2 0.01307 -0.01570 -0.01069 -0.01229 -0.00970 154 8D-2 -0.00589 -0.02765 -0.01375 -0.01402 -0.00403 155 8 C 1S -0.00184 -0.05305 -0.00134 -0.02173 0.03180 156 2S 0.00360 0.07607 -0.00023 0.00096 -0.09578 157 3S 0.02960 1.09951 0.03831 0.58344 -0.37908 158 4PX 0.08300 0.00292 -0.02460 0.01274 -0.00463 159 4PY 0.05422 0.04583 -0.01102 0.04377 0.03507 160 4PZ 0.12784 -0.02128 -0.03714 -0.02523 -0.00305 161 5PX 0.32340 -0.14040 -0.08129 0.32524 0.17981 162 5PY 0.19895 0.46805 0.01854 0.96303 1.12880 163 5PZ 0.46981 -0.10986 -0.17664 -0.58798 -0.56434 164 9 O 1S 0.00051 0.00500 -0.00241 -0.03182 -0.05208 165 2S -0.00168 -0.01293 0.00293 0.03655 0.06800 166 3S -0.00249 -0.02356 0.03995 0.53650 0.82488 167 4PX -0.02029 0.00946 0.00376 -0.01054 0.03034 168 4PY -0.01671 -0.02907 0.00635 0.05107 0.11429 169 4PZ -0.03269 0.00325 0.00306 -0.01260 -0.06740 170 5PX -0.07358 0.03197 0.02188 -0.04128 0.01195 171 5PY -0.04824 -0.11637 0.01664 0.04782 0.17475 172 5PZ -0.10770 0.02703 0.03135 0.00428 -0.08151 116 117 118 119 120 V V V V V EIGENVALUES -- 0.23849 0.26085 0.26329 0.27546 0.29452 1 1 Cu 1S -0.00573 -0.00093 -0.02303 0.00122 0.00221 2 2S -0.04636 0.01093 -0.00665 -0.10040 0.07611 3 3S -0.36808 2.07953 4.16537 -6.06520 2.69756 4 4PX -0.01986 0.01632 -0.00138 -0.00311 0.01669 5 4PY 0.00433 0.01976 0.03821 -0.07242 0.02804 6 4PZ -0.01408 0.00151 0.03350 -0.04413 0.02376 7 5PX 0.68062 -0.61901 -0.16574 0.18015 -0.70504 8 5PY -0.45505 -0.88892 -1.20194 2.09493 -0.89624 9 5PZ 0.56853 0.05678 -0.68594 1.14314 -0.82880 10 6PX -0.97900 -0.39262 -0.16244 -0.36233 -0.30962 11 6PY 1.17633 0.18817 -0.35905 0.43945 -0.31830 12 6PZ -0.70793 -0.73744 -0.49210 0.55170 0.07150 13 7D 0 -0.05536 -0.03649 -0.02088 0.03038 -0.01027 14 7D+1 0.02176 0.04339 0.00813 0.01750 0.00415 15 7D-1 -0.01782 -0.02054 0.06993 -0.09185 -0.00691 16 7D+2 -0.07785 -0.02327 -0.01596 0.04477 0.04062 17 7D-2 -0.07307 -0.01447 -0.02002 -0.00075 0.00354 18 8D 0 -0.02206 -0.02508 -0.02206 0.00588 0.00198 19 8D+1 -0.01506 0.01214 0.00759 -0.01150 0.01621 20 8D-1 -0.01168 0.00828 0.00596 -0.01581 0.01655 21 8D+2 -0.02836 -0.01032 -0.01936 0.02270 -0.00656 22 8D-2 -0.01691 0.01716 0.00811 -0.00720 0.01445 23 2 Cu 1S -0.00038 0.01336 -0.02953 -0.00078 0.00036 24 2S 0.00067 0.18512 -0.17236 -0.00434 -0.00229 25 3S 0.15671 7.56527 -2.69276 -0.05772 -0.11615 26 4PX -0.04016 0.04686 0.02924 -0.01704 0.01704 27 4PY -0.02113 0.05271 -0.04152 -0.01337 0.00922 28 4PZ -0.05506 -0.05373 -0.00112 -0.02784 0.02613 29 5PX 0.75988 -0.94368 -1.27996 0.43995 -0.96657 30 5PY 0.37253 -1.66163 0.67680 0.35171 -0.57028 31 5PZ 1.02389 1.32724 0.54756 0.76168 -1.49440 32 6PX -1.18260 0.51623 -0.05839 0.93607 0.18836 33 6PY -0.66306 -1.87448 -0.13830 0.56369 0.08712 34 6PZ -1.63751 0.38960 0.03753 1.36489 0.18436 35 7D 0 0.06009 -0.01619 0.02966 -0.00475 -0.09907 36 7D+1 -0.00355 -0.04272 -0.03322 -0.04830 0.01594 37 7D-1 -0.02362 0.00549 -0.02969 0.07685 0.02203 38 7D+2 -0.00382 0.02637 0.02912 -0.05714 0.02073 39 7D-2 -0.04074 -0.02833 0.06841 0.03507 0.05320 40 8D 0 0.01407 -0.01407 0.00672 0.00821 -0.02533 41 8D+1 -0.00158 -0.03796 -0.02638 -0.01775 0.00390 42 8D-1 -0.00441 -0.01621 -0.03799 0.02116 0.00892 43 8D+2 -0.00289 0.00533 -0.00447 -0.02132 0.00309 44 8D-2 -0.00999 -0.00854 0.03732 0.00670 0.01377 45 3 Cu 1S 0.00645 -0.00054 -0.02274 -0.00361 -0.00071 46 2S 0.04652 0.01062 -0.01140 0.09560 -0.07153 47 3S 0.23628 1.92074 3.78865 6.24222 -2.81967 48 4PX -0.00146 0.00048 -0.03745 -0.06152 0.02203 49 4PY -0.01857 0.00821 0.01101 0.03352 -0.00444 50 4PZ -0.01585 -0.02280 -0.02396 -0.05066 0.03343 51 5PX 0.01506 -0.05367 0.80015 1.60979 -0.69514 52 5PY 0.91114 -0.48053 -0.45268 -1.00954 0.05873 53 5PZ 0.41344 0.92705 0.83247 1.54408 -1.25142 54 6PX 0.17715 0.35933 0.42209 0.77522 0.06392 55 6PY -1.61142 0.65269 -0.01475 -0.17508 0.19244 56 6PZ -0.35094 0.38103 0.36571 0.07778 -0.41753 57 7D 0 0.05415 0.00638 0.00660 0.01316 -0.02005 58 7D+1 -0.02306 0.01386 0.03890 0.05332 0.02653 59 7D-1 0.02316 0.00378 0.00477 -0.03697 -0.02376 60 7D+2 0.07811 -0.06007 0.02720 0.04902 -0.00153 61 7D-2 0.07708 -0.02107 -0.05400 -0.07407 -0.00169 62 8D 0 0.01969 0.02553 0.01196 0.00813 -0.01744 63 8D+1 0.00712 0.00951 0.00914 0.02596 -0.02386 64 8D-1 0.02531 -0.01338 -0.01514 -0.01473 0.00209 65 8D+2 0.01849 -0.01109 -0.01199 -0.00396 -0.00286 66 8D-2 0.02343 -0.01382 -0.01545 -0.01082 0.00027 67 4 Cu 1S -0.02109 0.00166 0.02010 0.01309 0.01651 68 2S -0.08027 0.00700 0.10274 0.17519 0.20813 69 3S 2.61109 -0.00109 -3.11518 5.62213 6.27618 70 4PX -0.00175 -0.01953 0.03181 0.02448 0.04479 71 4PY 0.07616 0.02793 0.05871 -0.04158 -0.00680 72 4PZ 0.03118 0.02458 -0.00849 0.05420 0.08792 73 5PX -0.40421 0.02161 -0.74222 -0.49750 -1.51236 74 5PY -2.26312 -1.66528 -0.89659 1.66339 -0.97952 75 5PZ -0.75779 -0.24133 0.45970 -0.97148 -2.54218 76 6PX -0.41657 0.01408 -0.29489 0.03366 -0.45185 77 6PY 2.96907 0.50858 -0.35627 0.95965 0.08277 78 6PZ 1.29760 0.41086 0.23382 -0.49682 -0.97798 79 7D 0 0.00838 -0.02820 -0.04066 0.00704 0.04941 80 7D+1 0.00308 -0.02741 0.03097 0.03362 0.05486 81 7D-1 0.02810 0.07339 -0.06476 0.04506 0.00347 82 7D+2 0.00211 0.05052 -0.00508 -0.03807 0.01992 83 7D-2 0.06616 0.02896 0.01378 -0.03056 0.04419 84 8D 0 -0.00097 -0.02198 0.00005 -0.00034 0.01163 85 8D+1 0.01280 -0.01316 0.01867 0.00365 0.02912 86 8D-1 0.01897 0.02077 -0.00985 0.00612 -0.00057 87 8D+2 -0.01241 0.01121 0.03934 -0.01338 0.00002 88 8D-2 0.04547 0.03324 0.00311 -0.01797 0.02417 89 5 Cu 1S 0.00053 0.01155 -0.00742 -0.00092 0.00050 90 2S -0.00041 -0.02298 0.05064 -0.00381 -0.00121 91 3S -0.17278 -4.66264 5.09370 0.03653 -0.19220 92 4PX 0.01045 -0.04914 0.05769 0.02053 0.00786 93 4PY 0.00917 0.02080 -0.04949 0.01206 0.00633 94 4PZ 0.01869 0.02429 -0.01995 0.03123 0.01547 95 5PX -0.29990 1.43586 -1.57066 -0.54629 -0.35390 96 5PY -0.26463 -0.58136 1.33278 -0.29400 -0.25274 97 5PZ -0.52247 -0.72931 0.53883 -0.80389 -0.64594 98 6PX 0.65062 0.53980 -0.69586 -0.28440 -0.03414 99 6PY 0.40806 -0.78703 0.17395 -0.17778 -0.04975 100 6PZ 0.88130 -0.02595 0.43275 -0.38195 -0.06959 101 7D 0 -0.03812 0.00993 -0.04158 -0.03439 -0.07622 102 7D+1 0.01124 0.06146 0.01774 0.05145 0.00918 103 7D-1 0.00223 -0.01850 0.04549 -0.06239 0.02348 104 7D+2 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9 5PZ -0.17088 0.95508 -0.04665 -0.11532 -0.03542 10 6PX -0.00394 0.30504 0.56253 -0.13799 -0.27146 11 6PY -0.10675 0.26307 0.26062 -0.34613 0.22293 12 6PZ -0.04336 0.25739 0.55234 0.24194 -0.21668 13 7D 0 0.00473 -0.03706 -0.01804 -0.02929 0.02576 14 7D+1 -0.02360 -0.03513 0.00971 0.00892 0.00513 15 7D-1 -0.01158 -0.02823 0.03613 0.01142 0.01415 16 7D+2 -0.05729 0.03789 -0.00944 -0.04262 0.00792 17 7D-2 -0.04305 -0.02321 0.00168 0.01516 0.00011 18 8D 0 -0.00845 -0.00120 0.01920 0.00398 -0.03462 19 8D+1 -0.00254 0.00343 -0.00574 -0.00022 -0.00329 20 8D-1 0.00856 -0.01150 -0.03738 -0.00287 -0.00887 21 8D+2 -0.02228 0.00481 0.02382 0.01302 -0.01967 22 8D-2 -0.00664 0.00410 -0.00407 -0.01135 0.00193 23 2 Cu 1S -0.01553 0.02990 -0.00106 -0.01642 -0.05891 24 2S -0.03463 0.31274 -0.00377 -0.00780 -0.14819 25 3S 1.60041 7.77000 -0.01905 1.88017 0.37924 26 4PX -0.02966 0.04950 -0.00520 0.00979 -0.00116 27 4PY 0.02489 0.06487 -0.00377 0.01250 -0.01213 28 4PZ 0.00889 -0.06091 -0.00688 -0.01221 0.00592 29 5PX 1.44537 -1.69865 0.03877 -0.17961 0.01606 30 5PY -1.71095 -1.46881 0.04692 -0.71245 0.01474 31 5PZ -0.25238 1.74923 0.06041 0.42738 -0.01729 32 6PX -0.25437 -0.70647 0.09837 -0.64912 0.54654 33 6PY -0.18622 -0.54613 0.01288 0.28064 -0.45742 34 6PZ 0.32568 0.73703 0.10139 0.35557 -0.16412 35 7D 0 -0.02782 0.02647 0.02390 0.01079 -0.00238 36 7D+1 0.06837 0.01592 0.01105 -0.03609 0.00743 37 7D-1 -0.04069 -0.04051 -0.02949 -0.03271 0.04916 38 7D+2 -0.11048 -0.02517 0.01760 0.00984 0.03519 39 7D-2 -0.01487 0.07286 -0.02533 0.03728 -0.03363 40 8D 0 -0.01528 0.00930 -0.01921 -0.01315 -0.00673 41 8D+1 0.00731 -0.00324 -0.01076 0.01302 -0.02533 42 8D-1 -0.02093 -0.00562 0.02631 0.00475 -0.06517 43 8D+2 -0.03596 0.00436 -0.01585 -0.01716 -0.04261 44 8D-2 -0.00917 0.01959 0.02118 -0.02179 0.03063 45 3 Cu 1S 0.00563 0.00964 -0.00706 -0.02649 -0.00807 46 2S 0.06144 -0.03924 -0.00866 -0.02905 0.00399 47 3S 1.42906 -2.80268 0.78538 2.09288 0.08467 48 4PX -0.01842 0.02817 0.00121 -0.00828 -0.00339 49 4PY 0.01487 -0.00042 0.01018 0.01019 0.00152 50 4PZ -0.00999 0.03271 0.00503 -0.01607 0.00070 51 5PX 0.70569 -0.91995 0.06884 0.29837 0.06362 52 5PY -0.79499 -0.01448 -0.20079 -0.50578 -0.04031 53 5PZ 0.11384 -0.79378 0.00817 0.53166 0.02800 54 6PX 0.10470 -0.15089 0.31793 -0.11417 -0.01861 55 6PY -0.05189 -0.03245 0.32522 -0.30375 0.38117 56 6PZ 0.06195 -0.43819 0.69504 0.27237 0.13958 57 7D 0 -0.06528 -0.00436 -0.01383 0.01226 -0.00191 58 7D+1 0.01341 -0.06601 -0.02185 0.02480 0.01812 59 7D-1 -0.03436 0.00818 0.00508 -0.03877 0.01121 60 7D+2 -0.01327 -0.00557 -0.00790 -0.01922 0.01956 61 7D-2 -0.02186 -0.02365 0.03118 -0.02141 0.01237 62 8D 0 -0.00870 0.00391 0.01078 -0.00561 0.00463 63 8D+1 0.01238 -0.00651 0.02766 -0.00701 -0.01123 64 8D-1 -0.01507 0.00129 -0.01665 0.01585 -0.01995 65 8D+2 -0.00327 -0.00840 0.00813 0.00310 -0.02308 66 8D-2 -0.01627 0.00651 -0.03246 -0.00190 -0.02125 67 4 Cu 1S -0.00289 -0.01758 -0.08220 0.00094 0.05247 68 2S -0.09155 -0.19886 -0.29121 -0.02205 0.16697 69 3S -3.95991 -3.40183 5.83039 -1.74840 -1.54155 70 4PX -0.04445 -0.01281 -0.01160 0.00072 0.01150 71 4PY 0.07295 -0.01136 -0.04769 0.02174 0.02875 72 4PZ -0.02629 -0.07419 0.00718 -0.00837 0.00064 73 5PX 1.32421 -0.14611 -0.57852 0.27782 0.25479 74 5PY -1.71650 0.18663 -0.52883 -1.06281 0.24995 75 5PZ 0.39618 1.98005 -0.23302 0.09568 0.09036 76 6PX 0.37417 0.02398 -1.06492 0.61542 0.17055 77 6PY -0.69247 -0.22461 -1.07682 -0.88817 0.30500 78 6PZ 0.28892 0.72193 -1.25421 -0.68982 0.61425 79 7D 0 0.05827 -0.04275 0.01249 -0.01399 -0.03256 80 7D+1 -0.01926 0.04636 -0.04459 0.03445 0.01995 81 7D-1 0.00956 0.06158 -0.05070 0.01386 0.02457 82 7D+2 -0.00874 0.02751 0.00433 -0.02122 -0.03712 83 7D-2 0.05370 0.00598 -0.06137 -0.03530 0.09450 84 8D 0 0.01194 -0.01335 -0.04825 0.01112 0.08258 85 8D+1 -0.01173 -0.00004 0.02433 -0.02298 -0.02934 86 8D-1 0.01105 0.01168 0.00528 0.02635 -0.04912 87 8D+2 0.02826 -0.00119 -0.06860 -0.02108 0.08244 88 8D-2 0.00137 -0.01182 0.09619 0.01109 -0.17076 89 5 Cu 1S 0.00658 0.02207 -0.00151 0.02544 -0.03239 90 2S -0.01827 0.18306 -0.00585 0.10580 -0.11677 91 3S -1.25784 3.46881 0.03607 -0.85654 0.89382 92 4PX -0.01272 0.05665 0.00325 0.01080 -0.00692 93 4PY 0.00360 -0.00179 0.00178 0.01378 -0.00317 94 4PZ 0.00858 -0.03710 0.00609 -0.01324 0.00599 95 5PX 0.55601 -1.54605 -0.17840 0.02838 -0.06367 96 5PY -0.61657 -0.28008 -0.09670 -0.22493 0.01238 97 5PZ -0.16059 1.15064 -0.25448 0.06787 0.03952 98 6PX 0.27490 -0.23621 0.05559 -0.05704 -0.28498 99 6PY 0.20820 0.26355 0.01942 0.59368 -0.39171 100 6PZ -0.29496 0.03595 0.09435 -0.21846 0.36270 101 7D 0 0.00978 0.01738 0.03133 -0.00405 -0.02519 102 7D+1 0.00569 -0.06951 -0.01454 -0.03851 0.04656 103 7D-1 0.04363 -0.01581 0.01452 -0.05242 0.01295 104 7D+2 0.04493 0.05442 -0.02258 -0.02127 -0.04233 105 7D-2 -0.01347 0.04249 -0.01089 0.03055 -0.04601 106 8D 0 0.01762 0.00280 -0.03628 0.00928 0.02484 107 8D+1 0.00420 -0.02065 0.01256 0.03879 -0.05776 108 8D-1 -0.01221 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-0.02194 0.08984 0.03758 -0.10750 0.00869 14 7D+1 0.05168 0.11422 0.07499 0.07088 0.07348 15 7D-1 -0.12583 0.13795 0.05004 -0.03751 -0.07828 16 7D+2 0.02768 -0.08514 0.11956 -0.07319 0.07515 17 7D-2 -0.01622 0.09458 -0.09265 0.12252 -0.03092 18 8D 0 0.00324 -0.12273 -0.05934 0.14459 0.00407 19 8D+1 -0.06018 -0.14776 -0.10137 -0.10994 -0.13092 20 8D-1 0.19186 -0.15714 -0.05730 0.05202 0.08799 21 8D+2 -0.04182 0.11887 -0.17876 0.09348 -0.08444 22 8D-2 0.03266 -0.11544 0.14836 -0.18634 0.03829 23 2 Cu 1S 0.03363 0.00133 0.00775 0.09635 0.00167 24 2S 0.04566 -0.00023 0.01017 0.14376 -0.03035 25 3S -2.07655 -0.17140 -0.14507 -2.15411 -0.36023 26 4PX 0.00364 0.00902 0.00013 -0.00285 0.00829 27 4PY -0.00495 0.00389 -0.00004 -0.00153 -0.02020 28 4PZ -0.00182 0.01198 0.00200 0.00256 0.00198 29 5PX -0.33849 -0.34941 0.15820 0.34329 -0.07642 30 5PY 0.34024 -0.15038 0.09351 0.18807 0.46290 31 5PZ 0.16639 -0.44170 0.08957 -0.34187 -0.12241 32 6PX -0.85687 -0.29331 0.08145 0.40735 -0.33408 33 6PY 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5PZ 0.33314 -0.45260 -0.14274 -0.02529 -0.35905 54 6PX 0.33493 0.21992 -0.24676 0.20468 -0.16680 55 6PY -0.33567 0.11147 0.29117 0.08149 -0.37918 56 6PZ 0.18167 -0.01255 -0.09945 -0.11895 -0.45334 57 7D 0 0.01342 -0.06815 0.02243 0.12069 0.01100 58 7D+1 -0.01696 -0.22612 -0.00699 0.02952 -0.02422 59 7D-1 0.00918 0.03016 -0.18561 -0.06978 0.11231 60 7D+2 -0.10904 -0.07543 -0.03296 -0.10731 -0.06728 61 7D-2 0.05425 -0.03263 0.01767 -0.00793 0.04248 62 8D 0 0.00798 0.07713 -0.05359 -0.18148 -0.02979 63 8D+1 0.03665 0.28967 -0.00727 -0.04364 0.00190 64 8D-1 -0.01703 -0.04420 0.27522 0.08879 -0.15403 65 8D+2 0.15077 0.08444 0.04319 0.14920 0.10682 66 8D-2 -0.09809 0.04815 -0.01816 -0.00272 -0.04016 67 4 Cu 1S 0.01678 -0.01097 0.14471 -0.01657 0.01620 68 2S 0.01975 0.03077 0.27294 0.01046 0.07703 69 3S -1.45190 0.94352 -3.06557 -0.23698 0.42014 70 4PX 0.00204 0.00995 -0.00869 0.01070 0.00481 71 4PY 0.00330 -0.00083 0.01117 0.01611 0.00024 72 4PZ -0.00684 0.01091 -0.00605 0.00537 0.00366 73 5PX -0.19744 -0.38254 0.46534 0.10146 0.04003 74 5PY -0.06019 -0.29317 0.03458 -0.02855 0.35556 75 5PZ 0.23668 -0.47791 0.37113 -0.18869 -0.09713 76 6PX -0.25204 -0.28283 -0.02668 -0.11514 -0.03568 77 6PY -0.22395 -0.35803 -0.79981 -0.01061 -0.27799 78 6PZ -0.05698 -0.23459 0.45471 0.19270 -0.05936 79 7D 0 0.15046 -0.03864 0.01002 -0.01496 0.05256 80 7D+1 -0.10425 0.09917 0.08173 0.06853 0.12101 81 7D-1 0.15318 -0.02284 -0.05298 0.13354 0.02160 82 7D+2 -0.08865 -0.03860 -0.06837 -0.00486 0.14500 83 7D-2 0.04439 -0.12773 0.08584 -0.08666 0.10319 84 8D 0 -0.21268 0.05756 -0.00932 0.03614 -0.06201 85 8D+1 0.16372 -0.11925 -0.13768 -0.10146 -0.17401 86 8D-1 -0.22974 0.02303 0.06853 -0.21663 -0.03837 87 8D+2 0.14480 0.06719 0.12747 -0.00381 -0.22816 88 8D-2 -0.05615 0.20003 -0.13669 0.12798 -0.16332 89 5 Cu 1S -0.18684 -0.01561 0.00877 -0.05466 0.00535 90 2S -0.31729 -0.02556 0.01032 -0.14859 0.00018 91 3S 3.36899 0.29799 -0.15768 0.58511 0.57876 92 4PX 0.01083 0.00395 0.00138 -0.00965 -0.00544 93 4PY 0.00427 0.00200 0.00195 0.00608 -0.00426 94 4PZ -0.00942 0.00343 0.00511 0.00341 0.00528 95 5PX -0.75541 -0.15837 0.09350 0.10467 -0.05678 96 5PY 0.38566 -0.01130 0.00703 -0.01570 0.27031 97 5PZ 0.38147 -0.09999 0.01913 -0.07602 -0.07321 98 6PX -0.26425 0.17569 0.16721 -0.25428 -0.05863 99 6PY 0.44527 0.16512 0.08633 0.09047 0.15254 100 6PZ -0.02658 0.28700 0.25586 0.11795 -0.04551 101 7D 0 -0.03010 -0.06606 -0.11865 0.02921 -0.04504 102 7D+1 -0.19376 0.05055 0.05452 0.01101 0.03938 103 7D-1 -0.01929 -0.08193 -0.01581 -0.09720 0.05941 104 7D+2 0.09256 0.10023 0.04057 -0.08166 -0.02717 105 7D-2 -0.01230 -0.01309 0.05999 0.09427 -0.11851 106 8D 0 0.01322 0.06360 0.16881 -0.04547 0.04438 107 8D+1 0.23642 -0.06618 -0.07175 -0.00678 -0.05610 108 8D-1 0.04883 0.11779 0.01707 0.14835 -0.08595 109 8D+2 -0.11127 -0.13118 -0.05521 0.11531 0.02148 110 8D-2 -0.04621 0.02384 -0.08491 -0.14595 0.13796 111 6 Cu 1S -0.00125 0.01503 -0.14986 0.00847 0.02147 112 2S -0.00466 -0.02055 -0.27262 0.05310 0.08495 113 3S -0.88577 -1.14966 3.29241 -0.76896 0.32998 114 4PX 0.00514 0.00558 0.00077 -0.00528 -0.00153 115 4PY 0.00182 0.01013 -0.01612 0.00857 -0.00386 116 4PZ -0.00427 0.00899 -0.00448 -0.01749 -0.00443 117 5PX -0.18888 -0.37043 0.19073 0.16950 -0.01093 118 5PY -0.02029 -0.15658 0.40305 -0.03283 0.29564 119 5PZ 0.29123 -0.53343 0.42741 -0.11285 -0.18537 120 6PX 0.05657 -0.18008 0.07582 -0.19800 0.14775 121 6PY 0.02612 0.04636 0.84207 -0.22041 -0.22532 122 6PZ 0.39720 -0.40974 -0.33870 0.12167 0.23270 123 7D 0 -0.08491 0.06333 -0.03328 -0.00940 0.14696 124 7D+1 0.10629 -0.02635 -0.06028 0.11242 0.03557 125 7D-1 -0.07047 -0.08201 0.08122 0.07106 0.12897 126 7D+2 0.18813 0.14567 0.07039 0.02731 0.01184 127 7D-2 0.01200 0.08633 -0.08695 -0.09720 0.10400 128 8D 0 0.13852 -0.10879 0.05127 -0.00132 -0.23623 129 8D+1 -0.15229 0.03370 0.11817 -0.17167 -0.04386 130 8D-1 0.11713 0.10865 -0.13745 -0.11004 -0.18996 131 8D+2 -0.28043 -0.19857 -0.11685 -0.04935 -0.02367 132 8D-2 -0.00181 -0.13707 0.12409 0.16213 -0.14389 133 7 Cu 1S 0.02972 0.00213 -0.01354 -0.12994 -0.09645 134 2S -0.01080 -0.00368 -0.01935 -0.21962 -0.20453 135 3S -2.12225 -0.15262 0.34621 2.37139 2.46033 136 4PX 0.00900 0.00599 0.00255 -0.00518 0.00391 137 4PY -0.01282 0.00170 0.00348 0.00508 -0.00366 138 4PZ -0.00069 0.00767 0.00479 0.00099 -0.00194 139 5PX -0.35288 -0.33146 0.07732 0.56023 0.19668 140 5PY 0.14289 -0.16656 0.00476 -0.05673 0.17332 141 5PZ 0.23766 -0.41884 -0.03831 -0.37068 -0.17420 142 6PX -0.01555 -0.50630 0.06950 0.29999 0.14492 143 6PY 0.00446 -0.31320 0.06504 -0.00253 0.40633 144 6PZ 0.11977 -0.73414 0.04083 -0.23526 -0.24710 145 7D 0 0.10115 -0.16808 -0.11750 0.03664 -0.04595 146 7D+1 0.04613 0.11194 -0.05320 -0.00085 -0.05413 147 7D-1 -0.07928 -0.10009 0.14818 0.10266 -0.10522 148 7D+2 -0.07503 0.12878 -0.06222 0.13254 -0.08409 149 7D-2 0.20982 0.06360 0.09012 -0.03969 -0.01488 150 8D 0 -0.14760 0.24181 0.17926 -0.04055 0.09118 151 8D+1 -0.06219 -0.15953 0.07990 -0.03314 0.08262 152 8D-1 0.10163 0.14157 -0.22592 -0.13947 0.17159 153 8D+2 0.09367 -0.18537 0.10359 -0.15103 0.15401 154 8D-2 -0.29862 -0.09141 -0.13681 0.07513 0.04812 155 8 C 1S 0.00357 -0.00009 -0.00050 0.00365 -0.00400 156 2S -0.00763 -0.00329 -0.02227 -0.23914 -0.36305 157 3S -0.15799 -0.01404 -0.00028 0.06301 -0.12012 158 4PX 0.07843 -0.03403 0.08319 -0.08510 0.01290 159 4PY 0.03769 -0.03129 0.04774 -0.13354 -0.01788 160 4PZ -0.04553 -0.06495 0.14805 0.08956 -0.00525 161 5PX -0.03685 -0.09773 0.19009 0.08472 0.04564 162 5PY 0.12818 -0.02861 0.12819 0.32046 0.38797 163 5PZ 0.00185 -0.12335 0.22794 -0.21374 -0.18119 164 9 O 1S -0.00935 -0.00089 -0.00120 -0.01449 -0.03135 165 2S 0.02437 0.00203 0.00004 0.03748 0.06813 166 3S 0.12050 0.01219 0.01895 0.14562 0.31438 167 4PX -0.00271 -0.04343 0.24810 -0.37577 0.15623 168 4PY 0.03404 -0.03503 0.14208 -0.09177 -0.42736 169 4PZ 0.03251 -0.06563 0.42520 0.23861 0.06571 170 5PX 0.00809 0.07786 -0.38862 0.49110 -0.16775 171 5PY 0.04915 0.05984 -0.21668 0.13537 0.80649 172 5PZ -0.09144 0.11076 -0.64988 -0.30571 -0.21140 131 132 133 134 135 V V V V V EIGENVALUES -- 0.69819 0.70882 0.71247 0.74965 0.75936 1 1 Cu 1S 0.05334 0.07735 -0.04100 0.03793 0.01527 2 2S 0.08034 0.12480 -0.07268 0.04276 0.00233 3 3S -1.30082 -1.48648 1.49361 -1.76658 -1.38141 4 4PX -0.00636 -0.00418 0.00007 -0.00145 -0.00059 5 4PY -0.00736 -0.00385 0.00289 -0.01050 -0.00831 6 4PZ -0.01036 -0.00551 0.00737 -0.01009 -0.00084 7 5PX 0.01822 -0.05394 0.06988 0.13697 0.38785 8 5PY 0.21532 0.28286 -0.37056 0.45274 0.29921 9 5PZ 0.40969 0.30127 -0.21969 0.34228 0.13312 10 6PX -0.15157 -0.13947 -0.01309 -0.09298 -0.02081 11 6PY 0.44465 0.38454 -0.23891 0.10662 0.11034 12 6PZ -0.02361 -0.11178 0.05492 0.14727 0.14778 13 7D 0 0.09472 -0.08396 0.04447 -0.14164 -0.03662 14 7D+1 -0.01287 0.01227 -0.05658 -0.19853 0.13696 15 7D-1 0.02084 -0.07057 -0.12400 0.08079 -0.06260 16 7D+2 -0.05409 0.03807 -0.09752 -0.07489 -0.04790 17 7D-2 -0.14466 0.08334 0.04316 0.02670 -0.13374 18 8D 0 -0.15540 0.11725 -0.07523 0.22932 0.06842 19 8D+1 0.01338 -0.01207 0.08050 0.31521 -0.26297 20 8D-1 -0.04638 0.08794 0.20946 -0.15533 0.08970 21 8D+2 0.07735 -0.02652 0.12786 0.11302 0.06433 22 8D-2 0.21657 -0.11534 -0.08435 -0.06140 0.19381 23 2 Cu 1S -0.17043 -0.03820 0.00263 0.00144 0.10057 24 2S -0.23224 -0.03003 0.00316 0.00177 0.16634 25 3S 5.50861 3.03955 -0.10730 -0.07228 -2.71687 26 4PX 0.00764 0.01370 0.00211 -0.00347 -0.00093 27 4PY -0.00022 -0.00007 0.00148 -0.00244 -0.00783 28 4PZ -0.00529 -0.00914 0.00401 -0.00483 0.00392 29 5PX -0.52095 -0.20670 -0.12479 0.13966 0.20243 30 5PY -0.42810 -0.35098 -0.06550 0.08541 0.36436 31 5PZ 0.53587 0.28820 -0.20709 0.17700 -0.28705 32 6PX 0.13395 0.25710 0.16970 0.46635 0.21669 33 6PY -0.86696 -0.44706 0.09825 0.27194 0.46626 34 6PZ 0.25726 0.01505 0.22975 0.64422 -0.33359 35 7D 0 0.03679 -0.08032 -0.12051 0.02833 -0.04491 36 7D+1 -0.02788 -0.06931 -0.05431 0.07504 -0.14356 37 7D-1 -0.01658 -0.19861 0.15145 -0.13275 0.00032 38 7D+2 0.03774 -0.18048 -0.07587 0.10242 0.08237 39 7D-2 0.06784 0.02042 0.11886 -0.07124 -0.07332 40 8D 0 -0.06739 0.10084 0.16853 -0.03919 0.09098 41 8D+1 -0.00068 0.10271 0.09238 -0.13026 0.26205 42 8D-1 0.03219 0.30368 -0.23901 0.22709 0.00685 43 8D+2 -0.02748 0.26143 0.12946 -0.17884 -0.13569 44 8D-2 -0.12327 -0.06529 -0.17666 0.11730 0.14111 45 3 Cu 1S 0.05189 0.07847 0.03478 -0.04064 0.01279 46 2S 0.07810 0.12769 0.06075 -0.04804 -0.00260 47 3S -1.24509 -1.50921 -1.39457 1.77545 -1.31370 48 4PX 0.00812 0.00409 0.00699 -0.01145 0.00311 49 4PY 0.00186 0.00116 0.00138 0.00241 -0.00625 50 4PZ 0.01139 0.00637 0.00313 -0.00895 0.00438 51 5PX -0.39792 -0.37361 -0.32014 0.38991 -0.02690 52 5PY -0.05217 0.08926 0.19788 -0.13543 0.02169 53 5PZ -0.20706 -0.16303 -0.17419 0.41940 -0.49509 54 6PX -0.20541 -0.10587 -0.01274 0.19842 -0.16817 55 6PY 0.40634 0.41853 0.21269 -0.03469 0.01881 56 6PZ -0.09185 -0.05731 -0.10932 0.02030 -0.05627 57 7D 0 -0.16475 0.10152 0.05915 -0.00737 -0.08155 58 7D+1 0.05704 -0.07051 0.02832 0.07834 0.04826 59 7D-1 0.04034 -0.03030 0.11879 0.18751 0.08067 60 7D+2 0.02254 -0.06445 0.05806 -0.09287 -0.15414 61 7D-2 -0.01239 0.01269 -0.10079 0.15169 -0.06197 62 8D 0 0.24677 -0.13187 -0.07516 0.03396 0.08896 63 8D+1 -0.09866 0.08163 -0.05655 -0.11377 -0.09841 64 8D-1 -0.06954 0.06180 -0.17384 -0.30171 -0.14992 65 8D+2 -0.04686 0.08677 -0.09452 0.16895 0.26044 66 8D-2 0.01475 -0.00893 0.17903 -0.24723 0.09629 67 4 Cu 1S 0.00564 0.00854 0.04596 0.02494 -0.00135 68 2S 0.03192 0.09655 0.08860 0.10855 -0.03779 69 3S 1.01937 0.96028 -0.53107 0.48901 -0.28631 70 4PX -0.00287 0.01858 0.01260 0.00831 -0.00359 71 4PY -0.00912 0.01610 0.01788 0.00918 0.01958 72 4PZ 0.00443 0.00133 -0.00671 0.00866 -0.01493 73 5PX -0.12872 -0.19702 -0.23226 -0.10201 0.13455 74 5PY -0.04653 0.09072 -0.60818 0.59070 0.14099 75 5PZ 0.01807 -0.02381 0.11323 -0.16702 0.23119 76 6PX -0.00497 0.17575 -0.06440 0.24653 0.06420 77 6PY 0.27284 0.61608 -0.78672 -0.15191 0.33927 78 6PZ 0.31123 0.39816 -0.14613 -0.12219 0.07453 79 7D 0 0.11446 0.13503 -0.07484 -0.04299 -0.08285 80 7D+1 0.15091 0.09043 0.00725 0.11269 0.01093 81 7D-1 0.00217 -0.07441 0.14998 -0.07608 0.05960 82 7D+2 -0.11559 0.02498 0.05305 -0.11085 0.03541 83 7D-2 0.00934 -0.02556 -0.05532 -0.04471 0.01213 84 8D 0 -0.20397 -0.19506 0.09723 0.06363 0.14701 85 8D+1 -0.24136 -0.15037 -0.01319 -0.15910 -0.00936 86 8D-1 0.03223 0.11880 -0.22191 0.12676 -0.09387 87 8D+2 0.18429 -0.01814 -0.07108 0.15730 -0.06984 88 8D-2 -0.00213 0.01279 0.10229 0.04450 -0.02861 89 5 Cu 1S 0.13942 0.04435 -0.00055 -0.00088 -0.07154 90 2S 0.27693 0.06609 -0.00058 -0.00247 -0.14438 91 3S -2.57429 -1.56762 0.01209 0.00548 1.88179 92 4PX -0.00005 -0.01310 -0.00064 -0.00186 0.00261 93 4PY -0.00110 0.00440 -0.00049 -0.00088 -0.00282 94 4PZ 0.00056 0.00708 -0.00138 -0.00272 -0.00019 95 5PX 0.39254 0.36479 0.07509 -0.04576 -0.37278 96 5PY -0.27339 -0.24860 0.05472 -0.03083 0.25822 97 5PZ -0.15719 -0.14099 0.11166 -0.07321 0.14478 98 6PX 0.56471 0.27141 0.00582 -0.18064 -0.40265 99 6PY -0.48597 -0.58611 0.01346 -0.11474 -0.06678 100 6PZ -0.18587 0.06622 0.01471 -0.24790 0.30105 101 7D 0 -0.09654 -0.03858 0.02664 -0.17073 0.00512 102 7D+1 -0.14543 -0.04205 0.03990 0.03312 0.04719 103 7D-1 -0.11258 0.10481 -0.08624 0.02385 -0.06036 104 7D+2 -0.06330 0.09139 0.05657 0.03817 -0.10568 105 7D-2 -0.06915 -0.12799 -0.04244 0.09071 0.04400 106 8D 0 0.16693 0.06922 -0.03603 0.25946 -0.02800 107 8D+1 0.24877 0.07130 -0.06757 -0.04358 -0.08902 108 8D-1 0.16089 -0.16913 0.14107 -0.04650 0.10577 109 8D+2 0.08324 -0.14449 -0.09576 -0.04944 0.17071 110 8D-2 0.14292 0.21719 0.06558 -0.14302 -0.10862 111 6 Cu 1S 0.00870 0.00296 -0.04818 -0.02416 -0.00368 112 2S 0.03951 0.08626 -0.09434 -0.10736 -0.04765 113 3S 0.98812 1.02985 0.55868 -0.50703 -0.34639 114 4PX -0.00186 0.00074 -0.00521 0.00626 0.00408 115 4PY -0.00791 0.00487 -0.01355 0.00089 0.02395 116 4PZ 0.00547 -0.02323 0.01864 0.01288 -0.00305 117 5PX -0.05230 -0.08908 0.00242 0.13172 -0.18774 118 5PY -0.00529 0.16861 0.45285 -0.58905 -0.09524 119 5PZ 0.13649 0.11884 -0.47344 0.17929 -0.22970 120 6PX -0.35311 -0.46916 -0.36325 -0.27570 -0.13397 121 6PY 0.04196 0.25099 0.52879 0.15383 0.21014 122 6PZ -0.19444 -0.57953 -0.47583 0.09099 -0.26260 123 7D 0 -0.03858 -0.06026 -0.04006 0.03879 0.08606 124 7D+1 0.18787 0.04463 -0.01841 -0.07248 -0.00396 125 7D-1 0.01395 0.08896 -0.06890 0.01693 0.01216 126 7D+2 -0.06658 -0.04717 -0.07341 0.16416 0.00540 127 7D-2 0.08548 0.13402 0.13882 0.01973 -0.08581 128 8D 0 0.08721 0.07210 0.03758 -0.04641 -0.15153 129 8D+1 -0.28733 -0.08209 0.03621 0.09466 0.02215 130 8D-1 -0.02861 -0.11297 0.10795 -0.03519 -0.02067 131 8D+2 0.12485 0.08751 0.10642 -0.24357 -0.01251 132 8D-2 -0.16342 -0.20910 -0.20423 -0.01189 0.14145 133 7 Cu 1S 0.16999 -0.00323 0.00186 -0.00186 -0.08989 134 2S 0.30795 -0.03685 0.00386 -0.00309 -0.10374 135 3S -2.32079 -0.64341 -0.02569 0.07156 3.97442 136 4PX 0.00460 0.01280 -0.00477 -0.00319 -0.01942 137 4PY -0.01617 -0.00585 -0.00276 -0.00165 -0.00193 138 4PZ 0.00348 -0.00621 -0.00637 -0.00366 0.01477 139 5PX -0.57468 -0.40446 -0.08036 0.19434 0.88307 140 5PY 0.31157 0.24573 -0.04954 0.10169 -0.00703 141 5PZ 0.26888 0.17956 -0.12962 0.24910 -0.59161 142 6PX -0.45570 -0.11241 -0.10064 0.20938 0.66108 143 6PY -0.01189 -0.20730 -0.05869 0.11412 -0.24147 144 6PZ 0.33662 0.17398 -0.14635 0.27101 -0.34572 145 7D 0 -0.01565 0.02626 0.08198 0.10723 -0.08277 146 7D+1 -0.20722 0.06423 0.03768 0.02703 -0.10987 147 7D-1 -0.06567 0.09494 -0.10793 -0.09891 -0.09715 148 7D+2 0.08510 0.05484 0.05839 0.03738 -0.05835 149 7D-2 0.03248 -0.03061 -0.08151 -0.09198 -0.03783 150 8D 0 0.01616 -0.02243 -0.10767 -0.17548 0.14122 151 8D+1 0.33364 -0.06217 -0.06508 -0.04656 0.14504 152 8D-1 0.08018 -0.14482 0.16530 0.16498 0.17512 153 8D+2 -0.16491 -0.09625 -0.09644 -0.06361 0.14090 154 8D-2 -0.04888 0.07179 0.11694 0.15140 0.06577 155 8 C 1S -0.00243 0.05713 -0.00041 0.00085 0.02105 156 2S 0.06680 -0.28826 0.01553 0.00253 0.22661 157 3S -0.30545 0.71760 -0.02487 0.01396 0.44513 158 4PX 0.00487 -0.04549 0.03340 -0.00552 -0.00947 159 4PY 0.07781 -0.05640 0.01773 -0.00404 0.18437 160 4PZ -0.03613 0.05750 0.04565 -0.01091 -0.08014 161 5PX -0.00013 0.11498 -0.18151 0.27572 0.16858 162 5PY -0.19618 -0.26324 -0.10503 0.17513 -0.06111 163 5PZ 0.08173 0.02865 -0.24365 0.41381 -0.06576 164 9 O 1S 0.00191 0.01395 0.00028 0.00033 0.00262 165 2S -0.02154 0.01145 -0.00040 -0.00064 0.05679 166 3S 0.01358 -0.35176 -0.00090 -0.00144 -0.13156 167 4PX -0.18787 0.07708 0.25297 0.09527 0.13318 168 4PY 0.06389 0.39862 0.15798 0.07491 0.46703 169 4PZ 0.09425 -0.20143 0.38185 0.14664 -0.26856 170 5PX 0.25819 -0.14443 -0.33041 -0.20228 -0.23312 171 5PY -0.00673 -0.68422 -0.21074 -0.15182 -0.73270 172 5PZ -0.16165 0.35651 -0.50061 -0.30607 0.43616 136 137 138 139 140 V V V V V EIGENVALUES -- 0.78310 0.80648 0.81484 0.83302 0.85559 1 1 Cu 1S 0.02495 -0.03823 0.08250 -0.04944 -0.08046 2 2S 0.03259 -0.08549 0.13568 -0.06956 -0.14922 3 3S -0.95278 0.42925 -2.18752 1.40345 0.94410 4 4PX -0.00954 0.00410 -0.00555 0.00130 -0.00430 5 4PY -0.00307 0.00385 -0.01433 -0.00314 0.00981 6 4PZ -0.00497 -0.00001 -0.01290 0.01033 -0.00330 7 5PX 0.04364 -0.07816 0.11979 -0.09273 0.05643 8 5PY 0.26291 -0.05819 0.49512 -0.24044 -0.22993 9 5PZ 0.16887 0.00665 0.47269 -0.32179 -0.11030 10 6PX -0.10949 -0.01021 0.17000 -0.05446 -0.21117 11 6PY 0.08279 -0.17894 0.27030 -0.23113 -0.05011 12 6PZ 0.11468 -0.06488 0.21455 0.08575 -0.18085 13 7D 0 -0.03452 0.21085 0.02926 -0.16880 0.01943 14 7D+1 0.14347 -0.09830 0.09400 0.15633 -0.07396 15 7D-1 -0.07191 -0.17947 0.03865 -0.06040 0.05636 16 7D+2 -0.02339 -0.12271 -0.15185 -0.09242 0.15131 17 7D-2 0.17359 0.11571 0.05284 -0.12296 0.04579 18 8D 0 0.05456 -0.35990 -0.06659 0.27231 -0.02967 19 8D+1 -0.23455 0.16613 -0.17379 -0.27730 0.14580 20 8D-1 0.10943 0.31602 -0.08343 0.12741 -0.09611 21 8D+2 0.06425 0.21552 0.27099 0.13356 -0.27021 22 8D-2 -0.28227 -0.20942 -0.10592 0.22438 -0.07528 23 2 Cu 1S -0.00475 -0.06893 -0.04803 0.00032 0.00508 24 2S -0.00835 -0.12708 0.00640 -0.00046 -0.00439 25 3S 0.08288 0.41766 2.95890 -0.00104 -1.07209 26 4PX -0.00175 0.00607 0.00629 0.00731 -0.02036 27 4PY -0.00116 -0.01064 0.01622 0.00354 0.01044 28 4PZ -0.00279 0.00015 -0.01133 0.01016 0.00925 29 5PX 0.01320 -0.38289 -0.74282 -0.33474 0.30582 30 5PY 0.00645 0.20920 -0.16084 -0.15939 -0.05909 31 5PZ 0.04415 0.17556 0.58484 -0.44701 -0.17818 32 6PX 0.35398 -0.45102 -0.28875 0.14934 0.36094 33 6PY 0.19240 0.07580 -0.04868 0.11115 -0.20523 34 6PZ 0.53330 0.25993 0.24418 0.24082 -0.08803 35 7D 0 -0.00576 0.00688 0.02533 -0.14830 0.04006 36 7D+1 0.08349 0.07458 -0.12390 0.05361 -0.03751 37 7D-1 -0.11258 0.10007 -0.05544 -0.01469 0.03901 38 7D+2 0.09807 0.02352 0.06935 0.06250 0.10380 39 7D-2 -0.04349 -0.06267 0.08072 0.06656 0.06429 40 8D 0 -0.00198 -0.00246 -0.02187 0.22018 -0.06130 41 8D+1 -0.13887 -0.14094 0.19674 -0.07694 0.07263 42 8D-1 0.19021 -0.16057 0.09950 0.01838 -0.06955 43 8D+2 -0.16113 -0.01541 -0.08762 -0.08570 -0.18114 44 8D-2 0.07783 0.11418 -0.10760 -0.10001 -0.09742 45 3 Cu 1S -0.03162 -0.04062 0.07914 0.05577 -0.08644 46 2S -0.04353 -0.08993 0.13110 0.07898 -0.15898 47 3S 1.12722 0.46105 -2.05507 -1.49516 1.07706 48 4PX -0.00140 0.00058 0.01270 0.00746 -0.00181 49 4PY -0.00283 0.00143 -0.00294 0.00760 0.01110 50 4PZ -0.01122 -0.00502 0.01386 0.00200 -0.00219 51 5PX 0.22300 -0.01828 -0.48609 -0.33494 0.20053 52 5PY -0.11189 -0.02351 0.09411 0.00634 -0.15629 53 5PZ 0.26092 0.09243 -0.42848 -0.28917 0.13527 54 6PX 0.19171 0.11242 -0.18570 0.01500 0.11068 55 6PY -0.03860 -0.10885 0.03934 0.19951 0.12565 56 6PZ 0.00177 0.11841 -0.32660 -0.16169 0.21559 57 7D 0 -0.16720 -0.11020 0.00175 0.00255 0.06069 58 7D+1 -0.06635 -0.00602 0.16887 -0.04543 -0.08553 59 7D-1 0.02868 -0.16294 -0.07031 -0.03921 0.03786 60 7D+2 0.13845 -0.02311 -0.05531 0.21799 0.14608 61 7D-2 -0.08283 0.27106 0.01469 0.16148 0.03221 62 8D 0 0.26706 0.18326 -0.01052 -0.01589 -0.10110 63 8D+1 0.12971 0.01073 -0.31614 0.06072 0.16581 64 8D-1 -0.06113 0.28690 0.12257 0.09703 -0.06154 65 8D+2 -0.22816 0.04699 0.08491 -0.38256 -0.26220 66 8D-2 0.12915 -0.47339 -0.03725 -0.25688 -0.05249 67 4 Cu 1S 0.02335 0.02199 -0.01333 -0.00729 0.04348 68 2S 0.13495 0.06320 -0.05455 -0.05617 0.08081 69 3S 0.70531 -0.59037 -0.33889 -1.47510 -0.73666 70 4PX 0.01510 0.00817 0.00471 -0.01051 -0.00406 71 4PY 0.00280 0.00418 0.00215 -0.00699 0.00024 72 4PZ 0.00168 -0.00206 -0.00215 -0.01051 -0.00087 73 5PX -0.21144 -0.25700 -0.14513 0.28578 -0.03103 74 5PY 0.29751 -0.04730 0.43805 0.23670 -0.26579 75 5PZ -0.30945 0.16595 0.48725 0.43757 -0.03272 76 6PX 0.06983 -0.04377 -0.03874 0.00705 0.14360 77 6PY 0.07923 0.02708 0.13332 -0.56033 0.06805 78 6PZ 0.07229 0.07880 0.35145 -0.00671 0.05297 79 7D 0 0.07272 -0.00843 0.01722 -0.06901 0.07902 80 7D+1 -0.01880 0.04061 -0.11605 0.03946 0.08852 81 7D-1 -0.01419 0.06281 -0.00930 0.14104 0.09200 82 7D+2 0.03896 0.09712 -0.06726 -0.16016 0.06660 83 7D-2 -0.07330 -0.08049 -0.04784 -0.08375 0.03869 84 8D 0 -0.09840 0.01122 -0.04449 0.09500 -0.12404 85 8D+1 0.04502 -0.05878 0.18491 -0.09370 -0.15463 86 8D-1 0.03650 -0.11246 0.02409 -0.26302 -0.18328 87 8D+2 -0.05459 -0.14834 0.13403 0.26554 -0.06410 88 8D-2 0.11292 0.14062 0.07058 0.13987 -0.03208 89 5 Cu 1S 0.00338 -0.09300 -0.03855 -0.00113 -0.08009 90 2S 0.00760 -0.16563 -0.05373 -0.00153 -0.20134 91 3S -0.07712 1.67280 1.24485 0.06537 0.10547 92 4PX 0.00224 0.00857 0.00632 -0.00075 -0.00435 93 4PY 0.00164 0.00414 -0.01585 -0.00068 -0.01269 94 4PZ 0.00292 -0.00792 0.00208 -0.00190 0.00726 95 5PX -0.01994 -0.41205 -0.37222 0.10141 0.13893 96 5PY -0.02942 0.15516 0.09319 0.08121 0.06711 97 5PZ -0.05358 0.21213 0.21919 0.18018 -0.10633 98 6PX -0.14744 -0.14882 -0.06380 0.01610 -0.22686 99 6PY -0.10230 0.10204 -0.07692 0.01680 -0.02863 100 6PZ -0.24971 0.05918 0.06450 0.02983 0.14317 101 7D 0 0.00870 -0.02332 0.05572 -0.06369 0.00540 102 7D+1 -0.13997 0.00976 0.02456 0.03263 -0.06107 103 7D-1 0.21930 0.00659 0.10140 -0.00575 -0.16642 104 7D+2 -0.18347 -0.01462 0.11111 0.04596 -0.08442 105 7D-2 0.08688 -0.04419 0.03321 0.02577 0.16364 106 8D 0 -0.00639 0.02673 -0.08506 0.11749 0.00028 107 8D+1 0.23408 -0.02596 -0.06344 -0.06576 0.12215 108 8D-1 -0.36963 -0.00718 -0.18579 0.01914 0.30495 109 8D+2 0.30632 0.02606 -0.17581 -0.09079 0.15632 110 8D-2 -0.14861 0.05349 -0.03248 -0.04370 -0.28282 111 6 Cu 1S -0.02294 0.02444 -0.01685 0.00671 0.04484 112 2S -0.13026 0.06625 -0.06559 0.06310 0.09328 113 3S -0.68088 -0.74737 -0.40856 1.54008 -0.65002 114 4PX -0.00405 0.00440 0.00334 -0.00688 -0.00181 115 4PY 0.00156 0.00271 0.00088 -0.00314 0.00320 116 4PZ 0.01457 -0.00755 -0.00293 -0.01657 0.00097 117 5PX -0.03431 -0.25803 -0.60998 0.30214 0.16718 118 5PY -0.46674 -0.03676 0.11101 0.18679 -0.16758 119 5PZ -0.05280 0.15172 -0.22795 0.43770 0.22310 120 6PX 0.06412 -0.10512 -0.35653 -0.22348 -0.00159 121 6PY -0.00708 -0.04018 -0.07010 0.44361 -0.03355 122 6PZ 0.13286 0.01422 -0.09953 -0.27749 -0.11532 123 7D 0 0.07679 -0.00406 -0.11148 0.04688 0.04333 124 7D+1 0.02268 0.00596 -0.03087 -0.15930 0.09542 125 7D-1 -0.06143 0.12736 -0.09044 0.05573 0.08523 126 7D+2 -0.02743 0.03575 0.04458 0.00596 0.07667 127 7D-2 -0.02222 -0.06388 -0.02209 0.16668 0.06468 128 8D 0 -0.11981 0.01772 0.19416 -0.07813 -0.03960 129 8D+1 -0.05344 -0.01861 0.03205 0.30229 -0.19683 130 8D-1 0.07745 -0.20132 0.16183 -0.07148 -0.12649 131 8D+2 0.03446 -0.06611 -0.06552 -0.00004 -0.12400 132 8D-2 0.02814 0.11253 0.02074 -0.27556 -0.06718 133 7 Cu 1S 0.00508 0.07364 0.04708 0.00061 -0.00802 134 2S 0.00563 0.12411 0.12305 -0.00218 0.03751 135 3S -0.19352 -1.62602 0.61097 -0.04799 0.41653 136 4PX 0.00984 -0.00144 -0.00088 0.00030 -0.00008 137 4PY 0.00558 0.00252 0.02020 -0.00061 0.01166 138 4PZ 0.01321 -0.00030 -0.00721 -0.00047 -0.00458 139 5PX 0.05427 -0.26215 -0.07435 -0.12441 0.24715 140 5PY 0.05454 -0.12725 -0.17726 -0.05153 -0.12174 141 5PZ 0.16184 0.21992 0.14118 -0.14318 -0.07783 142 6PX -0.16136 -0.18746 -0.06560 -0.19513 0.15274 143 6PY -0.07728 0.07978 0.15449 -0.09845 -0.28433 144 6PZ -0.18508 0.10307 -0.00803 -0.27474 -0.00656 145 7D 0 -0.11480 -0.07634 0.02454 -0.07066 0.05875 146 7D+1 0.05532 -0.04371 -0.17326 -0.01689 0.01175 147 7D-1 -0.02049 0.01838 -0.01175 0.04946 0.08949 148 7D+2 0.06467 -0.01138 0.14864 -0.02396 0.13112 149 7D-2 0.04302 -0.13751 0.05484 0.04674 0.03092 150 8D 0 0.14545 0.10644 -0.03709 0.14416 -0.10453 151 8D+1 -0.08488 0.06917 0.31723 0.02805 -0.03765 152 8D-1 0.04563 -0.04122 0.02791 -0.09402 -0.16622 153 8D+2 -0.10375 -0.00560 -0.25750 0.03993 -0.22307 154 8D-2 -0.04668 0.20415 -0.09030 -0.09489 -0.04536 155 8 C 1S -0.00062 0.02631 0.00394 0.00120 0.01495 156 2S 0.00170 -0.16686 -0.45055 -0.01885 0.03841 157 3S -0.03049 0.14504 0.95426 0.03126 -0.20899 158 4PX -0.07424 -0.00653 -0.06301 0.04051 -0.09413 159 4PY -0.05814 -0.03211 0.02145 0.01051 0.16194 160 4PZ -0.10373 0.01800 0.03118 0.05696 0.00313 161 5PX 0.22784 0.02239 0.63789 -0.00534 0.53902 162 5PY 0.15818 -0.00681 -0.36442 0.01777 -0.30022 163 5PZ 0.37318 -0.03891 -0.27468 0.00280 -0.25964 164 9 O 1S 0.00026 -0.00464 0.00582 -0.00004 -0.00609 165 2S -0.00267 0.03413 -0.04198 0.00079 0.02810 166 3S 0.00403 -0.03257 -0.15178 -0.00420 0.04880 167 4PX 0.14344 0.03292 0.34542 -0.08165 0.36194 168 4PY 0.08344 0.09526 -0.18546 -0.04362 0.01217 169 4PZ 0.24617 -0.06742 -0.14411 -0.10565 -0.27024 170 5PX -0.25017 -0.05386 -0.66644 0.13123 -0.66108 171 5PY -0.15535 -0.11757 0.34503 0.06459 0.14101 172 5PZ -0.42535 0.09869 0.28608 0.17114 0.42790 141 142 143 144 145 V V V V V EIGENVALUES -- 0.86111 0.86972 0.87597 0.87818 0.89765 1 1 Cu 1S 0.05004 0.01986 0.10829 -0.00710 -0.03527 2 2S 0.11332 0.01017 0.22925 -0.02466 -0.08711 3 3S -1.19640 -0.72868 -1.13238 0.10152 0.21333 4 4PX -0.00251 -0.00983 0.00219 0.01015 -0.00683 5 4PY -0.00211 -0.00378 0.00775 0.00013 0.01068 6 4PZ -0.00363 0.00188 -0.00389 -0.00250 -0.00429 7 5PX 0.19462 0.20137 0.07847 -0.20858 0.15200 8 5PY 0.01489 0.15907 0.04126 0.03776 -0.28425 9 5PZ 0.25372 0.11018 0.19857 0.04162 0.19547 10 6PX 0.05023 -0.22322 0.01780 0.24835 -0.14130 11 6PY 0.24751 -0.03843 0.34771 -0.09896 0.15895 12 6PZ 0.13191 0.11007 -0.12377 -0.13911 -0.18586 13 7D 0 0.00899 -0.02682 0.11240 0.16261 0.10779 14 7D+1 0.03250 0.02423 0.00491 0.06475 0.07055 15 7D-1 0.09588 -0.02444 0.05566 -0.14415 -0.02824 16 7D+2 0.01744 0.13686 -0.00136 -0.16903 0.10630 17 7D-2 0.10837 -0.01402 -0.01283 -0.08962 0.06809 18 8D 0 -0.03129 0.04786 -0.19610 -0.30374 -0.20637 19 8D+1 -0.06328 -0.04288 -0.02651 -0.13312 -0.13341 20 8D-1 -0.17904 0.04085 -0.11339 0.27220 0.04805 21 8D+2 -0.03716 -0.24463 0.00023 0.30885 -0.18875 22 8D-2 -0.20450 0.03018 0.00966 0.15787 -0.12649 23 2 Cu 1S -0.12348 0.01028 -0.00323 0.00368 -0.01899 24 2S -0.11389 0.01057 0.00912 0.00030 0.05217 25 3S 3.93838 -0.29626 0.56020 -0.25060 1.85149 26 4PX 0.01467 -0.00734 -0.00140 -0.00391 0.01678 27 4PY 0.01802 -0.00699 0.00566 -0.00427 0.00575 28 4PZ -0.01820 -0.00997 -0.00543 -0.00366 -0.01377 29 5PX -0.01461 0.22604 -0.19690 0.31508 -0.49003 30 5PY -1.09182 0.20441 0.10928 0.13147 -0.38763 31 5PZ 0.48710 0.27377 0.28790 0.26166 0.50027 32 6PX -0.20750 0.23691 0.74062 -0.52544 0.58262 33 6PY -0.45596 0.27387 -0.64336 0.02557 -0.80012 34 6PZ 0.37413 0.42750 -0.40587 -0.32763 -0.07452 35 7D 0 -0.09611 -0.13931 0.08994 0.07192 0.04094 36 7D+1 -0.04128 -0.00127 0.04010 -0.04351 -0.09379 37 7D-1 0.10387 0.06320 0.01911 -0.00630 0.05541 38 7D+2 0.04711 -0.01814 0.01501 -0.04524 0.14659 39 7D-2 -0.19085 0.09108 0.09294 -0.07012 0.02294 40 8D 0 0.14574 0.26503 -0.12821 -0.11103 -0.06497 41 8D+1 0.08956 -0.00144 -0.06365 0.07416 0.16775 42 8D-1 -0.19862 -0.11740 -0.03695 0.00162 -0.11813 43 8D+2 -0.12643 0.03160 -0.01437 0.07601 -0.27136 44 8D-2 0.30692 -0.17338 -0.13624 0.10013 -0.01535 45 3 Cu 1S 0.04920 -0.03277 0.09317 -0.05343 -0.03511 46 2S 0.11240 -0.04210 0.20523 -0.10637 -0.08773 47 3S -1.19607 0.94095 -0.97063 0.52504 0.18179 48 4PX 0.00360 0.00410 -0.00111 -0.00648 -0.00340 49 4PY 0.00121 -0.00199 0.00654 -0.00257 0.01285 50 4PZ 0.00316 -0.00990 -0.00107 0.00950 0.00202 51 5PX -0.14146 0.07735 -0.04793 0.19930 0.00496 52 5PY -0.17997 0.05618 -0.10139 -0.00789 -0.37760 53 5PZ -0.21152 0.30932 -0.16164 -0.05976 -0.03723 54 6PX -0.15969 0.19488 -0.13441 -0.21554 0.02552 55 6PY 0.12199 -0.07910 0.31552 -0.11264 0.27839 56 6PZ -0.22212 -0.15556 -0.09947 0.20413 0.08568 57 7D 0 0.10830 -0.07749 0.06151 0.19439 0.07074 58 7D+1 0.07022 0.07474 0.01073 -0.12906 0.00479 59 7D-1 -0.02687 -0.10588 0.03132 0.00382 0.09716 60 7D+2 0.08078 -0.04032 0.12883 0.06802 0.02330 61 7D-2 0.01591 -0.01167 -0.03934 -0.14057 0.13827 62 8D 0 -0.20137 0.13821 -0.12996 -0.33954 -0.12730 63 8D+1 -0.13497 -0.13134 -0.02672 0.24856 -0.01899 64 8D-1 0.04370 0.19148 -0.05752 -0.00131 -0.17703 65 8D+2 -0.15625 0.07728 -0.23846 -0.13421 -0.04548 66 8D-2 -0.04081 0.01836 0.08177 0.26537 -0.25836 67 4 Cu 1S 0.01415 -0.00117 0.04173 -0.01725 -0.01503 68 2S -0.15780 -0.08611 0.05135 -0.06140 -0.13531 69 3S -2.91604 -0.49397 -1.93170 -0.05322 -0.84528 70 4PX -0.01108 -0.00988 0.00674 0.00007 -0.02362 71 4PY 0.00260 -0.01612 0.03353 -0.01867 -0.02538 72 4PZ -0.01820 -0.00227 -0.00937 -0.01277 -0.01008 73 5PX 0.35983 0.08724 0.51551 -0.12977 0.18766 74 5PY -0.31960 -0.10054 0.30753 0.14846 -0.96231 75 5PZ 0.86427 0.45552 0.27070 0.38555 0.21206 76 6PX 0.26411 0.28985 -0.03665 0.14192 -0.04740 77 6PY 0.01285 0.27079 0.32200 -0.06109 0.25995 78 6PZ 0.56577 -0.01284 0.87641 -0.27757 0.20882 79 7D 0 -0.09091 -0.16499 0.03830 -0.02601 0.05478 80 7D+1 -0.04609 0.07091 -0.01980 0.04785 -0.03375 81 7D-1 -0.06682 -0.02459 0.02518 -0.05393 -0.02325 82 7D+2 0.01092 0.16017 0.04649 -0.08075 0.10985 83 7D-2 0.01615 0.04151 0.05913 0.02676 0.06529 84 8D 0 0.16812 0.26971 0.00489 0.00290 -0.13421 85 8D+1 0.09070 -0.13553 0.03236 -0.09261 0.07541 86 8D-1 0.16189 0.04330 -0.06632 0.09480 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0.32044 -0.08859 107 8D+1 0.07687 -0.02119 0.03404 0.06542 -0.20467 108 8D-1 0.15964 -0.23028 -0.10656 -0.24255 -0.28247 109 8D+2 0.33343 -0.00530 -0.11348 0.14932 -0.16001 110 8D-2 0.34490 -0.27971 -0.30681 -0.17646 0.06448 111 6 Cu 1S 0.01133 -0.01210 0.04195 -0.00729 -0.01497 112 2S -0.14817 0.08056 0.08646 0.02599 -0.13300 113 3S -2.71348 1.18255 -1.40174 1.08005 -0.80687 114 4PX 0.00892 -0.00332 -0.01096 -0.01408 0.00707 115 4PY 0.01473 0.00165 0.02853 -0.00820 -0.00650 116 4PZ 0.00938 -0.01346 -0.02624 0.00052 0.03361 117 5PX -0.38497 0.35119 0.17341 0.40653 0.25115 118 5PY -0.76097 0.44945 0.03565 0.07600 -0.93500 119 5PZ -0.27598 0.20828 -0.49490 0.38033 0.31757 120 6PX -0.36281 0.13665 -0.85569 0.20741 -0.30147 121 6PY -0.35121 -0.02846 -0.17940 0.06480 0.13174 122 6PZ -0.32346 0.48840 -0.20891 0.19225 -0.15568 123 7D 0 0.00721 -0.18039 0.00255 -0.02281 0.05328 124 7D+1 -0.08897 0.10366 -0.00961 -0.02999 -0.07166 125 7D-1 -0.05696 -0.10064 0.02556 0.04590 0.04088 126 7D+2 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0.09003 146 7D+1 0.02397 0.07087 -0.04416 -0.03233 -0.09425 147 7D-1 0.02853 -0.08453 -0.13357 0.01331 0.00816 148 7D+2 0.06241 0.08755 -0.12290 -0.01941 0.14026 149 7D-2 0.07052 -0.01302 -0.02278 -0.09697 0.13232 150 8D 0 -0.09960 0.08167 0.01436 -0.31525 -0.15469 151 8D+1 -0.01818 -0.11700 0.09939 0.04010 0.18609 152 8D-1 -0.03386 0.14564 0.25488 -0.02852 0.00404 153 8D+2 -0.11242 -0.14024 0.21441 0.02318 -0.24523 154 8D-2 -0.13575 0.03853 0.02424 0.16260 -0.24298 155 8 C 1S 0.00890 -0.00561 0.04906 -0.01423 -0.01145 156 2S -0.63274 0.14898 -1.27850 0.37474 0.73441 157 3S 1.51659 -0.30433 2.65403 -0.78072 -1.41513 158 4PX 0.01942 0.05246 0.06936 0.03264 0.05110 159 4PY 0.28629 0.00884 0.07953 0.00693 0.08727 160 4PZ -0.12063 0.07671 -0.03352 0.08709 -0.07133 161 5PX -0.07175 -0.22760 -0.33887 0.07933 -0.67031 162 5PY -0.31134 -0.10968 0.37828 -0.12833 -0.15696 163 5PZ 0.14899 -0.28276 0.00272 -0.05905 0.54835 164 9 O 1S 0.00452 0.00021 -0.00837 0.00232 0.00261 165 2S -0.06240 0.00201 0.03987 -0.01122 -0.00088 166 3S -0.15056 0.02995 -0.25076 0.07601 0.09443 167 4PX -0.02719 -0.10368 -0.20273 0.00215 -0.22880 168 4PY 0.15715 -0.07831 0.31051 -0.13030 0.15627 169 4PZ -0.05453 -0.10882 -0.04643 -0.07949 0.09269 170 5PX 0.08463 0.20907 0.42120 -0.03741 0.51966 171 5PY -0.06887 0.13008 -0.41611 0.18554 -0.29555 172 5PZ -0.00938 0.24204 -0.01639 0.15211 -0.23919 146 147 148 149 150 V V V V V EIGENVALUES -- 0.94889 0.96788 0.98828 0.99418 1.04099 1 1 Cu 1S -0.15438 0.16324 0.04409 -0.00357 0.03430 2 2S -0.26103 0.29688 0.12008 0.00088 0.05058 3 3S 2.87369 -1.30162 -0.46818 -0.39669 -0.36473 4 4PX 0.00053 -0.00338 -0.00198 -0.01250 -0.00505 5 4PY 0.00616 -0.00838 -0.01033 0.00120 -0.00508 6 4PZ 0.01504 -0.00264 -0.00169 -0.01277 0.00434 7 5PX -0.00551 0.14186 -0.00466 0.21213 0.20947 8 5PY -0.72145 0.30766 0.15816 -0.01809 0.09371 9 5PZ -0.34632 0.05133 -0.03301 0.16483 -0.03962 10 6PX 0.00944 0.00840 0.04218 -0.03454 0.02183 11 6PY -0.27650 0.27751 0.10770 0.11821 0.01365 12 6PZ -0.19257 0.15623 0.07746 0.03518 0.11829 13 7D 0 0.03600 -0.05974 -0.03899 0.10448 0.02301 14 7D+1 -0.16317 -0.04647 -0.00465 0.28843 -0.00112 15 7D-1 -0.14733 0.12951 0.10581 0.02654 -0.06455 16 7D+2 0.04347 -0.07891 -0.09166 -0.01074 -0.09688 17 7D-2 0.18243 0.05857 0.07576 -0.00497 0.17081 18 8D 0 -0.10151 0.14845 0.07936 -0.20629 -0.04260 19 8D+1 0.33825 0.08087 0.01387 -0.58711 -0.00598 20 8D-1 0.32804 -0.27817 -0.20210 -0.04608 0.13274 21 8D+2 -0.11811 0.17179 0.18012 0.02890 0.21863 22 8D-2 -0.35945 -0.12553 -0.15161 0.02260 -0.37381 23 2 Cu 1S -0.00057 0.00104 0.00951 -0.00759 0.08235 24 2S -0.00103 -0.08806 0.01757 -0.01310 0.16761 25 3S 0.00013 -0.92005 0.19751 -0.02444 -0.94884 26 4PX -0.01040 -0.00178 0.00992 0.02284 -0.00164 27 4PY -0.00592 -0.00302 0.00929 -0.00952 -0.01587 28 4PZ -0.01353 0.00206 -0.01116 -0.01163 0.00849 29 5PX 0.08306 0.33433 0.12597 0.11938 0.19988 30 5PY 0.05606 0.46061 -0.16589 0.05387 0.09703 31 5PZ 0.13277 -0.41492 -0.01896 -0.10393 -0.19080 32 6PX -0.39068 0.49924 0.03685 0.11190 0.11526 33 6PY -0.22938 0.05456 0.02045 -0.03918 0.14883 34 6PZ -0.53784 -0.37882 -0.07811 -0.07054 -0.18077 35 7D 0 0.00126 0.00378 0.02691 0.09134 0.04032 36 7D+1 -0.03572 -0.04356 0.08680 0.18596 -0.02949 37 7D-1 0.03871 0.03274 0.10845 0.04691 -0.10833 38 7D+2 -0.03876 0.06434 0.04633 -0.02889 -0.02734 39 7D-2 0.01687 -0.01432 -0.03873 0.09960 0.13141 40 8D 0 0.01071 -0.01991 -0.06754 -0.18554 -0.07506 41 8D+1 0.09414 0.10735 -0.15473 -0.31996 0.10844 42 8D-1 -0.12402 -0.00997 -0.21069 -0.07435 0.22155 43 8D+2 0.11222 -0.10652 -0.10747 0.03367 0.02835 44 8D-2 -0.05752 -0.03035 0.04713 -0.22082 -0.26298 45 3 Cu 1S 0.14547 0.16467 0.05915 -0.00134 0.04391 46 2S 0.24013 0.30002 0.14553 0.00467 0.06775 47 3S -2.76996 -1.30391 -0.75045 -0.44915 -0.58054 48 4PX 0.01405 0.00382 0.00578 0.00534 -0.00231 49 4PY 0.00342 -0.00381 -0.00620 0.01185 -0.00505 50 4PZ 0.00616 0.00762 0.00839 0.01269 0.00729 51 5PX -0.52517 -0.08803 -0.08653 -0.05170 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0.00028 0.01048 72 4PZ -0.01829 0.02513 -0.01364 0.00115 -0.01655 73 5PX 0.07713 -0.31965 0.12736 -0.00352 -0.09442 74 5PY -0.97670 -0.00044 0.26528 -0.15434 -0.33155 75 5PZ 0.63024 -0.59467 0.19249 -0.16014 0.15495 76 6PX -0.07926 -0.00218 0.03783 0.13149 0.03778 77 6PY -0.34873 0.26504 -0.00273 0.01827 0.03072 78 6PZ 0.22324 -0.25413 0.02106 -0.03121 -0.14339 79 7D 0 0.03535 -0.00206 0.03115 0.00834 0.01915 80 7D+1 0.00654 -0.05993 0.18440 0.03615 0.02077 81 7D-1 0.04019 0.10600 0.13959 -0.01059 -0.12584 82 7D+2 -0.10717 0.11760 -0.09898 0.03703 -0.01509 83 7D-2 -0.02449 0.01685 0.00587 -0.03298 0.10374 84 8D 0 -0.08284 -0.03635 -0.05951 -0.00921 -0.04917 85 8D+1 -0.03199 0.08969 -0.35366 -0.09095 -0.03579 86 8D-1 -0.10167 -0.20412 -0.25978 0.01002 0.26189 87 8D+2 0.24333 -0.31127 0.19938 -0.07011 -0.00701 88 8D-2 0.08464 -0.00491 -0.00879 0.08555 -0.18466 89 5 Cu 1S -0.00528 0.21361 0.05409 0.03877 0.07749 90 2S -0.00917 0.42191 0.08469 0.03763 0.14680 91 3S 0.05854 -2.70349 -0.33449 -0.95094 -0.21580 92 4PX 0.00116 -0.01954 0.00019 -0.00720 0.00860 93 4PY 0.00032 0.00231 0.00475 -0.00352 -0.01589 94 4PZ 0.00128 0.01242 -0.00192 0.00628 0.00049 95 5PX 0.13067 0.59634 0.03952 0.33179 -0.05140 96 5PY 0.09665 0.05879 -0.15133 -0.07002 0.10566 97 5PZ 0.21520 -0.42972 0.05196 -0.19281 0.00601 98 6PX 0.21132 0.37339 0.06161 0.08610 0.00260 99 6PY 0.14373 -0.30715 -0.01535 -0.02460 -0.00209 100 6PZ 0.31967 -0.12666 -0.00708 -0.04160 0.01741 101 7D 0 -0.11073 -0.07040 0.01867 -0.03024 -0.00470 102 7D+1 0.00572 -0.26469 0.20626 -0.10836 -0.01711 103 7D-1 0.03021 -0.00231 0.16388 -0.05990 -0.15701 104 7D+2 0.00894 0.14332 0.00398 0.01067 -0.10879 105 7D-2 0.06953 -0.09448 -0.08244 -0.00132 0.09461 106 8D 0 0.23275 0.14016 -0.03595 0.08277 0.03052 107 8D+1 -0.02261 0.54402 -0.40962 0.23479 0.04391 108 8D-1 -0.04914 0.01176 -0.33732 0.11815 0.32982 109 8D+2 -0.03104 -0.29262 -0.01894 -0.01884 0.23714 110 8D-2 -0.14034 0.18191 0.17307 0.03775 -0.16644 111 6 Cu 1S -0.02034 -0.02464 -0.02210 0.01913 -0.03910 112 2S 0.09238 0.08506 -0.07829 0.08193 -0.10582 113 3S 2.26548 2.86235 0.28828 0.37294 0.33346 114 4PX -0.01659 -0.01200 0.00953 0.00129 0.01339 115 4PY -0.00693 -0.01932 -0.00148 -0.00356 0.01123 116 4PZ -0.00643 -0.03046 0.01983 -0.00748 -0.01086 117 5PX 0.14244 0.38195 -0.18470 0.19800 -0.05139 118 5PY 1.10179 0.43881 0.16977 -0.00919 -0.22567 119 5PZ -0.28694 0.40765 -0.30807 0.11956 0.18879 120 6PX 0.10138 0.12066 0.01589 0.08560 0.13378 121 6PY 0.35654 0.33990 0.00474 -0.01201 0.09863 122 6PZ -0.19526 -0.08003 -0.06216 -0.11821 -0.03230 123 7D 0 0.06005 0.05662 0.04849 -0.00723 0.05559 124 7D+1 -0.10585 -0.04573 0.23468 -0.00469 -0.03186 125 7D-1 0.05071 0.05691 0.03630 0.06067 -0.06693 126 7D+2 -0.00328 0.14200 -0.01321 -0.01498 -0.07301 127 7D-2 0.01754 -0.03619 -0.03792 0.00118 0.11825 128 8D 0 -0.15125 -0.10973 -0.08976 0.01889 -0.10298 129 8D+1 0.24605 0.10887 -0.44494 -0.00464 0.09485 130 8D-1 -0.08894 -0.20094 -0.06375 -0.13594 0.09811 131 8D+2 0.00169 -0.29515 0.03406 0.03875 0.13902 132 8D-2 -0.05273 0.04007 0.06937 0.01514 -0.24533 133 7 Cu 1S 0.00470 -0.06276 -0.01849 -0.04796 -0.06412 134 2S 0.00983 -0.13463 -0.02388 -0.04690 -0.09164 135 3S -0.10470 0.74749 0.83560 1.23405 1.71184 136 4PX -0.01089 0.00770 -0.01402 -0.02326 -0.01921 137 4PY -0.00774 0.01206 0.01257 -0.00605 0.02695 138 4PZ -0.01776 -0.01050 0.00277 0.01795 0.00097 139 5PX -0.05343 -0.00393 0.21837 0.35530 0.48272 140 5PY -0.01461 0.38814 -0.15775 0.19270 -0.20051 141 5PZ -0.04447 -0.15680 -0.08735 -0.32051 -0.25770 142 6PX -0.27005 -0.00490 0.02309 0.14065 0.21062 143 6PY -0.15717 0.14146 -0.02997 -0.16278 -0.00378 144 6PZ -0.36760 -0.03911 -0.03635 -0.03310 -0.16147 145 7D 0 -0.13096 -0.06349 0.04079 0.03413 0.02076 146 7D+1 -0.05555 -0.02847 0.09836 0.19341 0.04097 147 7D-1 0.15111 -0.02536 -0.04103 0.11785 -0.17731 148 7D+2 -0.06550 -0.04988 -0.08245 -0.02174 -0.16130 149 7D-2 0.11624 -0.07794 0.10219 -0.03545 0.15349 150 8D 0 0.28174 0.16134 -0.07360 -0.04420 -0.02266 151 8D+1 0.10712 0.04082 -0.18355 -0.34974 -0.08557 152 8D-1 -0.30960 0.06124 0.08589 -0.22062 0.39424 153 8D+2 0.12905 0.14699 0.16437 0.04597 0.37267 154 8D-2 -0.24588 0.20194 -0.20049 0.09521 -0.30932 155 8 C 1S 0.00048 0.00561 -0.01062 0.00859 -0.01092 156 2S -0.01112 0.72821 0.11022 0.07598 0.46612 157 3S -0.00257 -1.75065 0.28914 -0.39522 -0.87111 158 4PX 0.06412 -0.05930 0.08702 -0.04551 -0.05233 159 4PY 0.03507 -0.17406 0.24710 -0.06749 0.01543 160 4PZ 0.10160 0.11520 -0.16492 0.06226 0.02712 161 5PX -0.43695 0.06223 0.19337 0.11444 0.06845 162 5PY -0.26952 0.00550 -0.08702 -0.06849 -0.11609 163 5PZ -0.63083 -0.04236 -0.14477 -0.05814 -0.02510 164 9 O 1S 0.00056 -0.00592 -0.01197 0.00004 -0.00120 165 2S -0.00496 0.10078 0.08262 0.00784 0.04120 166 3S -0.00143 0.06380 -0.00128 0.01111 0.03126 167 4PX -0.10766 0.00355 0.05883 0.03983 0.02288 168 4PY -0.07072 -0.02525 0.11618 -0.03086 -0.03002 169 4PZ -0.16056 -0.00187 -0.09739 -0.01897 -0.00739 170 5PX 0.25685 -0.02429 -0.15196 -0.09185 -0.04909 171 5PY 0.16314 -0.09627 -0.02251 0.03036 -0.00405 172 5PZ 0.37899 0.07088 0.14209 0.05867 0.04819 151 152 153 154 155 V V V V V EIGENVALUES -- 1.05018 1.07006 1.10470 1.17613 1.17741 1 1 Cu 1S -0.02181 -0.15538 -0.07459 -0.03383 0.12330 2 2S -0.05567 -0.26589 -0.16317 0.07336 0.27284 3 3S 0.75685 2.84389 0.28380 2.21055 -0.13944 4 4PX -0.00835 0.00864 0.00421 0.00141 0.00114 5 4PY 0.00829 0.02380 0.00195 0.01999 0.01085 6 4PZ 0.01160 0.01092 -0.00148 0.02266 0.00576 7 5PX 0.13493 -0.30210 0.50511 -0.47488 0.43513 8 5PY -0.15112 -0.79768 -0.40773 -0.52328 -0.23015 9 5PZ -0.24969 -0.35141 0.13899 -0.90883 -0.22620 10 6PX -0.05994 0.01151 -0.25113 -0.06870 -0.27939 11 6PY -0.09596 -0.21916 0.19525 -0.16624 0.17599 12 6PZ 0.00310 -0.22075 -0.16748 -0.03066 -0.04625 13 7D 0 -0.00300 0.05067 0.03008 -0.07559 -0.04346 14 7D+1 0.08314 -0.06647 0.01159 -0.06786 0.05639 15 7D-1 -0.19166 -0.12872 0.02578 -0.18298 -0.04996 16 7D+2 -0.00209 0.16483 0.15498 -0.01459 0.10799 17 7D-2 0.06028 -0.17796 0.04121 -0.04974 0.05377 18 8D 0 0.01030 -0.12750 -0.07972 0.19125 0.13209 19 8D+1 -0.17903 0.15483 -0.06466 0.20114 -0.15307 20 8D-1 0.40485 0.30075 -0.06118 0.46654 0.12396 21 8D+2 0.02052 -0.36938 -0.40449 0.02782 -0.29234 22 8D-2 -0.12393 0.40133 -0.14241 0.14949 -0.16380 23 2 Cu 1S -0.00225 -0.00226 -0.00317 -0.06841 -0.05297 24 2S -0.00642 -0.00595 0.04054 -0.27628 -0.20855 25 3S -0.00886 0.02053 0.37852 -1.47633 -1.06907 26 4PX 0.01336 -0.00571 0.01494 -0.02898 0.00099 27 4PY 0.00888 -0.00268 -0.01231 -0.02353 -0.00418 28 4PZ 0.02076 -0.00814 -0.00626 0.00401 0.03450 29 5PX -0.22285 -0.15712 0.56203 1.22775 1.38624 30 5PY -0.13166 -0.06480 -0.61133 -0.48514 -0.07785 31 5PZ -0.32097 -0.18657 -0.15292 -1.14522 -0.16221 32 6PX -0.01317 -0.40898 0.37406 0.05966 0.20186 33 6PY -0.00153 -0.24466 -0.58264 0.03452 0.09402 34 6PZ -0.00052 -0.59000 -0.04491 -0.21650 0.04444 35 7D 0 -0.03155 0.07218 0.02140 0.16212 0.04386 36 7D+1 0.09097 0.01257 -0.07753 -0.02350 -0.02786 37 7D-1 -0.13305 -0.05479 -0.02281 0.02280 0.06550 38 7D+2 0.12468 0.01923 0.05764 0.15074 0.09797 39 7D-2 -0.04792 -0.06217 0.04442 0.15661 0.17185 40 8D 0 0.07656 -0.16215 -0.06267 -0.49283 -0.09858 41 8D+1 -0.18046 -0.01206 0.24090 0.03642 0.05713 42 8D-1 0.25304 0.09278 0.04450 -0.04594 -0.19688 43 8D+2 -0.24275 -0.01418 -0.19399 -0.41199 -0.26488 44 8D-2 0.08533 0.12673 -0.11823 -0.43985 -0.51863 45 3 Cu 1S 0.01780 0.15500 -0.06041 0.11591 -0.07539 46 2S 0.04903 0.26729 -0.14062 0.30028 -0.02544 47 3S -0.66534 -2.81695 0.04447 0.49963 2.19875 48 4PX 0.01568 0.01348 0.00379 -0.01413 -0.02040 49 4PY -0.00339 -0.00955 0.00039 0.00599 0.00173 50 4PZ -0.00117 0.02160 -0.00262 -0.01414 -0.01507 51 5PX -0.30966 -0.44921 0.20816 0.63137 0.54312 52 5PY 0.04528 0.35964 -0.55446 -0.10824 0.27907 53 5PZ 0.00949 -0.71334 -0.30952 0.12100 0.91110 54 6PX 0.01352 -0.25132 -0.05758 -0.11464 0.10834 55 6PY 0.05004 0.05955 0.33888 0.20059 -0.17546 56 6PZ -0.08864 -0.15542 0.13472 0.16086 0.09416 57 7D 0 -0.04138 0.13147 0.09460 0.05994 -0.10911 58 7D+1 0.03306 0.18629 -0.03576 -0.09998 -0.12642 59 7D-1 0.01415 -0.16035 0.09547 0.03892 -0.06714 60 7D+2 0.16903 0.00716 0.07424 -0.07771 -0.10309 61 7D-2 -0.13063 -0.03354 0.04530 0.03331 -0.00838 62 8D 0 0.08331 -0.30374 -0.28114 -0.18197 0.31067 63 8D+1 -0.05931 -0.42195 0.07774 0.26826 0.34082 64 8D-1 -0.03885 0.36025 -0.25168 -0.09862 0.16813 65 8D+2 -0.36501 -0.01707 -0.17470 0.19669 0.24846 66 8D-2 0.27045 0.09029 -0.13968 -0.07507 0.03298 67 4 Cu 1S 0.00256 0.05716 0.03012 0.09497 -0.08958 68 2S -0.02685 0.16321 -0.00206 0.26772 -0.38778 69 3S -0.66816 -0.36089 -1.65008 0.85937 -2.06436 70 4PX -0.00479 -0.00347 0.00024 0.01543 -0.00362 71 4PY 0.00934 -0.00658 0.01139 -0.02593 0.01676 72 4PZ -0.01664 -0.00413 -0.00384 0.00165 -0.04772 73 5PX 0.04092 -0.09552 0.12142 -0.00261 0.69557 74 5PY -0.21204 -0.70755 -1.33685 0.62075 -0.38502 75 5PZ 0.30743 -0.27557 0.14686 -0.94260 1.04839 76 6PX 0.01702 -0.22231 0.41164 0.21541 0.50218 77 6PY -0.12410 -0.23463 0.08533 -0.57311 0.19636 78 6PZ 0.03831 0.04364 0.20972 -0.33105 0.26394 79 7D 0 -0.00562 0.07619 0.03373 -0.18374 0.10650 80 7D+1 0.08699 0.04223 -0.00920 -0.10267 0.10628 81 7D-1 -0.16626 0.00101 -0.00556 0.00598 0.07145 82 7D+2 0.04660 -0.01878 -0.05367 -0.08185 -0.00823 83 7D-2 0.05544 -0.17557 -0.27250 0.11945 -0.06152 84 8D 0 0.01156 -0.13269 -0.08702 0.52352 -0.23947 85 8D+1 -0.18322 -0.08300 0.00930 0.25666 -0.30147 86 8D-1 0.32949 -0.02628 0.01292 -0.01312 -0.19684 87 8D+2 -0.09976 0.08581 0.12730 0.25997 0.04838 88 8D-2 -0.11335 0.40818 0.69696 -0.32563 0.12742 89 5 Cu 1S -0.00236 -0.00602 0.05111 0.17331 0.12369 90 2S -0.00390 -0.01292 0.11490 0.26219 0.18165 91 3S 0.03770 0.02556 -0.79959 -1.96272 -1.47898 92 4PX -0.00744 0.00579 0.00021 -0.01531 -0.01254 93 4PY -0.00443 0.00410 0.00692 -0.00333 -0.00241 94 4PZ -0.01134 0.00984 -0.00255 0.01366 0.01005 95 5PX 0.14896 -0.07043 0.15211 0.48299 0.67205 96 5PY 0.09945 -0.03979 -0.26315 -0.71427 -0.35126 97 5PZ 0.23478 -0.11653 -0.01094 -0.37260 0.14022 98 6PX 0.00290 0.20748 -0.04968 0.25755 0.13433 99 6PY 0.00731 0.12881 -0.06095 0.19642 0.09993 100 6PZ 0.00765 0.30732 0.08334 -0.18882 -0.21786 101 7D 0 0.01733 0.05745 -0.03901 -0.00703 -0.11238 102 7D+1 0.12552 -0.03616 0.01226 -0.09508 -0.01651 103 7D-1 -0.20810 0.02708 0.01486 0.06080 0.00513 104 7D+2 0.17166 -0.03386 -0.03638 -0.00820 0.07265 105 7D-2 -0.09815 -0.01407 -0.07659 -0.13903 -0.07087 106 8D 0 -0.04456 -0.12806 0.10381 0.04848 0.33149 107 8D+1 -0.26820 0.07123 -0.01560 0.24028 0.03032 108 8D-1 0.44758 -0.04771 -0.01704 -0.16567 -0.01567 109 8D+2 -0.36687 0.06378 0.09980 0.05486 -0.17203 110 8D-2 0.21238 0.03513 0.18726 0.42390 0.22371 111 6 Cu 1S -0.00093 -0.05515 0.02578 -0.06729 0.11284 112 2S 0.03077 -0.15140 -0.01925 -0.30772 0.36537 113 3S 0.64091 0.40812 -1.71466 -1.57271 1.49380 114 4PX -0.00933 -0.00487 -0.00009 0.03369 0.00073 115 4PY -0.01764 0.00014 0.01245 0.02930 -0.03551 116 4PZ -0.00184 -0.00778 -0.00723 0.00578 -0.00002 117 5PX 0.15912 -0.43549 0.34759 -0.24539 0.73124 118 5PY 0.35606 0.46458 -1.19513 -0.69504 1.24620 119 5PZ -0.02608 -0.55766 0.52591 -0.61824 0.04804 120 6PX -0.02427 0.03413 -0.02144 0.13358 0.57823 121 6PY 0.11860 0.12491 -0.18344 -0.24663 -0.28754 122 6PZ -0.02974 -0.27980 -0.47726 -0.45940 0.38266 123 7D 0 -0.05867 0.17076 -0.23585 -0.01479 0.11331 124 7D+1 0.05201 -0.05147 0.01566 0.09383 -0.11520 125 7D-1 -0.03035 -0.11232 0.08619 0.05819 -0.18724 126 7D+2 0.14740 0.02726 -0.03089 0.02483 -0.02317 127 7D-2 -0.12013 0.02379 -0.09950 -0.01994 -0.12370 128 8D 0 0.12443 -0.39853 0.59367 -0.00406 -0.30117 129 8D+1 -0.10160 0.12817 -0.04185 -0.27449 0.28657 130 8D-1 0.07218 0.22210 -0.24074 -0.10924 0.52737 131 8D+2 -0.29616 -0.06415 0.08380 -0.03407 0.08562 132 8D-2 0.24288 -0.10428 0.24866 0.07656 0.34205 133 7 Cu 1S 0.00518 0.00116 -0.03908 -0.02075 -0.00893 134 2S 0.00893 -0.00514 0.15698 -0.03173 -0.00150 135 3S -0.10218 -0.13982 3.82489 0.98485 0.73109 136 4PX 0.00300 -0.00584 -0.04144 0.00919 -0.00129 137 4PY 0.00055 -0.00587 0.00996 0.00573 0.00087 138 4PZ 0.00270 -0.01192 0.02314 0.00018 -0.00932 139 5PX 0.02676 -0.44013 1.25862 -0.00194 1.01786 140 5PY 0.03332 -0.22434 -0.27311 -0.47717 0.25215 141 5PZ 0.08573 -0.54745 -0.80784 -0.90664 0.78070 142 6PX -0.11010 -0.28984 0.59415 0.13600 0.12224 143 6PY -0.05397 -0.15243 -0.64582 -0.42129 -0.29314 144 6PZ -0.13428 -0.38838 -0.16245 0.04345 0.05769 145 7D 0 -0.01303 -0.02359 -0.07498 -0.09335 0.18850 146 7D+1 0.01179 0.08981 -0.02622 0.11790 -0.02239 147 7D-1 -0.01497 -0.12413 -0.17511 -0.02202 0.02245 148 7D+2 0.02827 0.13279 -0.16827 0.05628 -0.09429 149 7D-2 -0.00652 -0.05306 0.01379 0.06555 -0.04836 150 8D 0 0.01562 0.11988 0.18611 0.24312 -0.53411 151 8D+1 -0.02009 -0.21127 0.04959 -0.38239 0.02322 152 8D-1 0.02648 0.25918 0.41678 0.03918 -0.08430 153 8D+2 -0.05348 -0.30887 0.41048 -0.13628 0.27975 154 8D-2 0.01624 0.07992 -0.02663 -0.18912 0.12897 155 8 C 1S 0.00012 -0.00066 0.02819 -0.01692 -0.01106 156 2S -0.01617 -0.04109 0.24986 -0.38398 -0.30281 157 3S 0.03334 0.09768 -1.28017 1.22157 0.90762 158 4PX 0.02243 -0.07236 -0.01114 0.08547 -0.04472 159 4PY 0.01467 -0.04131 -0.29858 0.21366 0.07764 160 4PZ 0.03083 -0.10827 0.12542 -0.00900 -0.15040 161 5PX -0.10154 -0.24626 0.09539 0.34992 -0.08261 162 5PY -0.05507 -0.12121 -0.43560 0.24437 -0.01821 163 5PZ -0.14608 -0.34011 0.13580 0.01280 -0.47003 164 9 O 1S 0.00009 0.00042 0.00970 0.00318 0.00213 165 2S -0.00228 -0.00543 -0.04148 -0.08797 -0.05857 166 3S 0.00018 -0.00445 -0.01258 0.08177 0.04217 167 4PX -0.02271 -0.01760 0.04105 0.04087 0.02256 168 4PY -0.01217 -0.00810 -0.08466 0.03967 0.02092 169 4PZ -0.03243 -0.01891 0.00717 -0.04508 -0.03764 170 5PX 0.05285 0.10080 -0.15289 -0.16665 0.00988 171 5PY 0.03146 0.05331 0.02987 0.00516 0.08001 172 5PZ 0.07323 0.12622 0.08629 -0.02062 0.16836 156 157 158 159 160 V V V V V EIGENVALUES -- 1.18641 1.21573 1.25560 1.25992 1.28059 1 1 Cu 1S 0.03610 -0.00933 0.00810 0.16279 0.02852 2 2S 0.07869 -0.03652 -0.01145 0.31564 0.06286 3 3S -0.02475 -0.38517 -0.58001 -0.83945 -0.09130 4 4PX 0.01606 0.00026 -0.01051 -0.00411 0.00912 5 4PY 0.00233 0.00377 0.00219 0.00487 -0.00871 6 4PZ -0.00316 -0.01326 -0.01816 -0.00113 0.00811 7 5PX -0.35411 0.23903 -0.19947 -0.08117 -0.29106 8 5PY 0.03828 -0.11814 0.09912 0.23502 0.19845 9 5PZ -0.05250 0.27009 0.43307 -0.16066 -0.20145 10 6PX 0.13782 -0.15005 0.34592 0.13024 0.24343 11 6PY -0.01808 0.19323 0.07098 0.00595 -0.13277 12 6PZ 0.03289 -0.03542 -0.17044 0.27327 0.13159 13 7D 0 0.05614 0.11953 0.15117 -0.06717 -0.07326 14 7D+1 -0.05982 0.00678 -0.03245 0.00593 -0.06440 15 7D-1 -0.00435 0.02843 0.07265 -0.01444 -0.03699 16 7D+2 -0.06417 0.03043 -0.00512 -0.02579 -0.08856 17 7D-2 -0.07248 0.04130 0.01521 -0.02477 -0.06170 18 8D 0 -0.12025 -0.29240 -0.40323 0.20164 0.20118 19 8D+1 0.15364 -0.04099 0.09907 -0.00510 0.16415 20 8D-1 0.00141 -0.07850 -0.19320 0.03947 0.10213 21 8D+2 0.17224 -0.10438 0.03304 0.10407 0.24646 22 8D-2 0.19164 -0.12121 -0.00583 0.07209 0.17997 23 2 Cu 1S -0.01666 0.08098 0.00282 -0.08393 0.00924 24 2S -0.05737 0.22155 0.00399 -0.19091 0.01444 25 3S -0.22771 0.18123 -0.06406 0.41335 -0.26003 26 4PX 0.00228 -0.00282 -0.00699 -0.03352 0.00027 27 4PY -0.00155 0.01545 -0.00737 0.01150 -0.00205 28 4PZ 0.00845 -0.00339 -0.01425 0.01878 0.00409 29 5PX 0.04072 0.19009 0.33688 0.16002 0.07397 30 5PY -0.04131 -0.34370 0.24055 -0.04351 0.07871 31 5PZ -0.24967 0.04503 0.50593 -0.06958 -0.11310 32 6PX 0.09900 -0.23234 -0.11037 -1.01501 0.06745 33 6PY 0.04141 0.10000 -0.15136 0.56551 0.06199 34 6PZ 0.06054 0.11955 -0.31022 0.45201 0.10260 35 7D 0 0.07963 -0.02676 -0.06465 0.06913 0.01032 36 7D+1 0.08223 -0.14527 0.10661 0.10729 -0.10898 37 7D-1 -0.13778 -0.03721 -0.14618 0.00637 0.08563 38 7D+2 0.10066 0.11345 0.13992 -0.01148 -0.09948 39 7D-2 -0.06704 -0.04288 -0.03651 0.08453 0.04548 40 8D 0 -0.21027 0.07272 0.17644 -0.18234 -0.02452 41 8D+1 -0.21766 0.39725 -0.28971 -0.29740 0.30141 42 8D-1 0.35620 0.09890 0.39617 -0.01656 -0.23818 43 8D+2 -0.26172 -0.30825 -0.38047 0.04031 0.27334 44 8D-2 0.16609 0.11220 0.09746 -0.22477 -0.13209 45 3 Cu 1S -0.02693 -0.02224 -0.02503 0.15643 -0.04503 46 2S -0.03292 -0.05356 -0.02079 0.30499 -0.09507 47 3S 0.43715 -0.18995 0.70280 -0.75454 0.19091 48 4PX -0.01448 0.00564 -0.00928 -0.00342 0.00616 49 4PY 0.00154 0.00750 -0.01628 0.00424 0.01613 50 4PZ 0.00967 0.00124 -0.01223 0.00052 0.00156 51 5PX 0.27327 0.01992 0.46729 0.05622 -0.05372 52 5PY -0.09444 -0.31686 0.08145 0.27459 -0.35931 53 5PZ -0.11333 -0.19327 0.01376 -0.02640 -0.11572 54 6PX -0.01033 -0.12602 -0.22457 -0.20080 0.02129 55 6PY 0.04238 0.21344 -0.03603 -0.15245 0.24734 56 6PZ 0.13694 0.08221 0.28846 -0.12617 0.14033 57 7D 0 0.11346 0.02140 0.04166 0.00872 0.02925 58 7D+1 -0.04631 0.02157 -0.06777 -0.01502 0.05348 59 7D-1 0.02512 0.03280 -0.01306 -0.01624 0.09126 60 7D+2 -0.05458 0.04992 -0.12056 -0.05706 0.08294 61 7D-2 -0.01600 0.08157 -0.08283 -0.05807 0.09413 62 8D 0 -0.27803 -0.09176 -0.14576 -0.01592 -0.08918 63 8D+1 0.12332 -0.05278 0.18179 0.03675 -0.13493 64 8D-1 -0.06629 -0.10712 0.03064 0.07338 -0.23801 65 8D+2 0.13246 -0.12414 0.31688 0.16291 -0.23035 66 8D-2 0.01733 -0.21539 0.20033 0.17379 -0.25891 67 4 Cu 1S -0.06068 0.02765 -0.00710 -0.02378 -0.02435 68 2S -0.10351 0.05922 -0.04866 -0.06538 -0.07084 69 3S 0.89487 -0.23652 0.05931 0.11632 -0.46238 70 4PX -0.01873 0.01879 -0.01602 0.00922 -0.03299 71 4PY 0.00856 -0.00858 -0.02441 -0.01896 0.00607 72 4PZ 0.00812 0.00432 0.00549 -0.01552 -0.00880 73 5PX 0.24276 -0.44746 0.37158 -0.84112 0.87047 74 5PY 0.22439 -0.22447 0.38516 0.50220 0.36969 75 5PZ -0.33035 0.07131 0.14570 0.72669 0.38143 76 6PX -0.20051 0.35475 -0.15434 0.19486 -0.42676 77 6PY -0.08646 0.05751 -0.22735 -0.14065 -0.27365 78 6PZ -0.14875 0.00363 -0.07770 -0.17115 -0.11631 79 7D 0 -0.10980 0.06335 -0.00108 0.19490 -0.01209 80 7D+1 -0.00424 -0.04392 0.17806 -0.14508 0.24839 81 7D-1 0.06331 0.01567 0.19224 0.08523 -0.07220 82 7D+2 0.20552 -0.16539 -0.01230 0.05072 0.08055 83 7D-2 -0.16948 0.12328 0.13555 0.00942 0.01522 84 8D 0 0.27508 -0.17507 -0.00472 -0.54976 0.01323 85 8D+1 0.02401 0.10718 -0.48454 0.41313 -0.68454 86 8D-1 -0.16455 -0.03641 -0.51014 -0.22014 0.18190 87 8D+2 -0.50387 0.41646 0.02821 -0.16303 -0.22969 88 8D-2 0.39363 -0.29059 -0.35877 -0.02296 -0.06788 89 5 Cu 1S 0.02491 -0.07099 -0.00027 0.10628 -0.00015 90 2S 0.03563 -0.11823 -0.01182 0.38756 -0.00593 91 3S -0.25908 0.23735 -0.13756 1.90819 -0.08626 92 4PX -0.01123 -0.00294 0.00278 0.04629 0.01430 93 4PY -0.00536 -0.00416 0.00386 -0.00411 0.01058 94 4PZ -0.01158 0.00021 0.00902 -0.02821 0.02313 95 5PX 0.09661 0.02736 -0.04933 -1.17127 -0.22991 96 5PY -0.04864 -0.07443 -0.05777 -0.20523 -0.18164 97 5PZ -0.00941 0.04944 -0.22207 0.88254 -0.41012 98 6PX 0.00353 -0.12034 0.06623 0.03643 0.19403 99 6PY -0.01650 0.14741 -0.00373 0.53411 0.12469 100 6PZ -0.08121 -0.00083 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6PX -0.01160 0.13309 -0.12217 0.24075 0.02716 121 6PY -0.12507 -0.09247 0.10813 -0.06465 0.01446 122 6PZ -0.18599 -0.34796 -0.20282 -0.11807 -0.48026 123 7D 0 0.01021 -0.01831 -0.17401 -0.11155 -0.09264 124 7D+1 0.10506 0.10190 -0.22879 -0.04619 -0.06887 125 7D-1 -0.17213 -0.22227 -0.01001 -0.02205 -0.17214 126 7D+2 -0.04260 -0.00520 -0.07641 0.21969 0.17231 127 7D-2 0.12792 0.10482 -0.00411 0.09829 -0.07395 128 8D 0 -0.02581 0.06828 0.45892 0.31190 0.26459 129 8D+1 -0.26797 -0.25984 0.61219 0.15017 0.19965 130 8D-1 0.42275 0.54806 0.03957 0.05025 0.47380 131 8D+2 0.12394 0.01810 0.20323 -0.61021 -0.45091 132 8D-2 -0.30388 -0.26780 0.02148 -0.28557 0.22958 133 7 Cu 1S 0.01906 -0.17166 0.01214 -0.03640 0.00548 134 2S 0.04160 -0.38559 0.03535 -0.20417 0.00969 135 3S -0.05759 0.93583 0.03119 -1.10286 -0.00188 136 4PX -0.00697 0.01199 0.01640 0.02673 -0.00100 137 4PY 0.00004 -0.03433 0.01443 -0.00729 0.00111 138 4PZ -0.01043 0.00725 0.02851 -0.01255 0.00157 139 5PX -0.05116 -0.06172 -0.18914 -0.63141 0.04836 140 5PY -0.15446 0.76974 -0.23105 0.47028 -0.00768 141 5PZ -0.13587 -0.28895 -0.36576 0.21331 -0.07369 142 6PX 0.00080 0.30497 0.42402 -0.13529 0.08147 143 6PY 0.04498 -0.64579 0.32114 -0.11237 0.08521 144 6PZ 0.04566 0.12201 0.62049 0.22150 0.17872 145 7D 0 -0.03277 -0.13618 -0.07364 -0.03794 -0.04303 146 7D+1 -0.10212 0.08630 0.05997 -0.01761 -0.00696 147 7D-1 0.18028 0.11349 -0.06078 0.03202 0.09616 148 7D+2 -0.13282 -0.10066 0.07909 0.01811 -0.06449 149 7D-2 0.13697 -0.26233 0.03669 -0.07061 0.06560 150 8D 0 0.10370 0.34719 0.18550 0.10230 0.13694 151 8D+1 0.22954 -0.23382 -0.14815 0.04492 0.01305 152 8D-1 -0.43742 -0.28167 0.14758 -0.09027 -0.27741 153 8D+2 0.30853 0.27301 -0.19556 -0.04442 0.18131 154 8D-2 -0.34594 0.66614 -0.09874 0.19038 -0.19359 155 8 C 1S 0.00068 -0.02159 0.00068 0.01586 -0.00116 156 2S -0.08942 0.26190 -0.01472 0.10424 -0.01403 157 3S 0.23713 -0.56768 0.03651 -0.29862 0.06980 158 4PX -0.10490 0.08429 0.09151 0.03049 -0.00587 159 4PY -0.05529 0.10729 0.06141 -0.13285 0.00132 160 4PZ -0.13472 -0.11780 0.14282 0.04026 -0.01573 161 5PX 0.09988 -0.02912 -0.12742 -0.02877 0.03953 162 5PY 0.10338 -0.18470 -0.06077 -0.15860 0.05500 163 5PZ 0.08329 0.08292 -0.19420 0.04924 0.04194 164 9 O 1S -0.00121 0.01083 -0.00065 -0.00419 -0.00087 165 2S 0.01015 -0.13421 0.00571 0.08780 0.00923 166 3S -0.02246 0.19918 -0.00500 -0.14960 -0.00919 167 4PX 0.04775 -0.01086 -0.03119 -0.02055 -0.00764 168 4PY 0.03084 -0.00726 -0.01816 -0.00304 -0.00163 169 4PZ 0.05982 0.01724 -0.04962 0.00776 -0.00869 170 5PX -0.07087 0.01378 0.08349 0.04028 0.02656 171 5PY -0.04777 0.08901 0.05117 -0.06094 0.00989 172 5PZ -0.08366 -0.04452 0.12622 0.02242 0.03280 161 162 163 164 165 V V V V V EIGENVALUES -- 1.29087 1.29735 1.31900 1.32552 1.60805 1 1 Cu 1S -0.04407 0.03576 -0.01899 -0.03158 0.68621 2 2S -0.14427 0.06017 -0.08737 -0.07680 1.39682 3 3S -0.37154 -0.31131 -0.50895 -0.17260 -0.46592 4 4PX 0.00338 -0.01783 -0.00436 -0.01671 -0.00209 5 4PY -0.01730 -0.00560 -0.00859 0.00346 0.00676 6 4PZ -0.00376 0.02127 -0.00306 -0.00565 0.00704 7 5PX 0.10234 0.37781 -0.60268 0.32313 0.02729 8 5PY -0.11120 0.01508 0.43982 -0.14449 -0.87024 9 5PZ 0.72250 -0.15464 0.24867 0.21982 -0.27835 10 6PX -0.01906 -0.18188 0.71072 -0.27952 0.02778 11 6PY 0.37095 0.06323 -0.17708 0.26054 0.47982 12 6PZ -0.53253 0.13070 -0.10408 -0.13369 -0.15626 13 7D 0 0.14711 -0.17309 0.03472 0.04529 0.05168 14 7D+1 -0.00054 0.05975 -0.06524 0.04264 0.00074 15 7D-1 0.07782 -0.06751 0.03576 0.01915 -0.05964 16 7D+2 0.01910 0.03502 -0.13534 0.11228 0.07338 17 7D-2 0.01678 0.10570 -0.09165 0.10187 0.01549 18 8D 0 -0.45214 0.44856 -0.11630 -0.13790 -0.19007 19 8D+1 0.00474 -0.17130 0.20934 -0.11974 0.00341 20 8D-1 -0.22232 0.16446 -0.09962 -0.05713 0.19537 21 8D+2 -0.10266 -0.10986 0.43034 -0.33061 -0.24609 22 8D-2 -0.06452 -0.28357 0.29545 -0.28459 -0.04555 23 2 Cu 1S -0.00101 -0.03976 -0.00180 -0.01399 -0.37136 24 2S -0.00208 -0.04486 -0.00616 -0.04393 -0.92965 25 3S 0.00548 1.74716 -0.07986 -0.37536 -1.28633 26 4PX -0.03157 0.01072 -0.01457 0.01509 -0.00411 27 4PY -0.01869 0.02487 -0.01307 -0.02844 -0.04970 28 4PZ -0.04546 -0.01862 -0.02140 0.00563 0.02284 29 5PX 0.96327 -0.57819 0.60868 -0.41310 -0.64055 30 5PY 0.59082 -0.70284 0.46856 0.88046 1.53025 31 5PZ 1.41439 0.75456 0.82978 -0.23506 -0.16393 32 6PX -0.73775 0.11312 -0.33690 0.47797 0.78387 33 6PY -0.42983 -0.09930 -0.27262 -0.45713 -0.34884 34 6PZ -1.06100 -0.05187 -0.54328 -0.03413 -0.40530 35 7D 0 -0.28765 0.03709 -0.18538 0.00955 -0.07202 36 7D+1 0.07570 0.19186 0.03004 0.11609 -0.00702 37 7D-1 0.02340 0.21371 0.02550 -0.17643 0.01535 38 7D+2 0.08891 0.04269 0.00138 -0.24329 -0.03581 39 7D-2 0.14286 -0.07774 0.12338 0.08693 -0.11742 40 8D 0 0.80114 -0.08665 0.53581 -0.04178 0.25898 41 8D+1 -0.20701 -0.53653 -0.09016 -0.35750 0.03157 42 8D-1 -0.07126 -0.60052 -0.07456 0.50565 -0.06773 43 8D+2 -0.24201 -0.10968 -0.00596 0.70521 0.11409 44 8D-2 -0.40041 0.24186 -0.36063 -0.26838 0.43166 45 3 Cu 1S 0.04535 0.02299 0.00794 -0.03401 0.69276 46 2S 0.14372 0.03828 0.06401 -0.08919 1.41359 47 3S 0.32905 -0.18298 0.49759 -0.25056 -0.40983 48 4PX -0.01024 -0.02347 -0.00258 -0.00361 -0.00979 49 4PY 0.01303 -0.00541 0.00658 0.01055 0.00289 50 4PZ -0.00630 0.01278 -0.00741 0.01447 -0.00411 51 5PX 0.51566 0.35031 0.58925 -0.10617 0.56972 52 5PY 0.49996 -0.16592 -0.46584 -0.25516 -0.55415 53 5PZ 0.16334 -0.33741 -0.21994 -0.18552 0.51677 54 6PX -0.32283 -0.25532 -0.44739 -0.00735 -0.03678 55 6PY -0.56800 0.13439 0.37318 0.30218 0.43907 56 6PZ 0.06480 0.17545 0.47171 0.03175 -0.23410 57 7D 0 0.03262 0.19733 0.14849 0.08485 0.00436 58 7D+1 -0.07558 -0.06333 -0.05567 0.00441 -0.05468 59 7D-1 -0.04128 -0.00745 0.08612 0.04913 0.05081 60 7D+2 -0.11788 -0.10871 -0.00467 0.05442 -0.00108 61 7D-2 -0.08161 -0.01405 0.06931 0.07552 0.08260 62 8D 0 -0.07823 -0.54548 -0.47810 -0.22545 -0.00138 63 8D+1 0.19944 0.16199 0.17288 -0.01255 0.17879 64 8D-1 0.14896 -0.00330 -0.26724 -0.14593 -0.17373 65 8D+2 0.36654 0.27267 0.01532 -0.16364 -0.00824 66 8D-2 0.26979 0.02670 -0.20489 -0.21761 -0.28268 67 4 Cu 1S 0.04248 0.03380 -0.00471 0.03432 -0.07571 68 2S 0.07255 0.05762 -0.03275 0.09662 -0.22475 69 3S -0.37078 -0.90410 -0.50851 0.87200 0.38267 70 4PX -0.01153 -0.00845 0.01271 0.00113 -0.00694 71 4PY 0.03259 0.00055 -0.00423 -0.00900 0.03820 72 4PZ 0.02184 -0.00164 -0.02073 0.02607 -0.00311 73 5PX 0.09068 -0.04974 -0.26071 -0.06113 -0.10934 74 5PY -1.11089 -0.47236 0.59089 0.20382 -0.78840 75 5PZ -0.30409 0.43118 0.97895 -0.79962 -0.18051 76 6PX -0.01049 0.08608 0.44962 -0.10954 -0.25225 77 6PY 1.08055 0.07118 -0.51811 0.20388 0.50383 78 6PZ 0.67839 0.11315 -0.56584 0.25145 0.61724 79 7D 0 -0.09781 0.04362 0.21088 -0.16140 -0.05270 80 7D+1 0.00321 0.08170 -0.05036 -0.01627 -0.02316 81 7D-1 -0.15205 -0.09392 -0.04652 0.16369 0.04577 82 7D+2 -0.10568 -0.04619 0.06466 -0.05972 -0.08002 83 7D-2 -0.11536 0.01924 0.01786 0.06746 -0.04155 84 8D 0 0.25920 -0.14471 -0.61380 0.45385 0.16947 85 8D+1 0.00285 -0.22913 0.11909 0.04046 0.08540 86 8D-1 0.44944 0.28377 0.14153 -0.48456 -0.17903 87 8D+2 0.30601 0.13013 -0.19556 0.17460 0.26463 88 8D-2 0.31409 -0.04524 -0.07050 -0.17620 0.13845 89 5 Cu 1S 0.00157 -0.03075 -0.01010 -0.07410 0.56640 90 2S 0.00618 -0.05233 -0.02899 -0.20968 1.19420 91 3S 0.02873 0.33217 -0.07168 -0.43209 1.03568 92 4PX 0.00273 0.00258 -0.00289 -0.00286 0.02170 93 4PY 0.00107 -0.01082 0.00172 0.02533 -0.01238 94 4PZ 0.00233 0.00710 -0.00375 -0.00806 -0.00967 95 5PX -0.25348 -0.07404 0.28178 0.24675 -1.03693 96 5PY -0.14560 0.19424 0.11107 -0.12123 1.24821 97 5PZ -0.33029 -0.08675 0.33366 -0.18054 0.18626 98 6PX 0.25431 -0.09776 -0.19501 -0.01830 0.08825 99 6PY 0.16100 -0.16084 -0.11464 -0.05072 -0.72901 100 6PZ 0.36841 0.16899 -0.28835 0.08425 0.24875 101 7D 0 0.11315 0.05945 -0.12892 -0.03037 0.08482 102 7D+1 -0.04361 -0.06348 0.04552 0.00840 0.02137 103 7D-1 0.02141 -0.01335 -0.01067 0.01200 -0.05188 104 7D+2 -0.06466 0.04199 0.05044 -0.04217 0.00706 105 7D-2 -0.04352 0.07757 0.03775 -0.07975 0.16772 106 8D 0 -0.31001 -0.15521 0.38618 0.06760 -0.29187 107 8D+1 0.12607 0.16361 -0.13009 0.00184 -0.06278 108 8D-1 -0.06867 0.02803 0.02650 -0.02482 0.17213 109 8D+2 0.18522 -0.11625 -0.14858 0.09556 -0.03812 110 8D-2 0.11576 -0.20063 -0.12161 0.19546 -0.57254 111 6 Cu 1S -0.04186 0.04260 0.01082 0.03104 -0.08167 112 2S -0.06878 0.08566 0.05070 0.08663 -0.23592 113 3S 0.39665 -0.73099 0.69792 0.78092 0.43021 114 4PX 0.03559 -0.00270 -0.02709 -0.01330 -0.01399 115 4PY -0.01930 -0.00056 -0.00752 -0.01982 0.03430 116 4PZ 0.01154 -0.00044 0.00370 -0.00330 -0.01379 117 5PX -0.72821 -0.08274 1.24272 0.33909 0.39727 118 5PY 0.77969 -0.49922 0.08927 0.59478 -0.47104 119 5PZ -0.54940 0.47079 0.28010 0.08870 0.54949 120 6PX 0.96158 -0.14711 -0.87821 -0.15050 -0.78951 121 6PY -0.50448 -0.01350 0.27855 0.02134 0.16272 122 6PZ 0.68086 -0.26111 -0.00688 -0.07878 -0.16512 123 7D 0 0.10674 -0.03716 0.10352 0.10175 -0.03246 124 7D+1 0.05694 0.01860 0.03061 0.05146 0.03285 125 7D-1 0.04842 -0.05189 -0.06002 -0.08980 -0.05720 126 7D+2 0.19681 -0.07415 -0.07677 0.07083 -0.00505 127 7D-2 0.07140 0.05499 -0.22738 -0.13459 -0.09317 128 8D 0 -0.31101 0.12830 -0.27523 -0.28250 0.10834 129 8D+1 -0.16825 -0.04553 -0.07952 -0.16317 -0.11865 130 8D-1 -0.15075 0.13979 0.17973 0.24352 0.18931 131 8D+2 -0.55633 0.22028 0.20816 -0.20786 -0.00914 132 8D-2 -0.17596 -0.16951 0.67539 0.38821 0.31891 133 7 Cu 1S -0.00056 -0.04382 -0.00372 -0.05101 0.13033 134 2S -0.00334 -0.05916 -0.01033 -0.13671 0.20691 135 3S -0.02034 0.13640 -0.00747 -0.25083 -0.54423 136 4PX 0.00237 0.01218 0.02396 0.01204 0.01561 137 4PY 0.00081 -0.01379 0.01563 0.00161 -0.01199 138 4PZ 0.00254 0.00045 0.03315 -0.01399 -0.00539 139 5PX 0.17030 -0.47635 -0.65617 -0.40525 -0.19431 140 5PY 0.14173 0.18631 -0.39713 0.27614 -0.09518 141 5PZ 0.27474 0.17243 -0.93134 0.32494 0.18606 142 6PX -0.01639 0.32002 0.92321 0.09291 -0.20661 143 6PY -0.02404 -0.23641 0.57903 -0.08319 0.33140 144 6PZ -0.01675 0.02459 1.32866 -0.24707 0.02813 145 7D 0 0.02561 -0.12002 -0.17920 -0.02761 0.04377 146 7D+1 -0.04008 -0.21572 0.06007 -0.19005 0.07226 147 7D-1 0.04959 -0.03568 -0.02598 -0.04287 0.03964 148 7D+2 -0.05109 0.03980 0.09246 0.05626 0.01257 149 7D-2 0.00211 -0.10469 0.07737 -0.03613 0.03412 150 8D 0 -0.06897 0.34340 0.51924 0.09162 -0.14362 151 8D+1 0.11023 0.64480 -0.16839 0.55997 -0.21289 152 8D-1 -0.13660 0.11679 0.06384 0.12989 -0.10804 153 8D+2 0.14082 -0.12287 -0.25716 -0.15702 -0.04049 154 8D-2 -0.00524 0.28494 -0.22651 0.12059 -0.12821 155 8 C 1S 0.00008 -0.00145 -0.00286 -0.02745 0.00222 156 2S -0.00404 0.11340 0.01863 0.25065 0.16896 157 3S 0.00766 -0.49429 -0.01056 -0.28277 -0.42207 158 4PX -0.00370 -0.00765 -0.07828 0.07451 0.03201 159 4PY -0.00497 0.01856 -0.02753 0.25989 -0.04287 160 4PZ -0.00692 -0.01013 -0.13338 -0.14028 -0.00865 161 5PX -0.06873 -0.00199 0.01608 0.00887 -0.09252 162 5PY -0.03800 -0.16805 0.00275 -0.07203 -0.08169 163 5PZ -0.09907 0.07544 0.02157 0.01481 0.08708 164 9 O 1S -0.00001 0.00959 0.00003 0.00068 -0.00546 165 2S -0.00037 -0.12368 -0.00405 -0.06137 0.13412 166 3S 0.00017 0.16917 0.01154 0.18698 -0.19381 167 4PX 0.00223 0.00458 0.00529 0.00326 0.00709 168 4PY 0.00271 -0.01311 0.00419 0.03017 0.02079 169 4PZ 0.00466 0.00019 0.00728 -0.01635 -0.01611 170 5PX -0.02026 -0.00640 0.02113 -0.00784 -0.03217 171 5PY -0.01547 0.05923 0.02398 0.11026 -0.12693 172 5PZ -0.03298 -0.00642 0.02642 -0.03949 0.08464 166 167 168 169 170 V V V V V EIGENVALUES -- 1.75847 1.94097 1.97184 2.13547 2.74025 1 1 Cu 1S 0.02154 -0.22150 0.99540 0.50137 -0.44551 2 2S 0.01773 -0.48830 2.00467 0.95957 -0.79281 3 3S -0.16456 -0.65886 -1.44647 -2.02477 -1.20568 4 4PX 0.00189 -0.00904 -0.00100 0.00842 0.00750 5 4PY -0.00340 -0.01040 0.00990 -0.00551 0.01440 6 4PZ -0.00055 -0.01303 0.00423 -0.00855 0.00981 7 5PX 0.10694 0.32338 -0.51739 -0.08489 0.08891 8 5PY 0.03561 0.68395 -1.11274 -0.33359 0.27158 9 5PZ 0.03208 0.28545 -0.55421 0.03406 0.29178 10 6PX 0.17410 0.01669 0.24559 0.36134 -0.33350 11 6PY 0.02034 -0.18373 0.33849 0.04095 0.73588 12 6PZ 0.06836 0.12881 -0.14130 0.37420 -0.07883 13 7D 0 -0.01954 -0.06216 0.04373 -0.01835 -0.02103 14 7D+1 -0.00161 0.06648 -0.03371 -0.02246 -0.01074 15 7D-1 0.00615 0.02825 -0.07043 -0.00147 -0.01494 16 7D+2 -0.03622 0.02041 0.04766 0.00736 -0.04579 17 7D-2 -0.00969 0.05898 -0.02813 -0.01561 -0.02536 18 8D 0 0.06044 0.21298 -0.17060 0.05779 0.06976 19 8D+1 -0.00069 -0.22731 0.12928 0.07893 0.03259 20 8D-1 -0.01956 -0.09911 0.25475 0.01187 0.03893 21 8D+2 0.11578 -0.05329 -0.16583 -0.03330 0.17359 22 8D-2 0.02799 -0.19248 0.11376 0.04685 0.08356 23 2 Cu 1S -0.34192 -0.76259 0.02232 -0.49945 -1.24134 24 2S -0.75824 -1.59478 0.04755 -0.87594 -2.25154 25 3S -0.14025 0.03162 0.02196 3.74662 4.78321 26 4PX -0.00391 -0.02410 0.00892 -0.02398 0.03798 27 4PY -0.01493 -0.00026 0.00400 0.04962 0.01593 28 4PZ 0.00920 0.01762 0.01009 -0.00492 -0.03405 29 5PX 0.07059 0.60380 -0.31871 0.67335 -0.39834 30 5PY 0.54543 0.92680 -0.20012 -1.04953 0.26854 31 5PZ -0.26540 -0.86372 -0.37676 -0.02771 0.16170 32 6PX -0.03803 -1.06100 0.06150 -1.80143 1.29473 33 6PY -0.17440 0.63915 -0.07842 0.37506 -2.32177 34 6PZ 0.11450 0.47427 -0.05504 1.05571 0.05727 35 7D 0 -0.01643 -0.00589 0.01673 0.05717 -0.03224 36 7D+1 -0.01629 -0.08959 -0.02138 -0.00366 -0.00653 37 7D-1 -0.02718 -0.03515 0.03335 -0.00763 -0.02710 38 7D+2 -0.02228 0.02891 -0.03799 0.04203 -0.04153 39 7D-2 -0.00697 0.01672 0.00507 0.09351 -0.02879 40 8D 0 0.06935 0.03730 -0.05952 -0.20110 0.12837 41 8D+1 0.07722 0.33239 0.07822 0.02195 0.03642 42 8D-1 0.08809 0.13119 -0.12489 0.03177 0.10602 43 8D+2 0.06577 -0.09555 0.13854 -0.14994 0.15615 44 8D-2 0.04606 -0.03869 -0.02120 -0.33165 0.11757 45 3 Cu 1S 0.02986 -0.33194 -0.95717 0.52388 -0.36674 46 2S 0.03768 -0.71244 -1.92167 1.00029 -0.64907 47 3S -0.12006 -0.49703 1.51394 -2.14441 -1.39221 48 4PX 0.00178 0.01133 0.00576 0.01351 -0.00829 49 4PY -0.00265 0.00040 -0.00594 -0.00331 0.00284 50 4PZ -0.00037 0.01625 0.00286 -0.00143 -0.01370 51 5PX 0.02533 -0.39667 -0.56126 0.03540 -0.27737 52 5PY -0.03336 0.31377 0.35917 -0.24040 0.00102 53 5PZ -0.07799 -0.82208 -1.02767 0.23527 -0.25492 54 6PX 0.01676 -0.03909 -0.11191 -0.15559 -0.32362 55 6PY -0.08461 -0.22890 -0.21152 -0.28397 0.77080 56 6PZ -0.18310 0.09138 0.33791 -0.42218 -0.06176 57 7D 0 -0.01266 0.10969 0.03332 -0.00991 -0.03364 58 7D+1 0.01284 0.03329 0.06480 -0.02436 0.00295 59 7D-1 -0.02383 0.00563 -0.03480 -0.00322 -0.03172 60 7D+2 -0.01403 -0.02621 0.00608 0.00435 -0.02866 61 7D-2 -0.02475 -0.03053 -0.05266 -0.02211 -0.02535 62 8D 0 0.03835 -0.36719 -0.14345 0.03111 0.11682 63 8D+1 -0.04511 -0.12451 -0.23154 0.09064 -0.02743 64 8D-1 0.07448 -0.01235 0.12398 0.00926 0.11746 65 8D+2 0.04688 0.09394 -0.01773 -0.01601 0.09500 66 8D-2 0.07539 0.11241 0.19078 0.06493 0.08911 67 4 Cu 1S 0.23181 -0.04021 -0.41672 0.13123 0.45269 68 2S 0.52744 -0.05123 -0.84247 0.27824 0.81275 69 3S -0.87281 1.43275 0.45651 -0.47840 -1.50562 70 4PX -0.00273 0.00672 -0.00165 -0.02017 -0.01193 71 4PY -0.00160 -0.00453 0.02779 -0.01395 -0.06673 72 4PZ 0.00214 0.00395 -0.00706 0.03825 0.00175 73 5PX -0.08926 -0.10110 0.03457 -0.08593 -0.15460 74 5PY -0.30601 1.10973 -0.71057 -1.24525 0.20623 75 5PZ 0.02299 -0.19959 -0.15029 -0.39111 -0.07513 76 6PX -0.06048 -0.03632 0.24854 -0.07782 0.30343 77 6PY -0.20457 -0.09748 0.67331 0.35044 0.52867 78 6PZ 0.09476 -0.35763 -0.13679 0.23395 0.59649 79 7D 0 0.01992 -0.01774 -0.03054 -0.02960 0.00048 80 7D+1 0.00608 -0.01286 -0.00586 0.02167 -0.00784 81 7D-1 0.03056 0.03330 -0.00438 -0.02557 -0.00019 82 7D+2 0.06022 0.03701 -0.10248 -0.00533 0.00715 83 7D-2 -0.02070 0.05267 -0.02545 -0.02310 0.00752 84 8D 0 -0.09930 0.07902 0.12257 0.04580 -0.02606 85 8D+1 -0.01253 0.04893 0.03114 -0.07129 0.03355 86 8D-1 -0.10950 -0.12341 0.01543 0.11562 0.02152 87 8D+2 -0.25558 -0.12822 0.37594 -0.02440 -0.05352 88 8D-2 0.11443 -0.20200 0.08588 0.14841 0.01898 89 5 Cu 1S 0.02445 -0.03094 0.00287 -1.37031 0.36392 90 2S 0.08965 0.00259 0.00390 -2.56710 0.72407 91 3S 0.91178 0.71347 -0.02723 2.63390 -2.16175 92 4PX 0.01308 0.01804 -0.00512 0.03137 -0.00402 93 4PY 0.00223 -0.01104 -0.00186 -0.00758 0.00790 94 4PZ -0.00978 -0.00856 -0.00651 -0.01800 -0.00006 95 5PX -0.36986 -0.45833 0.08585 0.57324 -0.14405 96 5PY 0.31362 0.19279 0.04043 -0.48495 0.02258 97 5PZ 0.11983 0.24135 0.08858 -0.20652 0.08443 98 6PX -0.13231 0.27426 -0.25690 -0.16951 0.02293 99 6PY 0.05959 0.24505 -0.17111 0.28603 -0.81802 100 6PZ 0.06638 -0.34681 -0.31623 0.02580 0.38091 101 7D 0 0.02766 0.03237 -0.00992 -0.01055 0.03419 102 7D+1 0.01200 0.03632 0.01411 -0.02298 0.01146 103 7D-1 -0.01065 -0.00267 -0.02007 0.00974 0.00934 104 7D+2 0.00254 0.00074 0.02136 0.01451 0.02519 105 7D-2 0.04834 0.05164 -0.00590 -0.02428 0.04860 106 8D 0 -0.09285 -0.10277 0.02421 0.06245 -0.13295 107 8D+1 -0.03073 -0.12358 -0.04195 0.10561 -0.04363 108 8D-1 0.05036 0.00700 0.06421 -0.03313 -0.03143 109 8D+2 -0.00421 0.00349 -0.06561 -0.04819 -0.09471 110 8D-2 -0.17335 -0.16205 0.02062 0.12369 -0.19179 111 6 Cu 1S 0.21331 0.00824 0.44714 0.14231 0.51280 112 2S 0.48979 0.04020 0.89775 0.29937 0.92778 113 3S -0.82981 1.21242 -0.71216 -0.50668 -1.58166 114 4PX -0.00184 0.00176 0.00416 -0.03462 0.01612 115 4PY -0.00228 -0.00876 -0.02644 -0.02226 -0.04733 116 4PZ 0.00307 -0.00133 0.01323 0.01465 0.04138 117 5PX 0.05475 -0.32035 -0.31408 0.69354 -0.01738 118 5PY -0.21884 0.99332 0.37580 -0.76137 0.17210 119 5PZ 0.22486 -0.53158 -0.30253 0.81153 0.18026 120 6PX -0.01407 0.25707 -0.04865 -0.33677 -0.56375 121 6PY -0.19236 0.07474 -0.53479 0.17693 0.03757 122 6PZ 0.15962 0.20182 0.48825 -0.19467 -0.80445 123 7D 0 0.00514 0.06641 0.03792 -0.00665 -0.00005 124 7D+1 -0.00739 -0.01545 -0.03667 -0.00777 -0.00855 125 7D-1 0.05811 0.00834 0.06806 0.01065 -0.00214 126 7D+2 0.03786 0.04107 0.04048 -0.04216 0.00859 127 7D-2 -0.00111 0.00281 0.04199 -0.01741 0.00130 128 8D 0 0.01163 -0.25235 -0.12822 0.08776 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0.00024 0.00315 -0.00687 -0.00705 78 6PZ -0.00515 0.00448 0.00910 -0.00397 -0.00241 79 7D 0 -0.00031 0.00001 -0.00030 0.00065 0.00040 80 7D+1 -0.00010 0.00070 0.00018 0.00058 0.00032 81 7D-1 0.00029 -0.00005 -0.00022 0.00054 0.00026 82 7D+2 -0.00050 0.00088 0.00053 -0.00003 0.00008 83 7D-2 0.00028 0.00033 0.00020 -0.00018 -0.00022 84 8D 0 0.00076 -0.00016 0.00065 0.00008 -0.00026 85 8D+1 0.00092 -0.00108 0.00003 -0.00064 0.00039 86 8D-1 -0.00022 0.00013 0.00066 -0.00041 0.00055 87 8D+2 0.00054 -0.00048 -0.00032 0.00064 0.00030 88 8D-2 0.00006 -0.00001 0.00068 -0.00089 0.00064 89 5 Cu 1S -0.00003 0.00034 -0.00032 0.00350 -0.00061 90 2S -0.00001 0.00120 -0.00040 0.00293 -0.00053 91 3S -0.00030 0.00323 -0.00191 0.01992 -0.00360 92 4PX -0.00097 -0.00127 0.00162 0.01221 -0.00536 93 4PY -0.00052 -0.00075 0.00174 -0.00236 -0.00157 94 4PZ -0.00076 0.00223 0.00373 -0.00843 -0.00326 95 5PX -0.00005 -0.00304 0.00047 -0.00418 0.00433 96 5PY 0.00032 0.00019 -0.00015 -0.00077 0.00230 97 5PZ -0.00057 0.00181 -0.00105 0.00454 0.00429 98 6PX -0.00058 0.00266 0.00582 -0.00346 -0.00142 99 6PY -0.00092 -0.00433 0.00378 0.00781 -0.00272 100 6PZ -0.00036 0.00243 0.00841 -0.00065 -0.00282 101 7D 0 0.00006 -0.00002 -0.00015 0.00002 0.00022 102 7D+1 -0.00007 0.00023 0.00007 -0.00029 -0.00003 103 7D-1 0.00005 -0.00002 -0.00007 0.00005 0.00002 104 7D+2 -0.00009 -0.00013 0.00012 0.00023 -0.00014 105 7D-2 0.00001 0.00003 0.00004 -0.00006 -0.00008 106 8D 0 -0.00036 -0.00008 0.00060 -0.00005 -0.00101 107 8D+1 0.00046 -0.00148 -0.00023 0.00113 0.00006 108 8D-1 -0.00035 0.00013 0.00034 -0.00006 0.00008 109 8D+2 0.00057 0.00086 -0.00059 -0.00078 0.00044 110 8D-2 -0.00015 -0.00032 -0.00007 0.00028 0.00043 111 6 Cu 1S 0.00229 0.00180 0.00029 0.00126 0.00006 112 2S 0.00033 0.00183 -0.00105 0.00023 -0.00071 113 3S -0.00381 -0.01882 0.03122 -0.01307 0.04713 114 4PX 0.36038 0.14291 -0.30421 -0.50597 0.64010 115 4PY -0.46744 -0.42219 0.43947 -0.24637 0.49594 116 4PZ 0.52999 -0.37469 0.59032 0.17497 0.00700 117 5PX 0.00828 0.00300 -0.00487 -0.01400 0.01950 118 5PY -0.01058 -0.01363 0.01448 -0.00401 0.01537 119 5PZ 0.01062 -0.00986 0.01723 -0.00030 0.00731 120 6PX -0.01047 -0.00309 0.01423 0.00680 -0.01016 121 6PY 0.00816 0.00060 -0.00158 -0.00272 0.00810 122 6PZ -0.01016 0.00462 -0.00810 0.00031 0.00163 123 7D 0 -0.00029 0.00054 -0.00067 -0.00018 0.00025 124 7D+1 -0.00042 0.00007 0.00023 0.00067 -0.00064 125 7D-1 0.00060 0.00066 -0.00060 0.00026 -0.00052 126 7D+2 -0.00009 -0.00008 0.00021 0.00022 -0.00022 127 7D-2 0.00030 0.00030 -0.00017 0.00014 -0.00019 128 8D 0 -0.00026 -0.00043 0.00006 -0.00098 -0.00066 129 8D+1 -0.00026 -0.00059 -0.00042 -0.00110 0.00004 130 8D-1 -0.00064 -0.00072 0.00050 0.00052 -0.00029 131 8D+2 0.00024 0.00022 -0.00081 -0.00007 -0.00025 132 8D-2 -0.00060 -0.00045 -0.00029 -0.00012 0.00016 133 7 Cu 1S 0.00021 0.00233 -0.00052 0.00113 -0.00021 134 2S 0.00021 0.00215 -0.00048 0.00170 -0.00032 135 3S -0.00063 0.02252 -0.00489 0.01281 -0.00242 136 4PX 0.00207 -0.01884 -0.00228 -0.00507 -0.00044 137 4PY 0.00221 0.01461 -0.00713 -0.00019 -0.00080 138 4PZ 0.00444 0.00465 -0.01059 0.00161 -0.00245 139 5PX -0.00139 0.00485 0.00058 0.00444 0.00085 140 5PY -0.00076 -0.00703 0.00223 -0.00150 0.00123 141 5PZ -0.00199 0.00038 0.00231 -0.00137 0.00264 142 6PX 0.00455 0.00474 0.00060 -0.00038 0.00245 143 6PY 0.00271 0.00467 0.00036 -0.00315 0.00225 144 6PZ 0.00662 -0.00486 0.00291 0.00278 0.00291 145 7D 0 -0.00001 -0.00008 -0.00013 0.00003 0.00003 146 7D+1 0.00001 -0.00007 0.00011 0.00005 0.00000 147 7D-1 -0.00002 0.00011 -0.00011 -0.00007 -0.00001 148 7D+2 0.00001 0.00012 0.00011 -0.00004 0.00001 149 7D-2 -0.00002 -0.00016 0.00007 0.00009 -0.00004 150 8D 0 0.00026 0.00005 0.00061 -0.00033 -0.00030 151 8D+1 -0.00021 0.00032 -0.00030 -0.00051 0.00015 152 8D-1 0.00030 -0.00040 0.00020 0.00045 0.00000 153 8D+2 -0.00023 -0.00056 -0.00028 0.00049 -0.00002 154 8D-2 0.00011 0.00012 -0.00028 -0.00074 0.00032 155 8 C 1S -0.00020 0.00028 0.00001 -0.00059 0.00008 156 2S -0.00012 -0.00128 0.00037 -0.00250 0.00042 157 3S 0.00057 0.00764 -0.00233 0.01467 -0.00247 158 4PX -0.00183 -0.00005 -0.00091 -0.00003 0.00014 159 4PY -0.00087 -0.00134 -0.00044 0.00060 0.00002 160 4PZ -0.00298 0.00021 -0.00133 -0.00025 0.00019 161 5PX -0.00056 -0.00232 0.00082 0.00359 0.00128 162 5PY 0.00075 0.00210 -0.00041 0.00640 0.00020 163 5PZ -0.00135 0.00090 0.00130 -0.00434 0.00345 164 9 O 1S 0.00000 0.00001 0.00000 -0.00001 0.00000 165 2S 0.00001 0.00015 -0.00001 -0.00001 -0.00003 166 3S 0.00033 -0.00110 0.00005 0.00083 -0.00001 167 4PX -0.00022 -0.00011 -0.00003 0.00018 0.00009 168 4PY -0.00005 -0.00004 -0.00004 0.00033 0.00003 169 4PZ -0.00039 0.00007 -0.00003 -0.00022 0.00021 170 5PX 0.00159 0.00056 0.00030 -0.00113 -0.00065 171 5PY 0.00065 -0.00125 0.00052 -0.00219 -0.00012 172 5PZ 0.00262 0.00029 0.00026 0.00140 -0.00147 16 17 18 19 20 O O O O O EIGENVALUES -- -2.82484 -2.82464 -2.82333 -2.81623 -2.81484 1 1 Cu 1S 0.00155 0.00092 -0.00143 -0.00137 -0.00154 2 2S 0.00195 0.00043 -0.00073 -0.00128 -0.00040 3 3S 0.01063 0.00104 -0.00577 -0.00491 -0.00080 4 4PX 0.00231 0.00278 -0.00048 -0.01990 -0.06068 5 4PY 0.00496 0.00518 -0.00978 -0.02067 -0.04944 6 4PZ 0.00681 0.01267 -0.02188 -0.01901 -0.03928 7 5PX -0.00062 -0.00100 -0.00185 0.00265 0.00080 8 5PY -0.00215 0.00193 -0.00044 -0.00023 -0.00238 9 5PZ -0.00428 -0.00127 0.00242 0.00086 -0.00272 10 6PX 0.00076 0.00182 0.00780 0.00107 -0.00750 11 6PY -0.00128 -0.00532 0.00588 0.00070 0.00283 12 6PZ -0.00079 0.00373 -0.00543 -0.00055 0.00648 13 7D 0 0.00007 0.00012 -0.00028 0.00006 0.00014 14 7D+1 -0.00002 -0.00003 -0.00010 -0.00010 -0.00041 15 7D-1 0.00000 0.00022 -0.00029 -0.00013 -0.00034 16 7D+2 0.00003 -0.00003 0.00009 -0.00006 -0.00008 17 7D-2 0.00001 0.00002 -0.00003 -0.00017 -0.00049 18 8D 0 -0.00046 -0.00037 0.00128 -0.00058 -0.00061 19 8D+1 0.00030 0.00049 0.00066 0.00029 0.00198 20 8D-1 0.00038 -0.00106 0.00121 0.00028 0.00139 21 8D+2 -0.00036 0.00025 -0.00032 0.00067 0.00079 22 8D-2 0.00001 0.00006 0.00021 0.00068 0.00207 23 2 Cu 1S -0.00012 0.00210 0.00004 -0.00222 -0.00001 24 2S 0.00490 -0.00158 -0.00001 0.00001 0.00002 25 3S -0.05988 0.00115 -0.00022 -0.01421 0.00008 26 4PX 0.44432 0.70220 0.54262 0.07615 -0.00734 27 4PY 0.66022 -0.66592 0.31518 0.00662 -0.00494 28 4PZ -0.58278 -0.22194 0.77109 -0.05411 -0.01192 29 5PX 0.01362 0.01461 0.01399 0.00418 -0.00142 30 5PY 0.02212 -0.01375 0.00825 -0.00163 -0.00096 31 5PZ -0.01864 -0.00479 0.02002 -0.00213 -0.00207 32 6PX -0.00333 -0.02127 -0.01722 0.00686 0.00862 33 6PY 0.00386 0.01755 -0.01011 -0.00107 0.00530 34 6PZ 0.00095 0.00790 -0.02483 -0.00427 0.01264 35 7D 0 -0.00020 0.00087 -0.00093 -0.00002 0.00004 36 7D+1 -0.00029 -0.00050 -0.00052 0.00035 0.00001 37 7D-1 -0.00168 0.00007 0.00130 -0.00006 -0.00002 38 7D+2 -0.00136 0.00115 -0.00072 -0.00033 0.00000 39 7D-2 0.00085 0.00126 0.00101 0.00000 -0.00003 40 8D 0 -0.00013 0.00037 0.00019 0.00028 -0.00045 41 8D+1 0.00020 0.00003 -0.00019 -0.00246 0.00015 42 8D-1 0.00002 -0.00010 0.00022 -0.00033 -0.00005 43 8D+2 -0.00022 0.00020 -0.00025 0.00183 0.00022 44 8D-2 -0.00021 0.00064 0.00002 0.00078 0.00021 45 3 Cu 1S 0.00153 0.00087 0.00149 -0.00137 0.00155 46 2S 0.00194 0.00040 0.00076 -0.00126 0.00041 47 3S 0.01060 0.00079 0.00584 -0.00498 0.00109 48 4PX -0.00604 -0.01014 -0.02142 0.01345 -0.02101 49 4PY -0.00033 -0.00320 -0.00373 0.00042 -0.00197 50 4PZ -0.00575 -0.00728 -0.01045 0.03024 -0.07885 51 5PX 0.00402 -0.00018 0.00271 0.00052 -0.00332 52 5PY 0.00068 0.00249 0.00102 -0.00156 0.00065 53 5PZ 0.00257 0.00018 -0.00122 -0.00230 -0.00096 54 6PX 0.00152 -0.00023 -0.00590 0.00069 0.00956 55 6PY -0.00076 -0.00653 -0.00487 0.00048 -0.00131 56 6PZ 0.00011 0.00006 0.00836 -0.00107 -0.00329 57 7D 0 -0.00001 -0.00002 -0.00004 -0.00023 0.00063 58 7D+1 0.00000 0.00013 0.00035 -0.00008 0.00034 59 7D-1 0.00002 -0.00001 0.00006 -0.00001 0.00004 60 7D+2 0.00005 0.00020 0.00024 -0.00005 0.00004 61 7D-2 0.00006 -0.00002 0.00008 0.00001 0.00000 62 8D 0 0.00024 0.00024 0.00007 0.00116 -0.00294 63 8D+1 0.00042 -0.00044 -0.00162 -0.00019 -0.00135 64 8D-1 -0.00015 0.00024 -0.00036 0.00020 -0.00057 65 8D+2 -0.00017 -0.00103 -0.00094 0.00009 -0.00013 66 8D-2 -0.00054 0.00034 -0.00047 -0.00014 -0.00008 67 4 Cu 1S 0.00159 -0.00039 -0.00084 -0.00029 -0.00099 68 2S 0.00077 0.00011 0.00024 -0.00004 -0.00087 69 3S 0.01418 -0.00011 0.00508 -0.01430 -0.00627 70 4PX -0.01397 -0.00693 0.00213 0.01046 0.00839 71 4PY 0.04176 -0.01044 -0.02636 -0.00681 -0.00674 72 4PZ -0.07788 0.03377 0.04050 0.00312 0.00074 73 5PX -0.00131 -0.00235 -0.00117 0.00439 0.00249 74 5PY 0.00368 0.00200 -0.00249 -0.00336 -0.00129 75 5PZ -0.00598 0.00223 -0.00076 0.00189 0.00009 76 6PX -0.00063 0.00536 -0.00025 0.00107 -0.00121 77 6PY -0.00137 -0.00540 0.00760 0.00106 0.00347 78 6PZ -0.00400 -0.00649 0.00313 0.00297 0.00677 79 7D 0 0.00011 0.00000 -0.00015 0.00006 0.00004 80 7D+1 -0.00004 -0.00003 -0.00005 -0.00001 -0.00011 81 7D-1 -0.00028 0.00015 0.00020 -0.00002 0.00001 82 7D+2 -0.00015 0.00006 0.00009 -0.00005 -0.00001 83 7D-2 -0.00008 0.00007 0.00003 0.00004 0.00003 84 8D 0 -0.00076 -0.00015 0.00112 -0.00024 -0.00001 85 8D+1 0.00000 0.00055 0.00061 -0.00010 0.00067 86 8D-1 0.00118 -0.00081 -0.00083 0.00033 -0.00009 87 8D+2 0.00069 -0.00041 -0.00024 0.00022 0.00013 88 8D-2 0.00030 -0.00062 -0.00028 0.00015 0.00010 89 5 Cu 1S 0.00133 -0.00202 -0.00003 0.00046 -0.00001 90 2S 0.00163 0.00016 0.00001 0.00081 -0.00001 91 3S 0.00458 0.00235 0.00007 0.00612 -0.00010 92 4PX 0.00430 -0.02074 0.00089 -0.00039 -0.00010 93 4PY -0.00244 0.02521 0.00119 0.00141 -0.00004 94 4PZ -0.00194 0.00361 0.00188 -0.00031 -0.00013 95 5PX -0.00108 -0.00356 -0.00166 -0.00117 0.00026 96 5PY 0.00305 0.00010 -0.00094 -0.00024 0.00013 97 5PZ -0.00054 0.00249 -0.00229 0.00086 0.00031 98 6PX 0.00071 0.00495 0.00384 -0.00308 -0.00001 99 6PY 0.00396 0.00683 0.00236 -0.00177 -0.00006 100 6PZ -0.00223 -0.00647 0.00544 0.00295 -0.00003 101 7D 0 -0.00002 0.00033 0.00001 0.00000 -0.00002 102 7D+1 -0.00005 0.00015 -0.00002 0.00004 0.00001 103 7D-1 -0.00003 -0.00013 0.00003 -0.00004 -0.00002 104 7D+2 -0.00001 0.00004 -0.00003 -0.00006 0.00002 105 7D-2 -0.00001 0.00059 0.00002 0.00003 0.00000 106 8D 0 0.00023 -0.00216 -0.00020 -0.00005 0.00008 107 8D+1 0.00017 -0.00090 0.00030 -0.00026 -0.00009 108 8D-1 0.00035 0.00074 -0.00042 0.00024 0.00011 109 8D+2 0.00036 -0.00043 0.00041 0.00038 -0.00013 110 8D-2 0.00011 -0.00381 -0.00017 -0.00023 0.00000 111 6 Cu 1S 0.00167 -0.00042 0.00085 -0.00035 0.00101 112 2S 0.00086 0.00011 -0.00021 -0.00006 0.00085 113 3S 0.01486 0.00011 -0.00501 -0.01476 0.00631 114 4PX 0.04693 -0.02963 0.02373 0.00463 -0.00583 115 4PY 0.07890 -0.02461 0.04160 -0.01144 0.00923 116 4PZ 0.00682 0.00436 -0.00325 -0.00640 0.00411 117 5PX 0.00327 -0.00355 -0.00108 0.00149 -0.00141 118 5PY 0.00641 0.00130 0.00118 -0.00520 0.00176 119 5PZ 0.00071 0.00047 -0.00235 -0.00229 0.00149 120 6PX 0.00340 0.00943 0.00562 -0.00233 0.00746 121 6PY 0.00137 -0.00269 -0.00448 -0.00114 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0.00219 0.00969 161 5PX -0.00561 -0.01142 -0.00505 0.01572 0.00792 162 5PY -0.06603 0.00621 -0.00332 0.02814 0.01200 163 5PZ 0.03280 0.00495 -0.00819 -0.02223 -0.01065 164 9 O 1S 0.00352 0.00030 -0.00002 -0.00044 -0.00030 165 2S -0.00264 -0.00163 0.00012 -0.00094 0.00099 166 3S -0.03550 0.00879 -0.00033 0.02101 0.00882 167 4PX 0.00794 -0.00707 -0.04847 0.06131 -0.03027 168 4PY 0.05468 0.02006 -0.02921 0.00492 0.03920 169 4PZ -0.02525 -0.00634 -0.07208 -0.04087 0.00995 170 5PX 0.00310 0.00050 -0.02159 0.02477 -0.01770 171 5PY 0.02226 0.00904 -0.01309 -0.00124 0.01212 172 5PZ -0.01089 -0.00514 -0.03159 -0.01462 0.01003 41 42 43 44 45 O O O O O EIGENVALUES -- -0.32003 -0.31851 -0.31424 -0.31305 -0.30893 1 1 Cu 1S 0.00251 0.00326 0.00033 -0.00219 -0.00029 2 2S 0.02152 0.02696 -0.02706 0.00890 -0.03054 3 3S 0.09772 0.16701 -0.07583 -0.03585 -0.05898 4 4PX 0.00129 0.00384 -0.00855 -0.00303 0.00471 5 4PY 0.00962 0.00009 -0.00012 0.00923 -0.00584 6 4PZ -0.00679 0.00394 -0.00119 -0.00657 -0.00108 7 5PX -0.02302 -0.00197 0.02396 0.00866 -0.00169 8 5PY -0.03098 -0.02804 0.00535 -0.01885 0.01355 9 5PZ 0.00098 -0.03767 0.02322 0.01645 0.00700 10 6PX -0.00638 -0.02009 -0.01665 -0.00095 0.01587 11 6PY -0.00103 -0.02604 0.02830 0.01037 0.00424 12 6PZ -0.02560 0.01934 0.00074 0.00006 0.01068 13 7D 0 -0.18288 0.06378 0.05343 -0.18150 0.06772 14 7D+1 -0.06704 0.08049 0.00344 -0.10222 0.04754 15 7D-1 -0.02623 -0.05668 0.01990 -0.07766 -0.02218 16 7D+2 -0.12276 -0.00436 -0.12242 -0.21914 0.09616 17 7D-2 0.05044 0.07022 -0.14507 0.03273 0.21951 18 8D 0 -0.06199 0.02370 0.01896 -0.06223 0.02250 19 8D+1 -0.02390 0.02858 0.00228 -0.03660 0.01605 20 8D-1 -0.00897 -0.02039 0.00655 -0.02676 -0.00784 21 8D+2 -0.04235 -0.00269 -0.04112 -0.07540 0.02965 22 8D-2 0.01959 0.02428 -0.04905 0.01414 0.07554 23 2 Cu 1S -0.00296 0.00006 0.00392 -0.00028 0.00005 24 2S -0.09336 0.00113 0.00825 0.00049 -0.00152 25 3S -0.12334 0.00638 0.22977 -0.01757 0.00363 26 4PX -0.00534 0.00538 0.00691 0.00275 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0.03082 47 3S 0.09355 -0.16690 -0.06632 0.04150 0.06438 48 4PX 0.00311 0.00120 -0.00271 -0.00067 -0.00488 49 4PY 0.01003 0.00351 0.00154 -0.01205 0.00604 50 4PZ -0.00447 0.00457 0.00716 0.00011 0.00042 51 5PX -0.00097 -0.03935 -0.00922 0.00471 0.01121 52 5PY -0.01568 0.00194 -0.01204 0.02819 -0.00945 53 5PZ 0.03384 -0.02580 -0.02643 0.00322 0.00906 54 6PX 0.01776 0.01539 -0.01772 0.00585 0.00406 55 6PY 0.01367 0.02373 0.02519 -0.01255 0.00957 56 6PZ 0.01164 -0.02557 0.00011 0.00394 0.01803 57 7D 0 0.04891 -0.04746 -0.15476 0.04195 -0.16932 58 7D+1 -0.04259 -0.04304 0.09199 0.02846 0.00221 59 7D-1 -0.17487 -0.01269 0.03054 0.25770 -0.00641 60 7D+2 -0.07287 0.05431 -0.00642 0.12034 -0.03953 61 7D-2 -0.10736 -0.11612 -0.02717 0.11763 -0.17695 62 8D 0 0.01772 -0.01535 -0.05251 0.01280 -0.05724 63 8D+1 -0.01460 -0.01615 0.03201 0.01047 -0.00056 64 8D-1 -0.06157 -0.00409 0.01160 0.09065 0.00046 65 8D+2 -0.02406 0.01958 -0.00263 0.04020 -0.01229 66 8D-2 -0.03534 -0.04163 -0.00836 0.03885 -0.05995 67 4 Cu 1S 0.00205 -0.00188 0.00139 0.00246 -0.00017 68 2S 0.04031 -0.04351 -0.03723 0.05919 0.00519 69 3S 0.06782 -0.14650 0.02771 0.11365 0.10829 70 4PX 0.00223 0.00441 -0.00613 0.00438 0.00285 71 4PY -0.00499 0.00755 -0.00231 -0.00856 0.01032 72 4PZ 0.00027 -0.01027 -0.00081 -0.00151 0.00331 73 5PX -0.01857 -0.00459 0.01265 -0.03424 -0.02684 74 5PY 0.01944 -0.05856 0.00094 0.02415 -0.03264 75 5PZ -0.02132 0.05207 -0.00163 -0.01416 -0.02377 76 6PX -0.00719 0.00988 -0.01248 -0.00008 -0.02119 77 6PY -0.01142 -0.04546 0.01696 -0.03447 -0.00497 78 6PZ -0.00946 0.00096 0.02220 -0.03176 -0.00347 79 7D 0 0.01242 -0.15003 0.16157 -0.14473 0.12944 80 7D+1 -0.08361 0.12829 0.17101 -0.15853 -0.19555 81 7D-1 0.19810 0.25373 0.13721 0.21367 -0.10039 82 7D+2 -0.19511 0.04041 -0.33304 -0.04706 0.38013 83 7D-2 -0.23570 -0.10793 0.03994 -0.22038 -0.18352 84 8D 0 0.00439 -0.04827 0.05255 -0.04694 0.04469 85 8D+1 -0.02732 0.04204 0.05582 -0.05140 -0.06327 86 8D-1 0.06632 0.08296 0.04641 0.06921 -0.03248 87 8D+2 -0.06587 0.01269 -0.11153 -0.01378 0.12613 88 8D-2 -0.07921 -0.03677 0.01247 -0.07179 -0.06333 89 5 Cu 1S 0.00144 -0.00009 -0.00031 0.00000 -0.00001 90 2S -0.01728 -0.00058 -0.04334 0.00492 -0.00202 91 3S -0.05067 -0.00299 -0.09546 0.01072 -0.00509 92 4PX -0.00120 0.00580 -0.00513 -0.00274 -0.00418 93 4PY 0.01353 0.00360 0.00161 -0.00229 -0.00222 94 4PZ -0.00495 0.00853 0.00225 -0.00506 -0.00568 95 5PX 0.01121 -0.00468 0.02223 0.00881 0.01292 96 5PY -0.04464 -0.00339 -0.00547 0.00810 0.00669 97 5PZ 0.01120 -0.00780 -0.01131 0.01763 0.01622 98 6PX 0.01225 0.00911 0.01727 -0.01641 -0.00806 99 6PY 0.02682 0.00506 -0.02863 -0.00626 -0.00561 100 6PZ -0.01957 0.01159 -0.00249 -0.02133 -0.01285 101 7D 0 0.07888 -0.07203 -0.00233 0.06900 0.12991 102 7D+1 -0.07782 0.10098 -0.04609 -0.02671 -0.05180 103 7D-1 -0.03430 -0.13047 -0.05739 0.02100 0.02249 104 7D+2 0.09055 0.13727 -0.02737 -0.03906 -0.06456 105 7D-2 0.14539 -0.02264 0.03168 -0.02794 -0.04566 106 8D 0 0.02693 -0.02365 -0.00236 0.02461 0.04472 107 8D+1 -0.02790 0.03545 -0.01904 -0.00884 -0.01778 108 8D-1 -0.01358 -0.04661 -0.02279 0.00700 0.00765 109 8D+2 0.03040 0.04825 -0.01088 -0.01324 -0.02220 110 8D-2 0.05097 -0.00911 0.01057 -0.01015 -0.01587 111 6 Cu 1S 0.00206 0.00195 0.00096 -0.00279 0.00025 112 2S 0.03853 0.04312 -0.04671 -0.05231 -0.00705 113 3S 0.06824 0.14981 0.00849 -0.11908 -0.10767 114 4PX 0.00224 -0.00798 -0.00209 -0.00608 0.00501 115 4PY -0.00451 -0.00970 0.00238 0.00737 -0.00516 116 4PZ 0.00050 0.00577 0.00589 -0.00215 0.00843 117 5PX 0.00280 0.02538 0.00784 0.01018 -0.01863 118 5PY 0.03180 0.07151 -0.01104 -0.03801 0.00368 119 5PZ 0.00986 -0.02354 -0.01158 -0.01717 -0.04349 120 6PX 0.00805 -0.01928 -0.03500 -0.03352 0.00426 121 6PY -0.00065 0.03978 0.00742 0.00883 -0.00542 122 6PZ 0.01367 -0.01439 -0.00574 -0.02409 -0.02053 123 7D 0 -0.23480 -0.08688 -0.06792 0.14105 0.13074 124 7D+1 0.13267 -0.12284 0.39401 -0.04388 0.35842 125 7D-1 -0.04145 -0.15096 -0.11238 0.03602 -0.28208 126 7D+2 0.10062 -0.05300 -0.03495 -0.12718 -0.16638 127 7D-2 -0.21425 0.27307 0.08594 0.31518 -0.07830 128 8D 0 -0.07911 -0.02681 -0.02338 0.04577 0.04525 129 8D+1 0.04518 -0.04056 0.13084 -0.01389 0.11714 130 8D-1 -0.01384 -0.04994 -0.03832 0.01098 -0.09577 131 8D+2 0.03326 -0.01727 -0.01115 -0.04172 -0.05520 132 8D-2 -0.07182 0.08935 0.02651 0.10248 -0.02614 133 7 Cu 1S 0.00043 -0.00018 -0.00295 0.00026 -0.00003 134 2S -0.01949 -0.00279 -0.08787 0.00573 -0.00204 135 3S -0.15791 -0.00689 -0.06673 0.00990 -0.00576 136 4PX 0.00606 -0.00354 0.00220 -0.00170 -0.00415 137 4PY 0.00765 -0.00240 -0.00842 -0.00036 -0.00289 138 4PZ -0.00709 -0.00556 0.00213 -0.00226 -0.00639 139 5PX -0.03387 0.00592 -0.01824 0.00445 0.01889 140 5PY -0.01065 0.00554 0.03789 -0.00156 0.01261 141 5PZ 0.02576 0.01196 -0.00441 0.00316 0.03024 142 6PX -0.01489 -0.04509 -0.00036 0.01232 -0.00620 143 6PY 0.00419 -0.02687 -0.00887 0.00719 -0.00407 144 6PZ 0.00947 -0.06471 0.00856 0.01585 -0.00672 145 7D 0 0.03474 -0.11522 0.00344 0.19681 -0.06696 146 7D+1 0.25060 0.03918 -0.33989 0.08819 0.10002 147 7D-1 0.19045 -0.01417 -0.11400 -0.21866 -0.11537 148 7D+2 -0.00768 0.05617 0.17406 0.09627 0.13917 149 7D-2 -0.09660 0.04639 0.05130 -0.19010 -0.00999 150 8D 0 0.01331 -0.04060 0.00186 0.06872 -0.02118 151 8D+1 0.08594 0.01467 -0.11554 0.03001 0.03422 152 8D-1 0.06677 -0.00628 -0.03781 -0.07541 -0.04040 153 8D+2 -0.00041 0.02083 0.06021 0.03268 0.04767 154 8D-2 -0.03195 0.01581 0.01763 -0.06591 -0.00482 155 8 C 1S 0.00291 0.00001 0.00558 -0.00046 -0.00006 156 2S -0.00572 -0.00002 -0.00944 0.00073 0.00029 157 3S -0.02669 -0.00019 -0.02353 0.00184 0.00036 158 4PX -0.01126 0.01571 -0.00795 -0.00213 0.01029 159 4PY -0.00407 0.00919 -0.01978 -0.00013 0.00655 160 4PZ 0.00908 0.02274 0.01214 -0.00519 0.01473 161 5PX 0.01818 -0.01265 0.01531 -0.00316 0.00059 162 5PY -0.00265 -0.00812 -0.00582 0.00000 0.00019 163 5PZ -0.01116 -0.01775 -0.00794 -0.00176 0.00095 164 9 O 1S 0.00001 0.00002 -0.00061 0.00004 -0.00002 165 2S -0.00127 -0.00002 0.00176 -0.00017 -0.00003 166 3S 0.00482 -0.00037 0.00349 -0.00001 0.00015 167 4PX -0.09995 0.04291 -0.09669 0.00042 0.07476 168 4PY 0.03839 0.02623 0.05707 -0.00912 0.04250 169 4PZ 0.05261 0.06493 0.04020 -0.01463 0.10882 170 5PX -0.05393 0.02270 -0.05242 -0.00082 0.03426 171 5PY 0.02488 0.01398 0.02676 -0.00535 0.01959 172 5PZ 0.02665 0.03419 0.02340 -0.00964 0.04970 46 47 48 49 50 O O O O O EIGENVALUES -- -0.30338 -0.30299 -0.29958 -0.29946 -0.29585 1 1 Cu 1S 0.00016 0.00117 -0.00009 0.00063 0.00076 2 2S -0.02411 0.07380 -0.03205 -0.06860 -0.00492 3 3S -0.02952 0.13757 -0.07215 -0.07180 0.04913 4 4PX 0.00588 0.00438 -0.00387 -0.00205 -0.00118 5 4PY -0.00146 0.00531 -0.00369 -0.00683 -0.00116 6 4PZ -0.00431 0.00677 -0.00095 -0.00503 0.00008 7 5PX -0.01471 -0.01130 0.01167 0.01296 -0.01310 8 5PY 0.00221 -0.03516 0.02235 0.00989 -0.01320 9 5PZ 0.01597 -0.02652 0.00634 0.02451 0.00170 10 6PX 0.01799 -0.01852 -0.00608 -0.00580 0.02424 11 6PY 0.00744 -0.00196 -0.01172 0.00934 0.00218 12 6PZ -0.00049 -0.02220 0.01895 -0.00066 -0.02295 13 7D 0 -0.20196 0.05826 0.04323 0.04305 0.23824 14 7D+1 0.10133 -0.00389 -0.15270 -0.06635 -0.15161 15 7D-1 -0.00064 0.07385 0.02897 0.04250 -0.05647 16 7D+2 0.10880 0.18682 -0.09575 0.06207 -0.11441 17 7D-2 0.11561 0.08316 -0.02946 0.08750 -0.05844 18 8D 0 -0.06733 0.01879 0.01424 0.01298 0.07849 19 8D+1 0.03403 -0.00358 -0.05196 -0.02380 -0.05030 20 8D-1 0.00000 0.02489 0.01013 0.01554 -0.02041 21 8D+2 0.03703 0.06212 -0.03218 0.01995 -0.03886 22 8D-2 0.03938 0.02710 -0.00941 0.03023 -0.01813 23 2 Cu 1S 0.00171 -0.00021 -0.00035 0.00043 0.00001 24 2S -0.05127 0.02612 0.02033 -0.02971 -0.00175 25 3S 0.13109 -0.06480 -0.03300 0.04504 0.00203 26 4PX -0.00351 0.00749 0.00087 0.00300 -0.00254 27 4PY 0.00087 -0.00508 0.00306 -0.00129 -0.00173 28 4PZ 0.00223 -0.00244 0.00352 0.00177 -0.00379 29 5PX 0.01292 -0.00206 0.01342 -0.00746 0.01470 30 5PY -0.03890 0.00607 0.00543 0.00235 0.00832 31 5PZ 0.00736 -0.00167 0.00349 0.01398 0.02163 32 6PX -0.01788 0.07218 -0.01454 0.06662 -0.04893 33 6PY -0.00627 -0.04791 0.04808 -0.03737 -0.03384 34 6PZ 0.01839 -0.02247 0.04399 0.00780 -0.07578 35 7D 0 -0.17977 0.20029 -0.09497 0.09277 0.22995 36 7D+1 -0.21856 0.30858 0.13309 -0.18016 -0.17734 37 7D-1 -0.23908 0.19834 0.08794 -0.17059 0.15192 38 7D+2 -0.16199 0.10977 -0.04609 0.11539 -0.21590 39 7D-2 -0.09852 0.16477 -0.19338 0.28642 -0.02596 40 8D 0 -0.05860 0.06499 -0.03091 0.03072 0.07374 41 8D+1 -0.07209 0.10044 0.04243 -0.05798 -0.05798 42 8D-1 -0.07823 0.06425 0.02874 -0.05468 0.05048 43 8D+2 -0.05236 0.03534 -0.01560 0.03742 -0.07070 44 8D-2 -0.03194 0.05355 -0.06292 0.09336 -0.00754 45 3 Cu 1S 0.00025 0.00122 -0.00069 0.00037 -0.00070 46 2S -0.02176 0.07863 0.07200 -0.00246 0.00407 47 3S -0.02089 0.14860 0.08519 0.03425 -0.04590 48 4PX 0.00673 -0.00584 -0.00535 0.00226 0.00058 49 4PY -0.00126 -0.00111 0.00264 -0.00006 0.00050 50 4PZ -0.00357 -0.00862 -0.00735 -0.00182 -0.00182 51 5PX -0.02002 0.03073 0.01889 -0.00132 0.00246 52 5PY -0.00105 -0.00968 0.00511 -0.01200 0.00503 53 5PZ 0.01029 0.03709 0.02592 0.01132 -0.01618 54 6PX 0.00796 0.01349 0.00838 0.01183 -0.02746 55 6PY -0.00023 0.01671 -0.00319 0.01761 -0.00364 56 6PZ -0.01962 0.01959 -0.00273 -0.00762 0.01572 57 7D 0 0.24326 0.12077 -0.02213 0.11230 0.26487 58 7D+1 -0.05437 -0.03433 0.04363 0.00126 -0.02392 59 7D-1 0.03905 0.11845 0.04486 0.08543 0.09269 60 7D+2 -0.08991 0.13237 -0.13833 -0.03864 -0.09009 61 7D-2 -0.06137 0.07872 -0.04871 0.04629 -0.14648 62 8D 0 0.08206 0.03929 -0.00807 0.03779 0.08735 63 8D+1 -0.01817 -0.01268 0.01503 0.00064 -0.00754 64 8D-1 0.01337 0.03857 0.01723 0.02838 0.03223 65 8D+2 -0.02986 0.04496 -0.04762 -0.01325 -0.02838 66 8D-2 -0.01993 0.02531 -0.01482 0.01524 -0.04959 67 4 Cu 1S 0.00094 -0.00027 0.00061 -0.00033 0.00016 68 2S -0.05368 -0.00887 -0.02199 -0.01697 -0.00559 69 3S -0.02688 -0.00729 0.05515 -0.01562 0.01019 70 4PX 0.00169 -0.00180 0.00073 0.00172 0.00265 71 4PY 0.00500 -0.00614 -0.00131 0.01310 0.00307 72 4PZ -0.00708 -0.00040 -0.00188 0.00167 -0.00205 73 5PX 0.00027 0.01300 -0.01230 -0.00461 -0.01928 74 5PY -0.01791 -0.00433 0.00922 -0.03803 -0.03364 75 5PZ 0.02025 -0.01630 0.00601 -0.00011 0.00953 76 6PX 0.00734 -0.00253 0.02558 -0.00196 -0.02969 77 6PY -0.00750 0.01441 -0.02556 0.00384 -0.00816 78 6PZ -0.00782 0.00518 -0.04200 0.00653 0.00556 79 7D 0 -0.03850 0.13892 -0.20752 0.01246 0.28887 80 7D+1 0.11633 0.24282 0.43836 -0.08797 -0.11323 81 7D-1 -0.22177 0.08683 -0.18504 -0.19707 -0.01319 82 7D+2 -0.20285 0.03049 0.04824 0.16323 -0.12632 83 7D-2 0.09021 0.13263 -0.17182 0.06695 -0.09978 84 8D 0 -0.01202 0.04397 -0.06604 0.00458 0.09126 85 8D+1 0.03630 0.07556 0.13800 -0.02852 -0.03598 86 8D-1 -0.07087 0.02817 -0.05897 -0.06269 -0.00342 87 8D+2 -0.06513 0.00887 0.01548 0.05259 -0.03806 88 8D-2 0.02826 0.04350 -0.05493 0.01967 -0.03298 89 5 Cu 1S 0.00053 0.00048 -0.00062 0.00093 0.00004 90 2S -0.06128 -0.04073 0.00173 0.00557 -0.00141 91 3S -0.09268 -0.08242 0.00086 0.01306 -0.00206 92 4PX -0.00653 -0.00511 0.00349 0.00183 0.00117 93 4PY -0.00223 0.00290 -0.00189 0.00653 0.00095 94 4PZ 0.00574 0.00272 0.00532 0.00036 0.00201 95 5PX 0.02657 0.02484 -0.00613 -0.01118 -0.00683 96 5PY -0.00718 -0.00188 -0.00350 -0.00398 -0.00447 97 5PZ -0.01574 -0.01761 -0.01249 -0.00211 -0.01144 98 6PX 0.01184 -0.00820 0.00169 -0.01470 0.01780 99 6PY -0.01013 -0.02205 0.00736 -0.01579 0.01048 100 6PZ -0.00487 0.01280 -0.01709 0.00764 0.02721 101 7D 0 -0.08132 0.03023 -0.21742 0.01608 0.07633 102 7D+1 0.03049 0.00307 0.08362 0.00931 0.01246 103 7D-1 0.01627 -0.00900 -0.02851 -0.03357 -0.05736 104 7D+2 -0.05999 0.02961 0.01677 0.15708 0.02285 105 7D-2 -0.12085 0.06982 -0.07070 0.22035 -0.05300 106 8D 0 -0.02774 0.00984 -0.07292 0.00511 0.02515 107 8D+1 0.00903 0.00136 0.02770 0.00434 0.00556 108 8D-1 0.00575 -0.00252 -0.01059 -0.01068 -0.02116 109 8D+2 -0.01940 0.00996 0.00622 0.05265 0.00945 110 8D-2 -0.04141 0.02263 -0.02316 0.07301 -0.01849 111 6 Cu 1S 0.00082 -0.00036 0.00007 -0.00082 -0.00019 112 2S -0.05380 -0.00752 0.02969 0.01404 0.00359 113 3S -0.03017 -0.01118 -0.00473 -0.05678 -0.01593 114 4PX 0.00464 0.00152 0.00331 -0.00457 -0.00179 115 4PY 0.00712 -0.00381 -0.00843 0.00408 -0.00188 116 4PZ -0.00246 0.00472 0.00749 -0.00432 0.00275 117 5PX -0.00945 0.02120 -0.00557 0.01654 0.00584 118 5PY -0.02642 -0.00186 0.02589 -0.02053 0.02089 119 5PZ 0.00552 -0.00413 -0.02341 0.00748 -0.02966 120 6PX 0.00859 -0.01629 -0.01438 -0.05298 0.01279 121 6PY -0.00504 0.01115 0.00338 0.00473 -0.00147 122 6PZ 0.00134 -0.00558 0.00015 0.00164 -0.02817 123 7D 0 -0.02331 0.12390 -0.05796 -0.09571 0.28862 124 7D+1 0.06122 0.21969 0.16026 -0.16632 -0.07900 125 7D-1 -0.16148 0.09784 -0.13397 -0.23133 0.03404 126 7D+2 -0.24096 0.04877 0.21830 0.41834 -0.10914 127 7D-2 0.11822 0.15918 -0.12197 0.14700 -0.12798 128 8D 0 -0.00842 0.03974 -0.01676 -0.03060 0.09150 129 8D+1 0.01929 0.06963 0.05207 -0.05228 -0.02417 130 8D-1 -0.05168 0.02925 -0.04343 -0.07223 0.00886 131 8D+2 -0.07655 0.01665 0.06858 0.13277 -0.03540 132 8D-2 0.03765 0.05069 -0.03846 0.04680 -0.03963 133 7 Cu 1S 0.00188 -0.00171 -0.00087 0.00135 0.00007 134 2S -0.00085 0.04454 0.00121 -0.00535 0.00100 135 3S 0.02522 -0.10518 -0.02596 0.04540 0.00189 136 4PX 0.00157 -0.00143 0.00408 0.00327 0.00490 137 4PY -0.00616 -0.00600 0.00240 0.00319 0.00297 138 4PZ 0.00161 0.00383 0.00670 0.00303 0.00736 139 5PX 0.00440 -0.01143 0.00112 0.00056 -0.02293 140 5PY 0.01524 0.01103 0.00814 -0.01502 -0.01462 141 5PZ -0.00833 0.00400 -0.00240 0.00712 -0.03425 142 6PX -0.00901 -0.00837 0.01287 0.01611 0.03302 143 6PY -0.01367 -0.01123 0.00859 0.00958 0.01996 144 6PZ 0.01235 0.01182 0.02680 0.00787 0.04927 145 7D 0 0.20192 0.21942 0.17630 0.19613 0.31952 146 7D+1 0.18089 0.26882 0.08158 -0.10110 -0.07672 147 7D-1 0.11355 0.08837 -0.17600 -0.08827 -0.02078 148 7D+2 0.12354 0.04548 -0.06138 0.18162 -0.08749 149 7D-2 0.19985 0.22404 -0.23998 -0.03145 -0.14355 150 8D 0 0.06684 0.07263 0.05824 0.06427 0.10547 151 8D+1 0.05997 0.08863 0.02665 -0.03233 -0.02499 152 8D-1 0.03856 0.02964 -0.05876 -0.02881 -0.00735 153 8D+2 0.04159 0.01554 -0.01960 0.05958 -0.02848 154 8D-2 0.06542 0.07386 -0.07864 -0.01131 -0.04766 155 8 C 1S -0.00861 0.00915 0.00629 -0.00970 -0.00043 156 2S 0.01824 -0.01509 -0.01268 0.01934 0.00094 157 3S 0.03665 -0.04669 -0.02200 0.03411 0.00166 158 4PX 0.00335 -0.00246 -0.00209 0.00351 -0.00121 159 4PY 0.02886 -0.03324 -0.02070 0.03236 0.00067 160 4PZ -0.01415 0.01459 0.01035 -0.01550 -0.00279 161 5PX 0.00585 -0.00334 0.00175 -0.00868 -0.00942 162 5PY -0.00895 0.00380 -0.00230 -0.00004 -0.00554 163 5PZ 0.00007 0.00117 -0.00720 0.00215 -0.01252 164 9 O 1S 0.00044 -0.00099 -0.00045 0.00072 0.00003 165 2S -0.00219 0.00346 0.00154 -0.00244 -0.00008 166 3S -0.00361 0.00711 0.00194 -0.00333 -0.00032 167 4PX -0.01108 0.00781 -0.00927 0.03558 0.02143 168 4PY -0.02559 0.03514 0.03304 -0.03837 0.00939 169 4PZ 0.01217 -0.01955 0.02247 -0.00104 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0.05376 -0.07070 0.16539 -0.09294 -0.06816 17 7D-2 0.09787 0.07320 -0.03909 0.37296 0.26826 18 8D 0 -0.04085 -0.02896 -0.01174 0.06660 0.09075 19 8D+1 0.03547 -0.07875 -0.04361 -0.03046 -0.00764 20 8D-1 -0.02990 0.02412 0.03663 -0.00853 -0.05445 21 8D+2 0.01764 -0.02396 0.05674 -0.03039 -0.02174 22 8D-2 0.03239 0.02524 -0.01277 0.12325 0.08917 23 2 Cu 1S -0.00011 0.00105 -0.00008 0.00202 0.00462 24 2S -0.00081 0.00734 0.00074 -0.01303 -0.02722 25 3S -0.00242 0.08889 -0.00154 0.06491 0.15388 26 4PX 0.00660 -0.01348 -0.00399 -0.00491 0.01024 27 4PY 0.00392 0.01505 -0.00238 -0.00858 -0.00849 28 4PZ 0.00946 0.00297 -0.00587 -0.01054 0.00437 29 5PX -0.01621 0.03997 0.01924 0.01999 -0.07494 30 5PY -0.00950 -0.06771 0.01183 0.03472 0.01777 31 5PZ -0.02440 0.00083 0.02765 0.06961 -0.00011 32 6PX 0.03514 0.01852 0.00539 0.01608 -0.03141 33 6PY 0.02134 -0.02757 0.00399 0.00691 -0.01493 34 6PZ 0.05065 0.00074 0.00818 0.03969 0.00410 35 7D 0 -0.11351 -0.03273 -0.15630 -0.35209 0.10659 36 7D+1 0.09320 -0.02742 -0.02633 0.04499 0.11359 37 7D-1 -0.11670 0.13967 0.11187 0.16909 -0.06879 38 7D+2 0.13502 0.11461 -0.04084 -0.04002 -0.11265 39 7D-2 0.01645 -0.14319 0.12349 0.19610 -0.15751 40 8D 0 -0.03676 -0.00907 -0.05031 -0.11238 0.03421 41 8D+1 0.02952 -0.00794 -0.00805 0.01445 0.03670 42 8D-1 -0.03665 0.04369 0.03537 0.05431 -0.02149 43 8D+2 0.04279 0.03633 -0.01265 -0.01258 -0.03577 44 8D-2 0.00574 -0.04300 0.03945 0.06266 -0.05034 45 3 Cu 1S -0.00160 0.00129 0.00006 0.00082 0.00138 46 2S 0.02312 -0.01757 -0.01179 -0.02187 -0.04622 47 3S -0.03815 0.03703 -0.00982 0.01960 -0.00972 48 4PX -0.00552 0.00092 0.00012 0.00386 0.00104 49 4PY 0.00170 0.00311 0.00470 0.00019 -0.00278 50 4PZ 0.00056 0.00280 0.00326 -0.00024 0.00521 51 5PX 0.00375 -0.00006 0.00146 -0.00385 -0.00610 52 5PY 0.00135 -0.00165 -0.00670 -0.00265 -0.01191 53 5PZ -0.00479 0.01062 -0.00578 0.01194 -0.00965 54 6PX 0.00469 0.00043 -0.00349 0.01367 -0.00528 55 6PY 0.01064 0.01283 0.01373 0.00015 -0.00746 56 6PZ -0.01236 0.00905 -0.00066 -0.00659 0.00353 57 7D 0 -0.15299 -0.00447 -0.03309 -0.06853 0.08564 58 7D+1 0.04756 -0.08529 0.11774 -0.02691 0.09217 59 7D-1 -0.00339 -0.20886 -0.06501 0.07649 -0.26870 60 7D+2 0.12917 0.13175 -0.17737 -0.06034 0.10947 61 7D-2 -0.02024 -0.08219 0.06906 0.06399 0.48601 62 8D 0 -0.05071 -0.00081 -0.01137 -0.02167 0.02794 63 8D+1 0.01532 -0.02799 0.04034 -0.00898 0.02988 64 8D-1 -0.00106 -0.07030 -0.02267 0.02540 -0.08883 65 8D+2 0.04279 0.04401 -0.05963 -0.02016 0.03711 66 8D-2 -0.00677 -0.02730 0.02197 0.02071 0.16172 67 4 Cu 1S -0.00150 0.00080 -0.00039 0.00051 -0.00110 68 2S -0.03876 -0.00744 -0.00890 -0.03104 -0.02300 69 3S -0.11140 0.00744 -0.02558 -0.05503 -0.07441 70 4PX 0.00085 -0.00258 -0.00176 0.00990 0.00276 71 4PY 0.00698 -0.00718 0.00882 0.01230 0.01915 72 4PZ -0.00558 0.00152 0.00764 -0.00273 -0.00007 73 5PX 0.01698 -0.01077 0.01780 -0.05519 -0.00002 74 5PY -0.02263 0.02179 -0.05356 -0.05904 -0.05476 75 5PZ 0.03873 -0.00111 -0.03241 0.02196 0.00236 76 6PX 0.00103 0.00597 0.00853 -0.01154 0.00010 77 6PY -0.04203 0.00571 -0.02000 0.00863 -0.00718 78 6PZ 0.01891 -0.00405 -0.02062 0.01000 0.01141 79 7D 0 0.29027 0.02118 -0.22771 0.09887 -0.06585 80 7D+1 0.22298 -0.02863 -0.21120 -0.08324 0.08072 81 7D-1 -0.01824 0.07610 -0.19004 -0.19798 0.01654 82 7D+2 -0.18870 0.05658 -0.09339 -0.24029 0.05407 83 7D-2 -0.30648 0.14411 -0.25616 0.08774 -0.17013 84 8D 0 0.09349 0.00503 -0.07205 0.02958 -0.01734 85 8D+1 0.07015 -0.00788 -0.06713 -0.02637 0.02477 86 8D-1 -0.00533 0.02219 -0.06079 -0.06272 0.00642 87 8D+2 -0.05798 0.01685 -0.03123 -0.07631 0.01747 88 8D-2 -0.09990 0.04523 -0.07850 0.02722 -0.05656 89 5 Cu 1S 0.00000 -0.00212 -0.00005 0.00116 0.00272 90 2S -0.00053 0.03832 0.00081 -0.01487 -0.03525 91 3S 0.00006 -0.06333 -0.00143 0.01555 0.03605 92 4PX 0.00274 0.00412 -0.00143 0.00002 -0.00323 93 4PY 0.00187 -0.00664 -0.00093 0.00231 0.00366 94 4PZ 0.00408 0.00010 -0.00220 0.00188 -0.00050 95 5PX -0.00378 0.00423 0.00040 -0.00381 -0.00949 96 5PY -0.00241 -0.00615 0.00000 0.00120 0.00256 97 5PZ -0.00590 -0.00050 0.00013 0.00283 0.00562 98 6PX -0.00354 0.00607 -0.00357 -0.00051 -0.00060 99 6PY -0.00167 -0.01782 -0.00213 -0.00310 -0.00576 100 6PZ -0.00516 0.00303 -0.00601 0.00299 0.00322 101 7D 0 -0.06964 -0.09431 0.06744 -0.11997 0.04761 102 7D+1 0.02654 0.03871 0.00755 -0.03183 -0.04684 103 7D-1 -0.00942 0.03324 -0.03763 0.03398 -0.08138 104 7D+2 0.03836 -0.07245 0.01207 -0.02323 0.00303 105 7D-2 0.03451 -0.16477 -0.04663 0.09629 -0.00220 106 8D 0 -0.02487 -0.03158 0.02315 -0.04078 0.01609 107 8D+1 0.00908 0.01360 0.00280 -0.01094 -0.01511 108 8D-1 -0.00265 0.01123 -0.01338 0.01262 -0.02679 109 8D+2 0.01301 -0.02465 0.00450 -0.00831 0.00149 110 8D-2 0.01246 -0.05519 -0.01617 0.03255 -0.00167 111 6 Cu 1S 0.00153 0.00085 0.00045 -0.00123 -0.00039 112 2S 0.04027 -0.00652 0.01111 0.00321 -0.03714 113 3S 0.11452 0.01062 0.03222 -0.02378 -0.08566 114 4PX -0.00251 -0.00006 0.01034 -0.00546 -0.00196 115 4PY -0.00815 -0.00543 -0.00441 0.00598 0.01417 116 4PZ 0.00296 0.00554 0.00559 0.00016 -0.01734 117 5PX 0.01735 -0.01052 -0.05381 0.02631 -0.00513 118 5PY 0.04465 0.02167 0.03465 -0.00955 -0.05236 119 5PZ 0.00987 -0.00241 -0.02312 -0.02752 0.06553 120 6PX 0.00037 0.00349 -0.02693 0.00415 -0.01508 121 6PY 0.04306 0.00548 0.00894 -0.01298 -0.00354 122 6PZ -0.01625 -0.00729 -0.00772 -0.00135 0.00191 123 7D 0 0.36785 0.13056 0.23343 0.03323 -0.10371 124 7D+1 -0.30332 -0.00433 0.25812 -0.00126 0.00577 125 7D-1 -0.18775 -0.02632 0.11432 0.28137 -0.06696 126 7D+2 0.11907 0.11130 0.16901 0.02774 -0.11157 127 7D-2 -0.06678 0.04757 0.22361 -0.19217 0.04340 128 8D 0 0.11878 0.04123 0.07284 0.00784 -0.03514 129 8D+1 -0.09525 -0.00146 0.08119 0.00026 0.00214 130 8D-1 -0.06214 -0.00884 0.03849 0.09075 -0.02000 131 8D+2 0.03661 0.03237 0.05389 0.01093 -0.03432 132 8D-2 -0.02106 0.01454 0.06960 -0.05931 0.01320 133 7 Cu 1S -0.00001 0.00050 -0.00007 0.00023 0.00020 134 2S 0.00184 -0.05619 0.00036 -0.02127 -0.05272 135 3S 0.00359 -0.14003 -0.00320 -0.02201 -0.07368 136 4PX -0.00123 0.00732 -0.00483 0.00311 0.00179 137 4PY -0.00059 0.00215 -0.00304 0.00340 0.00478 138 4PZ -0.00151 -0.00601 -0.00727 0.00142 -0.00588 139 5PX 0.01097 -0.04764 0.02640 -0.01230 -0.00418 140 5PY 0.00634 -0.00392 0.01712 -0.02096 -0.03292 141 5PZ 0.01474 0.03461 0.04052 -0.00806 0.02879 142 6PX -0.02155 -0.02456 0.01588 -0.01874 0.00220 143 6PY -0.01284 -0.00200 0.01019 -0.01555 -0.00721 144 6PZ -0.03223 0.01664 0.02456 -0.02476 0.01885 145 7D 0 -0.08653 0.02694 0.03839 -0.11596 0.09521 146 7D+1 -0.05249 -0.04864 -0.17982 0.09191 -0.15783 147 7D-1 0.12323 0.42763 0.26679 -0.13218 0.08607 148 7D+2 -0.07427 0.41834 -0.23632 0.19380 0.04063 149 7D-2 0.09949 -0.24560 0.10699 0.01188 0.06666 150 8D 0 -0.02985 0.00882 0.01275 -0.03673 0.03144 151 8D+1 -0.01702 -0.01414 -0.05871 0.02996 -0.05258 152 8D-1 0.04078 0.14061 0.08704 -0.04353 0.02957 153 8D+2 -0.02425 0.13606 -0.07728 0.06479 0.01533 154 8D-2 0.03343 -0.08094 0.03473 0.00333 0.02230 155 8 C 1S -0.00007 0.00595 0.00040 -0.00839 -0.01808 156 2S 0.00008 -0.00778 -0.00079 0.01776 0.03880 157 3S 0.00142 -0.02801 -0.00076 0.02347 0.05055 158 4PX 0.00204 -0.00486 -0.00479 0.00273 0.00887 159 4PY 0.00138 -0.01848 -0.00402 0.02501 0.05614 160 4PZ 0.00223 0.01043 -0.00608 -0.01517 -0.02765 161 5PX 0.00054 0.00360 -0.00257 -0.00542 0.01311 162 5PY 0.00023 -0.01053 -0.00120 -0.00567 0.00373 163 5PZ 0.00123 0.00191 -0.00313 -0.01756 -0.00178 164 9 O 1S 0.00002 -0.00104 -0.00006 0.00078 0.00164 165 2S -0.00002 0.00364 0.00022 -0.00286 -0.00624 166 3S -0.00048 0.00215 0.00002 -0.00069 -0.00031 167 4PX 0.06338 0.01426 -0.02788 -0.06044 -0.00587 168 4PY 0.03465 0.01656 -0.01625 -0.04227 -0.02110 169 4PZ 0.09042 -0.01653 -0.04294 -0.05462 0.05667 170 5PX 0.03269 0.00424 -0.01294 -0.02891 -0.00626 171 5PY 0.01802 0.00725 -0.00783 -0.01599 -0.00314 172 5PZ 0.04671 -0.00590 -0.02005 -0.02437 0.02549 56 57 58 59 60 O O O O O EIGENVALUES -- -0.27913 -0.27616 -0.27566 -0.27482 -0.27426 1 1 Cu 1S 0.00098 -0.00006 0.00075 0.00069 0.00009 2 2S -0.00786 0.00049 -0.08553 -0.02888 -0.00937 3 3S 0.06917 -0.04100 -0.10727 -0.03295 -0.03908 4 4PX 0.00250 0.00001 -0.00249 -0.00107 0.00072 5 4PY -0.00021 -0.00111 -0.01016 -0.00034 -0.00128 6 4PZ 0.00001 -0.00115 -0.00857 -0.00414 -0.00337 7 5PX -0.00564 0.02537 0.01215 0.01656 -0.01344 8 5PY -0.02063 0.00512 0.03595 -0.01366 0.00963 9 5PZ -0.01567 0.00786 0.03544 0.02856 0.03067 10 6PX -0.00123 0.01089 0.00461 0.01533 -0.00614 11 6PY -0.01145 -0.00075 0.02937 -0.00920 0.00269 12 6PZ -0.01390 0.00571 0.01257 0.01016 0.01237 13 7D 0 -0.00280 -0.23531 0.01406 0.18205 0.08957 14 7D+1 -0.19470 -0.29208 0.07198 0.29084 -0.23725 15 7D-1 -0.15005 0.19641 0.50618 0.10188 0.43030 16 7D+2 0.22379 0.15786 -0.10249 0.28769 0.12596 17 7D-2 0.04039 0.34696 0.13205 -0.13427 -0.19518 18 8D 0 -0.00092 -0.07881 0.00488 0.05975 0.03016 19 8D+1 -0.06336 -0.09624 0.02448 0.09392 -0.07738 20 8D-1 -0.04942 0.06434 0.16568 0.03341 0.13997 21 8D+2 0.07476 0.05134 -0.03312 0.09514 0.04032 22 8D-2 0.01351 0.11349 0.04354 -0.04277 -0.06394 23 2 Cu 1S 0.00081 0.00021 0.00188 0.00144 0.00030 24 2S -0.00039 -0.00742 -0.06781 -0.03329 0.00993 25 3S -0.03255 0.01156 0.08356 0.03915 0.00621 26 4PX -0.01325 0.00498 -0.00496 0.00626 -0.00507 27 4PY 0.00703 0.00340 0.00540 -0.00538 -0.00515 28 4PZ 0.00732 0.00715 -0.00046 -0.00216 -0.00774 29 5PX 0.06791 -0.02007 0.01264 -0.03233 0.03438 30 5PY -0.03820 -0.01480 -0.03499 0.01416 0.02786 31 5PZ -0.03709 -0.02616 0.01436 0.01861 0.04858 32 6PX 0.04937 0.02036 0.03081 0.00409 0.03006 33 6PY -0.03614 0.00215 -0.04629 -0.01242 -0.00252 34 6PZ -0.02014 0.02124 -0.00644 0.00435 0.01818 35 7D 0 0.07508 0.20799 -0.06849 -0.05787 -0.20438 36 7D+1 -0.20521 -0.05801 -0.04054 0.09322 0.03497 37 7D-1 0.11479 -0.01807 0.05531 0.02353 -0.02528 38 7D+2 0.29687 -0.07359 0.07098 -0.08517 0.00734 39 7D-2 -0.00611 -0.11855 -0.06616 -0.09420 0.08445 40 8D 0 0.02457 0.06600 -0.02119 -0.01823 -0.06392 41 8D+1 -0.06585 -0.01772 -0.01470 0.02869 0.01253 42 8D-1 0.03815 -0.00701 0.01750 0.00692 -0.00916 43 8D+2 0.09680 -0.02217 0.02406 -0.02659 0.00303 44 8D-2 -0.00192 -0.03801 -0.02017 -0.02943 0.02611 45 3 Cu 1S 0.00100 0.00022 0.00065 0.00069 0.00025 46 2S -0.00971 -0.02038 -0.07761 -0.02567 0.01456 47 3S 0.06423 0.01536 -0.10354 -0.02489 0.09107 48 4PX 0.00114 0.00069 0.00838 0.00247 -0.00432 49 4PY -0.00121 -0.00053 -0.00269 0.00185 -0.00074 50 4PZ -0.00136 0.00150 0.00843 0.00170 -0.00299 51 5PX 0.01514 -0.01054 -0.02785 -0.00802 0.04205 52 5PY -0.00518 0.01032 0.00320 -0.02903 0.00000 53 5PZ 0.01734 0.01579 -0.03889 -0.01080 0.01943 54 6PX 0.01249 -0.00498 -0.01653 0.00279 0.01824 55 6PY -0.00092 0.01265 0.01288 -0.01646 0.01162 56 6PZ 0.01042 0.00489 -0.02114 -0.00904 0.01177 57 7D 0 0.00679 -0.30301 0.26750 0.03645 0.07129 58 7D+1 -0.27366 0.28021 0.25968 0.10780 -0.24744 59 7D-1 0.01863 0.20752 -0.12457 0.43381 -0.10912 60 7D+2 0.07619 -0.19171 0.31473 -0.00313 -0.30147 61 7D-2 0.10775 0.04498 -0.15548 0.10191 0.22229 62 8D 0 0.00289 -0.09944 0.08822 0.01265 0.02394 63 8D+1 -0.09022 0.09265 0.08518 0.03417 -0.08117 64 8D-1 0.00715 0.06906 -0.04030 0.14162 -0.03474 65 8D+2 0.02505 -0.06243 0.10274 0.00018 -0.09793 66 8D-2 0.03586 0.01633 -0.05086 0.03392 0.07269 67 4 Cu 1S -0.00109 -0.00045 -0.00086 -0.00034 -0.00102 68 2S 0.00174 -0.01626 -0.02580 -0.02794 -0.00358 69 3S -0.07816 -0.01034 -0.00460 -0.02789 0.00970 70 4PX 0.00556 0.00349 0.00380 -0.00282 -0.00620 71 4PY 0.01534 0.00023 0.01185 0.01409 0.00014 72 4PZ -0.00301 0.00055 0.00469 0.00433 0.00408 73 5PX -0.02060 -0.01093 -0.00578 0.01492 0.03056 74 5PY -0.05489 -0.01308 -0.02756 -0.04355 0.01213 75 5PZ 0.01793 -0.00917 -0.01695 -0.02467 -0.02617 76 6PX -0.01120 0.00017 -0.00409 -0.01088 0.00287 77 6PY -0.00416 -0.02657 0.00236 -0.00692 -0.01687 78 6PZ 0.01666 -0.01760 0.01184 0.00448 -0.00683 79 7D 0 0.16602 0.06345 0.07571 -0.05039 0.09081 80 7D+1 -0.00831 0.01292 0.00097 -0.04161 0.10149 81 7D-1 -0.12396 0.16043 0.00708 0.03457 0.20057 82 7D+2 -0.12724 -0.00722 0.00847 -0.06975 0.04946 83 7D-2 -0.10402 0.11848 -0.02486 -0.09309 -0.10613 84 8D 0 0.05233 0.01881 0.02430 -0.01452 0.03042 85 8D+1 -0.00208 0.00413 -0.00003 -0.01166 0.03256 86 8D-1 -0.03843 0.04979 0.00096 0.01140 0.06100 87 8D+2 -0.03897 -0.00201 0.00291 -0.02361 0.01658 88 8D-2 -0.03441 0.03703 -0.00894 -0.02914 -0.03423 89 5 Cu 1S -0.00017 -0.00021 -0.00101 0.00040 -0.00042 90 2S 0.02321 -0.00104 -0.01230 -0.00825 0.00744 91 3S 0.01432 -0.01235 -0.06842 -0.01131 -0.01331 92 4PX 0.00131 0.00105 -0.00052 -0.00003 0.00030 93 4PY -0.00338 0.00082 0.00041 0.00267 0.00006 94 4PZ 0.00039 0.00133 -0.00024 -0.00117 -0.00130 95 5PX -0.00574 0.00139 0.01422 0.00516 -0.00717 96 5PY 0.00114 -0.00185 -0.00483 0.00084 -0.00842 97 5PZ 0.00353 -0.00350 -0.00877 -0.00488 -0.01386 98 6PX -0.01475 -0.00128 0.00465 0.00370 -0.00545 99 6PY -0.01573 -0.00308 -0.01097 -0.00118 -0.00751 100 6PZ 0.01645 -0.00338 0.00203 -0.00249 -0.00387 101 7D 0 -0.07027 -0.02715 -0.02539 0.02317 0.07519 102 7D+1 -0.02675 0.04528 -0.17231 -0.12366 -0.08918 103 7D-1 -0.20893 -0.11039 -0.07792 -0.07019 0.06706 104 7D+2 -0.20524 0.10505 -0.00625 0.04754 -0.09521 105 7D-2 0.01290 -0.02921 0.00890 0.07507 0.01075 106 8D 0 -0.02435 -0.00959 -0.00866 0.00772 0.02342 107 8D+1 -0.00929 0.01547 -0.05701 -0.04085 -0.02835 108 8D-1 -0.07030 -0.03717 -0.02615 -0.02388 0.02064 109 8D+2 -0.06935 0.03545 -0.00250 0.01546 -0.02959 110 8D-2 0.00321 -0.00956 0.00275 0.02540 0.00396 111 6 Cu 1S -0.00097 0.00021 -0.00089 -0.00028 0.00053 112 2S 0.00014 0.00950 -0.02706 -0.02684 0.00697 113 3S -0.07573 0.01103 -0.01175 -0.02773 -0.03044 114 4PX 0.00013 -0.00355 -0.00492 -0.00917 0.00005 115 4PY 0.01125 0.00228 0.00484 0.00944 0.00173 116 4PZ -0.01220 0.00105 -0.01133 -0.00590 -0.00450 117 5PX -0.00899 0.00367 0.01766 0.03916 -0.00089 118 5PY -0.04288 -0.00107 -0.01353 -0.02676 -0.02490 119 5PZ 0.04445 -0.01330 0.03200 0.01719 0.02776 120 6PX -0.01946 -0.02700 -0.00762 -0.00910 -0.01945 121 6PY -0.00616 0.01166 -0.00441 -0.00193 0.01132 122 6PZ 0.00760 -0.01808 0.00207 0.01000 -0.01227 123 7D 0 -0.22546 -0.09143 -0.01902 -0.06835 0.02609 124 7D+1 0.04667 -0.11361 0.03259 -0.00724 -0.16662 125 7D-1 -0.05033 0.03970 -0.00081 -0.04756 -0.11858 126 7D+2 -0.06939 -0.13037 0.04303 -0.01478 -0.14215 127 7D-2 0.14257 -0.03728 0.05864 -0.10074 -0.05050 128 8D 0 -0.07144 -0.02923 -0.00691 -0.02183 0.00966 129 8D+1 0.01463 -0.03507 0.00933 0.00027 -0.05082 130 8D-1 -0.01395 0.01223 -0.00019 -0.01537 -0.03938 131 8D+2 -0.02180 -0.04019 0.01288 -0.00487 -0.04333 132 8D-2 0.04409 -0.01098 0.01841 -0.03103 -0.01776 133 7 Cu 1S 0.00141 0.00029 0.00267 0.00222 -0.00017 134 2S 0.01715 -0.00539 -0.04603 -0.01506 0.00227 135 3S 0.05976 0.01696 0.13697 0.05331 -0.01516 136 4PX -0.00036 -0.00894 -0.00114 0.00379 0.00628 137 4PY -0.00479 -0.00460 0.00408 -0.01339 0.00429 138 4PZ 0.00091 -0.01301 0.00246 0.00307 0.00554 139 5PX 0.01440 0.04931 0.02944 -0.00129 -0.02129 140 5PY 0.02254 0.02502 -0.01091 0.05367 -0.01918 141 5PZ -0.01310 0.06569 -0.03039 -0.02007 -0.01216 142 6PX 0.01420 0.02072 0.01997 0.00237 0.00572 143 6PY 0.01690 0.01045 0.00101 0.03019 -0.00074 144 6PZ -0.01365 0.02496 -0.01702 -0.01221 0.01220 145 7D 0 -0.13443 0.06576 -0.09102 -0.07462 -0.04504 146 7D+1 0.16534 -0.04882 0.07583 0.00201 0.00799 147 7D-1 0.01353 0.00598 -0.11005 0.27764 -0.09911 148 7D+2 -0.24756 -0.07787 -0.21387 0.18282 0.10793 149 7D-2 -0.23259 -0.00694 -0.05702 -0.32400 0.08885 150 8D 0 -0.04272 0.02282 -0.02973 -0.02492 -0.01509 151 8D+1 0.05561 -0.01580 0.02322 -0.00146 0.00289 152 8D-1 0.00617 0.00090 -0.03484 0.08824 -0.03098 153 8D+2 -0.07975 -0.02466 -0.06775 0.05880 0.03478 154 8D-2 -0.07539 -0.00342 -0.01860 -0.10474 0.02939 155 8 C 1S -0.01319 -0.00045 -0.00637 -0.00771 -0.00087 156 2S 0.02340 0.00105 0.01320 0.01412 0.00190 157 3S 0.04680 -0.00068 0.00965 0.02623 0.00218 158 4PX 0.00811 0.00381 0.00255 0.00867 0.00099 159 4PY 0.04091 0.00313 0.01827 0.01986 0.00182 160 4PZ -0.02159 0.00409 -0.01033 -0.01417 -0.00307 161 5PX 0.00762 -0.00497 0.00542 0.00085 0.00637 162 5PY -0.00171 -0.00256 0.00729 0.00545 0.00310 163 5PZ -0.00449 -0.00756 -0.00288 -0.00207 0.01225 164 9 O 1S 0.00216 0.00001 0.00041 0.00061 0.00015 165 2S -0.00642 -0.00005 -0.00182 -0.00223 -0.00021 166 3S -0.00898 0.00041 0.00292 -0.00086 -0.00139 167 4PX -0.02398 0.00439 -0.00122 -0.04058 0.03685 168 4PY -0.02916 0.00414 -0.00728 -0.00011 0.02855 169 4PZ 0.03189 0.01013 0.01171 0.03350 0.07336 170 5PX -0.01400 0.00269 -0.00200 -0.02071 0.01707 171 5PY -0.00841 0.00249 -0.00160 0.00185 0.01340 172 5PZ 0.01484 0.00585 0.00535 0.01616 0.03433 61 62 63 64 65 O O O O O EIGENVALUES -- -0.27401 -0.27093 -0.27008 -0.26502 -0.26469 1 1 Cu 1S 0.00073 -0.00126 0.00030 0.00008 -0.00026 2 2S -0.00927 0.06690 -0.01274 -0.03141 0.02091 3 3S 0.07723 0.05217 -0.02921 -0.00215 -0.00067 4 4PX 0.00173 0.00282 -0.00066 -0.00265 0.00546 5 4PY 0.00054 0.00994 -0.00321 -0.00458 -0.00568 6 4PZ 0.00133 0.00701 -0.00440 0.00403 0.00547 7 5PX -0.01101 -0.01731 -0.00094 0.00969 -0.03313 8 5PY -0.02386 -0.03705 0.01150 0.01267 0.03064 9 5PZ -0.01497 -0.00986 0.02983 -0.02573 -0.02111 10 6PX -0.01808 -0.01245 0.00838 0.00803 0.00144 11 6PY 0.00508 -0.01752 0.00155 0.00226 0.01341 12 6PZ -0.02082 -0.00431 0.00748 -0.01097 -0.00349 13 7D 0 -0.01118 0.16162 0.29308 -0.31715 -0.14279 14 7D+1 -0.28780 -0.31697 0.03946 0.01731 -0.19652 15 7D-1 0.00266 -0.27047 0.08000 -0.10717 -0.01321 16 7D+2 0.26582 0.17131 -0.19408 -0.02036 -0.37979 17 7D-2 -0.05034 -0.04785 0.28052 0.05142 -0.04357 18 8D 0 -0.00208 0.05249 0.09517 -0.10361 -0.04738 19 8D+1 -0.09344 -0.10266 0.01393 0.00597 -0.06419 20 8D-1 0.00069 -0.08897 0.02639 -0.03519 -0.00411 21 8D+2 0.08792 0.05577 -0.06194 -0.00634 -0.12542 22 8D-2 -0.01622 -0.01571 0.09145 0.01684 -0.01558 23 2 Cu 1S 0.00140 -0.00001 -0.00004 -0.00219 0.00034 24 2S 0.01083 -0.00190 0.00131 -0.07963 0.00936 25 3S 0.04357 0.00090 -0.00285 -0.07569 0.00789 26 4PX 0.00281 -0.01047 -0.00207 0.00741 -0.00400 27 4PY -0.00365 -0.00640 -0.00113 0.00559 -0.00240 28 4PZ 0.00225 -0.01561 -0.00261 -0.00881 -0.00267 29 5PX -0.01235 0.03993 0.02584 -0.02687 0.00552 30 5PY 0.00542 0.02457 0.01551 -0.02814 0.00497 31 5PZ -0.01407 0.06031 0.03534 0.03330 -0.00316 32 6PX 0.05215 0.01808 0.00244 -0.00284 -0.00511 33 6PY -0.05720 0.01321 0.00134 -0.00674 -0.00076 34 6PZ -0.02269 0.02924 0.00274 0.00400 -0.00673 35 7D 0 -0.04736 0.03054 0.01894 0.03415 -0.06091 36 7D+1 -0.02385 0.01960 0.08322 0.17954 -0.07836 37 7D-1 -0.12330 -0.04729 -0.15238 0.32189 0.08467 38 7D+2 -0.17011 0.03174 0.11815 0.13536 -0.10306 39 7D-2 -0.07764 -0.03542 -0.07153 -0.14266 0.09336 40 8D 0 -0.01424 0.00819 0.00716 0.01033 -0.01945 41 8D+1 -0.00564 0.00628 0.02661 0.05707 -0.02500 42 8D-1 -0.03796 -0.01463 -0.04916 0.10252 0.02694 43 8D+2 -0.05462 0.01027 0.03777 0.04288 -0.03256 44 8D-2 -0.02321 -0.01040 -0.02357 -0.04630 0.02984 45 3 Cu 1S 0.00078 0.00124 -0.00027 0.00023 0.00045 46 2S -0.01950 -0.06913 0.01569 -0.03714 -0.01500 47 3S 0.03161 -0.06172 0.03453 0.00114 0.00184 48 4PX 0.00239 0.00838 -0.00455 -0.00269 0.00143 49 4PY -0.00090 -0.00319 0.00024 -0.00231 0.00968 50 4PZ -0.00027 0.00943 -0.00357 0.00429 0.00187 51 5PX -0.00762 -0.01572 0.02960 0.02357 0.00059 52 5PY -0.00745 0.01822 0.00543 0.00750 -0.04894 53 5PZ 0.01425 -0.03892 0.01351 -0.01249 -0.01315 54 6PX -0.00203 -0.00570 0.00373 0.01193 -0.00245 55 6PY 0.01610 0.00633 0.00562 0.00126 -0.01396 56 6PZ 0.01189 -0.02217 0.01064 -0.00305 0.00882 57 7D 0 -0.04424 0.20784 -0.05373 0.19051 0.11468 58 7D+1 -0.23499 0.40865 -0.29125 -0.14064 0.01290 59 7D-1 0.10860 0.00455 0.19554 -0.00579 0.39982 60 7D+2 0.46919 -0.09393 -0.12176 -0.18533 0.10781 61 7D-2 -0.17623 -0.22274 -0.29198 -0.11095 0.19958 62 8D 0 -0.01480 0.06776 -0.01859 0.06265 0.03833 63 8D+1 -0.07646 0.13325 -0.09492 -0.04617 0.00368 64 8D-1 0.03629 0.00122 0.06235 -0.00148 0.13081 65 8D+2 0.15351 -0.02962 -0.03954 -0.06047 0.03599 66 8D-2 -0.05605 -0.07292 -0.09497 -0.03580 0.06647 67 4 Cu 1S -0.00081 -0.00134 -0.00003 0.00065 0.00050 68 2S -0.00022 0.02765 -0.02185 0.01794 0.02870 69 3S -0.04089 -0.04763 -0.01606 0.03450 0.06101 70 4PX -0.00422 -0.00349 -0.00133 -0.00001 -0.00460 71 4PY 0.01041 -0.00490 0.00195 0.00989 -0.00800 72 4PZ 0.00816 0.00163 0.00445 -0.00118 -0.00306 73 5PX 0.02467 0.01475 0.00175 0.01053 0.01873 74 5PY -0.05136 -0.00957 -0.01240 -0.01840 0.04351 75 5PZ -0.03371 -0.00370 -0.01146 -0.00366 0.00978 76 6PX -0.00115 0.00892 -0.01252 -0.00380 -0.00743 77 6PY 0.01505 0.00190 -0.00153 -0.00757 -0.01259 78 6PZ 0.01706 0.00725 0.00395 0.00257 -0.00273 79 7D 0 -0.17036 -0.05976 -0.13460 0.03421 0.07603 80 7D+1 0.00890 0.10348 0.03588 0.09801 0.09398 81 7D-1 0.01670 0.07477 0.14135 -0.17705 -0.10648 82 7D+2 0.02160 -0.02959 0.01669 0.04608 0.18436 83 7D-2 -0.14713 -0.04964 -0.00761 -0.07947 0.04614 84 8D 0 -0.05298 -0.01825 -0.04127 0.01364 0.02623 85 8D+1 0.00276 0.03137 0.01116 0.03054 0.02980 86 8D-1 0.00648 0.02406 0.04315 -0.05609 -0.03317 87 8D+2 0.00492 -0.01104 0.00477 0.01502 0.05946 88 8D-2 -0.04463 -0.01316 -0.00274 -0.02573 0.01256 89 5 Cu 1S -0.00190 0.00004 -0.00006 0.00111 -0.00013 90 2S 0.02212 -0.00163 0.00117 -0.02076 0.00439 91 3S -0.06763 -0.00041 0.00018 -0.02865 0.00699 92 4PX 0.00261 -0.00048 0.00020 -0.00352 0.00091 93 4PY 0.00160 -0.00016 0.00001 -0.00017 -0.00004 94 4PZ -0.00230 -0.00038 0.00009 0.00263 -0.00025 95 5PX 0.01508 -0.00638 -0.00005 0.02135 -0.01024 96 5PY -0.00900 -0.00398 0.00011 0.01429 -0.00453 97 5PZ -0.00057 -0.01017 0.00038 -0.02351 -0.00504 98 6PX 0.00060 -0.00822 0.00134 0.00797 -0.00246 99 6PY -0.01724 -0.00490 0.00100 0.01296 -0.00081 100 6PZ 0.00941 -0.01303 0.00196 -0.01170 -0.00009 101 7D 0 -0.01970 0.01967 -0.08239 0.11466 0.14931 102 7D+1 -0.10142 -0.13961 -0.08489 -0.30340 -0.01646 103 7D-1 -0.08293 0.21624 0.17767 0.02791 -0.02711 104 7D+2 0.04495 -0.18525 -0.12527 0.29021 -0.11986 105 7D-2 0.04978 0.08076 0.11492 0.13238 -0.07854 106 8D 0 -0.00564 0.00652 -0.02646 0.03842 0.04917 107 8D+1 -0.03459 -0.04600 -0.02866 -0.09964 -0.00514 108 8D-1 -0.02758 0.07128 0.05927 0.00985 -0.00956 109 8D+2 0.01465 -0.06109 -0.04217 0.09658 -0.03923 110 8D-2 0.01747 0.02659 0.03785 0.04402 -0.02619 111 6 Cu 1S -0.00121 0.00143 0.00004 0.00055 -0.00079 112 2S -0.00763 -0.02914 0.02305 0.00919 -0.02997 113 3S -0.02798 0.05197 0.01712 0.01758 -0.06908 114 4PX -0.01404 0.00159 0.00481 -0.00314 -0.00292 115 4PY 0.00515 0.00296 0.00001 0.00898 0.00168 116 4PZ -0.00159 -0.00513 0.00125 -0.00708 -0.00776 117 5PX 0.06628 -0.01461 -0.01394 0.01664 0.01070 118 5PY -0.02095 0.01319 0.00515 -0.02186 -0.01939 119 5PZ -0.00003 0.00681 -0.00838 0.01291 0.03969 120 6PX -0.00725 0.00387 0.00845 -0.00127 -0.00136 121 6PY -0.00312 0.00560 -0.00097 -0.00476 0.00581 122 6PZ -0.00259 0.01021 -0.01039 0.00368 -0.01307 123 7D 0 -0.02885 -0.01787 -0.09539 -0.08042 -0.06389 124 7D+1 0.03409 -0.09272 -0.04030 -0.03813 0.06950 125 7D-1 0.13327 -0.05710 -0.02321 0.05661 -0.16781 126 7D+2 0.01627 0.04581 -0.03015 -0.14456 0.07290 127 7D-2 -0.20283 0.10486 0.16242 0.04852 -0.16251 128 8D 0 -0.00931 -0.00636 -0.02876 -0.02654 -0.01809 129 8D+1 0.01168 -0.03007 -0.01237 -0.01182 0.02189 130 8D-1 0.04125 -0.01519 -0.00731 0.01821 -0.05538 131 8D+2 0.00503 0.01330 -0.00887 -0.04480 0.02165 132 8D-2 -0.06233 0.03197 0.04992 0.01684 -0.05246 133 7 Cu 1S 0.00041 0.00002 -0.00005 0.00184 -0.00019 134 2S -0.00718 -0.00083 0.00028 -0.00128 -0.00308 135 3S -0.00936 0.00238 -0.00214 0.02236 -0.00416 136 4PX 0.00442 -0.00137 0.00056 0.00570 0.00286 137 4PY 0.00200 -0.00077 0.00012 0.00140 0.00189 138 4PZ -0.00627 -0.00136 0.00080 -0.00349 0.00526 139 5PX -0.01592 -0.00834 0.00140 -0.02190 -0.01865 140 5PY -0.02467 -0.00496 0.00191 -0.00307 -0.01284 141 5PZ 0.02449 -0.01585 0.00235 0.00962 -0.03329 142 6PX -0.00107 -0.00484 0.00022 -0.00019 0.00437 143 6PY -0.01396 -0.00258 0.00028 0.00679 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0.08239 -0.00512 -0.00389 15 7D-1 -0.02238 0.02045 -0.04985 0.00016 0.02041 16 7D+2 -0.00065 0.02973 0.04097 -0.01685 0.03187 17 7D-2 0.12530 0.02631 0.09906 -0.00364 0.03366 18 8D 0 -0.00051 0.01541 -0.00910 -0.02732 0.00672 19 8D+1 -0.02604 0.01853 0.02584 -0.00240 -0.00116 20 8D-1 -0.00544 0.01066 -0.01664 0.00054 0.00450 21 8D+2 -0.00129 0.00764 0.01545 -0.00623 0.01071 22 8D-2 0.03918 0.01074 0.03164 -0.00028 0.00963 23 2 Cu 1S -0.00295 0.00002 0.00021 0.01292 -0.00086 24 2S 0.09681 -0.00011 0.13958 0.30046 -0.04019 25 3S -0.14779 0.00095 -0.03234 0.03889 0.01863 26 4PX 0.01864 -0.02802 -0.04461 0.00518 0.00156 27 4PY -0.01534 -0.01780 0.03058 -0.04950 0.00096 28 4PZ -0.00623 -0.04167 0.01689 0.01823 0.00747 29 5PX -0.04951 0.06805 0.11792 -0.00712 -0.02614 30 5PY 0.06231 0.04307 -0.06519 0.22655 -0.02112 31 5PZ 0.00724 0.10184 -0.05141 -0.09535 -0.04280 32 6PX 0.00643 -0.01388 0.03419 0.05964 -0.11215 33 6PY 0.03579 -0.00871 -0.00164 0.06731 -0.06421 34 6PZ -0.02107 -0.02064 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0.00750 0.00959 0.02078 -0.07083 55 6PY -0.00257 -0.01501 0.00773 0.02771 -0.02572 56 6PZ 0.00777 0.01781 0.01366 -0.00812 -0.06632 57 7D 0 0.05989 -0.02892 0.11712 0.02811 -0.01625 58 7D+1 -0.05597 -0.04116 -0.00239 -0.02355 0.01457 59 7D-1 -0.09598 -0.04687 0.01310 -0.03416 -0.00945 60 7D+2 0.05587 -0.01629 -0.06475 -0.04239 -0.02092 61 7D-2 0.06591 -0.04684 0.05892 -0.07620 -0.01805 62 8D 0 0.01914 -0.01228 0.03792 0.00806 -0.00396 63 8D+1 -0.01616 -0.01766 -0.00272 -0.00603 0.00624 64 8D-1 -0.03056 -0.01411 0.00550 -0.01167 -0.00392 65 8D+2 0.01776 -0.00616 -0.02032 -0.01155 -0.00572 66 8D-2 0.01923 -0.01367 0.01933 -0.02221 -0.00643 67 4 Cu 1S 0.00171 0.00065 0.00097 -0.00364 0.01498 68 2S -0.02037 0.18742 0.04605 -0.10557 0.27998 69 3S 0.03979 0.00066 0.02268 -0.01935 0.26871 70 4PX -0.00644 -0.00263 -0.03798 0.00988 -0.02058 71 4PY -0.03023 -0.02944 0.00015 0.02159 0.02673 72 4PZ 0.00154 -0.01338 0.03214 0.01239 -0.02825 73 5PX 0.00689 0.00620 0.09927 -0.03811 0.06894 74 5PY 0.04901 0.05681 -0.02628 -0.05053 -0.11394 75 5PZ -0.01606 0.04517 -0.08978 -0.05462 0.09887 76 6PX -0.00218 0.01797 -0.00388 -0.05227 0.07287 77 6PY 0.01106 0.01361 0.02934 0.00040 0.20533 78 6PZ -0.01746 0.02583 0.01885 -0.01656 0.04166 79 7D 0 -0.11577 0.09303 -0.16940 0.04263 0.04438 80 7D+1 0.02150 0.06427 0.08813 -0.02810 0.04414 81 7D-1 0.03695 -0.01540 0.00217 0.04529 0.03480 82 7D+2 -0.11964 0.09849 -0.01508 0.08322 0.02171 83 7D-2 0.28557 0.01622 0.03035 -0.08682 -0.03687 84 8D 0 -0.03886 0.03032 -0.05456 0.01449 0.00923 85 8D+1 0.00529 0.02306 0.02714 -0.00710 0.01277 86 8D-1 0.01402 -0.00411 0.00312 0.01262 0.01125 87 8D+2 -0.03794 0.02920 -0.00988 0.02480 0.00258 88 8D-2 0.09116 0.00749 0.01014 -0.02292 -0.00695 89 5 Cu 1S 0.00093 0.00001 0.00040 -0.00531 0.00061 90 2S 0.00096 -0.00303 0.37214 -0.16121 0.00306 91 3S 0.05489 -0.00125 0.11762 -0.12314 0.00790 92 4PX 0.00108 -0.01077 0.01287 0.00956 -0.02092 93 4PY -0.01402 -0.00653 -0.01196 -0.02679 -0.00715 94 4PZ 0.00534 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0.00704 -0.01940 -0.04315 -0.01449 0.00175 115 4PY -0.02195 0.01492 -0.00211 0.00271 -0.03083 116 4PZ 0.02002 -0.02031 0.02412 -0.02142 0.00320 117 5PX -0.00271 0.05224 0.12624 0.04879 -0.01664 118 5PY 0.04320 -0.01845 -0.01110 0.01892 0.13333 119 5PZ -0.02664 0.04487 -0.04979 0.06506 -0.03404 120 6PX 0.00952 0.01945 -0.02688 -0.00101 0.07710 121 6PY 0.01784 0.00931 0.01462 0.01325 -0.13330 122 6PZ -0.00037 0.02708 -0.01462 0.06592 0.17251 123 7D 0 0.22540 -0.02395 0.11605 -0.04865 0.01600 124 7D+1 0.08687 -0.00701 0.01424 -0.03877 -0.05568 125 7D-1 -0.21830 -0.11031 -0.01181 0.08966 -0.04668 126 7D+2 -0.01805 -0.01642 -0.10974 0.07066 -0.03313 127 7D-2 0.01470 -0.09857 -0.10923 -0.02144 0.00959 128 8D 0 0.07268 -0.00906 0.03575 -0.01334 -0.00016 129 8D+1 0.02716 -0.00585 0.00750 -0.01061 -0.01799 130 8D-1 -0.07041 -0.03413 -0.00769 0.02673 -0.00861 131 8D+2 -0.00400 -0.00424 -0.03429 0.02104 -0.00824 132 8D-2 0.00218 -0.03241 -0.03692 -0.00302 0.00434 133 7 Cu 1S -0.00188 0.00000 -0.00137 -0.00753 -0.00038 134 2S 0.12149 0.00047 -0.23581 -0.15131 -0.03217 135 3S -0.00833 -0.00125 -0.02707 -0.18318 0.00211 136 4PX -0.00630 -0.03036 -0.00402 -0.02485 0.01465 137 4PY -0.01224 -0.01914 0.00055 -0.02846 0.00488 138 4PZ 0.00957 -0.04483 0.00208 0.03002 0.01431 139 5PX -0.00620 0.07740 0.03104 0.10441 -0.05617 140 5PY 0.03885 0.04912 -0.00303 0.09232 -0.02504 141 5PZ -0.01267 0.11485 -0.01907 -0.11597 -0.07351 142 6PX -0.00494 0.00302 0.04175 0.03117 -0.01416 143 6PY 0.00215 0.00150 -0.01578 0.02753 -0.01065 144 6PZ 0.00313 0.00480 -0.02222 -0.03506 -0.01809 145 7D 0 -0.12786 0.15450 0.01621 0.00342 -0.04216 146 7D+1 -0.01602 -0.07425 0.06824 0.06489 -0.04133 147 7D-1 -0.01672 0.04066 -0.01443 0.05792 0.05435 148 7D+2 -0.10317 -0.09317 -0.05367 -0.00260 -0.03572 149 7D-2 -0.18355 -0.05600 0.03095 -0.02918 0.03588 150 8D 0 -0.04104 0.05232 0.00475 0.00055 -0.01089 151 8D+1 -0.00543 -0.02543 0.02544 0.01987 -0.01043 152 8D-1 -0.00465 0.01426 -0.00577 0.01683 0.01291 153 8D+2 -0.03248 -0.03194 -0.02111 -0.00168 -0.00909 154 8D-2 -0.05941 -0.01875 0.00973 -0.00953 0.00821 155 8 C 1S 0.04161 0.00012 0.02418 -0.04172 -0.00065 156 2S -0.08364 -0.00021 -0.04352 0.09420 -0.00098 157 3S -0.17066 -0.00071 -0.13209 0.19174 0.01487 158 4PX -0.01669 0.00301 0.03650 0.02937 0.13711 159 4PY -0.11844 0.00218 -0.07754 0.09615 0.07466 160 4PZ 0.05945 0.00618 0.00606 -0.04287 0.18694 161 5PX -0.00455 -0.00496 0.00426 0.01611 0.06312 162 5PY -0.02092 -0.00307 -0.03780 0.04345 0.03758 163 5PZ 0.01199 -0.00664 0.01251 -0.02247 0.07956 164 9 O 1S -0.00578 -0.00006 -0.00368 0.00379 0.00077 165 2S 0.01748 0.00024 0.01119 -0.01219 -0.00240 166 3S 0.01761 -0.00001 0.01005 -0.00679 -0.00294 167 4PX 0.02220 -0.02885 -0.08887 -0.02390 -0.16608 168 4PY 0.07660 -0.01801 0.07505 -0.04806 -0.09313 169 4PZ -0.04657 -0.04526 0.03046 0.01393 -0.22614 170 5PX 0.01081 -0.01207 -0.04930 -0.01694 -0.11546 171 5PY 0.02828 -0.00778 0.03937 -0.02557 -0.06432 172 5PZ -0.01926 -0.01936 0.01777 0.00740 -0.15732 76 77 78 79 80 V V V V V EIGENVALUES -- -0.08653 -0.08294 -0.05711 -0.05107 -0.01926 1 1 Cu 1S 0.01328 0.00314 0.00009 -0.00134 0.00609 2 2S 0.26164 0.01531 0.01192 -0.02681 -0.02703 3 3S 0.28060 0.06240 0.00285 -0.00785 -0.00235 4 4PX -0.03366 0.03401 0.01131 -0.04994 -0.02950 5 4PY -0.03196 -0.04357 -0.00037 -0.00133 -0.06013 6 4PZ -0.03454 -0.00079 0.01460 0.03650 -0.02884 7 5PX 0.13613 -0.13579 -0.04571 0.18277 0.13531 8 5PY 0.15720 0.13857 -0.01420 0.00408 0.27503 9 5PZ 0.15777 0.00023 -0.03244 -0.13676 0.13014 10 6PX 0.06316 -0.00423 -0.06063 0.21821 0.18582 11 6PY 0.08514 0.08278 0.03259 -0.00093 0.42317 12 6PZ 0.07821 -0.01923 -0.11926 -0.12726 0.15307 13 7D 0 -0.00304 -0.00599 -0.00385 -0.02268 -0.01171 14 7D+1 0.01560 -0.01178 -0.03164 0.02165 -0.01563 15 7D-1 0.04436 0.02733 -0.02662 -0.02197 0.00454 16 7D+2 0.01038 -0.08572 -0.01171 0.00190 -0.00223 17 7D-2 0.03793 -0.01224 0.01724 0.03698 0.00076 18 8D 0 -0.00127 -0.00243 -0.00327 -0.00936 -0.00220 19 8D+1 0.00556 -0.00304 -0.00804 0.00654 -0.00363 20 8D-1 0.01426 0.00830 -0.00820 -0.00667 -0.00102 21 8D+2 0.00189 -0.02518 -0.00314 0.00223 0.00024 22 8D-2 0.01277 -0.00286 0.00462 0.01035 -0.00019 23 2 Cu 1S -0.00143 0.00107 -0.00524 0.00019 0.00027 24 2S -0.13131 -0.09082 -0.03039 -0.00016 0.00288 25 3S 0.09470 0.15908 -0.09409 0.00225 0.00911 26 4PX -0.01033 -0.00517 0.03794 -0.03450 0.02229 27 4PY -0.01968 -0.03146 0.01560 -0.02154 0.01157 28 4PZ 0.01461 0.01720 -0.03518 -0.04636 0.03272 29 5PX 0.01524 0.01982 -0.16945 0.12650 -0.04198 30 5PY 0.05057 0.07128 -0.06618 0.07980 -0.01863 31 5PZ -0.02240 -0.04426 0.15304 0.16679 -0.06238 32 6PX -0.01468 0.06940 0.13381 -0.03111 -0.13525 33 6PY 0.01907 -0.07019 -0.26762 -0.00906 -0.07162 34 6PZ 0.04611 -0.01366 0.01491 -0.04894 -0.19635 35 7D 0 -0.02751 0.04342 0.01278 0.02918 0.07236 36 7D+1 -0.08028 0.04472 -0.02482 -0.02780 -0.01187 37 7D-1 -0.05209 -0.03318 0.01166 0.03054 -0.01680 38 7D+2 0.02012 -0.02445 0.03369 -0.03797 -0.01470 39 7D-2 -0.01693 0.08619 0.01195 -0.00057 -0.04053 40 8D 0 -0.00648 0.01308 0.00540 0.00966 0.02135 41 8D+1 -0.02105 0.01332 -0.00857 -0.00836 -0.00480 42 8D-1 -0.01291 -0.00854 0.00253 0.00898 -0.00319 43 8D+2 0.00617 -0.00615 0.01141 -0.01157 -0.00606 44 8D-2 -0.00421 0.02499 0.00657 -0.00081 -0.01112 45 3 Cu 1S 0.01064 0.00275 0.00014 0.00142 -0.00665 46 2S 0.19951 0.00827 0.01449 0.02583 0.02029 47 3S 0.22272 0.05246 -0.00156 0.01303 -0.01144 48 4PX 0.01858 0.02886 -0.00340 0.05268 -0.03387 49 4PY 0.01427 -0.04401 -0.01123 0.00194 0.02270 50 4PZ 0.04854 -0.00539 -0.01470 -0.03172 -0.06341 51 5PX -0.08944 -0.10014 -0.00225 -0.19330 0.15482 52 5PY -0.04904 0.14911 0.02066 -0.00622 -0.10520 53 5PZ -0.19944 0.04205 0.05914 0.11414 0.29030 54 6PX -0.04387 -0.01035 0.04804 -0.20421 0.20583 55 6PY 0.01274 0.07459 0.10603 0.01003 -0.19668 56 6PZ -0.09667 -0.03510 0.06769 0.14213 0.41532 57 7D 0 0.05584 -0.03423 -0.00835 -0.04004 -0.00015 58 7D+1 0.02507 0.05025 -0.02581 0.00804 0.01021 59 7D-1 0.00334 -0.05869 -0.03400 0.01391 0.01126 60 7D+2 0.03822 -0.00257 -0.00121 0.03026 -0.00445 61 7D-2 0.00435 -0.03267 0.01384 -0.01491 0.00941 62 8D 0 0.01776 -0.00898 -0.00159 -0.01320 0.00062 63 8D+1 0.00861 0.01489 -0.00777 0.00406 0.00384 64 8D-1 0.00030 -0.01741 -0.00949 0.00309 0.00181 65 8D+2 0.01110 -0.00089 -0.00199 0.00990 0.00002 66 8D-2 0.00141 -0.00983 0.00270 -0.00223 0.00084 67 4 Cu 1S 0.00101 -0.00572 0.00296 -0.00368 0.00311 68 2S -0.02298 -0.17219 0.08713 -0.01188 -0.04104 69 3S 0.07243 -0.03798 -0.04035 -0.14033 0.12322 70 4PX -0.02478 -0.01179 -0.03104 -0.04015 -0.01398 71 4PY 0.00238 0.04062 0.00939 -0.02620 0.05165 72 4PZ -0.03076 0.00216 0.03501 0.02998 -0.00858 73 5PX 0.09313 0.05152 0.13123 0.15361 0.06432 74 5PY 0.04946 -0.11017 -0.06985 0.08978 -0.14965 75 5PZ 0.10841 -0.03983 -0.11122 -0.10279 0.05854 76 6PX -0.00351 -0.05346 -0.04982 -0.03134 0.03360 77 6PY -0.07467 -0.01671 0.11698 -0.12433 0.15791 78 6PZ 0.01449 0.03787 0.09314 -0.00692 0.11476 79 7D 0 0.02083 0.03367 -0.03261 0.00389 0.00414 80 7D+1 0.00211 0.04475 -0.03835 -0.01177 -0.01387 81 7D-1 -0.06524 -0.04067 -0.04965 0.01646 0.01739 82 7D+2 0.06821 0.02831 0.07810 -0.03142 0.00201 83 7D-2 -0.04456 0.00973 0.08608 -0.02086 -0.04616 84 8D 0 0.00849 0.01276 -0.00752 0.00352 -0.00193 85 8D+1 -0.00033 0.00923 -0.00776 -0.00176 -0.00526 86 8D-1 -0.01816 -0.00995 -0.00731 0.00394 0.00666 87 8D+2 0.01842 0.01154 0.01193 -0.00731 -0.00092 88 8D-2 -0.01614 -0.00171 0.02085 -0.00781 -0.01191 89 5 Cu 1S 0.00035 0.01036 -0.00887 0.00024 0.00006 90 2S -0.05828 0.21513 -0.09742 0.00193 -0.00339 91 3S -0.03464 0.23468 -0.23549 0.00720 0.00678 92 4PX -0.00445 -0.03492 0.04120 -0.03110 -0.00355 93 4PY 0.01494 0.02701 0.03572 -0.01923 -0.00148 94 4PZ 0.00502 0.01363 -0.04629 -0.04139 -0.00346 95 5PX -0.01241 0.16232 -0.14952 0.11253 0.01324 96 5PY -0.05901 -0.11091 -0.13652 0.07061 0.00807 97 5PZ 0.00015 -0.06930 0.17081 0.15030 0.01903 98 6PX 0.02453 0.07990 -0.10866 0.09872 0.09706 99 6PY 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-0.05896 -0.06095 0.06848 9 5PZ -0.03946 0.03211 0.02951 0.09128 0.04650 10 6PX 0.37726 0.10125 -0.23443 -1.12209 0.41814 11 6PY 0.83850 0.17315 0.16042 0.20766 0.11441 12 6PZ -0.06841 0.60903 0.60593 0.11757 0.73992 13 7D 0 0.03562 -0.05421 -0.02935 -0.00880 -0.00358 14 7D+1 -0.00811 0.00925 -0.01322 0.01096 -0.03522 15 7D-1 -0.01595 -0.02454 -0.02369 0.01842 -0.00738 16 7D+2 0.02358 0.00954 0.01855 0.04801 -0.03041 17 7D-2 -0.03207 -0.04044 0.03014 0.00634 -0.01316 18 8D 0 0.00959 -0.01222 -0.00563 0.00182 0.00125 19 8D+1 -0.00437 0.00057 -0.00274 0.00032 -0.01130 20 8D-1 -0.00757 -0.00686 -0.00752 0.00271 -0.00355 21 8D+2 0.00815 0.00126 0.00598 0.00786 -0.00707 22 8D-2 -0.00639 -0.00717 0.00459 0.00091 -0.00708 23 2 Cu 1S -0.00341 0.00379 -0.00027 0.00335 -0.00015 24 2S -0.08896 0.17578 0.12232 -0.06445 0.00565 25 3S -0.57040 2.33560 1.87064 -1.11869 -0.16239 26 4PX 0.01547 0.01159 0.01366 -0.00127 -0.00426 27 4PY 0.01720 -0.01112 0.01157 -0.00753 -0.00021 28 4PZ -0.01774 -0.00333 -0.01442 0.00436 0.00316 29 5PX -0.01011 -0.11788 -0.07882 0.00050 0.05421 30 5PY 0.03255 -0.04469 -0.11111 0.11415 0.00034 31 5PZ -0.00858 0.09904 0.10198 -0.05121 -0.03729 32 6PX 0.34351 -0.31096 -0.19357 0.62945 -0.61846 33 6PY 0.52457 0.46710 -0.14260 0.75067 0.35532 34 6PZ -0.45288 0.02612 0.20250 -0.75430 0.24064 35 7D 0 -0.00472 -0.00059 0.00473 0.01295 0.02526 36 7D+1 0.00718 0.00738 0.02870 0.03665 0.05589 37 7D-1 0.04591 0.02173 0.00833 0.02747 -0.00811 38 7D+2 0.03075 0.01226 -0.01154 0.00480 -0.02817 39 7D-2 -0.03990 -0.01623 0.00027 -0.00029 0.04087 40 8D 0 0.00001 -0.00008 -0.00130 0.00320 0.00723 41 8D+1 0.00540 0.00026 0.00326 0.00844 0.01936 42 8D-1 0.01470 0.00204 0.00201 0.00478 -0.00272 43 8D+2 0.00845 0.00142 -0.00193 0.00003 -0.01100 44 8D-2 -0.01045 -0.00155 -0.00351 0.00133 0.01180 45 3 Cu 1S -0.00146 0.00140 -0.00122 0.00076 -0.00160 46 2S -0.10412 -0.00981 -0.06130 0.00739 -0.08635 47 3S -0.67074 -0.01817 -0.52669 -0.08258 -1.04426 48 4PX -0.01210 -0.00026 -0.00176 0.02071 0.01243 49 4PY 0.00422 -0.00849 0.00588 0.01100 -0.01141 50 4PZ 0.00032 0.00427 -0.02360 -0.02081 -0.01763 51 5PX 0.05285 -0.04003 -0.04843 -0.10160 -0.08153 52 5PY 0.01191 0.01462 -0.02496 -0.04855 0.04338 53 5PZ -0.05576 -0.02558 0.10752 0.10634 -0.01108 54 6PX -0.07677 -0.51558 -0.65170 -0.65597 -0.52235 55 6PY 0.55596 -0.20074 -0.10501 0.53361 -0.42862 56 6PZ -0.71824 -0.30258 -0.02785 0.79030 -0.55700 57 7D 0 -0.03584 -0.00504 0.03210 0.03329 -0.03119 58 7D+1 -0.01572 -0.03158 -0.03728 -0.01233 -0.01058 59 7D-1 0.03275 0.01710 -0.01573 0.03676 -0.03353 60 7D+2 0.00864 -0.04435 -0.01078 0.01862 0.00173 61 7D-2 0.02151 -0.04486 0.00483 -0.00538 -0.01040 62 8D 0 -0.00895 -0.00088 0.00560 0.00326 -0.01265 63 8D+1 -0.00813 -0.00810 -0.01014 -0.00220 -0.00486 64 8D-1 0.00775 0.00143 -0.00118 0.00595 -0.00719 65 8D+2 0.00219 -0.01009 -0.00346 0.00480 0.00112 66 8D-2 0.00828 -0.00885 0.00203 0.00154 -0.00212 67 4 Cu 1S 0.00094 -0.00452 0.00061 0.00212 -0.00008 68 2S 0.08140 -0.09777 0.04667 0.05714 -0.06278 69 3S 1.14707 -0.86686 0.94912 0.24862 -0.71730 70 4PX 0.01459 0.02222 0.00589 0.01114 -0.00339 71 4PY -0.00864 0.00565 -0.00955 -0.00475 0.01360 72 4PZ 0.02312 0.01995 -0.00158 -0.01895 -0.00529 73 5PX -0.05178 -0.08150 -0.01953 -0.05293 0.06414 74 5PY 0.11204 -0.07030 0.04477 0.07701 -0.00929 75 5PZ -0.15876 -0.00845 0.01882 0.07940 0.09758 76 6PX 0.08168 -0.04480 0.25901 -0.19210 0.34334 77 6PY 0.20737 -0.18974 -0.26005 0.25710 -0.40126 78 6PZ 0.19185 0.00223 0.29113 0.27407 0.27025 79 7D 0 -0.00752 -0.00983 -0.02029 -0.02169 -0.00659 80 7D+1 -0.02859 0.00492 -0.03787 0.01369 0.00281 81 7D-1 -0.00688 0.00820 0.02981 -0.02050 0.01567 82 7D+2 -0.03595 0.01060 0.01996 -0.00174 -0.02282 83 7D-2 0.03701 0.03651 -0.00715 0.04596 0.00948 84 8D 0 -0.00196 -0.00087 -0.00502 -0.00014 0.00212 85 8D+1 -0.00490 -0.00171 -0.00847 0.00282 0.00213 86 8D-1 -0.00252 0.00531 0.00989 -0.00759 0.00095 87 8D+2 -0.01373 0.00355 0.00286 -0.00394 -0.00352 88 8D-2 0.00923 0.00483 -0.00123 0.00750 -0.00156 89 5 Cu 1S -0.00085 0.00050 -0.00174 0.00315 -0.00057 90 2S -0.07712 0.01782 -0.10575 0.07577 0.09173 91 3S -0.21966 0.35059 -0.81192 1.07197 1.08671 92 4PX 0.01244 -0.00108 -0.00145 -0.01697 0.00003 93 4PY 0.01881 0.01900 -0.02563 0.00260 -0.01562 94 4PZ -0.01479 -0.00712 0.01152 0.00998 0.00710 95 5PX -0.04760 -0.01192 0.06411 0.01798 -0.07290 96 5PY -0.06837 -0.15826 0.08134 0.03326 0.08783 97 5PZ 0.05142 0.07325 -0.07685 -0.02366 0.01223 98 6PX 0.33162 0.08627 0.88167 -0.34814 -0.58510 99 6PY -0.32418 -0.52060 0.28565 -0.01201 0.88839 100 6PZ -0.12076 0.14302 -0.71997 0.26218 0.03076 101 7D 0 -0.00616 0.03199 0.00600 -0.00013 -0.00766 102 7D+1 0.02246 0.01418 0.02490 0.01544 -0.01362 103 7D-1 -0.00733 0.01096 -0.00953 0.01869 0.00905 104 7D+2 -0.02603 0.02473 -0.02232 0.00341 0.01077 105 7D-2 -0.00402 0.04250 0.01380 -0.01398 -0.01850 106 8D 0 -0.00223 0.00682 0.00461 -0.00362 -0.00108 107 8D+1 0.00813 0.00154 0.00635 -0.00226 -0.00849 108 8D-1 -0.00236 0.00011 -0.00412 0.00296 0.00259 109 8D+2 -0.00956 0.00450 -0.00459 0.00131 0.00722 110 8D-2 -0.00185 0.01073 0.00953 -0.00741 -0.00362 111 6 Cu 1S 0.00054 -0.00454 0.00070 0.00235 -0.00002 112 2S 0.07802 -0.09945 0.04795 0.05972 -0.05910 113 3S 1.08746 -0.90764 0.96223 0.24114 -0.67382 114 4PX -0.01051 -0.00847 0.00669 0.02300 -0.00212 115 4PY -0.02506 -0.01429 -0.00814 0.00188 0.01428 116 4PZ -0.01203 -0.02570 0.00058 -0.00229 -0.00267 117 5PX 0.07085 -0.00852 -0.03690 -0.12233 -0.04452 118 5PY 0.19132 -0.01999 0.02857 0.03934 -0.07992 119 5PZ 0.00892 0.10126 -0.01063 -0.01938 -0.06890 120 6PX -0.18764 0.02414 -0.03103 -0.42657 0.06933 121 6PY 0.02556 -0.13582 -0.44968 0.11655 -0.55633 122 6PZ -0.22241 0.13032 -0.14475 -0.06699 -0.12729 123 7D 0 0.00831 0.03856 0.00495 0.04323 0.00540 124 7D+1 0.00147 0.00193 -0.02656 -0.00450 0.02078 125 7D-1 -0.06170 -0.00967 -0.00188 -0.02384 -0.01841 126 7D+2 0.00051 0.00591 0.03855 -0.02409 0.00199 127 7D-2 0.00853 0.00692 -0.03285 0.01419 -0.00950 128 8D 0 0.00058 0.00568 0.00170 0.00344 -0.00235 129 8D+1 0.00352 -0.00024 -0.00353 0.00045 0.00443 130 8D-1 -0.01736 -0.00044 -0.00152 -0.00587 -0.00058 131 8D+2 -0.00287 0.00572 0.01025 -0.00689 -0.00073 132 8D-2 0.00206 -0.00071 -0.00933 0.00629 0.00052 133 7 Cu 1S 0.00296 -0.00088 -0.00467 -0.00258 -0.00065 134 2S 0.09855 -0.00919 -0.08729 -0.05155 0.18353 135 3S 1.43515 -0.03832 -0.54075 -0.65434 2.55471 136 4PX -0.01145 -0.02076 -0.03168 -0.02326 0.00231 137 4PY 0.03902 0.03476 -0.02155 0.02174 -0.02514 138 4PZ -0.00770 0.00001 0.03037 0.00705 0.00838 139 5PX 0.10991 0.06561 0.10765 0.14433 0.13426 140 5PY -0.14220 -0.22158 0.13283 -0.09378 0.11072 141 5PZ -0.02052 0.04449 -0.12669 -0.06342 -0.13606 142 6PX -0.16163 -0.03479 -0.33125 1.25365 1.08687 143 6PY -0.37281 -0.88415 0.75580 -0.75186 0.03736 144 6PZ 0.25464 0.38360 -0.09009 -0.55254 -0.72000 145 7D 0 0.02355 -0.01238 0.00853 -0.01616 0.00410 146 7D+1 0.02780 0.03615 0.00581 -0.05686 -0.01001 147 7D-1 0.00505 0.01773 -0.01864 -0.01153 0.01057 148 7D+2 -0.00008 -0.02314 -0.01351 0.02124 0.01984 149 7D-2 0.03127 -0.03321 0.02572 -0.01442 -0.00103 150 8D 0 0.00905 -0.00080 0.00142 -0.00195 0.00298 151 8D+1 0.00376 0.01231 0.00503 -0.01299 -0.00095 152 8D-1 0.00273 0.00497 -0.00430 -0.00223 0.00759 153 8D+2 0.00599 -0.00616 -0.00636 0.00647 0.00934 154 8D-2 0.01188 -0.00528 0.00494 -0.00099 -0.00085 155 8 C 1S 0.02440 0.00426 -0.00679 0.01941 -0.00635 156 2S -0.04815 -0.02581 0.01942 -0.04652 -0.00724 157 3S -0.16610 -0.01192 0.04629 -0.13747 0.13467 158 4PX 0.06645 0.08614 0.01246 0.10327 -0.03997 159 4PY -0.06116 -0.05676 0.01153 -0.07932 0.01475 160 4PZ -0.01192 -0.03262 -0.01583 -0.03210 0.02083 161 5PX 0.06209 0.08470 0.00509 0.12505 -0.01248 162 5PY -0.08561 -0.00159 0.00948 -0.04802 0.09072 163 5PZ -0.00428 -0.05826 -0.00848 -0.06381 -0.02798 164 9 O 1S -0.00951 0.01018 -0.00077 -0.00042 0.00351 165 2S 0.02944 -0.02938 0.00221 0.00017 -0.01352 166 3S 0.03374 -0.03948 0.00657 0.00849 0.00141 167 4PX -0.03930 -0.04161 -0.01010 -0.04049 0.01152 168 4PY 0.04795 0.03392 0.00602 0.03180 -0.00685 169 4PZ 0.00190 0.01234 0.00609 0.01308 -0.00577 170 5PX -0.03876 -0.04088 -0.00765 -0.04894 0.01003 171 5PY 0.02850 0.03803 -0.00082 0.03414 -0.00912 172 5PZ 0.01015 0.01123 0.00703 0.01793 -0.00360 91 92 93 94 95 V V V V V EIGENVALUES -- 0.04353 0.04462 0.04843 0.05536 0.05666 1 1 Cu 1S 0.00098 -0.00137 -0.00174 -0.00021 0.00022 2 2S 0.12912 -0.03587 -0.05589 -0.03143 0.03702 3 3S 2.07642 -0.70596 -0.62362 -0.38035 0.85001 4 4PX 0.00334 0.02125 -0.00256 0.00343 0.00684 5 4PY -0.03611 0.01571 0.00141 0.00952 -0.01411 6 4PZ -0.01248 0.01815 0.03746 -0.01691 -0.02394 7 5PX -0.05356 -0.09936 0.03248 -0.01166 -0.01703 8 5PY 0.05499 -0.08007 0.00928 -0.03136 0.03227 9 5PZ -0.01328 -0.06564 -0.19898 0.08808 0.12113 10 6PX 0.04590 1.47851 -1.02229 -0.25275 -0.76194 11 6PY -0.33675 0.04287 0.60947 -0.95459 0.69844 12 6PZ -1.20907 -0.93857 -0.15757 1.18477 -0.55123 13 7D 0 0.00290 0.01036 0.00090 -0.02377 0.02333 14 7D+1 -0.01841 0.00295 0.01052 0.00875 0.02913 15 7D-1 0.02071 0.02382 0.01010 0.00744 -0.02285 16 7D+2 -0.01232 -0.01801 0.02474 -0.01474 -0.00184 17 7D-2 0.00160 -0.04284 0.01752 0.00577 0.00210 18 8D 0 -0.00246 0.00069 -0.00025 -0.00011 0.00541 19 8D+1 0.00020 -0.00191 0.00038 0.00074 0.00408 20 8D-1 0.01175 0.00172 -0.00133 0.00127 -0.00069 21 8D+2 -0.00825 -0.00449 0.00261 -0.00145 -0.00467 22 8D-2 0.00237 -0.00680 0.00260 0.00022 -0.00074 23 2 Cu 1S -0.00001 0.00011 0.00007 0.00439 0.00248 24 2S 0.00115 -0.00079 -0.00127 0.02891 0.02677 25 3S 0.02554 -0.01522 -0.02172 -0.16903 0.41500 26 4PX 0.01790 -0.00358 -0.01624 -0.01180 -0.04714 27 4PY 0.01132 -0.00215 -0.01074 -0.02358 0.04184 28 4PZ 0.02600 -0.00559 -0.02376 0.01908 0.01425 29 5PX -0.11826 0.06632 0.09390 0.10915 0.33767 30 5PY -0.07499 0.04147 0.06445 0.19918 -0.32709 31 5PZ -0.16882 0.09730 0.13823 -0.16649 -0.09155 32 6PX -1.15588 -0.57461 0.88947 0.74422 3.04606 33 6PY -0.74190 -0.33110 0.59768 1.85147 -2.13207 34 6PZ -1.70264 -0.89456 1.29180 -1.33346 -1.14549 35 7D 0 0.00613 0.00962 -0.00280 0.00120 -0.00342 36 7D+1 0.02069 0.01679 0.01177 0.00558 0.01052 37 7D-1 -0.03748 -0.03132 -0.01675 0.03189 0.00722 38 7D+2 0.02912 0.02394 0.01596 0.02263 -0.00500 39 7D-2 -0.01905 -0.01906 -0.00613 -0.02101 -0.01120 40 8D 0 0.00338 0.00240 0.00019 0.00028 -0.00233 41 8D+1 0.00647 0.00489 0.00185 0.00276 0.00430 42 8D-1 -0.01255 -0.00912 -0.00302 0.00878 -0.00015 43 8D+2 0.00931 0.00701 0.00258 0.00535 -0.00534 44 8D-2 -0.00699 -0.00520 -0.00135 -0.00576 -0.00380 45 3 Cu 1S -0.00090 0.00147 0.00168 -0.00016 0.00020 46 2S -0.12835 0.03848 0.05559 -0.03474 0.03756 47 3S -2.04042 0.75064 0.62404 -0.45289 0.84917 48 4PX -0.02498 0.01154 0.03306 0.01051 0.02805 49 4PY 0.02289 0.00531 0.01816 0.01477 -0.00107 50 4PZ -0.01784 0.02929 0.00633 -0.00541 0.00642 51 5PX 0.03577 -0.03741 -0.17630 -0.06034 -0.12102 52 5PY -0.06735 -0.01156 -0.10304 -0.06321 -0.03094 53 5PZ -0.01978 -0.13081 -0.00685 0.01042 -0.02705 54 6PX -1.11864 -1.41369 0.49461 -0.76530 -0.10538 55 6PY -0.30646 -0.00427 -0.93630 -1.28288 1.08215 56 6PZ -0.40131 1.06075 -0.52065 0.41630 0.37734 57 7D 0 0.00662 0.03749 -0.02512 0.01304 -0.00474 58 7D+1 -0.00779 -0.02415 0.00106 0.01003 0.01465 59 7D-1 0.01765 -0.01261 -0.01487 -0.01218 0.01473 60 7D+2 -0.02219 -0.00875 -0.00996 -0.01218 -0.02317 61 7D-2 0.01033 0.02510 -0.00869 -0.02003 0.03066 62 8D 0 -0.00195 0.00741 -0.00253 0.00007 -0.00346 63 8D+1 -0.00987 -0.00182 0.00187 0.00166 0.00633 64 8D-1 0.00653 0.00052 -0.00063 -0.00068 0.00017 65 8D+2 -0.00520 -0.00037 0.00028 -0.00018 -0.00206 66 8D-2 0.00716 0.00415 -0.00201 -0.00066 0.00381 67 4 Cu 1S 0.00117 -0.00014 0.00358 0.00018 0.00002 68 2S -0.09080 -0.07525 0.03319 0.01395 -0.01190 69 3S -1.30704 -1.35361 -0.32518 0.61036 -0.56511 70 4PX -0.00565 0.03629 -0.01178 -0.00299 -0.00306 71 4PY 0.02552 -0.00182 -0.00997 0.00286 0.00293 72 4PZ -0.01069 -0.01513 -0.00646 -0.00006 0.01987 73 5PX 0.08039 -0.11191 0.12488 -0.02790 0.09419 74 5PY -0.20098 0.05556 0.11876 -0.02368 -0.05713 75 5PZ 0.10160 0.20086 0.10729 -0.07621 -0.09423 76 6PX 0.86305 -1.22331 0.79049 0.06763 -0.19873 77 6PY 0.09964 -0.12707 -0.25721 0.59258 -0.11327 78 6PZ 0.78931 0.75043 1.35031 -1.14375 0.70734 79 7D 0 -0.00558 -0.01156 -0.02821 0.01198 -0.01954 80 7D+1 -0.03052 0.00931 -0.02100 0.00190 0.00620 81 7D-1 -0.00774 0.00608 0.02285 -0.02717 0.02043 82 7D+2 -0.00051 0.00856 -0.01348 -0.01424 -0.00670 83 7D-2 0.00711 0.00624 0.01861 -0.00835 0.00574 84 8D 0 -0.00121 -0.00357 -0.00407 -0.00051 -0.00283 85 8D+1 -0.00727 -0.00407 -0.00557 0.00166 -0.00029 86 8D-1 -0.00311 0.00029 0.00349 -0.00267 0.00189 87 8D+2 0.00599 0.00725 -0.00166 -0.00618 -0.00049 88 8D-2 0.00146 -0.00115 -0.00049 0.00215 -0.00163 89 5 Cu 1S -0.00001 0.00004 0.00001 0.00066 0.00132 90 2S -0.00051 -0.00100 0.00143 -0.03907 -0.09180 91 3S -0.00618 -0.00245 0.04167 -0.91250 -2.11360 92 4PX 0.00751 0.01699 0.00742 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-0.03161 0.01344 -0.01268 113 3S 1.31197 1.35274 0.33240 0.57840 -0.56910 114 4PX 0.00262 -0.02974 -0.00276 -0.00195 -0.01860 115 4PY -0.02778 0.00580 0.00040 0.00245 -0.00672 116 4PZ 0.00616 0.02578 -0.01628 0.00109 -0.00345 117 5PX -0.02010 0.24149 0.07151 0.05444 0.13661 118 5PY 0.23769 0.02407 0.00927 0.03568 -0.03158 119 5PZ -0.01391 -0.01886 0.18704 0.04330 -0.02721 120 6PX 0.30328 1.12998 0.69212 0.76791 -0.60719 121 6PY 0.62372 0.06923 1.18249 1.00249 -0.36899 122 6PZ 0.94270 -0.92859 0.82341 -0.07864 0.07174 123 7D 0 0.00358 -0.01626 -0.01892 -0.02089 0.01590 124 7D+1 0.02350 -0.00185 -0.00020 -0.00218 0.01205 125 7D-1 0.02112 -0.00657 0.03129 -0.00481 -0.00598 126 7D+2 -0.00905 0.00170 -0.01655 -0.01942 0.00192 127 7D-2 -0.00150 0.00780 0.02793 0.01651 -0.02069 128 8D 0 -0.00082 -0.00218 0.00006 -0.00063 0.00018 129 8D+1 0.00937 0.00717 0.00175 0.00285 0.00004 130 8D-1 0.00082 -0.00294 0.00421 -0.00460 -0.00027 131 8D+2 -0.00309 -0.00306 -0.00369 -0.00413 -0.00009 132 8D-2 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0.00083 2 2S -0.05606 -0.05044 -0.02147 0.02248 -0.00007 3 3S -1.59948 -0.78194 -1.07524 0.20305 -0.08295 4 4PX 0.00746 -0.00591 -0.01067 -0.06453 0.02581 5 4PY -0.00887 -0.00072 0.00929 0.02193 -0.00759 6 4PZ -0.00962 0.00451 0.01569 0.01133 0.01431 7 5PX -0.04704 0.04431 0.09668 0.51593 -0.18576 8 5PY 0.07072 0.06040 -0.03556 -0.15258 0.07619 9 5PZ 0.07902 -0.02893 -0.08847 -0.07965 -0.12105 10 6PX 1.76343 1.73422 -3.11374 1.11418 -1.01966 11 6PY -1.09318 -0.81425 1.12437 -0.15698 1.66355 12 6PZ -1.22990 1.06627 -1.25835 -0.11829 -1.79760 13 7D 0 0.01914 0.00205 -0.00401 -0.00318 -0.00136 14 7D+1 0.00907 -0.00851 -0.00070 0.00916 -0.00810 15 7D-1 0.01010 0.01246 0.01505 -0.00361 -0.00748 16 7D+2 -0.03257 -0.01314 -0.00029 0.01155 -0.02280 17 7D-2 0.00333 0.02253 0.01775 0.00223 0.01081 18 8D 0 0.00222 0.00342 -0.00185 -0.00245 -0.00193 19 8D+1 0.00041 -0.00073 0.00017 0.00268 -0.00515 20 8D-1 0.00119 0.00241 -0.00068 -0.00071 -0.00152 21 8D+2 -0.00148 -0.00118 -0.00082 0.00527 -0.00569 22 8D-2 0.00069 0.00590 -0.00098 0.00380 -0.00026 23 2 Cu 1S -0.00005 0.00220 0.00003 0.00003 0.00023 24 2S -0.00193 0.02511 -0.00046 0.00007 -0.00823 25 3S -0.03654 0.48592 -0.01662 -0.00211 -0.53585 26 4PX 0.01114 -0.01249 -0.00789 -0.01135 0.01781 27 4PY 0.00725 -0.01153 -0.00431 -0.00597 0.00555 28 4PZ 0.01496 0.01431 -0.01162 -0.01633 -0.01326 29 5PX -0.06709 0.09699 0.07009 0.10309 -0.12298 30 5PY -0.04263 0.06800 0.04056 0.05406 0.03289 31 5PZ -0.08870 -0.10012 0.10298 0.14789 0.05990 32 6PX -0.42182 -0.83873 -0.55329 -1.30559 7.29332 33 6PY -0.32637 0.66491 -0.38007 -0.73330 -4.70196 34 6PZ -0.78426 0.12976 -0.94770 -1.83484 -2.65851 35 7D 0 0.01832 0.01028 0.00487 -0.01182 0.00069 36 7D+1 -0.00731 -0.02819 0.00947 0.01257 0.01310 37 7D-1 0.00489 -0.00621 -0.01679 -0.01495 -0.02192 38 7D+2 -0.01127 0.02266 0.01271 0.01651 -0.02856 39 7D-2 -0.00762 0.02164 -0.00956 -0.00045 0.01452 40 8D 0 0.00497 0.00082 0.00248 0.00018 0.00339 41 8D+1 -0.00268 -0.00633 0.00229 0.00255 0.00405 42 8D-1 0.00235 -0.00306 -0.00475 -0.00443 -0.00111 43 8D+2 -0.00376 0.00231 0.00317 0.00338 -0.00141 44 8D-2 -0.00144 0.00366 -0.00308 -0.00192 0.00602 45 3 Cu 1S 0.00053 -0.00303 -0.00094 -0.00217 0.00087 46 2S 0.06025 -0.04645 0.02178 -0.02191 -0.00018 47 3S 1.66911 -0.66863 1.08748 -0.19907 -0.07809 48 4PX -0.01347 -0.00699 0.02147 0.04508 0.00082 49 4PY 0.00481 -0.00129 -0.00294 -0.03288 -0.02360 50 4PZ -0.00083 0.00410 -0.00073 -0.04005 -0.02028 51 5PX 0.10724 0.03031 -0.12900 -0.34137 0.00436 52 5PY -0.03443 0.04954 0.01459 0.24927 0.19522 53 5PZ 0.01991 -0.05898 0.04536 0.33440 0.14008 54 6PX -2.15340 -0.03643 0.68944 -0.64142 0.62245 55 6PY 0.84764 -1.79979 -2.59833 0.42921 2.66961 56 6PZ 0.70152 -1.17882 -2.21035 0.79132 0.29329 57 7D 0 0.01204 0.01120 -0.01778 -0.00947 -0.00365 58 7D+1 -0.03518 0.00821 -0.00716 0.00387 0.00377 59 7D-1 0.01621 -0.02136 0.00838 -0.01113 -0.02613 60 7D+2 -0.00139 0.01234 -0.01184 0.00516 -0.00679 61 7D-2 -0.00771 0.00280 0.00193 -0.00179 0.00406 62 8D 0 0.00050 0.00271 0.00018 -0.00648 -0.00312 63 8D+1 -0.00269 0.00275 0.00048 0.00231 -0.00133 64 8D-1 0.00093 -0.00301 0.00036 -0.00286 -0.00727 65 8D+2 -0.00134 0.00363 0.00154 0.00101 -0.00099 66 8D-2 -0.00144 0.00367 0.00148 -0.00095 -0.00203 67 4 Cu 1S -0.00115 -0.00059 -0.00102 0.00187 0.00118 68 2S -0.01397 0.07999 -0.04352 0.01044 -0.00587 69 3S -0.49249 0.33673 -1.23167 -0.11408 0.67039 70 4PX -0.01640 -0.04487 0.01948 0.02009 -0.01883 71 4PY 0.01075 0.00564 -0.00691 -0.02103 0.00961 72 4PZ 0.00333 -0.01589 -0.00890 -0.01806 0.00465 73 5PX 0.10738 0.35414 -0.09850 -0.11879 0.06465 74 5PY -0.03845 0.10472 0.07738 0.17103 -0.12744 75 5PZ -0.01909 0.13820 0.10134 0.15731 -0.10072 76 6PX 3.14153 -2.08791 1.70710 0.50225 -1.83487 77 6PY -0.80179 -0.76125 6.53740 -2.55082 3.00162 78 6PZ -2.21671 -1.15317 2.99590 -1.96169 2.84083 79 7D 0 0.00672 -0.03255 -0.00071 0.00781 -0.01869 80 7D+1 -0.01428 0.03767 -0.01760 -0.02022 0.00566 81 7D-1 -0.00709 0.00774 -0.00313 0.00155 0.00788 82 7D+2 -0.02565 -0.00246 0.01810 0.04611 0.00666 83 7D-2 0.00080 -0.00270 -0.03775 -0.02794 -0.01850 84 8D 0 -0.00066 -0.00403 0.00259 -0.00157 -0.00522 85 8D+1 -0.00081 0.00609 -0.00295 -0.00776 0.00105 86 8D-1 -0.00041 -0.00405 0.00184 -0.00120 0.00267 87 8D+2 -0.00606 -0.00266 0.01047 0.01266 0.00321 88 8D-2 -0.00038 -0.00480 -0.00900 -0.01129 0.00378 89 5 Cu 1S -0.00004 0.00308 0.00002 0.00006 0.00106 90 2S 0.00099 -0.00570 0.00113 0.00058 -0.00825 91 3S 0.01984 -0.08201 0.03387 0.00389 -0.84793 92 4PX -0.00293 0.03026 0.02072 0.03998 0.01379 93 4PY -0.00151 0.01440 0.01254 0.02366 0.00629 94 4PZ -0.00216 -0.02717 0.02993 0.05889 -0.01071 95 5PX 0.01939 -0.19565 -0.13915 -0.30081 -0.06701 96 5PY 0.01216 -0.11342 -0.08313 -0.17965 -0.03063 97 5PZ 0.01653 0.18439 -0.19869 -0.44431 0.04677 98 6PX -1.91271 1.11214 0.19601 0.53178 -0.84149 99 6PY -1.17127 -0.15438 0.05338 0.35023 -4.20683 100 6PZ -2.67459 -0.80266 0.33664 0.77398 2.26934 101 7D 0 -0.02655 0.00119 0.03192 0.00610 -0.00658 102 7D+1 0.00952 0.00531 0.00104 -0.00222 -0.01281 103 7D-1 -0.00247 0.00219 -0.01637 0.00115 -0.01041 104 7D+2 0.01200 -0.00049 0.00194 -0.00327 -0.00511 105 7D-2 0.01143 0.00160 -0.02102 -0.00183 -0.00382 106 8D 0 -0.00388 -0.00032 0.00752 0.00673 -0.00344 107 8D+1 0.00130 -0.00218 -0.00144 -0.00218 0.00263 108 8D-1 -0.00017 0.00022 -0.00110 0.00032 -0.00039 109 8D+2 0.00150 0.00171 -0.00194 -0.00280 -0.00538 110 8D-2 0.00169 -0.00045 -0.00389 -0.00268 -0.00547 111 6 Cu 1S 0.00122 -0.00031 0.00102 -0.00197 0.00106 112 2S 0.00918 0.08025 0.04170 -0.01213 -0.00721 113 3S 0.48022 0.38822 1.21150 0.10315 0.64203 114 4PX 0.01386 -0.00755 -0.01849 -0.03041 -0.01723 115 4PY -0.01507 0.02895 0.00688 0.01339 0.01225 116 4PZ -0.01027 0.03698 0.00964 0.00230 0.01016 117 5PX -0.07489 -0.00095 0.15771 0.24100 0.17226 118 5PY 0.07164 -0.11943 -0.03964 -0.09228 -0.07593 119 5PZ 0.09049 -0.36848 -0.01082 0.02233 0.02780 120 6PX -3.55152 0.13034 3.96205 -2.69104 -4.42787 121 6PY 0.57480 0.73006 -2.94925 1.14754 1.72376 122 6PZ 1.65190 2.54978 5.40554 -1.33016 -0.77814 123 7D 0 0.01555 0.02495 0.02758 0.01312 0.00023 124 7D+1 -0.00530 0.01794 0.02425 0.03403 -0.00291 125 7D-1 0.02392 0.01510 -0.02058 -0.03464 0.01506 126 7D+2 0.00302 -0.02676 -0.00752 -0.02305 -0.00473 127 7D-2 -0.00316 -0.02661 0.01498 0.00413 -0.02536 128 8D 0 0.00258 -0.00134 0.00474 0.00562 0.00722 129 8D+1 -0.00242 0.00151 0.00623 0.01290 -0.00090 130 8D-1 0.00439 0.00242 -0.01059 -0.00915 0.00083 131 8D+2 0.00231 -0.00860 -0.00559 -0.00456 0.00111 132 8D-2 0.00146 -0.00302 0.00191 0.00484 -0.00303 133 7 Cu 1S 0.00004 -0.00178 -0.00003 0.00002 -0.00332 134 2S -0.00132 -0.00098 -0.00022 0.00024 0.00054 135 3S -0.03946 0.33164 -0.00971 0.00567 0.22665 136 4PX -0.00436 0.03616 0.00278 0.02283 -0.01020 137 4PY 0.00019 -0.04246 0.00180 0.01278 -0.06300 138 4PZ -0.00329 -0.00695 0.00439 0.03294 0.03283 139 5PX 0.02679 -0.19205 0.00904 -0.14190 0.06477 140 5PY -0.00171 0.28702 0.00621 -0.07763 0.56002 141 5PZ 0.02291 0.01127 0.01189 -0.20460 -0.27441 142 6PX 3.78597 0.15434 -2.05227 2.53308 0.60979 143 6PY 2.37271 2.46550 -1.26973 1.53397 0.14235 144 6PZ 5.54966 -0.80603 -3.07850 3.73550 -0.57522 145 7D 0 -0.03961 0.00644 0.01085 -0.01110 -0.01026 146 7D+1 0.02645 0.01086 -0.00628 -0.01723 -0.00708 147 7D-1 -0.02495 0.01606 0.00403 0.03318 -0.00124 148 7D+2 0.03535 0.01363 -0.00765 -0.02454 -0.00444 149 7D-2 0.00850 0.00063 -0.00294 0.01930 -0.01411 150 8D 0 -0.00639 -0.00116 -0.00088 -0.00146 -0.00201 151 8D+1 0.00434 0.00118 -0.00111 -0.00526 -0.00141 152 8D-1 -0.00422 0.00401 0.00210 0.00919 -0.00174 153 8D+2 0.00578 0.00220 -0.00145 -0.00730 -0.00225 154 8D-2 0.00139 -0.00414 0.00143 0.00462 -0.00130 155 8 C 1S -0.00047 0.01523 -0.00038 -0.00062 -0.00772 156 2S 0.00121 -0.03894 0.00100 0.00131 0.02166 157 3S 0.00513 -0.17312 0.00196 0.00633 0.12163 158 4PX -0.00560 -0.12009 0.06531 0.02300 -0.05348 159 4PY -0.00556 -0.01044 0.03695 0.01387 0.06206 160 4PZ -0.01612 0.08641 0.09113 0.03129 0.00678 161 5PX 0.00714 -0.06520 0.12179 0.03999 -0.05753 162 5PY -0.00068 0.13987 0.06996 0.02388 -0.15618 163 5PZ 0.00583 -0.01169 0.17099 0.05549 0.09890 164 9 O 1S -0.00032 0.01529 0.00010 0.00006 -0.01300 165 2S 0.00103 -0.04622 -0.00035 -0.00024 0.04158 166 3S 0.00110 -0.05268 0.00013 -0.00012 0.01886 167 4PX 0.01673 0.07989 0.01452 -0.02385 0.08288 168 4PY 0.01195 -0.02189 0.00917 -0.01386 -0.06809 169 4PZ 0.02790 -0.04365 0.02173 -0.03262 -0.02785 170 5PX 0.01185 0.07557 -0.00515 -0.02405 0.05644 171 5PY 0.00780 0.02546 -0.00203 -0.01433 -0.08868 172 5PZ 0.02162 -0.06020 -0.00642 -0.03307 -0.00165 106 107 108 109 110 V V V V V EIGENVALUES -- 0.10682 0.11114 0.13022 0.14531 0.15210 1 1 Cu 1S 0.00071 -0.00416 0.00361 -0.00028 -0.00490 2 2S 0.00165 -0.03596 0.02744 0.02004 -0.03273 3 3S -0.22513 -0.09199 -0.04609 0.14809 -0.13863 4 4PX 0.01450 -0.03478 -0.07620 -0.02603 -0.00164 5 4PY 0.02553 -0.03736 0.02440 0.04463 -0.06814 6 4PZ -0.02787 0.02038 0.04277 -0.04730 0.05229 7 5PX -0.11060 0.28572 0.76740 0.32620 0.02284 8 5PY -0.20938 0.28335 -0.19874 -0.44365 0.72404 9 5PZ 0.25812 -0.19663 -0.40939 0.55650 -0.57735 10 6PX -2.61462 -0.69637 -1.50411 -0.23833 0.36379 11 6PY -1.17675 0.10914 0.33939 0.58186 -1.28704 12 6PZ 2.80198 -0.40027 0.64594 -1.30689 1.03982 13 7D 0 0.00886 -0.00046 0.02106 -0.02037 0.04083 14 7D+1 0.00283 0.02136 -0.01208 0.00614 -0.00730 15 7D-1 0.00725 0.00220 -0.00196 -0.03144 -0.00539 16 7D+2 -0.00778 0.00857 -0.03469 -0.01817 0.03300 17 7D-2 -0.00933 -0.02898 0.00985 -0.02057 -0.01108 18 8D 0 0.00569 -0.00275 0.00330 -0.00614 0.00466 19 8D+1 -0.00232 0.00427 -0.00191 -0.00244 -0.00058 20 8D-1 0.00232 -0.00006 0.00033 -0.00453 -0.00145 21 8D+2 -0.00144 0.00089 -0.00324 -0.00253 0.00437 22 8D-2 -0.00357 -0.00476 0.00037 -0.00440 -0.00096 23 2 Cu 1S 0.00004 -0.00260 -0.00530 -0.00026 -0.00873 24 2S 0.00051 -0.00879 -0.06885 -0.00390 -0.09036 25 3S 0.01345 0.23377 -1.20459 -0.08202 -1.63611 26 4PX 0.01452 0.01218 0.02287 -0.00968 0.00558 27 4PY 0.00918 -0.03726 0.02525 -0.00403 0.04422 28 4PZ 0.02287 0.00689 -0.02494 -0.01721 -0.02099 29 5PX -0.11726 -0.07179 -0.16131 0.16632 -0.07383 30 5PY -0.07599 0.29646 -0.22720 0.08133 -0.44188 31 5PZ -0.18236 -0.07215 0.19165 0.26843 0.21440 32 6PX 5.17526 2.99348 0.90301 -0.49256 0.40266 33 6PY 3.46344 -2.98775 0.87249 -0.26322 1.92959 34 6PZ 8.04862 -0.80809 -0.87050 -0.88121 -1.04325 35 7D 0 0.01875 -0.01548 -0.03348 0.00601 0.00501 36 7D+1 -0.00111 -0.03534 -0.07080 -0.03741 0.00957 37 7D-1 -0.00769 0.03146 -0.05543 0.05176 -0.03448 38 7D+2 0.00113 0.04246 -0.01592 -0.04912 -0.02731 39 7D-2 -0.01229 -0.04413 -0.01152 0.02030 0.03213 40 8D 0 0.00006 -0.00391 -0.00640 0.00343 0.00051 41 8D+1 0.00087 -0.01069 -0.01846 -0.00909 0.00150 42 8D-1 -0.00165 0.00930 -0.01171 0.01139 -0.01177 43 8D+2 0.00142 0.01325 -0.00008 -0.01165 -0.00941 44 8D-2 -0.00088 -0.01203 -0.00108 0.00361 0.00914 45 3 Cu 1S -0.00088 -0.00422 0.00372 0.00046 -0.00534 46 2S -0.00166 -0.03636 0.02952 -0.01849 -0.03385 47 3S 0.24426 -0.11018 -0.01961 -0.13966 -0.13934 48 4PX -0.02044 -0.01806 -0.07741 -0.01834 -0.01917 49 4PY -0.02790 -0.02837 0.02884 -0.07141 -0.07680 50 4PZ 0.01968 0.04292 0.04151 -0.00480 0.02650 51 5PX 0.18920 0.17803 0.74316 0.22673 0.22144 52 5PY 0.24582 0.23165 -0.26522 0.77750 0.82109 53 5PZ -0.14584 -0.33392 -0.44768 0.11939 -0.28458 54 6PX 3.03929 -0.01308 -1.23549 -0.87405 -0.20935 55 6PY 1.25105 0.54697 0.54173 -1.25338 -1.61582 56 6PZ -2.20694 0.62627 0.89904 -0.09617 0.13957 57 7D 0 0.01201 -0.01046 -0.01905 0.01449 -0.01810 58 7D+1 -0.01197 0.00716 0.01715 0.00999 -0.01383 59 7D-1 -0.00153 0.02989 -0.03077 0.00697 0.03305 60 7D+2 -0.00297 -0.01122 0.00231 0.04109 0.02042 61 7D-2 0.00197 -0.01191 0.01535 0.01368 0.02933 62 8D 0 0.00612 -0.00070 -0.00292 0.00291 -0.00183 63 8D+1 -0.00205 0.00083 0.00168 0.00464 -0.00252 64 8D-1 -0.00044 0.00453 -0.00281 0.00249 0.00423 65 8D+2 -0.00391 -0.00365 0.00124 0.00555 0.00192 66 8D-2 -0.00104 -0.00366 0.00153 0.00513 0.00366 67 4 Cu 1S 0.00032 0.00075 -0.00340 -0.00058 0.00638 68 2S -0.00628 0.01170 -0.06588 -0.09657 0.09382 69 3S -0.23912 -0.03864 -0.45215 -2.46071 1.10764 70 4PX 0.01965 0.01553 -0.02187 0.02960 0.00396 71 4PY -0.00523 0.02121 -0.02819 -0.01766 0.01749 72 4PZ -0.02320 0.02325 0.01023 0.04146 -0.01952 73 5PX -0.17766 -0.12921 0.22698 -0.22005 0.01982 74 5PY -0.00225 -0.22106 0.24491 0.19989 -0.15386 75 5PZ 0.18919 -0.15518 -0.14612 -0.30410 0.21814 76 6PX 1.73958 -0.77228 0.56941 1.42510 -0.74726 77 6PY -3.20927 0.69533 0.01992 0.32271 0.28611 78 6PZ -1.90499 1.56724 0.19642 1.47174 -1.13011 79 7D 0 0.00410 -0.00880 0.04782 0.04211 -0.02607 80 7D+1 -0.02125 0.00112 -0.01441 0.05325 -0.02931 81 7D-1 -0.01939 -0.01586 0.00233 -0.00544 0.07020 82 7D+2 0.00851 -0.05259 0.05570 0.05001 -0.04342 83 7D-2 0.01491 0.03298 -0.07177 -0.03758 0.02534 84 8D 0 -0.00172 -0.00320 0.01107 0.00929 -0.00851 85 8D+1 -0.00338 0.00040 -0.00290 0.01093 -0.00853 86 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-0.01937 -0.01873 106 8D 0 0.00747 -0.00134 -0.00156 0.00545 -0.00092 107 8D+1 -0.00341 0.00459 0.00203 -0.00055 0.00314 108 8D-1 0.00206 0.00270 -0.00360 -0.00147 -0.00033 109 8D+2 -0.00419 -0.00229 -0.00568 -0.00122 -0.00272 110 8D-2 -0.00240 -0.00404 0.00004 -0.00296 -0.00036 111 6 Cu 1S -0.00035 0.00050 -0.00349 0.00057 0.00650 112 2S 0.00731 0.01240 -0.07322 0.09713 0.09185 113 3S 0.19741 -0.04947 -0.57357 2.48053 1.02252 114 4PX -0.02856 -0.02028 -0.00949 0.01542 0.01255 115 4PY -0.00092 -0.00149 -0.02187 0.04468 0.01947 116 4PZ 0.00823 -0.02907 0.02964 0.02444 -0.01262 117 5PX 0.22185 0.15148 0.14478 -0.08274 -0.13223 118 5PY 0.03521 -0.04008 0.20421 -0.38859 -0.21324 119 5PZ -0.11008 0.24959 -0.27115 -0.14640 0.06434 120 6PX -3.19482 -1.92876 0.02651 0.74697 0.53242 121 6PY 2.05771 0.03539 -0.33355 1.03979 0.99682 122 6PZ -0.50934 -0.13449 -0.56845 1.63533 0.58974 123 7D 0 -0.00168 0.00637 -0.05780 0.01240 0.01969 124 7D+1 0.02578 0.02342 -0.02731 -0.01136 0.03872 125 7D-1 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11 6PY 0.27575 -0.46226 -0.05019 -0.48950 0.71033 12 6PZ -0.52102 -0.19016 -0.98389 0.62251 0.03960 13 7D 0 -0.01243 -0.02171 -0.09974 0.07392 -0.01812 14 7D+1 0.00727 0.02652 0.05371 0.07418 -0.03919 15 7D-1 -0.02754 -0.00133 -0.01113 0.03244 -0.03176 16 7D+2 -0.03630 0.00830 0.05202 0.04226 0.01675 17 7D-2 0.05460 0.02249 0.06073 0.04016 0.01091 18 8D 0 -0.00419 -0.00578 -0.03014 0.00515 -0.01469 19 8D+1 0.00328 0.00462 0.01599 0.00700 0.00321 20 8D-1 0.00171 -0.00069 -0.00488 0.00182 -0.01693 21 8D+2 -0.00487 0.00932 0.01164 0.00804 -0.00390 22 8D-2 0.00450 0.00384 0.01987 0.01700 0.00388 23 2 Cu 1S 0.00040 -0.00552 -0.00126 -0.02377 -0.00804 24 2S 0.00248 -0.05194 -0.00366 -0.07185 0.07087 25 3S 0.03410 -1.70285 0.17350 3.55843 5.91080 26 4PX -0.00555 0.04526 -0.06032 -0.05107 0.04594 27 4PY -0.00273 -0.04517 -0.03652 0.04650 -0.02360 28 4PZ -0.00744 -0.01186 -0.08835 0.02310 -0.01802 29 5PX 0.04296 -0.91210 0.98970 0.76664 -0.92298 30 5PY 0.01611 1.00226 0.58327 -1.39185 -0.03595 31 5PZ 0.05588 0.20848 1.48776 -0.07362 0.58247 32 6PX -0.23992 1.92184 -1.84482 -1.60009 0.88046 33 6PY -0.12898 -0.83321 -1.12283 0.79744 -1.34430 34 6PZ -0.27315 -0.92963 -2.67877 0.97111 0.03211 35 7D 0 -0.03391 0.01270 0.06677 -0.05257 0.02423 36 7D+1 -0.00239 -0.03256 -0.02277 -0.06337 0.03104 37 7D-1 0.01965 -0.02004 -0.00185 -0.01832 0.07531 38 7D+2 -0.00438 0.01675 -0.02249 -0.00463 0.06108 39 7D-2 0.02372 0.03463 -0.03345 -0.05621 -0.01350 40 8D 0 -0.00075 0.00904 0.02391 -0.02460 -0.00375 41 8D+1 -0.00144 -0.00885 -0.00573 -0.02320 -0.00799 42 8D-1 0.00230 0.00289 -0.00603 -0.02158 -0.00660 43 8D+2 -0.00157 0.01574 -0.00550 -0.01832 -0.00115 44 8D-2 0.00119 0.01254 -0.01359 -0.01935 -0.00070 45 3 Cu 1S -0.00782 0.00164 0.00799 0.01587 -0.00457 46 2S -0.04581 0.03786 0.04567 0.09884 -0.09699 47 3S -0.54399 0.73711 -0.50361 0.88562 -2.90239 48 4PX -0.01176 0.00628 -0.04157 -0.01765 0.04942 49 4PY -0.01770 -0.01719 -0.00291 -0.03859 0.00269 50 4PZ 0.02823 -0.03904 0.02908 -0.04322 0.05107 51 5PX 0.16741 -0.16556 0.86825 0.15029 -1.11554 52 5PY 0.26081 0.28702 0.12088 0.76849 -0.06079 53 5PZ -0.39799 0.61377 -0.82027 0.81602 -0.86436 54 6PX -0.37222 0.75835 -1.61932 -0.00324 -0.15957 55 6PY -0.38045 -0.64194 0.07511 -0.84867 0.47293 56 6PZ 0.13329 -0.48069 1.21092 -0.43515 -0.59585 57 7D 0 -0.02988 0.04347 -0.11549 0.05086 0.00579 58 7D+1 -0.00841 0.00260 0.03349 0.06188 -0.05520 59 7D-1 0.04903 0.00647 -0.00808 0.06522 -0.01799 60 7D+2 0.02874 -0.01463 0.05352 0.01946 -0.00413 61 7D-2 -0.02659 -0.00118 0.03524 0.06114 0.00421 62 8D 0 -0.00476 0.01208 -0.03418 0.01772 0.00591 63 8D+1 -0.00395 -0.00398 0.00770 0.00222 -0.01041 64 8D-1 0.00429 0.00667 0.00006 0.00184 -0.00670 65 8D+2 0.00311 -0.00164 0.01715 0.00163 -0.02030 66 8D-2 0.00178 -0.00034 0.00881 0.01114 -0.00088 67 4 Cu 1S 0.01201 -0.00836 0.00266 0.02359 0.03854 68 2S 0.02569 -0.08294 0.02154 0.13071 0.28217 69 3S -2.06743 -0.37011 -0.22323 -0.71033 0.36085 70 4PX -0.08578 -0.07273 0.00631 0.01075 0.00282 71 4PY -0.00238 -0.01216 0.00148 -0.02489 0.03140 72 4PZ 0.04272 0.01655 -0.01903 -0.03287 0.01635 73 5PX 1.42063 1.12510 -0.21360 0.05335 0.46560 74 5PY 0.28793 0.46972 -0.19813 0.76802 0.36739 75 5PZ -0.45440 -0.39091 0.47389 0.55410 -0.06763 76 6PX -1.81072 -1.89160 0.39555 0.17108 -0.42522 77 6PY 0.33290 0.17870 -0.42374 -1.17374 -0.12212 78 6PZ 1.45594 0.68638 -0.73198 -0.55685 0.41957 79 7D 0 0.05804 0.07845 -0.05120 0.00465 -0.03004 80 7D+1 -0.04944 -0.00222 -0.00023 -0.00223 -0.08971 81 7D-1 0.00287 -0.01451 0.02415 -0.02073 -0.01838 82 7D+2 0.04416 -0.02044 0.01629 0.01245 -0.05160 83 7D-2 -0.02572 -0.02752 -0.00948 -0.03935 -0.01594 84 8D 0 0.02133 0.02463 -0.01282 0.01228 0.01940 85 8D+1 -0.01883 -0.00344 -0.00038 -0.00295 -0.01107 86 8D-1 -0.00156 -0.00939 0.00863 0.01012 0.00991 87 8D+2 0.01115 0.00530 0.00672 0.02810 0.01048 88 8D-2 -0.01945 -0.01204 -0.00081 -0.03453 -0.03342 89 5 Cu 1S 0.00033 -0.00931 -0.00024 0.00596 0.00299 90 2S 0.00282 -0.04611 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0.00663 -0.02590 -0.00192 0.04344 0.00860 111 6 Cu 1S -0.01270 -0.00802 0.00054 0.02194 0.03750 112 2S -0.03164 -0.08117 -0.00155 0.12044 0.28024 113 3S 2.02096 -0.41586 0.15511 -0.55115 0.62294 114 4PX 0.07258 -0.03729 -0.01656 0.04000 -0.02394 115 4PY -0.00776 0.00654 -0.00858 -0.00439 0.01348 116 4PZ -0.06356 0.06385 0.00349 0.01132 -0.02243 117 5PX -0.89907 0.59124 0.37830 -0.69893 0.12956 118 5PY 0.06109 0.17562 0.34718 0.22929 0.16997 119 5PZ 1.24647 -1.10048 -0.26432 -0.49283 -0.50456 120 6PX 2.12407 -1.33981 -0.91267 0.94879 -0.44174 121 6PY -0.19420 0.40267 0.06289 -0.63147 -0.10181 122 6PZ -1.07724 1.37773 0.07034 0.55137 0.28021 123 7D 0 0.04328 -0.06378 -0.03051 -0.02749 -0.04593 124 7D+1 0.03599 0.02330 0.01163 -0.02217 -0.04483 125 7D-1 -0.02421 0.00959 -0.00920 0.02426 -0.08162 126 7D+2 -0.05996 0.00913 -0.00189 -0.01255 0.00722 127 7D-2 -0.03184 0.04820 0.05102 -0.00722 -0.03648 128 8D 0 0.02556 -0.01990 -0.01116 -0.01723 -0.02921 129 8D+1 0.01255 -0.00362 0.00271 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-0.01971 -0.02425 -0.06791 -0.09042 -0.00988 16 7D+2 -0.07634 -0.02094 0.01492 0.04645 0.03984 17 7D-2 -0.07136 -0.01199 0.02116 0.00068 0.00170 18 8D 0 -0.02130 -0.02283 0.02439 0.00671 0.00197 19 8D+1 -0.01552 0.01191 -0.00863 -0.01127 0.01545 20 8D-1 -0.01291 0.00781 -0.00587 -0.01576 0.01714 21 8D+2 -0.02688 -0.00799 0.02034 0.02391 -0.00671 22 8D-2 -0.01717 0.01683 -0.00971 -0.00681 0.01453 23 2 Cu 1S -0.00036 0.01613 0.02821 -0.00082 0.00028 24 2S 0.00074 0.19520 0.15115 -0.00458 -0.00287 25 3S 0.15865 7.44517 1.88503 -0.06971 -0.13037 26 4PX -0.04081 0.04561 -0.03353 -0.01577 0.01649 27 4PY -0.02136 0.05311 0.03664 -0.01293 0.00883 28 4PZ -0.05577 -0.05309 0.00619 -0.02646 0.02558 29 5PX 0.78767 -0.89841 1.39653 0.42352 -0.95411 30 5PY 0.38426 -1.59232 -0.54283 0.35629 -0.56310 31 5PZ 1.05246 1.26749 -0.68298 0.76304 -1.48361 32 6PX -1.13200 0.54090 0.06838 0.95661 0.20328 33 6PY -0.63141 -1.82935 0.28300 0.57922 0.09790 34 6PZ -1.56750 0.35540 -0.07866 1.40100 0.20538 35 7D 0 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-1.58212 0.66060 -0.03884 -0.13809 0.16736 56 6PZ -0.31886 0.37108 -0.37703 0.09320 -0.42412 57 7D 0 0.05332 0.00763 -0.00756 0.01244 -0.01769 58 7D+1 -0.02238 0.01062 -0.03641 0.05363 0.02755 59 7D-1 0.02251 0.00360 -0.00676 -0.03693 -0.02429 60 7D+2 0.07812 -0.06070 -0.02428 0.04683 0.00096 61 7D-2 0.07444 -0.01735 0.05346 -0.07548 -0.00278 62 8D 0 0.02004 0.02505 -0.01426 0.00799 -0.01748 63 8D+1 0.00848 0.00872 -0.00941 0.02630 -0.02382 64 8D-1 0.02448 -0.01141 0.01617 -0.01590 0.00255 65 8D+2 0.01860 -0.00989 0.01338 -0.00468 -0.00366 66 8D-2 0.02247 -0.01197 0.01613 -0.01192 0.00057 67 4 Cu 1S -0.02245 -0.00064 -0.02097 0.01364 0.01602 68 2S -0.07983 0.00188 -0.11087 0.17276 0.20705 69 3S 2.89780 0.48357 3.06440 5.38472 6.39688 70 4PX -0.00428 -0.01967 -0.03272 0.02541 0.04492 71 4PY 0.07335 0.02107 -0.06015 -0.04391 -0.00729 72 4PZ 0.03154 0.02674 0.00824 0.05117 0.09009 73 5PX -0.38733 -0.00251 0.78890 -0.48093 -1.51989 74 5PY -2.20532 -1.55428 0.99131 1.75927 -0.96783 75 5PZ 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2S 0.00049 -0.00086 0.13539 -0.01500 -0.00598 135 3S 0.07781 -6.73833 4.81309 -0.27253 0.13975 136 4PX -0.03224 0.05448 -0.04678 -0.00273 0.02999 137 4PY -0.02154 0.00081 0.02606 -0.00632 0.01798 138 4PZ -0.04680 -0.03754 0.02126 -0.01204 0.04413 139 5PX 0.64257 -1.71539 1.27052 0.52316 -1.21537 140 5PY 0.42280 -0.20454 -0.05557 0.40899 -0.76145 141 5PZ 0.91104 1.23280 -0.80468 0.96497 -1.84093 142 6PX -1.16778 -0.76319 0.38761 -0.02556 -0.52951 143 6PY -0.79014 0.05551 0.09523 -0.01050 -0.33287 144 6PZ -1.70410 0.48824 -0.22504 -0.00015 -0.81905 145 7D 0 -0.06402 -0.02805 0.00483 -0.04377 0.06581 146 7D+1 0.01923 0.04529 0.01005 -0.00735 -0.05518 147 7D-1 -0.00112 -0.04672 0.00390 0.03388 0.05408 148 7D+2 0.02599 -0.09562 -0.00007 -0.01315 -0.07039 149 7D-2 0.03292 -0.01366 0.00629 0.03724 -0.00763 150 8D 0 -0.01145 -0.00552 0.01812 -0.03339 0.02781 151 8D+1 0.00260 0.01626 -0.01251 0.00573 -0.01194 152 8D-1 0.00121 0.00145 0.00699 0.00844 0.00443 153 8D+2 0.00339 -0.01668 0.02970 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124 125 V V V V V EIGENVALUES -- 0.30067 0.30852 0.42140 0.43056 0.53780 1 1 Cu 1S 0.00462 0.01114 -0.02757 -0.00895 -0.00748 2 2S 0.05187 -0.03847 -0.03258 -0.01592 0.00433 3 3S 1.20819 -3.07478 2.16123 0.83327 0.08030 4 4PX -0.00489 -0.01403 0.00601 -0.00742 -0.00282 5 4PY 0.01988 -0.02922 0.01891 0.00401 0.00175 6 4PZ 0.00685 -0.03115 0.00553 -0.00730 0.00164 7 5PX 0.47019 0.22384 -0.13290 0.10670 0.02261 8 5PY -0.86399 0.80918 -0.78013 -0.19846 -0.06709 9 5PZ -0.11380 0.96616 -0.11342 0.04897 -0.03021 10 6PX -0.01337 0.30329 -0.16419 -0.54868 -0.27459 11 6PY -0.08199 0.27292 -0.35601 -0.23783 0.22542 12 6PZ -0.06765 0.26819 0.21989 -0.56109 -0.21721 13 7D 0 0.00021 -0.03689 -0.02794 0.01871 0.02578 14 7D+1 -0.02444 -0.03368 0.00830 -0.00993 0.00505 15 7D-1 -0.01307 -0.02812 0.01048 -0.03590 0.01355 16 7D+2 -0.05677 0.04044 -0.04116 0.01238 0.00809 17 7D-2 -0.04478 -0.02066 0.01498 -0.00481 -0.00078 18 8D 0 -0.01012 -0.00009 0.00296 -0.02071 -0.03514 19 8D+1 -0.00138 0.00349 0.00022 0.00609 -0.00331 20 8D-1 0.00823 -0.01228 -0.00182 0.03857 -0.00850 21 8D+2 -0.02262 0.00645 0.01161 -0.02680 -0.01979 22 8D-2 -0.00555 0.00423 -0.01098 0.00625 0.00293 23 2 Cu 1S -0.01447 0.03147 -0.01671 0.00184 -0.05881 24 2S -0.01373 0.31916 -0.00838 0.00422 -0.14476 25 3S 2.33643 7.78556 1.87045 -0.06232 0.43658 26 4PX -0.02335 0.04992 0.00986 0.00422 -0.00089 27 4PY 0.02876 0.06547 0.01256 0.00287 -0.01125 28 4PZ 0.00291 -0.06140 -0.01176 0.00658 0.00537 29 5PX 1.27631 -1.73835 -0.18532 -0.01971 0.00794 30 5PY -1.83700 -1.42477 -0.70701 -0.00858 -0.00222 31 5PZ -0.08154 1.75503 0.42488 -0.06083 -0.00399 32 6PX -0.23979 -0.71115 -0.65868 -0.09544 0.54270 33 6PY -0.31828 -0.53104 0.28545 -0.04070 -0.46169 34 6PZ 0.37742 0.72729 0.35148 -0.15276 -0.16069 35 7D 0 -0.02551 0.02651 0.01010 -0.02311 -0.00286 36 7D+1 0.06728 0.01296 -0.03651 -0.00938 0.00810 37 7D-1 -0.04194 -0.03953 -0.03102 0.03018 0.04921 38 7D+2 -0.10931 -0.02169 0.00959 -0.01796 0.03437 39 7D-2 -0.01009 0.07229 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-0.04320 -0.01520 -0.01516 -0.03216 80 7D+1 -0.01737 0.04678 0.03610 0.04248 0.01967 81 7D-1 0.01393 0.06196 0.01504 0.04803 0.02505 82 7D+2 -0.00735 0.02926 -0.02108 -0.00830 -0.03685 83 7D-2 0.05416 0.00324 -0.03149 0.06755 0.09465 84 8D 0 0.01141 -0.01576 0.01341 0.04995 0.08295 85 8D+1 -0.01294 0.00009 -0.02344 -0.02338 -0.02852 86 8D-1 0.01414 0.01281 0.02740 -0.00439 -0.04827 87 8D+2 0.03017 -0.00335 -0.01852 0.07388 0.08433 88 8D-2 0.00325 -0.01174 0.00547 -0.10018 -0.17255 89 5 Cu 1S 0.00888 0.02162 0.02550 0.00046 -0.03329 90 2S -0.00935 0.18233 0.10621 0.00140 -0.11728 91 3S -1.27245 3.39039 -0.83900 -0.00023 0.90242 92 4PX -0.01138 0.05560 0.01079 -0.00359 -0.00663 93 4PY 0.00339 -0.00139 0.01344 -0.00233 -0.00316 94 4PZ 0.00778 -0.03666 -0.01348 -0.00535 0.00578 95 5PX 0.52899 -1.53027 0.02914 0.17275 -0.07035 96 5PY -0.62399 -0.28153 -0.21648 0.10437 0.00672 97 5PZ -0.14008 1.14310 0.08210 0.24499 0.04719 98 6PX 0.27514 -0.22694 -0.06205 -0.04270 -0.28191 99 6PY 0.17006 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0.26943 0.09027 -0.00085 0.08520 0.09120 45 3 Cu 1S -0.11412 0.07603 0.05840 0.09255 0.10525 46 2S -0.22665 0.09521 0.11636 0.17184 0.19525 47 3S 1.75507 -1.97558 -1.19312 -1.12322 -1.31006 48 4PX -0.00008 0.00761 -0.00228 -0.00587 0.00206 49 4PY 0.00141 -0.00011 0.00452 -0.00028 0.00514 50 4PZ -0.00369 0.00437 -0.00669 0.00241 0.00046 51 5PX 0.17766 -0.41896 -0.03945 -0.14400 -0.14623 52 5PY -0.10705 0.04193 0.04498 0.15943 -0.01847 53 5PZ 0.33399 -0.46689 -0.10022 -0.16387 -0.32948 54 6PX 0.33996 0.20004 -0.22846 -0.29321 -0.04220 55 6PY -0.34095 0.13751 0.28036 -0.21460 -0.29476 56 6PZ 0.18592 -0.02182 -0.08298 -0.12269 -0.45037 57 7D 0 0.01096 -0.06702 0.03895 -0.09842 0.06584 58 7D+1 -0.01947 -0.22532 0.00919 -0.03592 -0.00786 59 7D-1 0.01161 0.01813 -0.21235 0.08768 0.07330 60 7D+2 -0.10797 -0.07553 -0.04447 0.05837 -0.11249 61 7D-2 0.05325 -0.03358 0.02535 0.03167 0.03140 62 8D 0 0.01164 0.07412 -0.07814 0.13912 -0.11093 63 8D+1 0.04034 0.28797 -0.02718 0.03536 -0.01794 64 8D-1 -0.02057 -0.02700 0.31422 -0.11139 -0.10569 65 8D+2 0.14921 0.08422 0.06032 -0.07524 0.16862 66 8D-2 -0.09693 0.05003 -0.03405 -0.02279 -0.03452 67 4 Cu 1S 0.01396 -0.00152 0.13603 0.03855 0.00356 68 2S 0.01418 0.04908 0.24883 0.05627 0.06787 69 3S -1.39572 0.76743 -3.13155 0.05489 0.28823 70 4PX 0.00165 0.00990 -0.01043 -0.00888 0.00970 71 4PY 0.00308 -0.00035 0.01030 -0.01327 0.00864 72 4PZ -0.00680 0.01057 -0.00617 -0.00340 0.00536 73 5PX -0.20257 -0.35984 0.52215 0.00176 0.06968 74 5PY -0.07475 -0.29004 0.05936 0.20654 0.27927 75 5PZ 0.22929 -0.45885 0.39684 0.16439 -0.17424 76 6PX -0.25527 -0.27601 -0.02974 0.08028 -0.08096 77 6PY -0.21659 -0.41177 -0.68529 -0.19224 -0.23042 78 6PZ -0.07262 -0.21105 0.49683 -0.12975 0.03263 79 7D 0 0.14925 -0.03955 0.01566 0.04085 0.03786 80 7D+1 -0.10542 0.10371 0.07516 0.00795 0.13689 81 7D-1 0.15127 -0.02697 -0.04367 -0.11527 0.08515 82 7D+2 -0.08893 -0.04051 -0.07719 0.06426 0.12469 83 7D-2 0.04161 -0.12128 0.08678 0.13687 0.04827 84 8D 0 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7D+2 0.09381 0.10270 0.02454 0.06128 -0.06428 105 7D-2 -0.01397 -0.01063 0.07812 -0.13245 -0.06311 106 8D 0 0.01223 0.07251 0.16128 0.08305 0.01514 107 8D+1 0.23816 -0.07348 -0.06033 -0.02758 -0.05167 108 8D-1 0.04864 0.11953 0.02598 -0.17194 -0.00413 109 8D+2 -0.11311 -0.13507 -0.03222 -0.09494 0.07645 110 8D-2 -0.04359 0.02117 -0.11290 0.18509 0.05670 111 6 Cu 1S 0.00087 0.00501 -0.14314 -0.01398 0.02658 112 2S -0.00128 -0.03996 -0.24660 -0.03423 0.10533 113 3S -0.94661 -0.93538 3.16913 1.24822 -0.20263 114 4PX 0.00514 0.00532 0.00023 0.00361 -0.00368 115 4PY 0.00248 0.00943 -0.01376 -0.01121 0.00196 116 4PZ -0.00386 0.00934 -0.01037 0.01191 -0.01206 117 5PX -0.19209 -0.35610 0.23177 -0.11767 0.05942 118 5PY -0.03772 -0.13855 0.38889 0.22022 0.21352 119 5PZ 0.28258 -0.51583 0.49549 0.07438 -0.22821 120 6PX 0.06197 -0.18382 0.09703 0.25317 0.02616 121 6PY 0.01357 0.10498 0.75037 0.17394 -0.31872 122 6PZ 0.40043 -0.43567 -0.25963 -0.02596 0.25800 123 7D 0 -0.08429 0.06037 -0.04323 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-0.07975 0.49277 163 5PZ -0.00063 -0.10504 0.19302 0.12918 -0.26380 164 9 O 1S -0.00941 -0.00073 -0.00187 -0.00274 -0.03374 165 2S 0.02371 0.00135 0.00180 0.00077 0.07200 166 3S 0.12375 0.01098 0.02708 0.02594 0.34890 167 4PX -0.00494 -0.02435 0.17046 0.42147 -0.04582 168 4PY 0.03241 -0.02418 0.12917 -0.10613 -0.41985 169 4PZ 0.02218 -0.03809 0.41005 -0.13219 0.16260 170 5PX 0.01385 0.04722 -0.26942 -0.53001 0.09167 171 5PY 0.05602 0.04124 -0.19366 0.24309 0.76203 172 5PZ -0.07648 0.06715 -0.59526 0.09675 -0.31442 131 132 133 134 135 V V V V V EIGENVALUES -- 0.69940 0.71151 0.72059 0.75266 0.76179 1 1 Cu 1S 0.05162 0.07762 -0.05109 0.03133 0.01499 2 2S 0.07751 0.12492 -0.08997 0.03182 0.00072 3 3S -1.27745 -1.47406 1.80102 -1.54551 -1.38780 4 4PX -0.00642 -0.00427 0.00041 -0.00102 -0.00067 5 4PY -0.00733 -0.00395 0.00311 -0.01013 -0.00860 6 4PZ -0.01033 -0.00576 0.00843 -0.00914 -0.00085 7 5PX 0.02215 -0.06518 0.05610 0.13409 0.38480 8 5PY 0.21052 0.28205 -0.43199 0.40289 0.30328 9 5PZ 0.40498 0.30472 -0.25692 0.30984 0.13632 10 6PX -0.15180 -0.14084 0.01081 -0.08472 -0.02680 11 6PY 0.44082 0.38774 -0.28336 0.07234 0.11158 12 6PZ -0.02328 -0.11678 0.02022 0.14144 0.14655 13 7D 0 0.09538 -0.08447 0.05785 -0.13392 -0.04174 14 7D+1 -0.01306 0.01158 -0.04451 -0.20824 0.13407 15 7D-1 0.02169 -0.06718 -0.12666 0.07682 -0.06274 16 7D+2 -0.05713 0.03958 -0.07493 -0.07516 -0.04763 17 7D-2 -0.14382 0.08215 0.02061 0.01836 -0.13417 18 8D 0 -0.15653 0.11777 -0.09810 0.21700 0.07645 19 8D+1 0.01351 -0.00999 0.06340 0.33174 -0.25837 20 8D-1 -0.04731 0.08294 0.21957 -0.14667 0.08981 21 8D+2 0.08132 -0.02865 0.09235 0.11099 0.06423 22 8D-2 0.21502 -0.11294 -0.04719 -0.04888 0.19528 23 2 Cu 1S -0.16991 -0.04212 0.00271 0.00107 0.10154 24 2S -0.23196 -0.03643 0.00335 0.00087 0.16950 25 3S 5.44564 3.14153 -0.08035 -0.06347 -2.65999 26 4PX 0.00727 0.01382 0.00243 -0.00324 -0.00075 27 4PY -0.00010 -0.00027 0.00154 -0.00222 -0.00760 28 4PZ -0.00506 -0.00922 0.00419 -0.00438 0.00367 29 5PX -0.51704 -0.21241 -0.11629 0.13130 0.20054 30 5PY -0.42137 -0.35421 -0.06181 0.07924 0.35175 31 5PZ 0.52777 0.29814 -0.19346 0.16411 -0.27905 32 6PX 0.13637 0.24561 0.10962 0.45507 0.21710 33 6PY -0.86232 -0.46391 0.05860 0.26310 0.46540 34 6PZ 0.25595 0.02289 0.13643 0.62994 -0.32402 35 7D 0 0.03764 -0.07753 -0.12140 0.02123 -0.04704 36 7D+1 -0.02926 -0.06710 -0.06615 0.06688 -0.14313 37 7D-1 -0.01339 -0.20294 0.16646 -0.11415 -0.00533 38 7D+2 0.04157 -0.18141 -0.09477 0.08859 0.07655 39 7D-2 0.06915 0.02116 0.12686 -0.05933 -0.07206 40 8D 0 -0.06842 0.09645 0.17509 -0.02815 0.09416 41 8D+1 0.00156 0.09812 0.11303 -0.11674 0.26185 42 8D-1 0.02766 0.31175 -0.26846 0.19633 0.01559 43 8D+2 -0.03277 0.26426 0.16153 -0.15576 -0.12734 44 8D-2 -0.12473 -0.06802 -0.19488 0.09770 0.13891 45 3 Cu 1S 0.05028 0.07770 0.04871 -0.03407 0.01270 46 2S 0.07536 0.12601 0.08490 -0.03678 -0.00345 47 3S -1.23139 -1.45457 -1.74714 1.57911 -1.31525 48 4PX 0.00813 0.00408 0.00780 -0.01081 0.00305 49 4PY 0.00188 0.00120 0.00190 0.00280 -0.00632 50 4PZ 0.01150 0.00644 0.00382 -0.00828 0.00452 51 5PX -0.39361 -0.37150 -0.37575 0.34915 -0.03047 52 5PY -0.05340 0.08460 0.22906 -0.11284 0.02470 53 5PZ -0.20894 -0.14888 -0.22921 0.39229 -0.49167 54 6PX -0.20339 -0.10306 -0.06978 0.18186 -0.16898 55 6PY 0.40446 0.41738 0.24338 -0.00892 0.02548 56 6PZ -0.09025 -0.05358 -0.12481 0.00946 -0.05349 57 7D 0 -0.16485 0.09988 0.07451 0.00715 -0.07885 58 7D+1 0.05923 -0.07108 0.02786 0.08224 0.04679 59 7D-1 0.04019 -0.03291 0.08312 0.18644 0.08207 60 7D+2 0.02339 -0.06346 0.05695 -0.09471 -0.15584 61 7D-2 -0.01332 0.01343 -0.10357 0.14896 -0.06345 62 8D 0 0.24679 -0.12889 -0.10210 0.01210 0.08594 63 8D+1 -0.10167 0.08340 -0.06039 -0.12266 -0.09645 64 8D-1 -0.06964 0.06590 -0.11718 -0.29901 -0.15213 65 8D+2 -0.04810 0.08498 -0.09549 0.17149 0.26348 66 8D-2 0.01590 -0.01073 0.18753 -0.24102 0.09929 67 4 Cu 1S 0.00535 0.00693 0.05836 0.03163 -0.00184 68 2S 0.02961 0.09571 0.09831 0.11462 -0.03640 69 3S 1.00009 1.05035 -0.99373 0.32013 -0.23793 70 4PX -0.00285 0.01849 0.00990 0.00828 -0.00326 71 4PY -0.00915 0.01459 0.01772 0.00967 0.01974 72 4PZ 0.00446 0.00241 -0.00934 0.00789 -0.01492 73 5PX -0.12939 -0.20926 -0.15663 -0.09911 0.12308 74 5PY -0.04765 0.08743 -0.67054 0.52893 0.13500 75 5PZ 0.01929 -0.04482 0.22322 -0.12442 0.22959 76 6PX -0.00721 0.17344 -0.06996 0.24245 0.07039 77 6PY 0.26361 0.62145 -0.83109 -0.23341 0.34257 78 6PZ 0.30821 0.38469 -0.08554 -0.12738 0.06437 79 7D 0 0.11113 0.13866 -0.07426 -0.05240 -0.08121 80 7D+1 0.14797 0.09064 0.00834 0.11674 0.01161 81 7D-1 0.00528 -0.07899 0.14942 -0.06601 0.05524 82 7D+2 -0.11596 0.01963 0.05053 -0.11069 0.03223 83 7D-2 0.00770 -0.02523 -0.03516 -0.04071 0.01060 84 8D 0 -0.19914 -0.20320 0.09591 0.07596 0.14338 85 8D+1 -0.23688 -0.15126 -0.02038 -0.16766 -0.01076 86 8D-1 0.02725 0.12702 -0.22476 0.11010 -0.08623 87 8D+2 0.18516 -0.01140 -0.06345 0.15844 -0.06543 88 8D-2 0.00029 0.01432 0.07210 0.03952 -0.02576 89 5 Cu 1S 0.13822 0.05049 0.00030 -0.00022 -0.06940 90 2S 0.27495 0.07889 0.00063 -0.00123 -0.14003 91 3S -2.53122 -1.70012 -0.01191 -0.01216 1.80635 92 4PX 0.00021 -0.01315 -0.00073 -0.00217 0.00231 93 4PY -0.00121 0.00471 -0.00035 -0.00101 -0.00268 94 4PZ 0.00041 0.00701 -0.00102 -0.00308 -0.00011 95 5PX 0.38320 0.38727 0.09804 -0.03004 -0.35811 96 5PY -0.26938 -0.25717 0.06225 -0.02514 0.25134 97 5PZ -0.15205 -0.15570 0.13316 -0.05799 0.13855 98 6PX 0.55586 0.29801 0.04770 -0.16416 -0.38966 99 6PY -0.47763 -0.58670 0.03019 -0.10581 -0.07421 100 6PZ -0.18411 0.04803 0.07062 -0.23110 0.29310 101 7D 0 -0.09536 -0.04091 0.02202 -0.17621 0.00316 102 7D+1 -0.14556 -0.04583 0.04973 0.04486 0.04689 103 7D-1 -0.11638 0.10733 -0.09629 0.00695 -0.05784 104 7D+2 -0.06514 0.09255 0.07114 0.05551 -0.10064 105 7D-2 -0.06599 -0.13076 -0.04794 0.08572 0.04284 106 8D 0 0.16533 0.07355 -0.02762 0.26878 -0.02455 107 8D+1 0.24900 0.07887 -0.08404 -0.06294 -0.08826 108 8D-1 0.16713 -0.17357 0.15813 -0.01852 0.10187 109 8D+2 0.08643 -0.14709 -0.12019 -0.07817 0.16303 110 8D-2 0.13809 0.22304 0.07446 -0.13463 -0.10627 111 6 Cu 1S 0.00864 0.00284 -0.06088 -0.03104 -0.00569 112 2S 0.03736 0.08852 -0.10154 -0.11283 -0.04942 113 3S 0.95506 1.10759 1.07095 -0.31868 -0.27682 114 4PX -0.00191 0.00047 -0.00628 0.00567 0.00419 115 4PY -0.00799 0.00360 -0.01575 -0.00033 0.02376 116 4PZ 0.00571 -0.02327 0.01509 0.01297 -0.00316 117 5PX -0.05474 -0.07539 0.03827 0.14955 -0.18414 118 5PY -0.00512 0.16815 0.59743 -0.51338 -0.09581 119 5PZ 0.12920 0.15092 -0.41775 0.16327 -0.21399 120 6PX -0.35349 -0.44895 -0.33318 -0.30292 -0.13260 121 6PY 0.03887 0.24629 0.59974 0.21252 0.22763 122 6PZ -0.19175 -0.56120 -0.50296 0.04916 -0.27087 123 7D 0 -0.03880 -0.06309 -0.05467 0.02771 0.08184 124 7D+1 0.18670 0.04693 -0.02282 -0.07680 -0.00597 125 7D-1 0.01147 0.08768 -0.05413 0.01774 0.01123 126 7D+2 -0.06538 -0.04784 -0.07609 0.16239 0.00465 127 7D-2 0.08244 0.13390 0.13337 0.03052 -0.08147 128 8D 0 0.08734 0.07932 0.05923 -0.03053 -0.14421 129 8D+1 -0.28602 -0.08536 0.04976 0.10440 0.02559 130 8D-1 -0.02461 -0.11382 0.08703 -0.03540 -0.02020 131 8D+2 0.12288 0.08869 0.10923 -0.24121 -0.01095 132 8D-2 -0.15874 -0.21102 -0.19759 -0.02801 0.13408 133 7 Cu 1S 0.17013 0.00271 0.00112 -0.00124 -0.08833 134 2S 0.30969 -0.02728 0.00193 -0.00254 -0.10180 135 3S -2.28500 -0.82472 -0.03605 0.03787 3.89215 136 4PX 0.00426 0.01353 -0.00469 -0.00372 -0.01904 137 4PY -0.01576 -0.00600 -0.00291 -0.00210 -0.00226 138 4PZ 0.00349 -0.00646 -0.00692 -0.00486 0.01448 139 5PX -0.56233 -0.43913 -0.09909 0.17458 0.86410 140 5PY 0.30395 0.26242 -0.05189 0.09558 0.00550 141 5PZ 0.26149 0.19934 -0.14370 0.23510 -0.58173 142 6PX -0.44970 -0.14303 -0.10054 0.20489 0.65145 143 6PY -0.01287 -0.19861 -0.05511 0.11769 -0.24541 144 6PZ 0.33117 0.19452 -0.13919 0.27537 -0.33329 145 7D 0 -0.01457 0.02732 0.07120 0.11593 -0.08054 146 7D+1 -0.20920 0.06310 0.02858 0.02678 -0.10642 147 7D-1 -0.06685 0.09890 -0.08206 -0.10024 -0.09645 148 7D+2 0.08766 0.05788 0.04247 0.03607 -0.05844 149 7D-2 0.03271 -0.02684 -0.06805 -0.09658 -0.03930 150 8D 0 0.01442 -0.02440 -0.08730 -0.18556 0.13859 151 8D+1 0.33609 -0.05998 -0.05015 -0.04660 0.14071 152 8D-1 0.08220 -0.15216 0.12340 0.16597 0.17421 153 8D+2 -0.16848 -0.10213 -0.07139 -0.06241 0.14070 154 8D-2 -0.04968 0.06689 0.09427 0.15669 0.06891 155 8 C 1S -0.00319 0.05638 0.00040 0.00075 0.02234 156 2S 0.06794 -0.26568 0.00978 0.00188 0.23857 157 3S -0.30351 0.62856 -0.01653 0.00753 0.41184 158 4PX 0.00459 -0.04514 0.04631 0.00397 -0.00860 159 4PY 0.08010 -0.05890 0.02534 0.00046 0.18796 160 4PZ -0.03702 0.05713 0.06633 0.00302 -0.08105 161 5PX 0.00401 0.11028 -0.20676 0.24586 0.16767 162 5PY -0.19723 -0.27019 -0.12457 0.15828 -0.07408 163 5PZ 0.07648 0.04145 -0.28409 0.37339 -0.05650 164 9 O 1S 0.00178 0.01368 0.00036 0.00030 0.00268 165 2S -0.02158 0.01172 -0.00012 -0.00093 0.05927 166 3S 0.01593 -0.34230 -0.00463 -0.00032 -0.13670 167 4PX -0.18826 0.06587 0.26447 0.11178 0.13745 168 4PY 0.06115 0.38468 0.16586 0.08219 0.48119 169 4PZ 0.09748 -0.19821 0.39047 0.17376 -0.27204 170 5PX 0.25505 -0.12674 -0.32489 -0.21362 -0.23758 171 5PY 0.00006 -0.65532 -0.20904 -0.15417 -0.74736 172 5PZ -0.16489 0.34616 -0.48072 -0.32810 0.43786 136 137 138 139 140 V V V V V EIGENVALUES -- 0.78717 0.80863 0.81650 0.83613 0.85824 1 1 Cu 1S 0.01927 -0.03856 0.08304 -0.04894 -0.08311 2 2S 0.02087 -0.08769 0.13651 -0.06800 -0.15595 3 3S -0.84061 0.41286 -2.18089 1.39234 0.92667 4 4PX -0.00974 0.00413 -0.00552 0.00149 -0.00454 5 4PY -0.00364 0.00359 -0.01436 -0.00302 0.00934 6 4PZ -0.00462 -0.00013 -0.01271 0.01041 -0.00335 7 5PX 0.05525 -0.07576 0.11993 -0.09792 0.06258 8 5PY 0.24306 -0.05364 0.49388 -0.23549 -0.22840 9 5PZ 0.16112 0.01201 0.47112 -0.32757 -0.10095 10 6PX -0.11768 -0.00701 0.17145 -0.05041 -0.20833 11 6PY 0.05070 -0.17964 0.26628 -0.22729 -0.05643 12 6PZ 0.11748 -0.06246 0.21635 0.08954 -0.17038 13 7D 0 -0.03899 0.20874 0.02859 -0.17239 0.01897 14 7D+1 0.13424 -0.09550 0.09625 0.15278 -0.06953 15 7D-1 -0.08056 -0.18350 0.03601 -0.05323 0.05141 16 7D+2 -0.02953 -0.12417 -0.15288 -0.09174 0.15032 17 7D-2 0.17116 0.11516 0.05195 -0.12629 0.05005 18 8D 0 0.06037 -0.35726 -0.06560 0.28045 -0.03036 19 8D+1 -0.22051 0.16119 -0.17809 -0.27138 0.13809 20 8D-1 0.12601 0.32337 -0.07900 0.11456 -0.08719 21 8D+2 0.07113 0.21860 0.27297 0.13356 -0.26888 22 8D-2 -0.28097 -0.20909 -0.10469 0.23140 -0.08315 23 2 Cu 1S -0.00407 -0.06773 -0.04667 0.00055 0.00020 24 2S -0.00780 -0.12443 0.00849 -0.00078 -0.00782 25 3S 0.05254 0.42717 2.92920 -0.01909 -0.90184 26 4PX -0.00207 0.00636 0.00664 0.00765 -0.01938 27 4PY -0.00147 -0.01077 0.01592 0.00357 0.01072 28 4PZ -0.00308 -0.00005 -0.01141 0.01071 0.00849 29 5PX 0.02025 -0.38408 -0.74993 -0.34107 0.29422 30 5PY 0.01367 0.20645 -0.15153 -0.16161 -0.10452 31 5PZ 0.04465 0.17957 0.58382 -0.46337 -0.15417 32 6PX 0.38734 -0.47078 -0.28349 0.14305 0.31279 33 6PY 0.21315 0.08710 -0.04244 0.11053 -0.19537 34 6PZ 0.57426 0.26356 0.24385 0.23325 -0.05142 35 7D 0 -0.01670 0.00433 0.02388 -0.14676 0.03162 36 7D+1 0.08341 0.06996 -0.12306 0.05445 -0.04372 37 7D-1 -0.10610 0.09735 -0.05572 -0.01488 0.04128 38 7D+2 0.09729 0.02181 0.06915 0.06134 0.10540 39 7D-2 -0.03638 -0.06599 0.08045 0.06539 0.05436 40 8D 0 0.01616 0.00170 -0.01939 0.21761 -0.04806 41 8D+1 -0.13808 -0.13328 0.19567 -0.07899 0.08373 42 8D-1 0.17872 -0.15641 0.10003 0.01953 -0.07464 43 8D+2 -0.15907 -0.01302 -0.08710 -0.08446 -0.18609 44 8D-2 0.06571 0.11962 -0.10699 -0.09799 -0.08149 45 3 Cu 1S -0.02631 -0.04112 0.08045 0.05425 -0.08898 46 2S -0.03272 -0.09250 0.13336 0.07559 -0.16558 47 3S 1.02238 0.44819 -2.06437 -1.45620 1.05939 48 4PX -0.00129 0.00075 0.01263 0.00736 -0.00155 49 4PY -0.00229 0.00126 -0.00297 0.00757 0.01091 50 4PZ -0.01168 -0.00482 0.01373 0.00207 -0.00189 51 5PX 0.20864 -0.02217 -0.48686 -0.33092 0.19183 52 5PY -0.09590 -0.02352 0.09448 -0.00163 -0.16227 53 5PZ 0.25768 0.08668 -0.42916 -0.28562 0.12936 54 6PX 0.18782 0.11045 -0.18511 0.02063 0.11019 55 6PY -0.01563 -0.11305 0.03811 0.19711 0.11578 56 6PZ -0.01857 0.11737 -0.32897 -0.15185 0.21040 57 7D 0 -0.16194 -0.10933 0.00090 0.00179 0.06196 58 7D+1 -0.05943 -0.00621 0.16872 -0.04685 -0.08348 59 7D-1 0.03868 -0.16319 -0.06937 -0.03961 0.03463 60 7D+2 0.14227 -0.03011 -0.05565 0.21190 0.14070 61 7D-2 -0.08035 0.27056 0.01565 0.16977 0.03975 62 8D 0 0.26041 0.18200 -0.00936 -0.01472 -0.10317 63 8D+1 0.11682 0.01055 -0.31656 0.06382 0.16184 64 8D-1 -0.07594 0.28769 0.12129 0.09729 -0.05587 65 8D+2 -0.23458 0.05911 0.08564 -0.37277 -0.25331 66 8D-2 0.12903 -0.47372 -0.03865 -0.27350 -0.06731 67 4 Cu 1S 0.03478 0.02062 -0.01353 -0.01162 0.04180 68 2S 0.15490 0.06166 -0.05517 -0.06243 0.07053 69 3S 0.47168 -0.54928 -0.33285 -1.37907 -0.78915 70 4PX 0.01565 0.00837 0.00442 -0.01059 -0.00509 71 4PY 0.00419 0.00389 0.00183 -0.00730 -0.00109 72 4PZ 0.00055 -0.00221 -0.00214 -0.01000 -0.00154 73 5PX -0.20522 -0.27066 -0.14136 0.28259 -0.04051 74 5PY 0.28065 -0.05824 0.43548 0.24906 -0.29839 75 5PZ -0.25906 0.16838 0.48561 0.41576 0.00546 76 6PX 0.09412 -0.04145 -0.04215 -0.00120 0.15591 77 6PY -0.00373 0.03013 0.12977 -0.55609 0.06133 78 6PZ 0.08026 0.06451 0.34744 -0.02674 0.04005 79 7D 0 0.05929 -0.00910 0.01572 -0.06685 0.07374 80 7D+1 -0.00595 0.04102 -0.11717 0.03735 0.08684 81 7D-1 -0.00588 0.06076 -0.00950 0.13989 0.08701 82 7D+2 0.03134 0.09642 -0.06696 -0.15929 0.06654 83 7D-2 -0.07435 -0.08042 -0.04762 -0.08441 0.03680 84 8D 0 -0.07893 0.01063 -0.04280 0.09151 -0.11836 85 8D+1 0.02344 -0.05904 0.18697 -0.08968 -0.15156 86 8D-1 0.02304 -0.10744 0.02446 -0.26151 -0.17124 87 8D+2 -0.04090 -0.14890 0.13210 0.26287 -0.06377 88 8D-2 0.11401 0.14222 0.07097 0.14116 -0.02450 89 5 Cu 1S 0.00326 -0.09229 -0.03753 -0.00077 -0.08046 90 2S 0.00727 -0.16317 -0.05076 -0.00096 -0.19854 91 3S -0.07209 1.65489 1.24212 0.05570 0.11683 92 4PX 0.00197 0.00859 0.00641 -0.00076 -0.00400 93 4PY 0.00152 0.00444 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0.07226 0.08510 0.09999 0.07632 0.00081 59 7D-1 -0.03109 -0.11038 -0.00757 0.03182 0.09731 60 7D+2 0.06812 -0.04644 -0.12992 0.08210 0.01521 61 7D-2 0.01562 0.00671 0.12639 0.05794 0.13419 62 8D 0 -0.19472 0.16443 0.35843 0.04010 -0.12057 63 8D+1 -0.13893 -0.15159 -0.18983 -0.15425 -0.01017 64 8D-1 0.05146 0.19976 0.00895 -0.06166 -0.17779 65 8D+2 -0.13351 0.08936 0.24814 -0.14922 -0.03021 66 8D-2 -0.04081 -0.01598 -0.24258 -0.10334 -0.25158 67 4 Cu 1S 0.00920 -0.00352 -0.00523 0.04761 -0.01864 68 2S -0.16584 -0.08947 0.04231 0.07218 -0.14239 69 3S -2.74403 -0.46801 1.18679 -1.82938 -0.72548 70 4PX -0.01133 -0.01027 -0.00189 0.00467 -0.02461 71 4PY -0.00012 -0.01459 -0.00047 0.03882 -0.02800 72 4PZ -0.01761 -0.00105 0.01641 -0.00262 -0.00986 73 5PX 0.32054 0.10874 -0.19228 0.51792 0.16623 74 5PY -0.32658 -0.09850 -0.27205 0.07049 -0.97048 75 5PZ 0.85489 0.42191 -0.53036 0.05974 0.19963 76 6PX 0.26326 0.27132 -0.12758 -0.10012 -0.04527 77 6PY -0.00674 0.28308 -0.14967 0.31660 0.23528 78 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0.04813 3 3S 2.85947 -1.24806 -0.47089 -0.41361 -0.34764 4 4PX 0.00100 -0.00331 -0.00162 -0.01260 -0.00496 5 4PY 0.00620 -0.00795 -0.01043 0.00091 -0.00503 6 4PZ 0.01512 -0.00241 -0.00129 -0.01278 0.00447 7 5PX -0.01325 0.14202 -0.01059 0.21319 0.21231 8 5PY -0.71726 0.29294 0.16358 -0.01327 0.08922 9 5PZ -0.34759 0.04515 -0.03980 0.16335 -0.04319 10 6PX 0.01513 0.00395 0.04337 -0.03353 0.01958 11 6PY -0.27614 0.27142 0.10654 0.12226 0.01212 12 6PZ -0.19081 0.14986 0.07928 0.03803 0.11645 13 7D 0 0.03648 -0.05854 -0.04288 0.10351 0.02219 14 7D+1 -0.16201 -0.04704 -0.01428 0.28792 -0.00097 15 7D-1 -0.14772 0.12610 0.10642 0.02860 -0.06594 16 7D+2 0.04168 -0.07522 -0.09317 -0.01404 -0.09541 17 7D-2 0.17697 0.05778 0.07688 -0.00203 0.17136 18 8D 0 -0.10246 0.14608 0.08783 -0.20440 -0.04094 19 8D+1 0.33641 0.08222 0.03341 -0.58632 -0.00635 20 8D-1 0.32954 -0.27144 -0.20400 -0.04993 0.13579 21 8D+2 -0.11445 0.16409 0.18364 0.03538 0.21546 22 8D-2 -0.34930 -0.12418 -0.15437 0.01654 -0.37559 23 2 Cu 1S -0.00047 0.00218 0.00999 -0.00719 0.08169 24 2S -0.00058 -0.08643 0.01645 -0.01272 0.16571 25 3S 0.00101 -0.94923 0.17047 -0.02227 -0.96162 26 4PX -0.01041 -0.00200 0.00901 0.02298 -0.00148 27 4PY -0.00591 -0.00316 0.00950 -0.00929 -0.01630 28 4PZ -0.01347 0.00217 -0.01064 -0.01189 0.00881 29 5PX 0.08346 0.34007 0.13156 0.12415 0.21236 30 5PY 0.05590 0.45826 -0.15930 0.05091 0.09381 31 5PZ 0.13670 -0.41600 -0.02470 -0.10512 -0.20048 32 6PX -0.39492 0.50246 0.03754 0.11236 0.11990 33 6PY -0.23114 0.05078 0.02713 -0.03736 0.14494 34 6PZ -0.54084 -0.38192 -0.08108 -0.07432 -0.17901 35 7D 0 0.00079 0.00412 0.02466 0.09222 0.04003 36 7D+1 -0.03643 -0.04650 0.08080 0.18744 -0.03078 37 7D-1 0.03928 0.03266 0.10739 0.04963 -0.10982 38 7D+2 -0.03976 0.06614 0.04803 -0.02705 -0.02586 39 7D-2 0.01742 -0.01319 -0.04090 0.09914 0.13193 40 8D 0 0.01189 -0.02046 -0.06323 -0.18782 -0.07524 41 8D+1 0.09537 0.11308 -0.14411 -0.32270 0.11143 42 8D-1 -0.12539 -0.01062 -0.20860 -0.07974 0.22493 43 8D+2 0.11410 -0.11043 -0.11003 0.02972 0.02462 44 8D-2 -0.05838 -0.03210 0.05126 -0.22106 -0.26563 45 3 Cu 1S 0.14387 0.16184 0.06149 0.00149 0.04209 46 2S 0.23697 0.29435 0.14984 0.01102 0.06424 47 3S -2.74441 -1.26192 -0.74782 -0.48092 -0.55318 48 4PX 0.01386 0.00355 0.00560 0.00550 -0.00230 49 4PY 0.00358 -0.00358 -0.00658 0.01168 -0.00509 50 4PZ 0.00647 0.00733 0.00802 0.01298 0.00704 51 5PX -0.52014 -0.07962 -0.08420 -0.05464 0.04862 52 5PY 0.37135 0.15630 0.18554 -0.15933 0.04354 53 5PZ -0.44093 -0.28017 -0.11366 -0.21607 -0.24922 54 6PX -0.23625 -0.22655 -0.10702 -0.09458 -0.11107 55 6PY 0.11712 0.13644 0.03886 0.09029 -0.05006 56 6PZ -0.15371 -0.17178 -0.12464 -0.04644 -0.05903 57 7D 0 -0.05573 0.05036 0.05624 0.04627 0.07321 58 7D+1 0.15327 0.06551 0.10407 0.23092 0.04757 59 7D-1 0.14788 -0.10082 -0.09963 0.16203 -0.15607 60 7D+2 -0.03743 0.07876 0.05207 -0.09916 -0.02965 61 7D-2 -0.16687 -0.09217 -0.07280 0.07170 0.10288 62 8D 0 0.09583 -0.12259 -0.11247 -0.08442 -0.16657 63 8D+1 -0.33966 -0.14681 -0.20225 -0.46746 -0.11414 64 8D-1 -0.27470 0.21373 0.20251 -0.32877 0.34271 65 8D+2 0.07638 -0.15065 -0.10079 0.21355 0.06852 66 8D-2 0.37122 0.21185 0.14684 -0.13765 -0.21563 67 4 Cu 1S 0.01686 -0.02592 -0.02115 0.01758 -0.03908 68 2S -0.10220 0.07598 -0.08651 0.07289 -0.11541 69 3S -2.31202 2.78808 0.11632 0.31922 0.22376 70 4PX -0.00137 0.02641 -0.01228 0.00769 0.00876 71 4PY -0.00411 0.00374 -0.01369 0.00001 0.01005 72 4PZ -0.01863 0.02510 -0.01346 0.00067 -0.01658 73 5PX 0.08455 -0.31881 0.12017 -0.00212 -0.09336 74 5PY -0.96425 -0.02145 0.27393 -0.14656 -0.34801 75 5PZ 0.64938 -0.59735 0.19001 -0.15286 0.15473 76 6PX -0.07812 -0.00069 0.03555 0.13351 0.04148 77 6PY -0.34688 0.26175 -0.00080 0.01894 0.02883 78 6PZ 0.21306 -0.25884 0.01601 -0.02962 -0.15108 79 7D 0 0.03298 -0.00237 0.03152 0.00948 0.01811 80 7D+1 0.00717 -0.06153 0.18311 0.04145 0.01976 81 7D-1 0.03943 0.10512 0.14187 -0.00628 -0.12725 82 7D+2 -0.10660 0.11899 -0.09769 0.03404 -0.01386 83 7D-2 -0.02550 0.01710 0.00740 -0.03176 0.10024 84 8D 0 -0.07985 -0.03558 -0.06078 -0.01123 -0.04848 85 8D+1 -0.03358 0.09272 -0.35099 -0.10107 -0.03424 86 8D-1 -0.10114 -0.20223 -0.26416 0.00214 0.26453 87 8D+2 0.24115 -0.31322 0.19605 -0.06387 -0.01112 88 8D-2 0.08646 -0.00441 -0.01317 0.08284 -0.17441 89 5 Cu 1S -0.00614 0.21324 0.05584 0.04041 0.08230 90 2S -0.01085 0.42064 0.08900 0.04011 0.15703 91 3S 0.07020 -2.71988 -0.34056 -0.95744 -0.26157 92 4PX 0.00109 -0.01978 0.00012 -0.00721 0.00858 93 4PY 0.00022 0.00217 0.00478 -0.00349 -0.01566 94 4PZ 0.00100 0.01263 -0.00190 0.00626 0.00024 95 5PX 0.13086 0.60453 0.03786 0.33288 -0.04535 96 5PY 0.09848 0.06172 -0.14878 -0.07350 0.10195 97 5PZ 0.22101 -0.43538 0.05233 -0.19084 0.00598 98 6PX 0.20768 0.37288 0.06352 0.08745 0.00877 99 6PY 0.14363 -0.30578 -0.01616 -0.02490 -0.00237 100 6PZ 0.31750 -0.12582 -0.00862 -0.04089 0.01145 101 7D 0 -0.11568 -0.07043 0.01803 -0.02995 -0.00635 102 7D+1 0.00766 -0.26732 0.20443 -0.10263 -0.01562 103 7D-1 0.03169 -0.00334 0.16359 -0.05560 -0.15704 104 7D+2 0.00936 0.14455 0.00461 0.01081 -0.10833 105 7D-2 0.07304 -0.09205 -0.08256 -0.00326 0.09086 106 8D 0 0.24283 0.14051 -0.03511 0.08241 0.03424 107 8D+1 -0.02654 0.55029 -0.40659 0.22354 0.04105 108 8D-1 -0.05214 0.01402 -0.33691 0.10932 0.33054 109 8D+2 -0.03189 -0.29554 -0.02027 -0.01945 0.23673 110 8D-2 -0.14751 0.17729 0.17268 0.04206 -0.15854 111 6 Cu 1S -0.01598 -0.02429 -0.02284 0.01860 -0.03961 112 2S 0.10392 0.08704 -0.07799 0.08058 -0.10806 113 3S 2.23895 2.85856 0.32043 0.38771 0.34321 114 4PX -0.01688 -0.01214 0.00945 0.00163 0.01335 115 4PY -0.00645 -0.01919 -0.00148 -0.00354 0.01088 116 4PZ -0.00722 -0.03056 0.01924 -0.00714 -0.01037 117 5PX 0.15737 0.39423 -0.18705 0.19104 -0.04053 118 5PY 1.10101 0.42978 0.18010 -0.00004 -0.23901 119 5PZ -0.27386 0.41810 -0.30460 0.11109 0.19999 120 6PX 0.09179 0.12656 0.01780 0.08590 0.14099 121 6PY 0.34795 0.34042 0.00912 -0.01145 0.10007 122 6PZ -0.19426 -0.07877 -0.05952 -0.12142 -0.03183 123 7D 0 0.05913 0.05693 0.04972 -0.00494 0.05158 124 7D+1 -0.10480 -0.04839 0.23455 0.00219 -0.03331 125 7D-1 0.04921 0.05718 0.03630 0.06128 -0.06522 126 7D+2 -0.00277 0.14231 -0.01045 -0.01496 -0.07227 127 7D-2 0.01953 -0.03547 -0.03783 0.00063 0.11530 128 8D 0 -0.14952 -0.10960 -0.09310 0.01417 -0.09238 129 8D+1 0.24465 0.11408 -0.44440 -0.01756 0.09798 130 8D-1 -0.08417 -0.20130 -0.06366 -0.13650 0.09182 131 8D+2 0.00211 -0.29522 0.02807 0.03911 0.13727 132 8D-2 -0.05545 0.03924 0.06821 0.01592 -0.23881 133 7 Cu 1S 0.00488 -0.06239 -0.01825 -0.04937 -0.06084 134 2S 0.01012 -0.13291 -0.02581 -0.04991 -0.08151 135 3S -0.10751 0.72524 0.80169 1.26477 1.71758 136 4PX -0.01091 0.00788 -0.01311 -0.02356 -0.01968 137 4PY -0.00783 0.01172 0.01284 -0.00566 0.02751 138 4PZ -0.01779 -0.01057 0.00205 0.01789 0.00112 139 5PX -0.05721 -0.00374 0.20617 0.36093 0.49907 140 5PY -0.01813 0.39017 -0.15572 0.18997 -0.20663 141 5PZ -0.04868 -0.15791 -0.07935 -0.32265 -0.26347 142 6PX 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0.12104 0.06989 162 5PY -0.27306 0.00547 -0.08231 -0.07122 -0.12437 163 5PZ -0.64050 -0.04311 -0.14621 -0.06515 -0.02161 164 9 O 1S 0.00058 -0.00555 -0.01236 -0.00027 -0.00104 165 2S -0.00520 0.09822 0.08427 0.00992 0.04153 166 3S -0.00190 0.06775 0.00223 0.01140 0.03188 167 4PX -0.12074 0.00279 0.05851 0.04218 0.02378 168 4PY -0.07804 -0.03099 0.11936 -0.02807 -0.03493 169 4PZ -0.17861 -0.00098 -0.09942 -0.02284 -0.00640 170 5PX 0.27302 -0.02273 -0.15042 -0.09718 -0.05182 171 5PY 0.17210 -0.09215 -0.02503 0.03014 -0.00046 172 5PZ 0.40026 0.07129 0.14324 0.06478 0.04861 151 152 153 154 155 V V V V V EIGENVALUES -- 1.05181 1.07228 1.10659 1.17763 1.17994 1 1 Cu 1S -0.02330 -0.15642 -0.07586 -0.01703 -0.12141 2 2S -0.05807 -0.26713 -0.16528 -0.17460 -0.21409 3 3S 0.79196 2.84200 0.29116 -1.97794 0.92968 4 4PX -0.00812 0.00858 0.00427 -0.00229 0.00065 5 4PY 0.00882 0.02365 0.00199 -0.02267 -0.00240 6 4PZ 0.01156 0.01077 -0.00155 -0.02296 0.00284 7 5PX 0.12960 -0.30695 0.50235 0.28770 -0.61231 8 5PY -0.16422 -0.79518 -0.40739 0.56488 0.02818 9 5PZ -0.25178 -0.35124 0.13785 0.92746 -0.13534 10 6PX -0.05959 0.01202 -0.25281 0.16066 0.25227 11 6PY -0.09683 -0.22003 0.19403 0.08979 -0.22675 12 6PZ -0.00177 -0.21897 -0.16803 0.04124 0.03671 13 7D 0 -0.00075 0.04990 0.02974 0.08494 0.01647 14 7D+1 0.08212 -0.06839 0.01197 0.04345 -0.08263 15 7D-1 -0.19313 -0.12629 0.02614 0.18861 -0.02269 16 7D+2 0.00162 0.16348 0.15562 -0.02415 -0.11270 17 7D-2 0.05657 -0.17806 0.03949 0.02843 -0.07361 18 8D 0 0.00519 -0.12614 -0.07890 -0.22426 -0.05988 19 8D+1 -0.17691 0.15939 -0.06544 -0.13339 0.23035 20 8D-1 0.40858 0.29627 -0.06182 -0.47947 0.06032 21 8D+2 0.01227 -0.36693 -0.40635 0.07624 0.30114 22 8D-2 -0.11595 0.40232 -0.13858 -0.08374 0.22245 23 2 Cu 1S -0.00277 -0.00191 -0.00430 0.08342 0.02172 24 2S -0.00757 -0.00510 0.03818 0.33458 0.08350 25 3S -0.00337 0.01866 0.38894 1.76391 0.40877 26 4PX 0.01329 -0.00599 0.01487 0.02654 -0.01153 27 4PY 0.00897 -0.00293 -0.01196 0.02295 -0.00517 28 4PZ 0.02062 -0.00860 -0.00633 -0.01710 -0.02952 29 5PX -0.22460 -0.15826 0.56633 -1.66271 -0.81006 30 5PY -0.13156 -0.06723 -0.61689 0.48761 -0.11078 31 5PZ -0.31954 -0.19103 -0.15302 1.12395 -0.29854 32 6PX -0.02083 -0.40564 0.36529 -0.12178 -0.15006 33 6PY -0.00615 -0.24383 -0.57927 -0.07722 -0.07031 34 6PZ -0.00988 -0.58803 -0.03894 0.17384 -0.11467 35 7D 0 -0.02978 0.07359 0.02141 -0.16854 0.02630 36 7D+1 0.09203 0.01092 -0.07698 0.03077 0.02408 37 7D-1 -0.13447 -0.05331 -0.02112 -0.04258 -0.06362 38 7D+2 0.12594 0.01736 0.05879 -0.18053 -0.02503 39 7D-2 -0.05066 -0.06150 0.04364 -0.20718 -0.10455 40 8D 0 0.07286 -0.16662 -0.06317 0.49862 -0.10970 41 8D+1 -0.18300 -0.00845 0.23952 -0.05117 -0.05804 42 8D-1 0.25603 0.09064 0.04098 0.10880 0.19489 43 8D+2 -0.24510 -0.01074 -0.19672 0.49216 0.06693 44 8D-2 0.09101 0.12642 -0.11738 0.59666 0.32524 45 3 Cu 1S 0.01913 0.15659 -0.06212 -0.07707 0.10900 46 2S 0.05143 0.26959 -0.14344 -0.26584 0.13040 47 3S -0.69631 -2.82211 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0.05825 0.03100 -0.05155 0.11199 68 2S -0.02796 0.16829 0.00019 -0.09521 0.44505 69 3S -0.66771 -0.33279 -1.65139 -0.02060 2.29812 70 4PX -0.00495 -0.00296 0.00041 -0.01233 0.00726 71 4PY 0.00901 -0.00712 0.01099 0.01764 -0.02500 72 4PZ -0.01661 -0.00361 -0.00383 0.01667 0.04506 73 5PX 0.03921 -0.10360 0.11697 -0.26721 -0.61459 74 5PY -0.22294 -0.69348 -1.32788 -0.44554 0.62278 75 5PZ 0.30571 -0.29327 0.14756 0.46794 -1.33203 76 6PX 0.01408 -0.22140 0.41651 -0.38565 -0.39880 77 6PY -0.12365 -0.23958 0.08257 0.46438 -0.41492 78 6PZ 0.03977 0.03790 0.20785 0.21395 -0.38872 79 7D 0 -0.00416 0.07508 0.03409 0.13132 -0.17564 80 7D+1 0.08734 0.04042 -0.00887 0.05520 -0.13486 81 7D-1 -0.16439 0.00411 -0.00346 -0.03373 -0.05793 82 7D+2 0.04737 -0.02183 -0.05469 0.07299 -0.00456 83 7D-2 0.05166 -0.17409 -0.27290 -0.08363 0.09078 84 8D 0 0.00869 -0.12948 -0.08786 -0.39733 0.43794 85 8D+1 -0.18423 -0.07825 0.00909 -0.12475 0.37094 86 8D-1 0.32455 -0.03191 0.00888 0.09014 0.16112 87 8D+2 -0.10094 0.09286 0.13026 -0.24437 0.00673 88 8D-2 -0.10476 0.40438 0.69758 0.24554 -0.21545 89 5 Cu 1S -0.00298 -0.00563 0.04990 -0.20573 -0.04621 90 2S -0.00517 -0.01219 0.11248 -0.30908 -0.06485 91 3S 0.03951 0.02334 -0.80052 2.35260 0.59747 92 4PX -0.00755 0.00600 0.00007 0.01906 0.00483 93 4PY -0.00436 0.00416 0.00709 0.00426 0.00053 94 4PZ -0.01136 0.01011 -0.00254 -0.01599 -0.00512 95 5PX 0.15066 -0.07488 0.15414 -0.69690 -0.42652 96 5PY 0.09972 -0.04280 -0.26906 0.79669 0.05295 97 5PZ 0.23592 -0.12343 -0.00940 0.28353 -0.26807 98 6PX 0.00498 0.20644 -0.04947 -0.28604 -0.02834 99 6PY 0.00854 0.12783 -0.05556 -0.22485 -0.02219 100 6PZ 0.01072 0.30626 0.08018 0.26155 0.11998 101 7D 0 0.01511 0.05856 -0.03932 0.05193 0.09336 102 7D+1 0.12542 -0.03865 0.01310 0.09183 -0.01784 103 7D-1 -0.20614 0.03022 0.01677 -0.05719 0.01543 104 7D+2 0.17257 -0.03764 -0.03536 -0.02102 -0.06468 105 7D-2 -0.09707 -0.01296 -0.07850 0.15500 0.01411 106 8D 0 -0.03981 -0.13057 0.10473 -0.17698 -0.27051 107 8D+1 -0.26856 0.07693 -0.01757 -0.22796 0.05644 108 8D-1 0.44409 -0.05481 -0.02136 0.15697 -0.04150 109 8D+2 -0.36958 0.07229 0.09776 0.01660 0.16701 110 8D-2 0.21012 0.03284 0.19186 -0.47668 -0.04790 111 6 Cu 1S -0.00009 -0.05651 0.02673 0.01722 -0.12331 112 2S 0.03367 -0.15754 -0.01676 0.14194 -0.44038 113 3S 0.64110 0.37677 -1.71516 0.92566 -2.02892 114 4PX -0.00954 -0.00473 0.00009 -0.03218 0.01333 115 4PY -0.01760 0.00113 0.01208 -0.01350 0.04347 116 4PZ -0.00208 -0.00761 -0.00712 -0.00502 0.00104 117 5PX 0.15479 -0.44144 0.34350 -0.03861 -0.76314 118 5PY 0.37002 0.43666 -1.18764 0.17386 -1.42704 119 5PZ -0.03795 -0.55879 0.52599 0.54866 -0.25323 120 6PX -0.02364 0.02735 -0.01662 -0.34151 -0.49552 121 6PY 0.11701 0.12621 -0.18643 0.34171 0.16759 122 6PZ -0.03071 -0.28480 -0.47798 0.28772 -0.54897 123 7D 0 -0.05585 0.17023 -0.23673 -0.02800 -0.11249 124 7D+1 0.05153 -0.05308 0.01745 -0.04565 0.14922 125 7D-1 -0.03284 -0.10912 0.08667 0.02362 0.17975 126 7D+2 0.14708 0.02457 -0.02978 -0.01307 0.02685 127 7D-2 -0.11994 0.02658 -0.10083 0.06111 0.11464 128 8D 0 0.11769 -0.39697 0.59609 0.11484 0.28287 129 8D+1 -0.10011 0.13084 -0.04564 0.15174 -0.38675 130 8D-1 0.07836 0.21372 -0.24093 -0.11537 -0.49081 131 8D+2 -0.29507 -0.05892 0.08156 -0.00428 -0.08005 132 8D-2 0.24148 -0.11010 0.25140 -0.19022 -0.30513 133 7 Cu 1S 0.00546 0.00061 -0.03870 0.02269 0.00201 134 2S 0.00893 -0.00585 0.15668 0.03113 -0.00680 135 3S -0.11605 -0.12483 3.79370 -1.17935 -0.30558 136 4PX 0.00303 -0.00589 -0.04110 -0.00805 0.00430 137 4PY 0.00027 -0.00571 0.00948 -0.00538 0.00160 138 4PZ 0.00244 -0.01177 0.02316 0.00358 0.00823 139 5PX 0.01749 -0.44473 1.25124 -0.37859 -0.94507 140 5PY 0.03240 -0.23093 -0.26494 0.34709 -0.42679 141 5PZ 0.08152 -0.56202 -0.80442 0.54567 -1.07691 142 6PX -0.11469 -0.28678 0.59034 -0.17472 -0.04810 143 6PY -0.05518 -0.15283 -0.65096 0.49976 0.12394 144 6PZ -0.13748 -0.38805 -0.15695 -0.07041 -0.01428 145 7D 0 -0.01255 -0.02541 -0.07543 0.01661 -0.21303 146 7D+1 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0.10269 0.02169 166 3S -0.00020 -0.00439 -0.01434 -0.08818 -0.00932 167 4PX -0.02519 -0.01712 0.04121 -0.04743 -0.00246 168 4PY -0.01310 -0.00786 -0.08609 -0.04675 -0.00277 169 4PZ -0.03560 -0.01872 0.00762 0.05565 0.02161 170 5PX 0.05800 0.09835 -0.15357 0.15138 -0.07612 171 5PY 0.03399 0.05207 0.03101 -0.03268 -0.07448 172 5PZ 0.07935 0.12404 0.08615 -0.04383 -0.16782 156 157 158 159 160 V V V V V EIGENVALUES -- 1.18967 1.21797 1.25803 1.26150 1.28262 1 1 Cu 1S 0.04598 -0.01006 0.00204 0.16358 0.02982 2 2S 0.09142 -0.03864 -0.02510 0.31556 0.06526 3 3S -0.16697 -0.38997 -0.56912 -0.86752 -0.09629 4 4PX 0.01595 0.00046 -0.01043 -0.00471 0.00935 5 4PY 0.00186 0.00362 0.00151 0.00482 -0.00862 6 4PZ -0.00433 -0.01351 -0.01819 -0.00163 0.00785 7 5PX -0.29427 0.23228 -0.19598 -0.08269 -0.28305 8 5PY 0.05028 -0.11129 0.09450 0.23842 0.19150 9 5PZ -0.00552 0.27429 0.45626 -0.14225 -0.19508 10 6PX 0.11921 -0.14503 0.34840 0.13963 0.23441 11 6PY 0.00666 0.18970 0.07681 0.01138 -0.12558 12 6PZ 0.02579 -0.03476 -0.19139 0.26586 0.12706 13 7D 0 0.05914 0.12116 0.15620 -0.06320 -0.07038 14 7D+1 -0.05179 0.00602 -0.03273 0.00569 -0.06356 15 7D-1 0.00489 0.02940 0.07541 -0.01146 -0.03614 16 7D+2 -0.05403 0.02845 -0.00498 -0.02511 -0.08644 17 7D-2 -0.06639 0.04021 0.01628 -0.02303 -0.06096 18 8D 0 -0.12721 -0.29671 -0.41912 0.19055 0.19375 19 8D+1 0.13098 -0.03878 0.09984 -0.00406 0.16173 20 8D-1 -0.02234 -0.08106 -0.20084 0.03140 0.09977 21 8D+2 0.14559 -0.09876 0.03096 0.10272 0.23999 22 8D-2 0.17269 -0.11812 -0.00898 0.06850 0.17726 23 2 Cu 1S -0.01628 0.08195 0.00534 -0.08430 0.00922 24 2S -0.05518 0.22425 0.00958 -0.19148 0.01406 25 3S -0.20899 0.17367 -0.07912 0.42951 -0.27285 26 4PX 0.00385 -0.00317 -0.00672 -0.03354 0.00007 27 4PY -0.00061 0.01546 -0.00824 0.01132 -0.00214 28 4PZ 0.01006 -0.00325 -0.01593 0.01802 0.00436 29 5PX 0.06594 0.19101 0.36324 0.15851 0.08177 30 5PY -0.01426 -0.33758 0.26109 -0.03054 0.08442 31 5PZ -0.18259 0.04797 0.55107 -0.03997 -0.11654 32 6PX 0.10684 -0.24371 -0.09844 -1.01238 0.06076 33 6PY 0.04233 0.10806 -0.18117 0.55224 0.06478 34 6PZ 0.07113 0.12120 -0.35356 0.43656 0.10263 35 7D 0 0.07091 -0.02798 -0.07587 0.06608 0.00975 36 7D+1 0.08265 -0.14646 0.10430 0.11401 -0.10946 37 7D-1 -0.13463 -0.03912 -0.14371 0.00237 0.08271 38 7D+2 0.09892 0.11352 0.14118 -0.00852 -0.09800 39 7D-2 -0.06417 -0.04266 -0.03355 0.08308 0.04573 40 8D 0 -0.18284 0.07628 0.20752 -0.17377 -0.02295 41 8D+1 -0.21864 0.40082 -0.28344 -0.31628 0.30320 42 8D-1 0.34620 0.10370 0.38943 -0.00565 -0.23050 43 8D+2 -0.25710 -0.30886 -0.38443 0.03290 0.26959 44 8D-2 0.15621 0.11221 0.08876 -0.22072 -0.13315 45 3 Cu 1S -0.03853 -0.02337 -0.02895 0.15627 -0.04581 46 2S -0.05134 -0.05599 -0.02648 0.30533 -0.09636 47 3S 0.55498 -0.18632 0.74287 -0.73801 0.19533 48 4PX -0.01513 0.00581 -0.00938 -0.00393 0.00631 49 4PY 0.00114 0.00741 -0.01603 0.00371 0.01610 50 4PZ 0.00935 0.00118 -0.01260 0.00034 0.00146 51 5PX 0.27625 0.01568 0.48139 0.07238 -0.06006 52 5PY -0.06213 -0.30822 0.08070 0.27692 -0.34266 53 5PZ -0.05788 -0.19030 0.02138 -0.02882 -0.10552 54 6PX 0.00211 -0.12459 -0.22920 -0.20994 0.02716 55 6PY 0.01220 0.20544 -0.04021 -0.15302 0.23200 56 6PZ 0.13046 0.08064 0.29823 -0.11671 0.13195 57 7D 0 0.10246 0.01948 0.04209 0.01196 0.02502 58 7D+1 -0.04922 0.02233 -0.06978 -0.01767 0.05388 59 7D-1 0.01638 0.03133 -0.01256 -0.01688 0.08917 60 7D+2 -0.05890 0.04951 -0.12136 -0.06165 0.08254 61 7D-2 -0.01911 0.08099 -0.08216 -0.06155 0.09144 62 8D 0 -0.24621 -0.08621 -0.14759 -0.02552 -0.07655 63 8D+1 0.13133 -0.05487 0.18744 0.04374 -0.13626 64 8D-1 -0.04413 -0.10292 0.02903 0.07486 -0.23147 65 8D+2 0.14304 -0.12295 0.31990 0.17492 -0.22868 66 8D-2 0.02614 -0.21355 0.19925 0.18235 -0.25116 67 4 Cu 1S -0.07038 0.02599 -0.00635 -0.02371 -0.02523 68 2S -0.13924 0.05484 -0.04915 -0.06563 -0.07303 69 3S 0.69702 -0.21883 0.01641 0.11574 -0.45378 70 4PX -0.01970 0.01850 -0.01630 0.00859 -0.03324 71 4PY 0.01169 -0.00893 -0.02304 -0.01934 0.00665 72 4PZ 0.00509 0.00423 0.00577 -0.01506 -0.00844 73 5PX 0.28868 -0.45032 0.39926 -0.82907 0.87434 74 5PY 0.15309 -0.21800 0.34766 0.50641 0.35195 75 5PZ -0.21590 0.07624 0.14266 0.72886 0.36678 76 6PX -0.17701 0.35081 -0.15156 0.18729 -0.43199 77 6PY -0.02826 0.05789 -0.20497 -0.14067 -0.25268 78 6PZ -0.10149 -0.00260 -0.06232 -0.16709 -0.10169 79 7D 0 -0.09278 0.06475 -0.00534 0.19451 -0.01518 80 7D+1 0.00951 -0.04494 0.18202 -0.13955 0.24903 81 7D-1 0.06943 0.01446 0.18598 0.09185 -0.07203 82 7D+2 0.20880 -0.16443 -0.01644 0.05112 0.08018 83 7D-2 -0.18178 0.12377 0.13336 0.01339 0.01305 84 8D 0 0.23190 -0.17983 0.00680 -0.54941 0.02240 85 8D+1 -0.01242 0.11021 -0.49682 0.39830 -0.68623 86 8D-1 -0.17977 -0.03399 -0.49294 -0.23738 0.18148 87 8D+2 -0.51285 0.41318 0.04019 -0.16359 -0.22835 88 8D-2 0.42455 -0.29133 -0.35363 -0.03361 -0.06198 89 5 Cu 1S 0.02244 -0.06938 -0.00350 0.10481 0.00055 90 2S 0.03111 -0.11329 -0.02385 0.38403 -0.00384 91 3S -0.23992 0.24661 -0.19809 1.90795 -0.08073 92 4PX -0.01109 -0.00251 0.00135 0.04629 0.01443 93 4PY -0.00522 -0.00427 0.00403 -0.00397 0.01060 94 4PZ -0.01151 -0.00007 0.00993 -0.02796 0.02295 95 5PX 0.10979 0.01648 -0.01160 -1.17116 -0.23859 96 5PY -0.03195 -0.07285 -0.05149 -0.20137 -0.18620 97 5PZ 0.01585 0.05584 -0.24852 0.87355 -0.41254 98 6PX -0.00213 -0.11722 0.06812 0.03688 0.19953 99 6PY -0.02150 0.15134 -0.01843 0.52813 0.13063 100 6PZ -0.08200 -0.00424 0.10834 -0.23396 0.25108 101 7D 0 -0.08170 -0.01143 0.09031 -0.05763 0.18400 102 7D+1 0.02813 0.02011 -0.04179 0.19752 -0.09823 103 7D-1 -0.02662 0.02027 0.00572 -0.05218 0.07945 104 7D+2 0.05632 0.02943 -0.01297 -0.25179 -0.13258 105 7D-2 0.01299 -0.01346 -0.03257 -0.07602 -0.06065 106 8D 0 0.18214 0.03208 -0.22671 0.17572 -0.47864 107 8D+1 -0.06582 -0.04175 0.10930 -0.52669 0.25509 108 8D-1 0.06652 -0.04054 -0.01944 0.13015 -0.20326 109 8D+2 -0.13168 -0.06672 0.03113 0.67519 0.34231 110 8D-2 -0.01263 0.03517 0.07384 0.23694 0.15733 111 6 Cu 1S 0.06747 0.04291 0.00302 -0.01756 0.01693 112 2S 0.12855 0.09756 0.04320 -0.04083 0.06136 113 3S -0.64967 -0.32639 0.01590 0.21718 0.70197 114 4PX 0.01840 0.00992 -0.00111 0.02269 0.01018 115 4PY -0.00922 -0.01558 0.01864 -0.00924 -0.02147 116 4PZ -0.00654 -0.01446 -0.02315 -0.00074 -0.02890 117 5PX -0.15293 -0.17665 0.29613 -1.05913 0.12579 118 5PY -0.04320 -0.05994 -0.11450 0.35507 0.36882 119 5PZ 0.06562 0.53092 0.41212 0.43129 0.90520 120 6PX 0.02745 0.14065 -0.11850 0.23136 0.05319 121 6PY -0.13300 -0.08974 0.10392 -0.06009 0.00345 122 6PZ -0.12322 -0.33944 -0.18027 -0.12047 -0.46707 123 7D 0 0.01863 -0.01852 -0.16655 -0.11536 -0.09328 124 7D+1 0.09041 0.10026 -0.22704 -0.05332 -0.06957 125 7D-1 -0.18687 -0.22326 -0.00775 -0.02142 -0.17138 126 7D+2 -0.04591 -0.00491 -0.08065 0.21756 0.17698 127 7D-2 0.12200 0.10783 -0.00952 0.09765 -0.07065 128 8D 0 -0.04623 0.06930 0.43863 0.32239 0.26606 129 8D+1 -0.23000 -0.25569 0.60723 0.16917 0.20165 130 8D-1 0.46105 0.54959 0.03406 0.04935 0.47159 131 8D+2 0.13136 0.01590 0.21472 -0.60477 -0.46432 132 8D-2 -0.28898 -0.27573 0.03800 -0.28384 0.22021 133 7 Cu 1S 0.01975 -0.16920 0.01339 -0.03673 0.00603 134 2S 0.04384 -0.38190 0.04204 -0.20461 0.01024 135 3S -0.06237 0.89828 0.06629 -1.10869 -0.00663 136 4PX -0.00756 0.01196 0.01581 0.02746 -0.00135 137 4PY -0.00013 -0.03409 0.01486 -0.00681 0.00105 138 4PZ -0.01087 0.00720 0.02929 -0.01178 0.00114 139 5PX 0.01899 -0.06359 -0.16630 -0.64617 0.06497 140 5PY -0.11089 0.76952 -0.24471 0.46305 -0.00015 141 5PZ -0.02910 -0.28528 -0.36921 0.20958 -0.05525 142 6PX -0.00105 0.29607 0.43858 -0.11910 0.06476 143 6PY 0.04942 -0.63801 0.33125 -0.09783 0.07931 144 6PZ 0.04237 0.12599 0.62891 0.23868 0.16052 145 7D 0 -0.01404 -0.13410 -0.07235 -0.04065 -0.03841 146 7D+1 -0.10917 0.08837 0.06038 -0.01971 -0.00635 147 7D-1 0.17992 0.11407 -0.06148 0.02911 0.09736 148 7D+2 -0.14003 -0.10101 0.07826 0.02219 -0.06684 149 7D-2 0.12854 -0.25965 0.03918 -0.06955 0.06509 150 8D 0 0.05139 0.34214 0.18212 0.10949 0.12360 151 8D+1 0.25097 -0.23972 -0.14923 0.05177 0.01097 152 8D-1 -0.43822 -0.28369 0.14951 -0.08265 -0.28089 153 8D+2 0.33006 0.27424 -0.19342 -0.05503 0.18807 154 8D-2 -0.32314 0.66029 -0.10559 0.18791 -0.19197 155 8 C 1S 0.00110 -0.02176 0.00020 0.01587 -0.00099 156 2S -0.08952 0.27014 -0.01858 0.10482 -0.01578 157 3S 0.22876 -0.57375 0.04692 -0.30453 0.07421 158 4PX -0.11512 0.08355 0.09105 0.03305 -0.00533 159 4PY -0.06417 0.10481 0.06579 -0.13048 0.00036 160 4PZ -0.14698 -0.11717 0.14238 0.04444 -0.01432 161 5PX 0.07815 -0.03192 -0.13087 -0.03510 0.03742 162 5PY 0.09073 -0.18630 -0.05830 -0.15963 0.05539 163 5PZ 0.05672 0.08555 -0.20265 0.04313 0.03859 164 9 O 1S -0.00128 0.01071 -0.00053 -0.00418 -0.00099 165 2S 0.01122 -0.12917 0.00302 0.08644 0.01071 166 3S -0.02414 0.19014 -0.00036 -0.14576 -0.01132 167 4PX 0.05046 -0.01144 -0.03280 -0.02212 -0.00788 168 4PY 0.03220 -0.00808 -0.01939 -0.00352 -0.00157 169 4PZ 0.06476 0.01872 -0.05327 0.00613 -0.00876 170 5PX -0.06481 0.01536 0.08479 0.04430 0.02663 171 5PY -0.04529 0.08634 0.05466 -0.05867 0.00875 172 5PZ -0.07705 -0.04528 0.12949 0.02566 0.03254 161 162 163 164 165 V V V V V EIGENVALUES -- 1.29276 1.29852 1.32141 1.32732 1.60920 1 1 Cu 1S -0.04651 0.03475 -0.01608 -0.03536 0.68547 2 2S -0.14896 0.05865 -0.08065 -0.08371 1.39551 3 3S -0.35295 -0.30316 -0.51087 -0.15422 -0.46373 4 4PX 0.00328 -0.01784 -0.00422 -0.01649 -0.00213 5 4PY -0.01739 -0.00551 -0.00842 0.00353 0.00674 6 4PZ -0.00324 0.02125 -0.00266 -0.00579 0.00703 7 5PX 0.09846 0.38282 -0.60150 0.32037 0.02902 8 5PY -0.10898 0.01082 0.44287 -0.14665 -0.87024 9 5PZ 0.71505 -0.15700 0.22983 0.22006 -0.27799 10 6PX -0.01627 -0.18877 0.70722 -0.27991 0.02722 11 6PY 0.36556 0.06465 -0.18278 0.25834 0.48028 12 6PZ -0.53069 0.13116 -0.09200 -0.13591 -0.15662 13 7D 0 0.14400 -0.17292 0.02903 0.04721 0.05166 14 7D+1 -0.00028 0.05999 -0.06510 0.04194 0.00090 15 7D-1 0.07597 -0.06821 0.03328 0.01951 -0.05965 16 7D+2 0.01789 0.03624 -0.13596 0.11222 0.07354 17 7D-2 0.01588 0.10719 -0.09226 0.10123 0.01565 18 8D 0 -0.44463 0.44845 -0.09959 -0.14302 -0.19024 19 8D+1 0.00449 -0.17247 0.20856 -0.11795 0.00292 20 8D-1 -0.21767 0.16638 -0.09277 -0.05800 0.19529 21 8D+2 -0.09877 -0.11383 0.43305 -0.33087 -0.24693 22 8D-2 -0.06199 -0.28785 0.29724 -0.28312 -0.04624 23 2 Cu 1S -0.00132 -0.03788 -0.00164 -0.01125 -0.37312 24 2S -0.00250 -0.04060 -0.00562 -0.03828 -0.93367 25 3S 0.01671 1.73347 -0.07419 -0.39699 -1.29140 26 4PX -0.03165 0.01135 -0.01370 0.01509 -0.00407 27 4PY -0.01867 0.02471 -0.01245 -0.02851 -0.04988 28 4PZ -0.04581 -0.01828 -0.02029 0.00557 0.02290 29 5PX 0.96003 -0.58768 0.58772 -0.39780 -0.63890 30 5PY 0.58771 -0.70173 0.45225 0.87591 1.53469 31 5PZ 1.41991 0.73961 0.80257 -0.24281 -0.16712 32 6PX -0.74078 0.13077 -0.32044 0.47859 0.78559 33 6PY -0.43391 -0.10167 -0.26349 -0.45688 -0.35116 34 6PZ -1.06765 -0.04648 -0.52018 -0.03563 -0.40537 35 7D 0 -0.28882 0.03897 -0.17884 0.00936 -0.07207 36 7D+1 0.07577 0.18902 0.02707 0.11298 -0.00712 37 7D-1 0.02742 0.21177 0.02858 -0.17764 0.01482 38 7D+2 0.08695 0.04009 -0.00249 -0.24157 -0.03627 39 7D-2 0.14445 -0.07877 0.12111 0.08784 -0.11712 40 8D 0 0.80525 -0.09224 0.51843 -0.04185 0.25915 41 8D+1 -0.20739 -0.52909 -0.08196 -0.34903 0.03192 42 8D-1 -0.08265 -0.59563 -0.08337 0.50961 -0.06605 43 8D+2 -0.23660 -0.10268 0.00481 0.70064 0.11550 44 8D-2 -0.40515 0.24457 -0.35487 -0.27195 0.43073 45 3 Cu 1S 0.04814 0.02014 0.00425 -0.03731 0.69158 46 2S 0.14905 0.03198 0.05578 -0.09521 1.41146 47 3S 0.30715 -0.17811 0.50173 -0.23504 -0.40665 48 4PX -0.01012 -0.02332 -0.00241 -0.00343 -0.00980 49 4PY 0.01328 -0.00529 0.00666 0.01059 0.00289 50 4PZ -0.00614 0.01298 -0.00705 0.01427 -0.00407 51 5PX 0.51609 0.34343 0.57678 -0.10650 0.57000 52 5PY 0.49127 -0.17530 -0.47921 -0.25488 -0.55500 53 5PZ 0.15577 -0.33990 -0.22372 -0.18238 0.51473 54 6PX -0.32738 -0.25028 -0.43924 -0.00516 -0.03696 55 6PY -0.56015 0.14288 0.38367 0.30109 0.43985 56 6PZ 0.06637 0.17670 0.47032 0.03351 -0.23357 57 7D 0 0.03524 0.19759 0.14857 0.08341 0.00466 58 7D+1 -0.07534 -0.06193 -0.05352 0.00468 -0.05464 59 7D-1 -0.04041 -0.00631 0.08759 0.04937 0.05094 60 7D+2 -0.11627 -0.10636 -0.00115 0.05546 -0.00110 61 7D-2 -0.07990 -0.01136 0.07274 0.07609 0.08271 62 8D 0 -0.08605 -0.54623 -0.47832 -0.22189 -0.00247 63 8D+1 0.19917 0.15832 0.16731 -0.01311 0.17878 64 8D-1 0.14589 -0.00687 -0.27222 -0.14667 -0.17438 65 8D+2 0.36248 0.26573 0.00453 -0.16635 -0.00850 66 8D-2 0.26531 0.01885 -0.21531 -0.21920 -0.28329 67 4 Cu 1S 0.04431 0.03359 -0.00678 0.03402 -0.07495 68 2S 0.07722 0.05693 -0.03678 0.09573 -0.22307 69 3S -0.36729 -0.89262 -0.51560 0.87402 0.38006 70 4PX -0.01057 -0.00873 0.01246 0.00118 -0.00693 71 4PY 0.03253 0.00032 -0.00401 -0.00927 0.03815 72 4PZ 0.02161 -0.00137 -0.02134 0.02600 -0.00318 73 5PX 0.06611 -0.03851 -0.25051 -0.05505 -0.10951 74 5PY -1.11276 -0.47031 0.60335 0.20587 -0.78816 75 5PZ -0.29846 0.41881 0.98936 -0.80498 -0.18111 76 6PX 0.00285 0.08057 0.44641 -0.10744 -0.25129 77 6PY 1.07325 0.07003 -0.52872 0.19986 0.50230 78 6PZ 0.66806 0.11370 -0.57368 0.24637 0.61671 79 7D 0 -0.09418 0.04056 0.21339 -0.16313 -0.05306 80 7D+1 -0.00313 0.08520 -0.04764 -0.01623 -0.02331 81 7D-1 -0.15788 -0.09340 -0.04740 0.16407 0.04655 82 7D+2 -0.10681 -0.04801 0.06834 -0.06066 -0.08005 83 7D-2 -0.11657 0.02169 0.01743 0.06823 -0.04152 84 8D 0 0.24927 -0.13632 -0.62093 0.45914 0.17038 85 8D+1 0.02004 -0.23916 0.11156 0.04012 0.08588 86 8D-1 0.46529 0.28132 0.14347 -0.48591 -0.18161 87 8D+2 0.30855 0.13476 -0.20569 0.17742 0.26447 88 8D-2 0.31800 -0.05141 -0.07010 -0.17832 0.13874 89 5 Cu 1S 0.00123 -0.03129 -0.01061 -0.07504 0.56785 90 2S 0.00543 -0.05520 -0.03021 -0.21304 1.19691 91 3S 0.02997 0.30633 -0.07349 -0.46070 1.03263 92 4PX 0.00250 0.00233 -0.00283 -0.00330 0.02170 93 4PY 0.00090 -0.01052 0.00176 0.02547 -0.01227 94 4PZ 0.00204 0.00746 -0.00351 -0.00783 -0.00971 95 5PX -0.24564 -0.06445 0.28506 0.25966 -1.03786 96 5PY -0.14002 0.19252 0.11184 -0.12989 1.24833 97 5PZ -0.31995 -0.09890 0.33461 -0.18634 0.18698 98 6PX 0.24794 -0.09626 -0.19812 -0.01658 0.08806 99 6PY 0.15643 -0.16370 -0.11657 -0.04727 -0.72828 100 6PZ 0.36126 0.17269 -0.29167 0.08217 0.24829 101 7D 0 0.10832 0.06131 -0.12877 -0.03091 0.08470 102 7D+1 -0.04204 -0.06532 0.04486 0.00752 0.02157 103 7D-1 0.02047 -0.01218 -0.01022 0.01310 -0.05175 104 7D+2 -0.06177 0.04226 0.05061 -0.04110 0.00696 105 7D-2 -0.04116 0.07672 0.03810 -0.08145 0.16746 106 8D 0 -0.29687 -0.16057 0.38607 0.06928 -0.29165 107 8D+1 0.12190 0.16905 -0.12867 0.00431 -0.06335 108 8D-1 -0.06637 0.02521 0.02572 -0.02773 0.17192 109 8D+2 0.17755 -0.11745 -0.14947 0.09294 -0.03783 110 8D-2 0.10932 -0.19878 -0.12241 0.20042 -0.57211 111 6 Cu 1S -0.04311 0.04351 0.01333 0.03048 -0.08076 112 2S -0.07239 0.08736 0.05553 0.08512 -0.23397 113 3S 0.38378 -0.72074 0.69653 0.78072 0.42739 114 4PX 0.03489 -0.00280 -0.02742 -0.01307 -0.01391 115 4PY -0.01907 -0.00098 -0.00811 -0.01992 0.03426 116 4PZ 0.01232 -0.00081 0.00351 -0.00318 -0.01375 117 5PX -0.71416 -0.07417 1.25207 0.34339 0.39780 118 5PY 0.76971 -0.49705 0.08390 0.59607 -0.47046 119 5PZ -0.56568 0.48316 0.29931 0.08212 0.54960 120 6PX 0.94255 -0.14729 -0.88663 -0.14318 -0.78841 121 6PY -0.49969 -0.01169 0.28101 0.02011 0.16129 122 6PZ 0.68350 -0.27121 -0.01856 -0.07761 -0.16475 123 7D 0 0.11269 -0.03774 0.10299 0.10260 -0.03216 124 7D+1 0.06257 0.01893 0.03109 0.05177 0.03307 125 7D-1 0.05109 -0.05662 -0.06512 -0.09042 -0.05730 126 7D+2 0.19548 -0.07498 -0.07762 0.07044 -0.00459 127 7D-2 0.06752 0.05446 -0.22971 -0.13525 -0.09384 128 8D 0 -0.32708 0.13025 -0.27309 -0.28516 0.10768 129 8D+1 -0.18387 -0.04663 -0.08051 -0.16432 -0.11931 130 8D-1 -0.15751 0.15198 0.19367 0.24544 0.18921 131 8D+2 -0.55259 0.22256 0.21129 -0.20666 -0.01078 132 8D-2 -0.16587 -0.16767 0.68204 0.39054 0.32109 133 7 Cu 1S -0.00094 -0.04479 -0.00416 -0.05193 0.13076 134 2S -0.00398 -0.06063 -0.01094 -0.13768 0.20814 135 3S -0.01935 0.14436 -0.00420 -0.23413 -0.53489 136 4PX 0.00252 0.01200 0.02372 0.01180 0.01553 137 4PY 0.00077 -0.01401 0.01538 0.00168 -0.01194 138 4PZ 0.00258 0.00031 0.03278 -0.01385 -0.00534 139 5PX 0.15644 -0.47184 -0.65406 -0.39428 -0.19107 140 5PY 0.13610 0.19262 -0.39427 0.27398 -0.09494 141 5PZ 0.26114 0.17461 -0.92724 0.31809 0.18314 142 6PX -0.00902 0.31906 0.92138 0.09408 -0.20516 143 6PY -0.02218 -0.24378 0.57482 -0.08704 0.33015 144 6PZ -0.00953 0.01739 1.32336 -0.24722 0.02827 145 7D 0 0.02324 -0.12008 -0.17876 -0.02714 0.04346 146 7D+1 -0.04022 -0.21625 0.05815 -0.18749 0.07206 147 7D-1 0.04770 -0.03481 -0.02454 -0.04232 0.03935 148 7D+2 -0.04869 0.03834 0.09082 0.05531 0.01230 149 7D-2 0.00165 -0.10569 0.07692 -0.03587 0.03395 150 8D 0 -0.06183 0.34387 0.51874 0.09017 -0.14268 151 8D+1 0.11074 0.64679 -0.16326 0.55236 -0.21243 152 8D-1 -0.13120 0.11456 0.06012 0.12823 -0.10717 153 8D+2 0.13387 -0.11881 -0.25307 -0.15416 -0.03957 154 8D-2 -0.00419 0.28799 -0.22552 0.11985 -0.12768 155 8 C 1S 0.00002 -0.00210 -0.00293 -0.02795 0.00209 156 2S -0.00310 0.11994 0.01919 0.25269 0.16990 157 3S 0.00446 -0.49930 -0.01183 -0.27537 -0.43215 158 4PX -0.00567 -0.00644 -0.08168 0.07533 0.03242 159 4PY -0.00567 0.02229 -0.02919 0.26223 -0.04084 160 4PZ -0.00997 -0.01179 -0.13859 -0.14100 -0.00984 161 5PX -0.06807 -0.00109 0.02112 0.00967 -0.09195 162 5PY -0.03893 -0.17108 0.00519 -0.07082 -0.07843 163 5PZ -0.09778 0.07757 0.02902 0.01330 0.08558 164 9 O 1S 0.00007 0.00973 0.00007 0.00061 -0.00521 165 2S -0.00139 -0.12347 -0.00458 -0.05981 0.12698 166 3S 0.00159 0.16772 0.01224 0.18461 -0.17937 167 4PX 0.00267 0.00472 0.00692 0.00329 0.00710 168 4PY 0.00285 -0.01343 0.00508 0.03032 0.02076 169 4PZ 0.00519 0.00011 0.00963 -0.01671 -0.01613 170 5PX -0.02108 -0.00699 0.01928 -0.00842 -0.03178 171 5PY -0.01531 0.06030 0.02320 0.10976 -0.12268 172 5PZ -0.03407 -0.00612 0.02376 -0.03875 0.08263 166 167 168 169 170 V V V V V EIGENVALUES -- 1.76699 1.94149 1.97401 2.13632 2.74138 1 1 Cu 1S 0.01677 -0.22497 0.99514 0.50236 -0.44566 2 2S 0.00801 -0.49532 2.00387 0.96170 -0.79310 3 3S -0.16994 -0.65606 -1.45119 -2.02216 -1.20626 4 4PX 0.00182 -0.00904 -0.00106 0.00841 0.00750 5 4PY -0.00345 -0.01044 0.00976 -0.00550 0.01441 6 4PZ -0.00062 -0.01307 0.00413 -0.00852 0.00981 7 5PX 0.10998 0.32449 -0.51421 -0.08511 0.08846 8 5PY 0.04244 0.68856 -1.10996 -0.33600 0.27209 9 5PZ 0.03545 0.28765 -0.55195 0.03329 0.29164 10 6PX 0.17151 0.01596 0.24449 0.36068 -0.33345 11 6PY 0.02004 -0.18590 0.33796 0.04148 0.73539 12 6PZ 0.06901 0.13011 -0.14144 0.37360 -0.07850 13 7D 0 -0.02019 -0.06236 0.04348 -0.01819 -0.02105 14 7D+1 -0.00115 0.06662 -0.03332 -0.02254 -0.01074 15 7D-1 0.00641 0.02861 -0.07028 -0.00157 -0.01491 16 7D+2 -0.03617 0.02043 0.04776 0.00741 -0.04577 17 7D-2 -0.00922 0.05910 -0.02774 -0.01560 -0.02532 18 8D 0 0.06272 0.21380 -0.16999 0.05712 0.06990 19 8D+1 -0.00224 -0.22779 0.12802 0.07926 0.03260 20 8D-1 -0.02053 -0.10032 0.25410 0.01217 0.03889 21 8D+2 0.11592 -0.05322 -0.16657 -0.03367 0.17360 22 8D-2 0.02648 -0.19294 0.11229 0.04678 0.08351 23 2 Cu 1S -0.34852 -0.76076 0.01914 -0.49758 -1.24102 24 2S -0.77038 -1.59051 0.04095 -0.87214 -2.25071 25 3S -0.11986 0.03789 0.02260 3.74226 4.78300 26 4PX -0.00394 -0.02420 0.00883 -0.02391 0.03797 27 4PY -0.01465 -0.00005 0.00402 0.04958 0.01599 28 4PZ 0.00911 0.01753 0.01018 -0.00495 -0.03406 29 5PX 0.07655 0.60670 -0.31545 0.67132 -0.39786 30 5PY 0.54445 0.92145 -0.19617 -1.05012 0.26773 31 5PZ -0.26944 -0.86062 -0.37943 -0.02591 0.16173 32 6PX -0.04393 -1.06584 0.05735 -1.79779 1.29312 33 6PY -0.17599 0.64271 -0.07546 0.37393 -2.31997 34 6PZ 0.11924 0.47614 -0.05228 1.05369 0.05773 35 7D 0 -0.01618 -0.00564 0.01671 0.05709 -0.03218 36 7D+1 -0.01676 -0.08926 -0.02169 -0.00351 -0.00650 37 7D-1 -0.02749 -0.03515 0.03311 -0.00752 -0.02706 38 7D+2 -0.02201 0.02928 -0.03777 0.04195 -0.04146 39 7D-2 -0.00638 0.01709 0.00512 0.09330 -0.02874 40 8D 0 0.06857 0.03634 -0.05940 -0.20087 0.12812 41 8D+1 0.07891 0.33115 0.07950 0.02134 0.03630 42 8D-1 0.08945 0.13132 -0.12411 0.03134 0.10589 43 8D+2 0.06506 -0.09675 0.13792 -0.14970 0.15597 44 8D-2 0.04394 -0.04014 -0.02131 -0.33099 0.11731 45 3 Cu 1S 0.02505 -0.32737 -0.95947 0.52506 -0.36730 46 2S 0.02780 -0.70331 -1.92646 1.00282 -0.65011 47 3S -0.12613 -0.50695 1.51396 -2.14197 -1.39174 48 4PX 0.00184 0.01132 0.00575 0.01347 -0.00830 49 4PY -0.00265 0.00044 -0.00590 -0.00331 0.00285 50 4PZ -0.00026 0.01624 0.00286 -0.00145 -0.01371 51 5PX 0.02127 -0.39477 -0.56303 0.03690 -0.27771 52 5PY -0.03079 0.31286 0.36185 -0.24187 0.00184 53 5PZ -0.08526 -0.81702 -1.02958 0.23714 -0.25485 54 6PX 0.01530 -0.03888 -0.11205 -0.15558 -0.32378 55 6PY -0.08408 -0.22915 -0.21360 -0.28298 0.77004 56 6PZ -0.18082 0.08993 0.33737 -0.42183 -0.06166 57 7D 0 -0.01180 0.10967 0.03361 -0.01001 -0.03360 58 7D+1 0.01308 0.03293 0.06488 -0.02445 0.00295 59 7D-1 -0.02392 0.00594 -0.03481 -0.00320 -0.03173 60 7D+2 -0.01427 -0.02614 0.00598 0.00439 -0.02864 61 7D-2 -0.02512 -0.03034 -0.05288 -0.02193 -0.02538 62 8D 0 0.03555 -0.36692 -0.14428 0.03143 0.11673 63 8D+1 -0.04607 -0.12326 -0.23203 0.09103 -0.02742 64 8D-1 0.07494 -0.01323 0.12432 0.00905 0.11754 65 8D+2 0.04772 0.09381 -0.01699 -0.01634 0.09503 66 8D-2 0.07681 0.11182 0.19187 0.06422 0.08927 67 4 Cu 1S 0.23395 -0.03987 -0.41504 0.13093 0.45183 68 2S 0.53160 -0.05060 -0.83937 0.27732 0.81097 69 3S -0.86721 1.43431 0.45743 -0.47595 -1.50162 70 4PX -0.00273 0.00674 -0.00162 -0.02024 -0.01190 71 4PY -0.00208 -0.00460 0.02784 -0.01398 -0.06676 72 4PZ 0.00229 0.00405 -0.00705 0.03828 0.00177 73 5PX -0.09104 -0.10036 0.03332 -0.08618 -0.15463 74 5PY -0.29864 1.11358 -0.71029 -1.24937 0.20856 75 5PZ 0.01992 -0.19945 -0.15131 -0.39204 -0.07522 76 6PX -0.05801 -0.03763 0.24938 -0.07794 0.30337 77 6PY -0.20337 -0.09923 0.67437 0.35144 0.52875 78 6PZ 0.09249 -0.35739 -0.13606 0.23399 0.59534 79 7D 0 0.01971 -0.01773 -0.03085 -0.02961 0.00041 80 7D+1 0.00604 -0.01287 -0.00602 0.02170 -0.00783 81 7D-1 0.03046 0.03321 -0.00415 -0.02573 -0.00021 82 7D+2 0.06018 0.03737 -0.10260 -0.00572 0.00712 83 7D-2 -0.01995 0.05286 -0.02529 -0.02301 0.00757 84 8D 0 -0.09870 0.07912 0.12321 0.04573 -0.02564 85 8D+1 -0.01240 0.04885 0.03141 -0.07144 0.03359 86 8D-1 -0.10895 -0.12298 0.01421 0.11619 0.02165 87 8D+2 -0.25590 -0.12911 0.37590 -0.02325 -0.05316 88 8D-2 0.11208 -0.20298 0.08585 0.14849 0.01855 89 5 Cu 1S 0.02129 -0.03451 0.00260 -1.36956 0.36368 90 2S 0.08347 -0.00448 0.00363 -2.56566 0.72352 91 3S 0.90435 0.71619 -0.02456 2.62813 -2.16338 92 4PX 0.01308 0.01804 -0.00504 0.03134 -0.00404 93 4PY 0.00224 -0.01105 -0.00191 -0.00756 0.00789 94 4PZ -0.00979 -0.00851 -0.00654 -0.01799 -0.00004 95 5PX -0.36611 -0.45508 0.08420 0.57443 -0.14333 96 5PY 0.30910 0.18873 0.04108 -0.48404 0.02167 97 5PZ 0.11917 0.24011 0.08953 -0.20773 0.08440 98 6PX -0.13103 0.27550 -0.25574 -0.16939 0.02355 99 6PY 0.06070 0.24708 -0.16998 0.28458 -0.81739 100 6PZ 0.06496 -0.34611 -0.31770 0.02638 0.38003 101 7D 0 0.02753 0.03214 -0.00965 -0.01053 0.03414 102 7D+1 0.01192 0.03614 0.01422 -0.02303 0.01146 103 7D-1 -0.01035 -0.00250 -0.02008 0.00972 0.00937 104 7D+2 0.00278 0.00059 0.02132 0.01454 0.02517 105 7D-2 0.04794 0.05117 -0.00577 -0.02424 0.04848 106 8D 0 -0.09244 -0.10184 0.02344 0.06238 -0.13273 107 8D+1 -0.03054 -0.12303 -0.04235 0.10588 -0.04366 108 8D-1 0.04939 0.00633 0.06426 -0.03304 -0.03156 109 8D+2 -0.00493 0.00399 -0.06550 -0.04835 -0.09465 110 8D-2 -0.17212 -0.16025 0.02019 0.12353 -0.19133 111 6 Cu 1S 0.21565 0.00491 0.44539 0.14185 0.51162 112 2S 0.49433 0.03346 0.89480 0.29820 0.92544 113 3S -0.82589 1.21893 -0.70204 -0.50380 -1.57698 114 4PX -0.00181 0.00168 0.00418 -0.03466 0.01613 115 4PY -0.00271 -0.00865 -0.02654 -0.02227 -0.04738 116 4PZ 0.00329 -0.00143 0.01327 0.01471 0.04138 117 5PX 0.05391 -0.31883 -0.31675 0.69576 -0.01832 118 5PY -0.21126 0.99252 0.38285 -0.76397 0.17444 119 5PZ 0.22293 -0.53174 -0.30764 0.81412 0.17846 120 6PX -0.01204 0.25716 -0.04531 -0.33717 -0.56263 121 6PY -0.19106 0.07815 -0.53412 0.17789 0.03813 122 6PZ 0.15693 0.19954 0.49123 -0.19514 -0.80356 123 7D 0 0.00573 0.06633 0.03826 -0.00675 0.00001 124 7D+1 -0.00748 -0.01538 -0.03679 -0.00762 -0.00854 125 7D-1 0.05768 0.00799 0.06836 0.01032 -0.00218 126 7D+2 0.03779 0.04081 0.04067 -0.04238 0.00855 127 7D-2 -0.00090 0.00265 0.04231 -0.01736 0.00129 128 8D 0 0.00970 -0.25227 -0.12979 0.08835 0.04163 129 8D+1 0.04935 0.05468 0.12882 0.05389 0.05705 130 8D-1 -0.25616 -0.01522 -0.26516 -0.10482 -0.03523 131 8D+2 -0.15729 -0.14662 -0.14719 0.13880 -0.03112 132 8D-2 -0.00229 -0.00318 -0.16115 0.03098 -0.01345 133 7 Cu 1S -0.06132 1.20532 -0.07797 -0.06779 -1.01284 134 2S -0.08541 2.41042 -0.15366 -0.11235 -1.74065 135 3S 1.46405 -2.28421 0.19174 -0.06407 4.64763 136 4PX -0.01461 -0.00327 0.02163 -0.00098 -0.05499 137 4PY 0.01214 -0.00750 0.01420 0.00788 0.02422 138 4PZ 0.00418 0.00903 0.03169 -0.00374 0.02481 139 5PX 0.43684 0.80343 -0.86061 0.06398 0.50649 140 5PY -0.06428 0.45347 -0.53691 -0.06060 -0.24479 141 5PZ -0.23912 -0.86922 -1.16770 -0.00980 -0.19684 142 6PX 0.10972 -0.64890 0.75434 0.07023 0.98790 143 6PY 0.07061 0.01881 0.42762 0.07874 -0.64278 144 6PZ -0.11820 0.52430 0.99398 -0.13169 -0.45750 145 7D 0 0.00593 -0.06698 -0.12531 0.02307 0.00300 146 7D+1 0.03874 0.04817 0.03713 0.04397 0.01194 147 7D-1 -0.01087 -0.02798 0.00549 0.01277 -0.00248 148 7D+2 -0.03784 -0.09887 0.05163 -0.00649 -0.01322 149 7D-2 0.01078 -0.07216 0.06445 0.02218 0.00247 150 8D 0 -0.01021 0.24683 0.43947 -0.07517 -0.00960 151 8D+1 -0.12856 -0.15890 -0.12803 -0.16411 -0.03933 152 8D-1 0.04121 0.10673 -0.02412 -0.05070 0.00525 153 8D+2 0.13613 0.35736 -0.17784 0.02815 0.04301 154 8D-2 -0.02417 0.26466 -0.22937 -0.06426 -0.00451 155 8 C 1S -0.00527 -0.00738 0.00055 0.01650 0.00364 156 2S 0.14958 -0.22464 0.01749 0.74832 0.30273 157 3S -2.90446 1.15581 -0.08555 -2.13024 0.30907 158 4PX 0.03861 0.00890 -0.00465 0.02919 -0.07004 159 4PY 0.34387 -0.00097 0.00049 -0.01208 0.04037 160 4PZ -0.16631 -0.00438 -0.01292 -0.01678 0.02562 161 5PX -0.02900 -0.02219 0.28368 -0.58023 0.21843 162 5PY 0.74140 0.18012 0.15588 -0.89093 -1.80250 163 5PZ -0.28599 -0.02808 0.44384 0.81573 0.71710 164 9 O 1S 0.07964 -0.01083 0.00071 -0.00484 -0.01320 165 2S -1.90714 0.23652 -0.01851 0.24340 0.73722 166 3S 3.66543 -0.47706 0.03774 -0.47601 -1.87371 167 4PX -0.01581 -0.02514 0.05653 -0.05952 0.03001 168 4PY -0.01148 0.02225 0.03328 -0.01001 -0.03890 169 4PZ 0.01135 0.01682 0.08252 0.04872 0.00851 170 5PX 0.18649 0.06013 -0.21152 0.21915 -0.17879 171 5PY 0.99437 -0.15904 -0.11357 -0.03944 -0.18483 172 5PZ -0.51665 -0.00843 -0.31879 -0.15401 0.13765 171 172 V V EIGENVALUES -- 3.33703 6.48857 1 1 Cu 1S -0.64241 -0.26150 2 2S -1.09818 -0.36316 3 3S 1.69656 -2.44691 4 4PX 0.00883 0.00912 5 4PY 0.03268 0.01359 6 4PZ 0.01609 0.00274 7 5PX -0.30765 -0.28921 8 5PY 0.15993 0.15799 9 5PZ -0.10486 0.38648 10 6PX 0.34717 0.56801 11 6PY -0.06370 0.33390 12 6PZ 0.33580 0.87588 13 7D 0 0.00761 0.01437 14 7D+1 -0.00157 -0.00440 15 7D-1 -0.00684 -0.00877 16 7D+2 0.03381 0.03105 17 7D-2 -0.01355 -0.00947 18 8D 0 -0.02344 -0.06678 19 8D+1 0.00701 0.02038 20 8D-1 0.01816 0.02992 21 8D+2 -0.11378 -0.13217 22 8D-2 0.06142 0.04620 23 2 Cu 1S 0.05608 -1.00467 24 2S 0.09468 -1.53063 25 3S -0.37191 7.97877 26 4PX -0.02081 0.03195 27 4PY -0.01426 0.06552 28 4PZ -0.02551 -0.04951 29 5PX -0.07338 -0.45721 30 5PY -0.00607 -1.24497 31 5PZ -0.13883 0.82105 32 6PX -0.27272 -1.33953 33 6PY -0.03566 -0.45235 34 6PZ -0.35397 1.05270 35 7D 0 -0.02487 0.00659 36 7D+1 0.00491 0.01216 37 7D-1 0.00566 0.01986 38 7D+2 0.00544 0.01294 39 7D-2 0.01373 -0.00265 40 8D 0 0.07573 -0.03605 41 8D+1 -0.02090 -0.06309 42 8D-1 -0.01033 -0.09004 43 8D+2 -0.02354 -0.05706 44 8D-2 -0.03802 0.00383 45 3 Cu 1S 0.67238 -0.25852 46 2S 1.15012 -0.36162 47 3S -1.45572 -2.51584 48 4PX 0.02075 -0.00244 49 4PY -0.01418 0.00576 50 4PZ 0.02898 -0.01451 51 5PX 0.14458 -0.50739 52 5PY -0.29609 0.03044 53 5PZ -0.16167 0.03997 54 6PX 0.15520 -0.61964 55 6PY 0.29783 -0.37921 56 6PZ 0.34492 -0.79966 57 7D 0 0.00516 -0.00448 58 7D+1 0.02084 -0.01895 59 7D-1 -0.02831 0.02508 60 7D+2 -0.00541 0.00929 61 7D-2 -0.00448 0.01268 62 8D 0 -0.02795 0.02403 63 8D+1 -0.06886 0.07619 64 8D-1 0.10045 -0.10989 65 8D+2 0.01974 -0.04645 66 8D-2 0.00322 -0.05153 67 4 Cu 1S -1.33923 -1.96955 68 2S -2.41254 -3.24186 69 3S 1.70296 3.93084 70 4PX 0.00353 0.05419 71 4PY -0.02330 0.03090 72 4PZ 0.00300 0.05250 73 5PX 0.94281 0.43725 74 5PY 2.26838 0.78267 75 5PZ 0.00783 0.10673 76 6PX -0.85095 -0.61703 77 6PY -1.12444 -0.58584 78 6PZ -0.65212 -1.45983 79 7D 0 -0.01816 -0.00934 80 7D+1 0.01005 0.00964 81 7D-1 -0.01718 0.00929 82 7D+2 -0.02098 -0.00610 83 7D-2 0.06625 0.01381 84 8D 0 0.10592 0.07869 85 8D+1 -0.03688 -0.06830 86 8D-1 0.07732 -0.05517 87 8D+2 0.13639 0.07293 88 8D-2 -0.30244 -0.12274 89 5 Cu 1S 0.00630 -0.25370 90 2S 0.01153 -0.45022 91 3S 0.19062 -5.05746 92 4PX 0.00547 -0.01254 93 4PY 0.00275 -0.00467 94 4PZ 0.00672 0.01056 95 5PX -0.15264 0.88859 96 5PY -0.05105 -0.38075 97 5PZ -0.15012 -0.44568 98 6PX 0.24087 1.09854 99 6PY 0.20815 0.22876 100 6PZ 0.36992 -0.83157 101 7D 0 -0.02492 0.00100 102 7D+1 -0.00471 -0.00187 103 7D-1 0.01987 -0.00521 104 7D+2 -0.00924 -0.00137 105 7D-2 0.01901 0.00636 106 8D 0 0.09122 0.00195 107 8D+1 0.02111 0.00987 108 8D-1 -0.07971 0.01288 109 8D+2 0.04018 0.00157 110 8D-2 -0.07303 -0.01134 111 6 Cu 1S 1.34009 -1.91002 112 2S 2.41160 -3.13939 113 3S -1.75836 3.99848 114 4PX -0.00643 -0.03225 115 4PY 0.02572 -0.02261 116 4PZ -0.01111 -0.07074 117 5PX 0.38685 -0.17031 118 5PY -1.41352 0.37313 119 5PZ 1.93095 -0.69440 120 6PX -0.52753 1.15388 121 6PY 0.20165 0.53380 122 6PZ -1.37736 1.07645 123 7D 0 -0.04792 0.01555 124 7D+1 -0.00750 0.01220 125 7D-1 0.04396 -0.00506 126 7D+2 0.02267 -0.00097 127 7D-2 -0.02246 -0.00452 128 8D 0 0.20859 -0.12234 129 8D+1 0.04395 -0.09405 130 8D-1 -0.23528 0.07335 131 8D+2 -0.11832 0.02545 132 8D-2 0.08111 0.02908 133 7 Cu 1S 0.04244 -0.76525 134 2S 0.06972 -1.31763 135 3S -0.13978 -1.25360 136 4PX -0.00979 -0.01947 137 4PY -0.00873 -0.01564 138 4PZ -0.01993 0.02023 139 5PX -0.00078 -0.56074 140 5PY 0.02073 0.49889 141 5PZ 0.03557 0.14897 142 6PX -0.32927 -0.19245 143 6PY -0.18239 0.49320 144 6PZ -0.40640 -0.05444 145 7D 0 0.00686 -0.01050 146 7D+1 -0.00373 -0.00516 147 7D-1 0.00231 -0.01020 148 7D+2 -0.00352 -0.01127 149 7D-2 -0.00378 -0.00813 150 8D 0 -0.01482 0.04157 151 8D+1 0.01287 0.03450 152 8D-1 -0.01211 0.03636 153 8D+2 0.01335 0.03000 154 8D-2 0.00675 0.03310 155 8 C 1S -0.00043 -0.01444 156 2S -0.01476 -0.38888 157 3S 0.01522 0.40333 158 4PX -0.05599 -0.04528 159 4PY -0.02812 -0.05297 160 4PZ -0.09500 0.05316 161 5PX 1.73270 0.73705 162 5PY 1.14039 2.32689 163 5PZ 2.46836 -1.39985 164 9 O 1S 0.00031 -0.00308 165 2S -0.04530 -0.51571 166 3S 0.12696 1.68596 167 4PX 0.14097 0.04482 168 4PY 0.08844 0.02300 169 4PZ 0.20235 -0.03817 170 5PX -0.67803 -0.17985 171 5PY -0.39292 0.13945 172 5PZ -0.99847 0.05534 ALPHA DENSITY MATRIX. 1 2 3 4 5 1 1 Cu 1S 1.00564 2 2S 0.00972 0.20929 3 3S 0.00371 0.11234 0.18388 4 4PX 0.00107 0.00757 -0.00488 0.99601 5 4PY 0.00245 0.01580 -0.02610 0.00022 0.99615 6 4PZ 0.00158 0.01210 -0.02444 0.00008 0.00041 7 5PX -0.00037 -0.01071 -0.01784 0.01731 0.00015 8 5PY -0.00073 -0.00892 -0.03447 0.00016 0.02027 9 5PZ -0.00134 -0.01611 -0.03458 0.00047 0.00195 10 6PX 0.00013 0.00690 -0.00151 -0.00821 0.00143 11 6PY -0.00082 0.00549 -0.01256 0.00298 -0.00275 12 6PZ 0.00044 0.00777 -0.00654 0.00033 0.00325 13 7D 0 0.00076 0.00277 0.03358 -0.00042 -0.00165 14 7D+1 0.00007 -0.00332 -0.04630 -0.00029 -0.00026 15 7D-1 -0.00101 -0.01643 -0.10778 0.00050 -0.00005 16 7D+2 0.00010 0.00244 0.04374 0.00209 -0.00115 17 7D-2 0.00021 -0.00587 -0.00675 0.00039 -0.00058 18 8D 0 0.00043 0.00046 0.01177 -0.00014 -0.00052 19 8D+1 -0.00003 0.00049 -0.01443 -0.00034 0.00003 20 8D-1 -0.00026 -0.00242 -0.03430 0.00033 -0.00049 21 8D+2 0.00009 -0.00100 0.01406 0.00073 -0.00014 22 8D-2 0.00009 -0.00095 -0.00167 -0.00016 -0.00043 23 2 Cu 1S -0.00095 -0.00339 -0.00597 0.00012 0.00054 24 2S -0.00305 0.05073 0.01762 -0.00073 0.00741 25 3S -0.00291 -0.05051 -0.08261 -0.00431 0.00655 26 4PX 0.00016 -0.00165 -0.00134 0.00107 -0.00001 27 4PY -0.00029 -0.00895 -0.00097 -0.00076 0.00009 28 4PZ -0.00209 -0.02622 -0.01868 -0.00067 -0.00071 29 5PX 0.00078 0.01232 0.01115 -0.00456 0.00056 30 5PY 0.00017 0.02844 0.01445 0.00246 -0.00005 31 5PZ -0.00159 0.05006 -0.00329 0.00160 0.00492 32 6PX -0.00012 0.00752 -0.00029 -0.00280 0.00422 33 6PY 0.00045 0.01159 -0.00272 -0.00014 -0.00065 34 6PZ 0.00067 -0.00514 -0.01289 -0.00576 -0.00473 35 7D 0 -0.00114 -0.00129 0.03921 -0.00114 0.00806 36 7D+1 0.00166 0.01953 0.03797 -0.00738 -0.00001 37 7D-1 0.00220 0.02239 0.10291 0.00015 -0.00236 38 7D+2 -0.00050 -0.00477 -0.03293 -0.00091 0.00164 39 7D-2 0.00001 0.00422 0.00863 -0.00473 0.00080 40 8D 0 -0.00038 -0.00054 0.01316 0.00002 0.00251 41 8D+1 0.00053 0.00582 0.01239 -0.00275 -0.00002 42 8D-1 0.00079 0.00810 0.03602 0.00018 -0.00133 43 8D+2 -0.00023 -0.00275 -0.01226 -0.00041 0.00075 44 8D-2 0.00001 0.00132 0.00291 -0.00187 0.00029 45 3 Cu 1S 0.00037 -0.00143 -0.00058 -0.00036 -0.00032 46 2S -0.00140 -0.07138 -0.02149 0.00358 0.00008 47 3S -0.00061 -0.02226 0.00142 -0.00508 0.00406 48 4PX 0.00064 0.00130 0.00210 0.00030 -0.00012 49 4PY 0.00029 -0.00126 0.00861 0.00000 -0.00041 50 4PZ 0.00065 -0.00324 0.00376 -0.00079 -0.00023 51 5PX 0.00025 0.00711 0.00296 -0.00191 -0.00002 52 5PY -0.00018 -0.00089 -0.00268 -0.00085 0.00150 53 5PZ 0.00060 0.01903 0.01195 -0.00047 0.00049 54 6PX 0.00037 0.00793 0.01131 -0.00503 0.00108 55 6PY 0.00033 0.00244 0.00345 -0.00031 -0.00171 56 6PZ 0.00032 0.01963 0.01391 0.00134 -0.00040 57 7D 0 -0.00033 -0.01496 0.01446 -0.00140 -0.00007 58 7D+1 -0.00156 -0.01101 -0.07958 0.00055 0.00032 59 7D-1 -0.00104 -0.00638 -0.03782 0.00130 -0.00115 60 7D+2 0.00039 -0.00184 0.05890 0.00149 -0.00085 61 7D-2 -0.00060 -0.00703 -0.03549 0.00005 -0.00100 62 8D 0 -0.00003 -0.00634 0.00452 -0.00053 0.00005 63 8D+1 -0.00041 -0.00538 -0.02801 -0.00008 -0.00021 64 8D-1 -0.00026 -0.00199 -0.01299 0.00001 -0.00046 65 8D+2 0.00013 -0.00091 0.01991 0.00052 -0.00012 66 8D-2 -0.00015 -0.00216 -0.01172 -0.00006 -0.00036 67 4 Cu 1S -0.00140 -0.00338 -0.00289 0.00050 0.00080 68 2S -0.00360 0.05282 0.02451 0.00127 0.01028 69 3S -0.00358 -0.02171 -0.06540 -0.00773 0.02789 70 4PX 0.00052 0.00458 0.00380 0.00082 -0.00004 71 4PY -0.00206 -0.02998 -0.01584 -0.00076 0.00104 72 4PZ -0.00009 -0.00010 0.00014 -0.00081 0.00047 73 5PX 0.00091 -0.01123 -0.00078 -0.00484 -0.00051 74 5PY 0.00077 0.06526 0.00304 0.00069 0.00336 75 5PZ 0.00031 0.00094 0.00291 0.00346 -0.00016 76 6PX -0.00074 -0.00346 -0.00793 0.00543 -0.00379 77 6PY -0.00262 -0.03135 -0.02969 -0.00073 0.01114 78 6PZ -0.00055 0.00077 0.00102 0.00119 -0.00120 79 7D 0 0.00030 -0.01425 -0.02954 0.00263 -0.00584 80 7D+1 -0.00083 -0.00504 -0.01278 -0.00280 -0.00007 81 7D-1 0.00158 0.01831 0.07214 -0.00089 0.00672 82 7D+2 -0.00105 -0.03228 -0.08624 0.00431 -0.01012 83 7D-2 0.00124 0.02037 -0.00851 -0.00788 -0.00697 84 8D 0 0.00001 -0.00401 -0.00982 0.00020 0.00032 85 8D+1 -0.00028 -0.00035 -0.00410 -0.00091 -0.00009 86 8D-1 0.00058 0.00674 0.02488 -0.00025 0.00151 87 8D+2 -0.00067 -0.01071 -0.02927 0.00083 0.00016 88 8D-2 0.00011 0.00678 -0.00285 -0.00289 -0.00101 89 5 Cu 1S 0.00058 -0.00018 0.00051 0.00043 -0.00054 90 2S -0.00002 -0.02125 0.00439 -0.00715 0.00119 91 3S 0.00044 0.00757 0.02094 0.00252 -0.00469 92 4PX -0.00070 -0.00192 -0.00117 -0.00021 0.00001 93 4PY 0.00071 -0.00205 0.00444 0.00017 -0.00042 94 4PZ 0.00100 -0.00108 0.00731 0.00012 -0.00053 95 5PX -0.00026 -0.00266 -0.00743 -0.00095 0.00087 96 5PY -0.00010 0.00534 0.00208 0.00069 -0.00015 97 5PZ 0.00016 0.00283 0.00165 0.00133 -0.00091 98 6PX 0.00037 -0.00523 0.00078 -0.00111 0.00025 99 6PY 0.00085 0.00535 0.01176 0.00324 -0.00441 100 6PZ 0.00024 0.00947 0.01179 0.00189 0.00115 101 7D 0 -0.00004 0.00084 0.03079 -0.00048 -0.00042 102 7D+1 0.00065 0.01044 0.03192 0.00022 -0.00004 103 7D-1 -0.00314 -0.01594 -0.09419 -0.00101 0.00174 104 7D+2 0.00108 0.00809 0.05881 0.00080 0.00041 105 7D-2 0.00064 0.00905 -0.00583 0.00070 -0.00035 106 8D 0 -0.00001 0.00031 0.01011 0.00013 -0.00034 107 8D+1 0.00013 0.00421 0.01107 0.00018 0.00026 108 8D-1 -0.00100 -0.00569 -0.03164 -0.00040 0.00031 109 8D+2 0.00037 0.00276 0.02016 0.00019 0.00010 110 8D-2 0.00020 0.00449 -0.00136 0.00038 -0.00011 111 6 Cu 1S 0.00050 0.00158 -0.00045 -0.00008 -0.00162 112 2S 0.00026 -0.01741 0.01551 0.00043 -0.00654 113 3S 0.00132 0.01845 0.02401 -0.00083 -0.01098 114 4PX 0.00041 0.00101 0.00307 0.00115 -0.00040 115 4PY 0.00092 0.00437 0.00889 -0.00022 -0.00106 116 4PZ 0.00015 -0.00668 0.00366 -0.00058 -0.00001 117 5PX 0.00021 -0.00283 0.00460 -0.00292 -0.00089 118 5PY -0.00078 -0.02145 -0.00030 -0.00009 0.00161 119 5PZ 0.00023 0.02224 0.00663 0.00170 -0.00326 120 6PX 0.00029 -0.00141 0.00334 0.00152 -0.00153 121 6PY 0.00109 0.02546 0.01775 -0.00136 -0.00404 122 6PZ -0.00105 -0.02129 -0.00895 -0.00141 0.00410 123 7D 0 -0.00046 0.00459 0.01711 -0.00082 0.00060 124 7D+1 -0.00026 0.00936 -0.02662 0.00017 -0.00145 125 7D-1 -0.00204 -0.02125 -0.02049 0.00064 0.00000 126 7D+2 0.00179 0.01376 0.03068 0.00098 -0.00134 127 7D-2 -0.00083 -0.01267 0.00739 0.00152 0.00049 128 8D 0 -0.00019 0.00259 0.00559 -0.00007 -0.00006 129 8D+1 -0.00006 0.00142 -0.00958 0.00009 -0.00089 130 8D-1 -0.00064 -0.00855 -0.00838 0.00006 -0.00004 131 8D+2 0.00054 0.00491 0.01048 0.00042 -0.00031 132 8D-2 -0.00025 -0.00522 0.00186 0.00079 0.00023 133 7 Cu 1S -0.00101 -0.00312 -0.00261 0.00047 0.00074 134 2S -0.00279 0.08566 0.03238 0.00806 0.00656 135 3S -0.00102 -0.01316 -0.06130 0.01971 0.00469 136 4PX -0.00204 -0.01998 -0.01330 0.00071 -0.00046 137 4PY -0.00050 -0.00815 -0.00285 0.00088 -0.00014 138 4PZ -0.00078 -0.01331 -0.00723 0.00109 0.00008 139 5PX -0.00039 0.03321 -0.00540 0.00006 0.00323 140 5PY -0.00006 0.02119 0.00349 0.00061 0.00081 141 5PZ 0.00052 0.03873 0.01757 -0.00156 0.00271 142 6PX -0.00031 -0.00951 -0.01618 0.00899 -0.00060 143 6PY -0.00059 -0.00179 -0.00879 -0.00284 0.00503 144 6PZ -0.00064 0.00746 -0.00841 0.00236 -0.00181 145 7D 0 0.00129 0.01257 -0.01091 -0.00259 -0.00124 146 7D+1 0.00118 0.02060 0.08928 0.00776 0.00698 147 7D-1 0.00127 0.01440 0.07184 0.00688 0.00060 148 7D+2 -0.00101 -0.00588 0.00914 0.00141 0.00788 149 7D-2 0.00106 0.01480 0.08042 0.00975 0.00025 150 8D 0 0.00022 0.00455 -0.00365 0.00065 0.00010 151 8D+1 0.00055 0.00603 0.03058 0.00070 0.00167 152 8D-1 0.00051 0.00621 0.02438 0.00156 -0.00024 153 8D+2 -0.00019 -0.00171 0.00280 -0.00121 0.00215 154 8D-2 0.00062 0.00571 0.02779 0.00101 -0.00093 155 8 C 1S 0.00005 0.00684 -0.00804 -0.00035 0.00011 156 2S 0.00021 -0.01286 0.01519 0.00100 -0.00050 157 3S 0.00173 -0.02492 0.01574 0.00088 0.00034 158 4PX -0.00082 -0.03708 0.00046 -0.00221 0.00441 159 4PY -0.00123 -0.03091 0.01454 0.00096 0.00265 160 4PZ -0.00128 -0.03098 -0.03078 -0.00058 0.00569 161 5PX -0.00011 -0.01957 -0.01020 0.00011 0.00403 162 5PY 0.00073 -0.01821 -0.00598 -0.00066 0.00078 163 5PZ -0.00069 -0.01750 -0.01683 -0.00040 0.00082 164 9 O 1S -0.00007 -0.00120 -0.00742 0.00007 -0.00009 165 2S 0.00012 0.00383 0.01441 -0.00024 0.00018 166 3S -0.00020 0.00059 0.01798 -0.00033 0.00076 167 4PX 0.00105 0.02804 0.01720 0.00282 -0.00472 168 4PY 0.00151 0.01714 -0.01193 -0.00106 -0.00225 169 4PZ 0.00126 0.01565 0.02778 0.00011 -0.00510 170 5PX 0.00052 0.02161 0.01144 0.00136 -0.00406 171 5PY 0.00042 0.01143 0.00075 -0.00042 -0.00155 172 5PZ 0.00090 0.01694 0.01709 0.00024 -0.00311 6 7 8 9 10 6 4PZ 0.99585 7 5PX 0.00059 0.01396 8 5PY 0.00359 0.00247 0.02432 9 5PZ 0.02153 0.00236 0.00890 0.01628 10 6PX 0.00025 -0.00057 0.00584 0.00259 0.00937 11 6PY 0.00532 0.00079 0.00063 0.00204 0.00007 12 6PZ -0.00547 0.00038 0.00675 0.00152 0.00327 13 7D 0 0.00174 -0.00782 -0.02046 0.02297 -0.00099 14 7D+1 -0.00029 0.02624 0.00839 0.00851 0.02000 15 7D-1 -0.00081 0.00445 0.02579 0.03579 0.00193 16 7D+2 0.00092 0.01842 -0.03349 -0.00221 -0.00145 17 7D-2 0.00075 0.03014 -0.00692 0.00013 0.01140 18 8D 0 -0.00002 -0.00251 -0.00689 0.00724 -0.00047 19 8D+1 -0.00034 0.00837 0.00259 0.00254 0.00677 20 8D-1 -0.00101 0.00140 0.00828 0.01129 0.00078 21 8D+2 0.00048 0.00634 -0.01084 -0.00058 -0.00058 22 8D-2 0.00046 0.00974 -0.00273 0.00011 0.00390 23 2 Cu 1S 0.00016 0.00038 0.00105 0.00220 0.00025 24 2S 0.00795 0.00785 -0.01072 -0.01579 -0.00953 25 3S 0.03202 0.00708 0.01328 0.02309 -0.00614 26 4PX 0.00027 -0.00414 0.00002 -0.00124 0.00500 27 4PY 0.00101 0.00167 -0.00277 -0.00165 0.00091 28 4PZ 0.00025 0.00018 0.00108 0.00543 0.00383 29 5PX -0.00097 0.00506 0.00091 -0.00058 0.00212 30 5PY -0.00149 -0.00407 0.00165 0.00293 0.00391 31 5PZ 0.00468 -0.00152 0.00747 0.00796 0.00318 32 6PX -0.00057 0.00590 0.00304 0.00069 -0.00699 33 6PY -0.00199 -0.00054 0.00855 -0.00016 0.00341 34 6PZ 0.01151 0.00135 0.01600 0.00726 0.00155 35 7D 0 0.00901 -0.00260 -0.02849 -0.03769 0.00779 36 7D+1 -0.00049 0.01452 0.00144 -0.00741 -0.00672 37 7D-1 0.00928 0.00299 -0.01084 -0.04885 -0.00940 38 7D+2 -0.00252 0.01144 -0.00321 0.01372 -0.00376 39 7D-2 -0.00005 0.01768 -0.00304 0.00085 -0.02521 40 8D 0 0.00034 -0.00094 -0.00927 -0.01240 0.00252 41 8D+1 0.00017 0.00446 0.00045 -0.00244 -0.00243 42 8D-1 0.00204 0.00086 -0.00376 -0.01619 -0.00290 43 8D+2 -0.00076 0.00402 -0.00104 0.00463 -0.00133 44 8D-2 -0.00003 0.00596 -0.00114 0.00037 -0.00854 45 3 Cu 1S -0.00082 -0.00032 -0.00057 -0.00026 -0.00027 46 2S 0.00027 -0.01192 -0.01279 -0.00989 -0.01378 47 3S -0.00693 -0.00763 -0.00960 -0.00400 -0.00842 48 4PX -0.00040 -0.00136 0.00024 -0.00069 -0.00415 49 4PY 0.00017 -0.00175 0.00094 -0.00259 0.00099 50 4PZ -0.00020 0.00020 -0.00070 -0.00187 0.00121 51 5PX -0.00086 0.00470 0.00329 -0.00200 0.00016 52 5PY -0.00232 0.00009 -0.00682 0.00040 -0.00281 53 5PZ -0.00186 -0.00373 0.00457 0.00259 0.00165 54 6PX 0.00024 -0.00113 -0.00187 -0.00200 0.00038 55 6PY 0.00147 0.00106 0.00296 0.00033 -0.00142 56 6PZ -0.00363 -0.00090 0.00118 -0.00227 0.00321 57 7D 0 0.00154 -0.00413 -0.00903 -0.00424 0.00849 58 7D+1 0.00065 0.01349 0.00790 0.01556 -0.00311 59 7D-1 0.00125 0.00483 0.00142 0.00487 0.01198 60 7D+2 -0.00004 -0.00889 -0.00614 -0.01316 -0.02147 61 7D-2 0.00158 0.00212 0.00602 0.00128 0.00010 62 8D 0 0.00041 -0.00152 -0.00296 -0.00121 0.00275 63 8D+1 -0.00027 0.00460 0.00297 0.00550 -0.00131 64 8D-1 0.00012 0.00190 0.00055 0.00166 0.00410 65 8D+2 -0.00003 -0.00286 -0.00233 -0.00460 -0.00734 66 8D-2 0.00018 0.00070 0.00212 0.00064 0.00021 67 4 Cu 1S 0.00013 -0.00111 -0.00067 -0.00009 0.00020 68 2S 0.00361 -0.00034 -0.03317 -0.00846 -0.01144 69 3S -0.00093 -0.00297 -0.00485 0.00286 0.00172 70 4PX -0.00008 -0.00272 -0.00157 0.00170 0.00584 71 4PY -0.00121 -0.00075 -0.00146 0.00096 0.00081 72 4PZ 0.00031 0.00335 0.00069 -0.00176 0.00430 73 5PX 0.00096 0.00551 -0.00129 -0.00190 -0.00250 74 5PY 0.00651 -0.00395 0.02325 0.00047 0.00859 75 5PZ -0.00110 -0.00448 -0.00332 -0.00019 -0.00621 76 6PX 0.00404 0.00121 -0.00310 0.00028 -0.00590 77 6PY -0.00070 0.00347 -0.01565 0.00014 -0.01364 78 6PZ 0.00386 0.00195 -0.00376 0.00068 -0.00380 79 7D 0 -0.00494 -0.01383 0.01523 0.02349 0.00314 80 7D+1 0.00115 0.00972 0.00320 0.00109 -0.01637 81 7D-1 -0.00755 0.00213 -0.03503 0.01226 -0.00821 82 7D+2 -0.00391 -0.00713 0.03583 0.01047 0.00322 83 7D-2 0.00086 0.02506 0.02948 -0.00192 -0.00084 84 8D 0 -0.00167 -0.00469 0.00593 0.00802 0.00175 85 8D+1 0.00037 0.00312 0.00130 0.00047 -0.00509 86 8D-1 -0.00250 0.00084 -0.01144 0.00369 -0.00254 87 8D+2 -0.00107 -0.00256 0.01311 0.00385 0.00191 88 8D-2 0.00010 0.00820 0.00879 -0.00071 -0.00097 89 5 Cu 1S -0.00100 0.00017 -0.00053 -0.00016 0.00045 90 2S 0.00175 0.02089 -0.00912 -0.01073 -0.00563 91 3S -0.00408 0.00580 -0.00632 -0.00982 0.00391 92 4PX 0.00041 0.00014 0.00119 0.00009 0.00142 93 4PY -0.00040 -0.00023 0.00076 -0.00152 0.00411 94 4PZ -0.00007 0.00082 -0.00152 -0.00079 0.00268 95 5PX 0.00021 0.00151 -0.00274 0.00190 -0.00293 96 5PY -0.00178 0.00116 -0.00155 -0.00154 -0.00108 97 5PZ -0.00070 -0.00023 -0.00513 0.00094 -0.00262 98 6PX -0.00017 0.00064 0.00025 0.00020 0.00079 99 6PY -0.00078 -0.00376 -0.00013 -0.00178 0.00339 100 6PZ -0.00399 -0.00117 -0.00337 -0.00295 -0.00009 101 7D 0 0.00081 -0.00497 -0.00555 -0.00571 0.02184 102 7D+1 -0.00147 0.00187 -0.00220 -0.00539 -0.00432 103 7D-1 0.00086 -0.00698 0.01345 0.01446 -0.00561 104 7D+2 -0.00122 -0.00091 -0.00975 -0.00308 -0.00463 105 7D-2 0.00012 0.00017 0.00137 0.00322 -0.02098 106 8D 0 0.00051 -0.00189 -0.00224 -0.00199 0.00707 107 8D+1 -0.00031 0.00041 -0.00064 -0.00199 -0.00136 108 8D-1 0.00005 -0.00204 0.00474 0.00486 -0.00186 109 8D+2 -0.00018 -0.00040 -0.00315 -0.00119 -0.00143 110 8D-2 0.00025 -0.00032 0.00057 0.00117 -0.00677 111 6 Cu 1S -0.00064 0.00002 0.00144 0.00027 0.00139 112 2S 0.00119 -0.00033 0.02303 -0.00190 0.00462 113 3S -0.00090 0.00294 0.02543 0.00469 -0.00248 114 4PX -0.00014 -0.00317 0.00005 -0.00060 0.00023 115 4PY -0.00062 0.00060 0.00361 0.00107 0.00201 116 4PZ 0.00028 0.00086 -0.00298 -0.00264 0.00056 117 5PX -0.00023 0.00996 -0.00294 -0.00034 -0.00563 118 5PY -0.00337 -0.00016 -0.01447 -0.00345 -0.01239 119 5PZ 0.00075 -0.00379 0.01012 0.00597 0.00442 120 6PX -0.00166 -0.00394 -0.00449 -0.00224 -0.00085 121 6PY 0.00037 0.00056 0.01005 -0.00046 0.00479 122 6PZ -0.00115 -0.00003 -0.01258 -0.00040 -0.00753 123 7D 0 0.00148 0.00076 -0.00520 -0.00955 0.00584 124 7D+1 0.00139 -0.00036 0.01315 0.00325 0.00255 125 7D-1 0.00016 -0.00026 0.00875 0.00698 0.00645 126 7D+2 -0.00058 -0.00597 0.00084 -0.00158 0.00286 127 7D-2 -0.00026 -0.00546 -0.00489 0.00086 -0.00673 128 8D 0 0.00099 0.00016 -0.00110 -0.00319 0.00219 129 8D+1 0.00036 0.00021 0.00414 0.00141 0.00072 130 8D-1 -0.00032 -0.00020 0.00213 0.00258 0.00178 131 8D+2 0.00003 -0.00207 -0.00042 -0.00070 0.00092 132 8D-2 -0.00028 -0.00178 -0.00163 0.00031 -0.00217 133 7 Cu 1S 0.00041 0.00084 0.00013 0.00087 0.00015 134 2S 0.00603 -0.01847 -0.00628 -0.00773 0.00246 135 3S 0.00935 0.01217 0.00953 0.00744 0.01054 136 4PX -0.00029 0.00340 0.00136 0.00171 -0.00376 137 4PY 0.00018 -0.00062 -0.00216 -0.00006 -0.00643 138 4PZ 0.00025 -0.00080 -0.00017 -0.00234 -0.00679 139 5PX 0.00255 0.00613 0.00177 0.00181 0.00358 140 5PY 0.00152 0.00407 0.00109 0.00168 0.00223 141 5PZ -0.00113 0.00338 0.00402 0.00188 0.00233 142 6PX -0.00066 0.00597 0.00646 0.00431 0.00386 143 6PY -0.00209 0.00055 0.00523 0.00441 0.00466 144 6PZ 0.00199 -0.00083 0.00805 0.00584 0.00448 145 7D 0 -0.00767 0.00897 0.00256 0.02995 0.00888 146 7D+1 -0.00172 -0.03345 -0.02874 -0.01218 -0.00041 147 7D-1 -0.00204 -0.03064 -0.00929 0.00331 -0.00138 148 7D+2 0.00365 -0.00615 -0.02730 -0.00426 -0.01098 149 7D-2 0.00692 -0.03387 -0.01369 -0.02730 -0.00889 150 8D 0 -0.00214 0.00293 0.00068 0.01002 0.00278 151 8D+1 -0.00122 -0.01116 -0.00996 -0.00447 -0.00020 152 8D-1 -0.00110 -0.01016 -0.00287 0.00109 -0.00048 153 8D+2 0.00062 -0.00232 -0.00937 -0.00148 -0.00385 154 8D-2 0.00160 -0.01123 -0.00455 -0.00915 -0.00276 155 8 C 1S 0.00072 0.00064 0.00103 -0.00168 0.00202 156 2S -0.00161 -0.00015 -0.00325 0.00349 -0.00669 157 3S -0.00192 -0.00631 -0.00129 0.00566 0.00008 158 4PX -0.00111 0.00487 -0.02761 -0.00338 -0.01144 159 4PY -0.00224 -0.00354 -0.01531 0.00178 0.00233 160 4PZ -0.00051 0.00216 -0.02990 -0.00490 -0.01935 161 5PX 0.00107 0.00061 -0.01014 -0.00004 -0.00587 162 5PY -0.00154 -0.00176 -0.00331 0.00236 -0.00284 163 5PZ 0.00222 0.00016 -0.01356 -0.00268 -0.00776 164 9 O 1S -0.00010 0.00032 0.00139 0.00077 -0.00400 165 2S 0.00052 -0.00052 -0.00275 -0.00188 0.00762 166 3S -0.00072 -0.00062 -0.00245 -0.00116 0.01140 167 4PX 0.00048 -0.00575 0.02589 0.00357 0.01210 168 4PY 0.00109 0.00630 0.01325 0.00138 -0.00922 169 4PZ -0.00002 -0.00004 0.02784 0.00553 0.02547 170 5PX 0.00004 -0.00339 0.01681 0.00189 0.00835 171 5PY 0.00032 0.00270 0.00776 0.00049 -0.00027 172 5PZ -0.00026 0.00027 0.01888 0.00333 0.01342 11 12 13 14 15 11 6PY 0.00859 12 6PZ 0.00013 0.00923 13 7D 0 -0.00938 0.00923 0.74168 14 7D+1 0.00703 0.01513 0.00045 0.75488 15 7D-1 0.03651 0.02312 -0.00196 -0.00162 0.75150 16 7D+2 -0.02171 -0.01230 -0.00467 -0.00370 0.00275 17 7D-2 0.00713 0.00226 0.00040 -0.00365 -0.00245 18 8D 0 -0.00321 0.00306 0.24599 0.00067 -0.00052 19 8D+1 0.00253 0.00521 0.00038 0.24981 -0.00013 20 8D-1 0.01260 0.00807 -0.00074 0.00009 0.24947 21 8D+2 -0.00752 -0.00436 -0.00078 -0.00045 0.00022 22 8D-2 0.00264 0.00082 -0.00026 -0.00040 -0.00029 23 2 Cu 1S 0.00141 0.00048 0.00295 -0.00110 -0.00024 24 2S -0.00142 -0.00291 0.03760 -0.00411 0.00597 25 3S 0.01657 0.00886 0.10363 -0.02271 0.07082 26 4PX -0.00095 -0.00110 0.00031 0.00588 0.00068 27 4PY 0.00385 -0.00587 -0.01153 0.00093 0.00165 28 4PZ 0.00429 -0.00626 -0.01031 0.00071 -0.01005 29 5PX -0.00071 -0.00043 -0.00927 -0.03314 0.00518 30 5PY -0.00267 0.00281 0.04939 -0.00359 -0.01493 31 5PZ 0.00515 0.00482 0.06112 -0.01668 0.03747 32 6PX 0.00344 -0.00087 -0.02545 -0.03134 0.03602 33 6PY 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0.00517 0.00323 -0.00053 0.00739 73 5PX -0.00103 -0.00346 -0.00540 0.01079 0.00292 74 5PY 0.00433 0.01154 -0.06029 0.00380 0.01420 75 5PZ -0.00148 -0.00185 -0.00409 0.00896 -0.04124 76 6PX -0.00006 -0.00192 -0.01477 -0.00356 0.00238 77 6PY 0.00516 -0.01420 0.01595 0.01218 -0.00223 78 6PZ 0.00262 -0.00543 0.01728 0.01920 -0.00680 79 7D 0 0.00480 -0.01653 -0.00315 -0.00204 0.00955 80 7D+1 0.00367 0.00304 -0.00300 -0.00644 -0.00586 81 7D-1 -0.01060 -0.01267 0.01454 -0.00568 0.02494 82 7D+2 -0.00065 0.00449 0.00440 -0.00166 0.00592 83 7D-2 -0.00392 -0.00576 -0.01050 0.00680 0.00471 84 8D 0 0.00127 -0.00486 -0.00033 0.00022 0.00139 85 8D+1 0.00138 0.00134 -0.00089 -0.00087 -0.00071 86 8D-1 -0.00373 -0.00431 0.00421 -0.00047 0.00358 87 8D+2 -0.00046 0.00210 0.00079 -0.00069 0.00067 88 8D-2 -0.00125 -0.00252 -0.00234 0.00141 0.00156 89 5 Cu 1S -0.00065 0.00034 0.00024 0.00152 -0.00268 90 2S -0.00629 -0.00856 -0.01070 0.01019 -0.01228 91 3S -0.01023 -0.00306 0.02330 0.05551 -0.07322 92 4PX 0.00167 -0.00238 -0.00066 -0.00027 0.00042 93 4PY -0.00434 0.00083 -0.00045 0.00157 -0.00057 94 4PZ -0.00003 -0.00435 -0.00078 0.00031 -0.00177 95 5PX 0.00386 -0.00137 -0.00874 -0.00211 0.00788 96 5PY -0.00167 -0.00102 0.00926 0.00591 -0.00915 97 5PZ -0.00044 -0.00283 0.00242 0.00492 -0.01049 98 6PX -0.00055 0.00073 0.00939 0.00229 0.00022 99 6PY -0.00298 0.00227 -0.00364 0.00746 -0.01056 100 6PZ 0.00304 -0.00098 0.01969 0.00364 0.00922 101 7D 0 0.01201 -0.01775 0.00247 -0.00113 -0.00103 102 7D+1 0.00429 -0.00081 0.00221 -0.00015 0.00601 103 7D-1 0.00425 -0.00504 0.00086 0.00173 -0.00421 104 7D+2 -0.00546 -0.00566 0.00547 -0.00415 -0.00093 105 7D-2 -0.00267 -0.00264 0.00146 -0.00254 0.00435 106 8D 0 0.00407 -0.00605 0.00067 -0.00031 -0.00082 107 8D+1 0.00154 -0.00007 0.00091 -0.00075 0.00329 108 8D-1 0.00128 -0.00180 0.00013 0.00123 -0.00270 109 8D+2 -0.00206 -0.00173 0.00172 -0.00213 -0.00009 110 8D-2 -0.00076 -0.00072 -0.00012 -0.00093 0.00208 111 6 Cu 1S -0.00023 0.00127 -0.00083 -0.00022 -0.00133 112 2S -0.01504 0.00251 -0.01257 -0.00144 -0.00913 113 3S -0.01937 0.00761 -0.02526 0.00414 -0.05374 114 4PX -0.00245 0.00159 0.00031 -0.00215 -0.00028 115 4PY -0.00068 0.00025 0.00076 0.00050 -0.00146 116 4PZ -0.00086 -0.00311 -0.00174 0.00022 -0.00187 117 5PX -0.00078 -0.00411 -0.00431 0.00840 -0.00076 118 5PY -0.00617 -0.00812 0.00524 -0.00849 -0.01899 119 5PZ -0.00025 0.00076 -0.00861 0.00112 0.00426 120 6PX -0.00147 -0.00109 0.00522 0.01672 -0.01795 121 6PY -0.00185 0.00694 -0.00810 -0.00504 -0.00317 122 6PZ -0.00266 -0.00695 -0.00113 0.01144 -0.01357 123 7D 0 0.00017 0.00594 -0.00250 0.00215 0.00130 124 7D+1 0.00902 -0.00643 -0.00429 0.00014 -0.00235 125 7D-1 0.00118 -0.00561 0.00534 -0.00048 -0.00694 126 7D+2 -0.00679 0.00339 0.00408 0.00291 0.00225 127 7D-2 -0.00593 0.01186 0.00132 0.00032 -0.00378 128 8D 0 0.00022 0.00228 -0.00087 0.00084 0.00166 129 8D+1 0.00271 -0.00234 -0.00116 0.00043 -0.00114 130 8D-1 0.00023 -0.00207 0.00215 -0.00088 -0.00443 131 8D+2 -0.00220 0.00108 0.00170 0.00186 0.00155 132 8D-2 -0.00195 0.00387 0.00055 0.00041 -0.00210 133 7 Cu 1S 0.00086 0.00009 -0.00182 0.00045 -0.00063 134 2S 0.00113 -0.00026 -0.01761 0.01229 0.00752 135 3S 0.01265 0.00674 -0.04335 0.11391 0.05698 136 4PX 0.00056 0.00190 0.00116 -0.00961 -0.00627 137 4PY 0.00513 0.00062 0.00022 -0.00748 0.00001 138 4PZ -0.00105 0.00386 0.00803 0.00043 0.00038 139 5PX 0.00427 0.00385 -0.01465 0.04418 0.02393 140 5PY -0.00108 0.00211 -0.01259 0.02560 0.00023 141 5PZ -0.00042 0.00333 -0.03235 -0.01960 -0.00029 142 6PX 0.00064 -0.00163 -0.00232 -0.00964 0.00637 143 6PY -0.00207 0.00062 -0.00062 -0.00705 -0.00017 144 6PZ 0.00018 -0.00261 -0.00187 -0.04266 0.00608 145 7D 0 0.00023 -0.02114 0.00579 0.01559 0.01084 146 7D+1 -0.01412 0.00238 0.02102 0.00366 0.00435 147 7D-1 -0.01159 -0.01518 0.01265 0.00261 -0.00024 148 7D+2 0.01424 0.00666 -0.00319 -0.00279 -0.01536 149 7D-2 -0.00057 -0.00498 -0.00878 -0.01486 0.00115 150 8D 0 0.00002 -0.00738 0.00125 0.00175 0.00194 151 8D+1 -0.00483 0.00055 0.00495 -0.00033 0.00053 152 8D-1 -0.00365 -0.00511 0.00270 -0.00023 0.00028 153 8D+2 0.00518 0.00222 -0.00043 -0.00092 -0.00263 154 8D-2 -0.00050 -0.00154 -0.00197 -0.00267 0.00034 155 8 C 1S -0.00108 0.00491 -0.00359 0.00001 0.00012 156 2S 0.00364 -0.01154 0.00829 -0.00018 0.00097 157 3S 0.00126 -0.00642 0.01155 0.00168 -0.00259 158 4PX -0.00441 -0.00653 0.00753 0.00274 0.00012 159 4PY -0.00585 -0.00899 0.01123 -0.00169 0.00076 160 4PZ 0.00677 -0.01532 0.00162 -0.00254 0.00248 161 5PX 0.00113 -0.00424 -0.01095 0.00404 0.00306 162 5PY 0.00083 -0.00469 -0.00394 0.00283 -0.00148 163 5PZ 0.00211 -0.00690 -0.00671 0.00263 0.01544 164 9 O 1S 0.00319 -0.00218 0.00053 -0.00003 -0.00012 165 2S -0.00619 0.00446 -0.00104 -0.00004 0.00111 166 3S -0.00982 0.00576 -0.00317 0.00080 -0.00307 167 4PX -0.01073 0.02264 -0.00488 -0.00406 0.00102 168 4PY 0.01094 -0.00527 -0.00533 0.00173 0.00097 169 4PZ -0.01221 0.01385 -0.00060 0.00224 -0.00195 170 5PX -0.00543 0.01244 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-0.00600 35 7D 0 0.01121 0.00145 -0.00206 0.00102 -0.00287 36 7D+1 0.00417 0.01528 0.00037 0.00319 0.00157 37 7D-1 -0.00992 -0.00140 -0.00385 -0.00009 0.00181 38 7D+2 -0.00368 0.00108 0.00071 -0.00119 -0.00020 39 7D-2 0.00582 -0.00156 0.00003 0.00119 -0.00018 40 8D 0 0.00292 0.00047 -0.00013 0.00024 0.00033 41 8D+1 0.00218 0.00333 -0.00004 -0.00035 0.00047 42 8D-1 -0.00245 -0.00093 -0.00015 -0.00007 0.00003 43 8D+2 -0.00065 0.00013 -0.00028 -0.00046 0.00046 44 8D-2 0.00204 -0.00003 0.00002 -0.00015 0.00004 45 3 Cu 1S 0.00005 -0.00007 -0.00024 -0.00047 -0.00007 46 2S -0.00540 -0.01180 -0.00142 -0.00590 -0.00353 47 3S 0.03418 0.01433 -0.01462 -0.03320 0.00498 48 4PX -0.00034 -0.00167 0.00041 -0.00017 0.00025 49 4PY -0.00186 -0.00029 -0.00044 -0.00008 -0.00006 50 4PZ 0.00002 0.00091 0.00000 0.00054 -0.00013 51 5PX 0.00762 0.00411 -0.00123 -0.00394 0.00112 52 5PY 0.00200 0.00092 0.00089 -0.00286 -0.00079 53 5PZ 0.01256 0.00726 -0.00349 -0.00658 0.00106 54 6PX 0.00829 0.01233 -0.00416 0.00178 0.00027 55 6PY 0.01286 0.01318 -0.00100 -0.00491 0.00622 56 6PZ -0.00973 0.00326 0.00226 -0.00429 0.00331 57 7D 0 -0.00151 0.00084 -0.00080 -0.00064 -0.00190 58 7D+1 0.00225 -0.00309 -0.00184 -0.00293 -0.00233 59 7D-1 -0.00712 -0.00033 -0.00226 -0.00254 0.00000 60 7D+2 -0.00126 -0.00323 0.00008 -0.00064 -0.00005 61 7D-2 -0.00289 -0.00041 -0.00283 -0.00157 0.00015 62 8D 0 0.00006 0.00032 -0.00048 -0.00041 -0.00075 63 8D+1 0.00081 -0.00163 -0.00091 -0.00160 -0.00103 64 8D-1 -0.00263 0.00011 -0.00094 -0.00123 -0.00001 65 8D+2 -0.00020 -0.00101 0.00027 -0.00040 -0.00001 66 8D-2 -0.00110 0.00006 -0.00098 -0.00086 0.00004 67 4 Cu 1S -0.00127 0.00024 -0.00057 -0.00005 -0.00015 68 2S -0.03245 -0.01710 -0.00781 -0.00062 0.00166 69 3S -0.11837 -0.03310 -0.01865 -0.00697 0.02093 70 4PX -0.00500 0.00688 -0.00001 -0.00004 0.00030 71 4PY 0.01706 0.00657 0.00202 0.00042 -0.00093 72 4PZ 0.00454 0.00229 0.00081 -0.00057 0.00339 73 5PX 0.03563 -0.03570 -0.00166 0.00347 0.00080 74 5PY -0.07603 -0.05910 -0.02066 0.00145 0.00600 75 5PZ -0.01788 -0.00607 -0.00120 0.00291 -0.01387 76 6PX 0.00884 -0.00950 -0.00491 -0.00131 0.00068 77 6PY 0.02222 -0.00004 0.00542 0.00400 -0.00140 78 6PZ 0.01803 0.00843 0.00591 0.00661 -0.00242 79 7D 0 -0.00067 -0.00085 -0.00102 -0.00018 0.00022 80 7D+1 0.00062 0.00602 -0.00104 -0.00083 -0.00141 81 7D-1 0.00605 0.00481 0.00426 -0.00051 0.00439 82 7D+2 -0.00843 -0.01232 0.00029 -0.00078 0.00068 83 7D-2 -0.01458 0.02361 -0.00346 0.00175 0.00162 84 8D 0 -0.00030 -0.00082 -0.00011 0.00026 -0.00050 85 8D+1 -0.00023 0.00068 -0.00031 0.00016 -0.00004 86 8D-1 0.00163 0.00193 0.00122 0.00029 -0.00008 87 8D+2 -0.00258 -0.00244 -0.00015 -0.00030 -0.00021 88 8D-2 -0.00068 0.00463 -0.00075 0.00030 0.00051 89 5 Cu 1S -0.00006 0.00149 0.00012 0.00048 -0.00082 90 2S 0.01128 0.01374 -0.00323 0.00310 -0.00473 91 3S -0.01993 0.02669 0.00809 0.01872 -0.02467 92 4PX -0.00041 0.00003 -0.00018 -0.00010 -0.00019 93 4PY 0.00055 0.00027 0.00024 0.00041 -0.00006 94 4PZ -0.00034 0.00137 -0.00044 0.00013 -0.00042 95 5PX 0.00829 0.00098 -0.00311 -0.00087 0.00285 96 5PY -0.00159 0.00180 0.00313 0.00211 -0.00310 97 5PZ -0.00439 0.00129 0.00080 0.00153 -0.00368 98 6PX -0.01255 -0.01062 0.00319 0.00079 -0.00002 99 6PY -0.02391 -0.01370 -0.00125 0.00255 -0.00338 100 6PZ 0.00499 0.00923 0.00664 0.00149 0.00345 101 7D 0 -0.00022 0.00507 0.00048 -0.00015 -0.00048 102 7D+1 -0.00119 -0.00025 0.00089 -0.00036 0.00318 103 7D-1 0.00435 0.00331 -0.00033 0.00136 -0.00281 104 7D+2 0.00174 -0.00145 0.00163 -0.00188 0.00003 105 7D-2 -0.00331 0.00054 -0.00002 -0.00072 0.00213 106 8D 0 -0.00051 0.00203 0.00010 -0.00003 -0.00032 107 8D+1 -0.00046 0.00015 0.00035 -0.00035 0.00152 108 8D-1 0.00213 0.00221 -0.00017 0.00064 -0.00137 109 8D+2 0.00062 -0.00088 0.00052 -0.00086 0.00006 110 8D-2 -0.00146 -0.00004 -0.00022 -0.00026 0.00096 111 6 Cu 1S 0.00039 -0.00112 -0.00032 -0.00008 -0.00031 112 2S -0.00754 -0.00581 -0.00391 -0.00120 -0.00410 113 3S 0.01990 -0.06776 -0.00849 0.00107 -0.01883 114 4PX -0.00251 -0.00232 0.00008 -0.00086 0.00019 115 4PY 0.00111 -0.00128 0.00057 0.00023 -0.00015 116 4PZ 0.00036 0.00071 -0.00078 -0.00012 -0.00053 117 5PX 0.01586 0.00406 -0.00130 0.00260 -0.00058 118 5PY 0.00339 -0.00280 0.00182 -0.00300 -0.00725 119 5PZ 0.00428 -0.01336 -0.00303 0.00057 0.00137 120 6PX -0.01636 -0.01600 0.00173 0.00566 -0.00593 121 6PY 0.00114 0.00201 -0.00277 -0.00156 -0.00064 122 6PZ 0.01860 -0.02019 -0.00025 0.00366 -0.00504 123 7D 0 0.00043 -0.00001 -0.00100 0.00115 0.00121 124 7D+1 -0.00203 0.00200 -0.00104 0.00029 -0.00126 125 7D-1 0.00537 -0.00609 0.00164 -0.00060 -0.00361 126 7D+2 -0.00226 0.00031 0.00144 0.00150 0.00154 127 7D-2 0.00276 -0.00119 0.00020 0.00019 -0.00198 128 8D 0 -0.00006 -0.00006 -0.00034 0.00044 0.00084 129 8D+1 -0.00032 0.00080 -0.00025 0.00020 -0.00060 130 8D-1 0.00333 -0.00220 0.00064 -0.00042 -0.00192 131 8D+2 -0.00037 0.00134 0.00060 0.00084 0.00078 132 8D-2 0.00136 -0.00044 0.00012 0.00016 -0.00096 133 7 Cu 1S 0.00200 0.00077 -0.00077 0.00033 -0.00012 134 2S 0.02694 0.01940 -0.00632 0.00491 0.00339 135 3S 0.06943 0.04727 -0.01460 0.03878 0.01939 136 4PX -0.00183 -0.01072 -0.00033 -0.00207 -0.00138 137 4PY -0.01085 -0.00154 -0.00048 -0.00154 0.00079 138 4PZ -0.00543 -0.00801 0.00261 0.00138 0.00066 139 5PX 0.02594 0.04242 -0.00515 0.01501 0.00859 140 5PY 0.03738 -0.00330 -0.00424 0.00866 0.00019 141 5PZ 0.03167 0.03635 -0.01078 -0.00638 0.00035 142 6PX 0.00899 -0.00306 -0.00091 -0.00355 0.00186 143 6PY 0.00714 -0.01558 -0.00045 -0.00259 -0.00025 144 6PZ -0.00851 -0.01297 -0.00096 -0.01471 0.00186 145 7D 0 -0.00276 -0.00257 0.00047 0.00159 0.00200 146 7D+1 0.00091 -0.01138 0.00558 0.00011 0.00166 147 7D-1 -0.01190 0.00002 0.00272 -0.00033 0.00011 148 7D+2 0.01428 -0.01472 -0.00037 -0.00147 -0.00307 149 7D-2 -0.01748 -0.00262 -0.00123 -0.00277 0.00042 150 8D 0 -0.00157 0.00033 -0.00008 -0.00062 0.00009 151 8D+1 0.00015 -0.00136 0.00119 -0.00046 0.00023 152 8D-1 -0.00175 -0.00011 0.00040 -0.00046 0.00019 153 8D+2 0.00215 -0.00104 0.00008 -0.00046 -0.00018 154 8D-2 -0.00412 -0.00237 -0.00008 -0.00016 0.00012 155 8 C 1S -0.00283 0.00096 -0.00157 0.00009 0.00031 156 2S 0.00584 0.00171 0.00346 -0.00026 -0.00028 157 3S 0.00850 -0.02384 0.00464 0.00038 -0.00133 158 4PX 0.01511 0.00983 0.00297 0.00087 -0.00066 159 4PY 0.00818 0.00193 0.00423 -0.00044 -0.00056 160 4PZ 0.00286 0.00717 0.00062 -0.00097 0.00045 161 5PX -0.00598 -0.00281 -0.00353 0.00130 0.00076 162 5PY 0.00093 -0.01540 -0.00116 0.00093 -0.00094 163 5PZ 0.00559 -0.00800 -0.00218 0.00082 0.00493 164 9 O 1S 0.00047 -0.00031 0.00019 -0.00006 -0.00004 165 2S -0.00079 0.00088 -0.00040 0.00010 0.00042 166 3S -0.00335 0.00198 -0.00118 0.00052 -0.00115 167 4PX -0.01295 -0.00632 -0.00171 -0.00133 0.00063 168 4PY -0.00320 0.00026 -0.00173 0.00024 0.00046 169 4PZ 0.00029 -0.00578 -0.00017 0.00073 -0.00070 170 5PX -0.00514 -0.00460 -0.00016 -0.00085 0.00006 171 5PY -0.00351 0.00211 -0.00107 -0.00004 -0.00018 172 5PZ -0.00023 -0.00165 0.00027 0.00027 -0.00126 21 22 23 24 25 21 8D+2 0.08253 22 8D-2 -0.00072 0.08289 23 2 Cu 1S 0.00027 -0.00003 1.00406 24 2S 0.00090 0.00122 0.00541 0.14311 25 3S -0.00596 0.00464 0.01766 0.00890 0.27324 26 4PX -0.00039 0.00057 0.00090 0.00252 -0.02619 27 4PY -0.00106 0.00021 0.00299 0.01688 -0.03359 28 4PZ 0.00087 0.00019 -0.00185 -0.00874 0.03198 29 5PX 0.00546 -0.00089 -0.00188 -0.00082 -0.02347 30 5PY 0.00063 -0.00284 -0.00220 -0.02139 -0.04562 31 5PZ -0.00156 0.00083 0.00216 0.00929 0.03419 32 6PX 0.01889 0.01064 -0.00100 0.01856 0.00727 33 6PY -0.00988 -0.00356 -0.00361 0.01121 -0.03188 34 6PZ 0.00019 0.00335 0.00212 -0.01793 0.00680 35 7D 0 0.00258 0.00089 0.00012 0.00023 0.00451 36 7D+1 0.00204 0.00382 0.00048 -0.00521 -0.03989 37 7D-1 -0.00285 -0.00029 0.00043 -0.00790 -0.08734 38 7D+2 -0.00061 -0.00020 0.00003 -0.00305 -0.04188 39 7D-2 0.00186 -0.00035 -0.00013 0.00618 0.07018 40 8D 0 0.00059 0.00030 0.00022 -0.00007 0.00229 41 8D+1 0.00096 0.00068 0.00029 -0.00246 -0.01288 42 8D-1 -0.00066 -0.00026 0.00008 -0.00345 -0.02951 43 8D+2 0.00001 -0.00014 0.00000 -0.00123 -0.01395 44 8D-2 0.00064 0.00006 0.00027 0.00240 0.02488 45 3 Cu 1S 0.00005 0.00003 -0.00094 -0.00301 -0.00283 46 2S -0.00134 -0.00500 -0.00330 0.05137 -0.04902 47 3S 0.01191 0.00476 -0.00592 0.01818 -0.08234 48 4PX -0.00024 -0.00044 -0.00026 -0.00939 -0.03077 49 4PY -0.00040 -0.00001 0.00029 0.00193 -0.00989 50 4PZ 0.00006 0.00021 -0.00040 -0.00497 -0.00701 51 5PX 0.00275 0.00107 -0.00204 0.01987 -0.02139 52 5PY 0.00053 0.00030 -0.00040 -0.00271 -0.00299 53 5PZ 0.00421 0.00254 -0.00137 0.00226 -0.01864 54 6PX 0.00263 0.00440 -0.00079 -0.00123 -0.01593 55 6PY 0.00420 0.00443 0.00075 0.00333 0.00997 56 6PZ -0.00347 0.00130 -0.00104 0.00891 -0.00608 57 7D 0 -0.00018 0.00036 -0.00147 -0.01093 -0.03432 58 7D+1 0.00068 -0.00173 -0.00015 0.01096 0.06680 59 7D-1 -0.00274 -0.00005 0.00045 0.00621 -0.00504 60 7D+2 -0.00002 -0.00088 0.00170 0.02228 0.09636 61 7D-2 -0.00082 -0.00015 0.00227 0.02753 0.04482 62 8D 0 0.00015 0.00011 -0.00053 -0.00414 -0.01167 63 8D+1 0.00028 -0.00083 -0.00013 0.00421 0.02202 64 8D-1 -0.00102 0.00007 0.00018 0.00221 -0.00172 65 8D+2 0.00007 -0.00027 0.00063 0.00767 0.03236 66 8D-2 -0.00031 0.00001 0.00081 0.00870 0.01510 67 4 Cu 1S -0.00095 0.00015 -0.00152 -0.00269 0.00326 68 2S -0.01122 -0.00470 -0.00414 0.05091 -0.02821 69 3S -0.04082 -0.01024 -0.00291 0.00792 0.00111 70 4PX -0.00152 0.00283 0.00010 -0.00366 0.01030 71 4PY 0.00320 0.00147 -0.00106 -0.01431 0.00055 72 4PZ 0.00095 0.00052 0.00138 0.01383 0.01230 73 5PX 0.01232 -0.01222 0.00069 0.00791 -0.00790 74 5PY -0.02613 -0.01970 -0.00103 0.00751 -0.01933 75 5PZ -0.00587 -0.00214 0.00225 -0.02444 0.00484 76 6PX 0.00307 -0.00323 -0.00013 0.00365 0.00337 77 6PY 0.00779 -0.00029 0.00043 0.01347 0.01220 78 6PZ 0.00623 0.00280 0.00064 0.01020 0.01468 79 7D 0 -0.00118 -0.00042 -0.00074 -0.00715 0.07258 80 7D+1 0.00044 0.00084 -0.00027 0.00838 0.03814 81 7D-1 0.00093 0.00178 -0.00029 -0.02427 -0.11743 82 7D+2 -0.00352 -0.00381 -0.00118 -0.01654 -0.06395 83 7D-2 -0.00201 0.00315 0.00157 0.02518 -0.01376 84 8D 0 -0.00041 -0.00032 -0.00026 -0.00323 0.02376 85 8D+1 -0.00002 -0.00013 -0.00013 0.00309 0.01361 86 8D-1 0.00019 0.00070 -0.00006 -0.00696 -0.03958 87 8D+2 -0.00111 -0.00073 -0.00042 -0.00713 -0.02178 88 8D-2 0.00072 0.00001 0.00046 0.00933 -0.00388 89 5 Cu 1S -0.00004 0.00044 -0.00112 -0.00352 -0.00062 90 2S 0.00427 0.00429 -0.00225 0.09413 -0.03713 91 3S -0.00634 0.00877 -0.00248 0.02783 -0.11122 92 4PX -0.00009 0.00005 0.00069 0.00872 0.01510 93 4PY 0.00030 0.00014 0.00004 -0.00552 -0.02526 94 4PZ -0.00034 0.00014 -0.00050 -0.00377 -0.00008 95 5PX 0.00275 0.00033 0.00004 -0.00885 0.01920 96 5PY -0.00043 0.00040 -0.00087 0.01232 -0.01724 97 5PZ -0.00151 0.00053 0.00037 0.00121 -0.00517 98 6PX -0.00412 -0.00361 0.00078 0.00244 0.01934 99 6PY -0.00800 -0.00454 -0.00083 -0.01557 -0.02967 100 6PZ 0.00154 0.00313 -0.00016 0.00465 -0.00074 101 7D 0 -0.00047 0.00229 -0.00118 -0.02350 -0.08541 102 7D+1 -0.00065 -0.00006 0.00007 -0.00234 -0.03194 103 7D-1 0.00237 0.00224 -0.00091 -0.00450 0.03470 104 7D+2 0.00024 -0.00068 -0.00173 -0.02022 -0.01227 105 7D-2 -0.00115 0.00016 -0.00117 -0.03278 -0.15444 106 8D 0 -0.00031 0.00089 -0.00074 -0.00833 -0.02936 107 8D+1 -0.00025 0.00007 -0.00015 -0.00131 -0.01135 108 8D-1 0.00105 0.00109 -0.00028 -0.00108 0.01161 109 8D+2 0.00008 -0.00035 -0.00070 -0.00646 -0.00430 110 8D-2 -0.00053 -0.00002 -0.00094 -0.01201 -0.05295 111 6 Cu 1S -0.00004 -0.00041 -0.00155 -0.00284 0.00309 112 2S -0.00171 -0.00250 -0.00434 0.04940 -0.03213 113 3S 0.00737 -0.02406 -0.00319 0.00554 -0.00164 114 4PX -0.00118 -0.00089 -0.00074 -0.00808 -0.00601 115 4PY 0.00043 -0.00018 -0.00161 -0.01713 -0.01049 116 4PZ -0.00027 0.00028 0.00020 0.00742 -0.01124 117 5PX 0.00543 0.00132 -0.00123 0.02103 -0.00017 118 5PY 0.00137 -0.00157 -0.00212 0.01612 -0.01199 119 5PZ 0.00162 -0.00439 -0.00061 -0.00564 0.01404 120 6PX -0.00525 -0.00548 -0.00069 -0.01152 -0.01405 121 6PY 0.00007 0.00069 -0.00002 0.00318 -0.00102 122 6PZ 0.00662 -0.00697 -0.00023 -0.01093 -0.01001 123 7D 0 -0.00030 0.00020 0.00091 0.01330 -0.07538 124 7D+1 -0.00030 0.00103 0.00021 0.00156 0.01854 125 7D-1 0.00270 -0.00270 -0.00193 -0.02294 -0.01866 126 7D+2 -0.00097 0.00066 -0.00046 -0.02521 -0.09441 127 7D-2 0.00102 -0.00024 0.00015 0.01624 0.09824 128 8D 0 -0.00018 0.00006 0.00025 0.00513 -0.02455 129 8D+1 0.00002 0.00039 0.00007 0.00192 0.00670 130 8D-1 0.00142 -0.00098 -0.00064 -0.00903 -0.00635 131 8D+2 -0.00021 0.00063 -0.00011 -0.00840 -0.03238 132 8D-2 0.00048 -0.00010 -0.00001 0.00451 0.03303 133 7 Cu 1S 0.00079 0.00051 -0.00186 -0.00632 0.00290 134 2S 0.00785 0.00672 -0.00512 0.04153 -0.05515 135 3S 0.02292 0.01577 0.00190 -0.02947 -0.03851 136 4PX 0.00063 -0.00203 -0.00160 -0.01160 -0.00654 137 4PY -0.00342 0.00108 0.00039 0.00074 0.00533 138 4PZ -0.00133 -0.00191 0.00093 0.00760 0.00245 139 5PX 0.00840 0.01446 -0.00090 0.01195 -0.01237 140 5PY 0.01236 -0.00107 -0.00022 0.00318 -0.00115 141 5PZ 0.01030 0.01250 0.00068 -0.00971 0.00865 142 6PX 0.00323 -0.00124 0.00056 -0.00331 -0.00868 143 6PY 0.00242 -0.00531 -0.00042 -0.00535 -0.00495 144 6PZ -0.00274 -0.00445 -0.00022 0.00439 0.00739 145 7D 0 -0.00028 0.00089 0.00042 -0.00418 0.00643 146 7D+1 -0.00070 -0.00146 -0.00053 -0.03422 -0.13357 147 7D-1 -0.00174 -0.00034 -0.00069 -0.01661 0.01673 148 7D+2 0.00138 -0.00171 0.00014 0.00885 0.12042 149 7D-2 -0.00444 -0.00231 0.00120 0.00710 0.00734 150 8D 0 -0.00031 0.00068 0.00018 -0.00093 0.00198 151 8D+1 -0.00028 0.00033 -0.00031 -0.01133 -0.04566 152 8D-1 0.00013 -0.00015 -0.00023 -0.00530 0.00583 153 8D+2 -0.00042 0.00073 0.00018 0.00340 0.04113 154 8D-2 -0.00091 -0.00126 0.00046 0.00289 0.00201 155 8 C 1S -0.00155 -0.00017 -0.00098 0.01151 -0.00484 156 2S 0.00316 0.00137 0.00172 -0.02047 0.01161 157 3S 0.00428 -0.00713 0.00336 -0.06780 0.00994 158 4PX 0.00581 0.00314 0.00015 0.00337 -0.00102 159 4PY 0.00415 0.00050 -0.00125 -0.03169 -0.01287 160 4PZ 0.00090 0.00196 0.00058 0.01196 0.01002 161 5PX -0.00178 -0.00093 0.00041 -0.00517 0.00259 162 5PY 0.00075 -0.00505 0.00039 -0.02749 -0.01097 163 5PZ 0.00198 -0.00289 -0.00039 0.01590 0.00494 164 9 O 1S 0.00021 -0.00022 -0.00011 -0.00221 0.00681 165 2S -0.00042 0.00051 0.00031 0.00710 -0.01411 166 3S -0.00111 0.00061 -0.00147 0.00011 -0.03023 167 4PX -0.00435 -0.00212 0.00036 -0.00719 -0.00200 168 4PY -0.00151 0.00033 0.00227 0.02241 0.01808 169 4PZ 0.00031 -0.00214 -0.00135 -0.00518 -0.01179 170 5PX -0.00181 -0.00156 -0.00006 -0.00294 -0.00274 171 5PY -0.00135 0.00068 0.00000 0.01156 0.00314 172 5PZ -0.00011 -0.00051 -0.00008 -0.00366 -0.00309 26 27 28 29 30 26 4PX 0.99943 27 4PY -0.00094 0.99779 28 4PZ 0.00037 0.00126 0.99863 29 5PX 0.00991 0.00597 -0.00141 0.05107 30 5PY 0.00665 0.01651 -0.00644 -0.00450 0.03618 31 5PZ -0.00167 -0.00595 0.01514 0.00276 0.00936 32 6PX -0.02334 0.00736 -0.00783 0.00514 -0.00733 33 6PY 0.00813 -0.01144 -0.01345 -0.00003 0.00809 34 6PZ -0.00812 -0.01265 -0.01964 0.00100 0.00391 35 7D 0 0.00055 0.00173 0.00277 -0.00571 -0.03160 36 7D+1 0.00004 -0.00171 -0.00114 -0.00463 0.01517 37 7D-1 -0.00015 -0.00055 0.00127 0.00585 -0.01024 38 7D+2 -0.00281 0.00044 -0.00054 0.03948 -0.02328 39 7D-2 -0.00185 0.00139 -0.00068 0.04185 -0.00934 40 8D 0 0.00054 0.00051 0.00120 -0.00156 -0.01032 41 8D+1 0.00013 -0.00064 -0.00024 -0.00152 0.00520 42 8D-1 -0.00011 0.00006 -0.00018 0.00203 -0.00256 43 8D+2 -0.00059 0.00046 -0.00027 0.01286 -0.00733 44 8D-2 -0.00069 -0.00020 -0.00035 0.01365 -0.00386 45 3 Cu 1S 0.00192 0.00078 0.00050 0.00156 0.00068 46 2S 0.02421 0.00652 0.01215 -0.04626 -0.00626 47 3S 0.01530 0.00912 0.00600 0.00211 0.00979 48 4PX 0.00075 -0.00090 0.00049 0.00262 0.00480 49 4PY 0.00019 0.00030 0.00059 0.00043 -0.00148 50 4PZ -0.00124 0.00016 0.00044 0.00617 -0.00008 51 5PX 0.00255 0.00527 0.00007 0.01093 0.00029 52 5PY 0.00328 -0.00140 -0.00014 -0.00292 0.00036 53 5PZ 0.00296 0.00009 -0.00304 0.00130 0.00508 54 6PX -0.00435 -0.00082 -0.00613 0.00426 0.00191 55 6PY -0.00711 0.00261 -0.00258 0.00091 -0.00395 56 6PZ 0.00233 0.00221 0.00438 0.00562 0.00148 57 7D 0 -0.00418 0.00114 -0.00587 0.02969 -0.01099 58 7D+1 0.01006 0.00235 -0.00092 -0.03965 -0.00215 59 7D-1 0.00308 -0.00285 0.00035 -0.00961 0.01000 60 7D+2 0.00887 0.00301 0.00662 -0.04088 -0.02964 61 7D-2 0.00516 -0.00645 0.00441 -0.04035 0.02197 62 8D 0 -0.00074 0.00049 -0.00193 0.00963 -0.00382 63 8D+1 0.00271 0.00087 -0.00149 -0.01389 -0.00078 64 8D-1 0.00086 -0.00131 -0.00015 -0.00311 0.00345 65 8D+2 0.00165 0.00139 0.00185 -0.01355 -0.01009 66 8D-2 0.00129 -0.00288 0.00126 -0.01321 0.00733 67 4 Cu 1S -0.00002 0.00115 -0.00126 -0.00091 -0.00039 68 2S -0.00406 0.00652 -0.01076 0.00727 -0.00591 69 3S 0.00720 0.01252 -0.00097 -0.00500 -0.00836 70 4PX 0.00168 -0.00077 -0.00077 -0.00447 -0.00005 71 4PY 0.00028 0.00115 0.00191 -0.00261 -0.00121 72 4PZ -0.00077 0.00124 0.00090 0.00319 -0.00666 73 5PX -0.00628 0.00204 0.00193 0.00970 -0.00280 74 5PY -0.00068 -0.00281 -0.00988 0.00930 0.00925 75 5PZ 0.00214 -0.00819 0.00171 -0.00865 0.00468 76 6PX 0.00448 -0.00339 -0.00089 -0.00211 -0.00230 77 6PY 0.00126 0.00687 0.01070 -0.00556 -0.00699 78 6PZ -0.00486 0.00404 0.00459 -0.00061 -0.00437 79 7D 0 0.00001 0.00791 -0.00480 -0.01202 -0.01953 80 7D+1 0.00347 0.00249 -0.00273 -0.00705 -0.00569 81 7D-1 0.00393 -0.00525 0.01206 -0.01089 0.03171 82 7D+2 0.00016 0.00209 0.00338 0.00064 0.00936 83 7D-2 -0.00419 -0.00306 0.00235 0.01328 0.01601 84 8D 0 0.00008 0.00243 -0.00022 -0.00385 -0.00580 85 8D+1 0.00169 0.00055 -0.00071 -0.00204 -0.00200 86 8D-1 0.00069 -0.00061 0.00268 -0.00349 0.01052 87 8D+2 0.00015 0.00117 0.00064 -0.00006 0.00381 88 8D-2 -0.00175 -0.00053 0.00043 0.00408 0.00509 89 5 Cu 1S -0.00095 0.00226 -0.00029 0.00021 0.00014 90 2S -0.01614 0.01889 0.00301 0.04231 -0.03003 91 3S -0.00073 0.00370 -0.00097 0.00748 0.02184 92 4PX 0.00041 0.00021 -0.00005 0.00056 -0.00294 93 4PY -0.00106 0.00050 0.00072 0.00114 0.00042 94 4PZ 0.00050 -0.00013 0.00020 -0.00293 0.00054 95 5PX -0.00328 -0.00044 -0.00005 0.00145 -0.00483 96 5PY 0.00111 0.00198 -0.00306 -0.00484 0.00411 97 5PZ -0.00068 -0.00219 -0.00221 -0.00002 0.00115 98 6PX 0.00283 0.00044 0.00180 0.00329 -0.00681 99 6PY 0.00837 -0.00330 -0.00198 -0.00130 0.00997 100 6PZ -0.00156 0.00348 0.00535 -0.00132 0.00075 101 7D 0 0.00686 -0.00722 -0.00343 -0.03536 0.02754 102 7D+1 0.00085 -0.00294 0.00563 -0.00707 0.00819 103 7D-1 -0.00217 0.00325 -0.00717 0.00491 -0.00116 104 7D+2 0.01041 0.00384 -0.00193 -0.05615 -0.00907 105 7D-2 0.01015 -0.01461 -0.00318 -0.02268 0.06515 106 8D 0 0.00096 -0.00094 -0.00085 -0.01239 0.00957 107 8D+1 0.00009 -0.00028 0.00209 -0.00266 0.00314 108 8D-1 -0.00038 0.00078 -0.00309 0.00190 -0.00054 109 8D+2 0.00340 0.00199 -0.00039 -0.01851 -0.00300 110 8D-2 0.00084 -0.00258 -0.00053 -0.00819 0.02268 111 6 Cu 1S 0.00067 0.00164 -0.00035 0.00133 0.00084 112 2S 0.00505 0.01265 0.00186 -0.00231 -0.01305 113 3S -0.00012 0.00854 -0.01284 0.00743 -0.00198 114 4PX 0.00262 -0.00091 0.00023 -0.00612 0.00441 115 4PY -0.00123 -0.00007 -0.00059 0.00618 0.00713 116 4PZ -0.00007 0.00053 0.00141 0.00113 0.00020 117 5PX -0.00719 0.00683 -0.00164 0.01111 -0.00653 118 5PY 0.00749 0.00482 0.00097 -0.00925 -0.00360 119 5PZ -0.00083 -0.00186 -0.00602 -0.00107 0.00228 120 6PX 0.01147 -0.00378 0.00092 0.00121 0.00527 121 6PY -0.00598 0.00009 -0.00551 0.00516 0.00188 122 6PZ 0.00394 0.00243 0.00512 -0.00300 0.00260 123 7D 0 -0.00421 -0.00697 0.00229 0.01727 0.03189 124 7D+1 0.00045 -0.00192 -0.00341 -0.00371 0.00792 125 7D-1 0.00001 0.00279 -0.00611 0.00361 0.00478 126 7D+2 -0.00684 -0.00603 -0.00134 0.01560 0.03534 127 7D-2 0.00264 0.01107 0.00085 -0.03161 -0.04172 128 8D 0 -0.00073 -0.00102 0.00078 0.00544 0.01035 129 8D+1 0.00001 -0.00060 -0.00119 -0.00131 0.00209 130 8D-1 0.00013 0.00073 -0.00243 0.00084 0.00200 131 8D+2 -0.00239 -0.00061 -0.00025 0.00488 0.01215 132 8D-2 -0.00006 0.00252 0.00001 -0.01109 -0.01365 133 7 Cu 1S 0.00208 0.00064 -0.00168 0.00147 -0.00061 134 2S 0.02024 -0.00403 -0.01214 -0.03609 0.01761 135 3S 0.00370 -0.00249 -0.00141 0.00164 0.01090 136 4PX 0.00145 0.00002 0.00121 0.00109 -0.00201 137 4PY 0.00054 0.00043 0.00078 -0.00263 -0.00281 138 4PZ 0.00100 0.00113 0.00210 -0.00578 -0.00123 139 5PX -0.00161 0.00081 -0.00544 0.00665 0.00218 140 5PY 0.00027 -0.00115 -0.00344 0.00116 0.00217 141 5PZ -0.00520 -0.00382 -0.00413 0.00596 0.00410 142 6PX 0.00166 0.00301 0.00684 0.00930 0.00178 143 6PY -0.00067 0.00480 0.00412 0.00101 0.00247 144 6PZ 0.00833 0.00174 0.00714 -0.00055 0.00132 145 7D 0 0.00158 -0.00017 0.00360 0.00439 0.00056 146 7D+1 -0.01528 0.00060 0.00790 0.05847 -0.00109 147 7D-1 -0.00233 0.00533 0.00062 0.01513 -0.02317 148 7D+2 0.00718 0.00162 -0.00831 -0.03749 -0.02393 149 7D-2 0.00156 -0.00624 -0.00007 -0.01310 0.01385 150 8D 0 0.00079 0.00005 0.00166 0.00152 0.00017 151 8D+1 -0.00323 0.00010 0.00120 0.01998 -0.00072 152 8D-1 -0.00075 0.00202 0.00009 0.00529 -0.00770 153 8D+2 0.00081 0.00065 -0.00199 -0.01345 -0.00819 154 8D-2 0.00024 -0.00242 0.00000 -0.00443 0.00459 155 8 C 1S -0.00031 0.00022 0.00006 0.00188 -0.00052 156 2S 0.00048 -0.00046 0.00000 -0.00381 0.00004 157 3S 0.00161 -0.00580 0.00162 -0.00706 0.00989 158 4PX -0.00056 0.00253 0.00400 -0.00294 -0.00631 159 4PY 0.00281 0.00039 0.00073 -0.00873 0.00814 160 4PZ 0.00374 0.00008 0.00400 -0.01257 -0.00807 161 5PX 0.00057 0.00026 0.00065 -0.00227 -0.00275 162 5PY 0.00152 0.00043 -0.00052 -0.00399 0.00721 163 5PZ 0.00009 0.00009 0.00146 -0.00672 -0.00629 164 9 O 1S 0.00006 -0.00003 -0.00002 -0.00039 -0.00151 165 2S -0.00033 -0.00046 0.00038 0.00095 0.00295 166 3S 0.00041 0.00233 -0.00128 0.00193 0.00867 167 4PX 0.00289 -0.00259 -0.00240 -0.00461 0.00570 168 4PY -0.00225 -0.00034 0.00078 0.00679 -0.00849 169 4PZ -0.00244 0.00176 -0.00110 0.01102 0.00471 170 5PX 0.00117 -0.00145 -0.00174 -0.00129 0.00456 171 5PY -0.00105 0.00084 -0.00053 0.00530 -0.00271 172 5PZ -0.00184 0.00020 -0.00099 0.00827 0.00287 31 32 33 34 35 31 5PZ 0.04673 32 6PX 0.00422 0.05066 33 6PY -0.00081 -0.01343 0.03128 34 6PZ 0.00393 0.01029 0.01986 0.04199 35 7D 0 -0.04668 -0.00260 -0.05571 -0.07309 0.75227 36 7D+1 0.01549 -0.01399 0.02064 0.03131 -0.00476 37 7D-1 0.00207 0.00424 -0.00757 0.00323 0.00153 38 7D+2 0.00568 0.06798 -0.03162 0.00273 0.00067 39 7D-2 0.00524 0.07662 -0.03065 0.00591 -0.00294 40 8D 0 -0.01492 -0.00050 -0.01877 -0.02413 0.24552 41 8D+1 0.00473 -0.00481 0.00662 0.01052 -0.00128 42 8D-1 0.00034 0.00117 -0.00252 0.00130 0.00014 43 8D+2 0.00149 0.02257 -0.01064 0.00084 0.00072 44 8D-2 0.00185 0.02595 -0.01071 0.00172 -0.00003 45 3 Cu 1S -0.00044 -0.00076 0.00006 -0.00028 0.00128 46 2S -0.03727 0.00204 0.00917 -0.01205 0.01269 47 3S -0.01731 0.01073 0.00480 0.00370 0.00992 48 4PX 0.00102 0.00710 0.00771 0.00339 0.00104 49 4PY -0.00210 0.00813 0.00261 -0.00256 0.00140 50 4PZ -0.00120 -0.00408 -0.00180 -0.00186 0.00681 51 5PX 0.00275 0.01074 0.00285 0.00317 -0.00010 52 5PY -0.00089 -0.00977 0.00124 -0.00560 -0.00769 53 5PZ 0.00412 0.00821 0.00493 0.01036 -0.02542 54 6PX -0.00032 0.00291 0.00273 0.00488 -0.00788 55 6PY 0.00350 0.01654 -0.00599 0.00425 0.00691 56 6PZ 0.00408 0.00145 -0.00141 -0.00386 0.02600 57 7D 0 0.02297 0.01524 -0.03591 -0.04071 0.00760 58 7D+1 0.01440 0.00354 0.02428 0.03682 0.01505 59 7D-1 -0.00200 0.02270 -0.00503 0.00650 0.00517 60 7D+2 -0.03618 0.05492 -0.05253 -0.01236 -0.00225 61 7D-2 -0.01688 0.00197 0.01131 0.01650 -0.00122 62 8D 0 0.00720 0.00527 -0.01203 -0.01342 0.00088 63 8D+1 0.00447 0.00171 0.00818 0.01244 0.00169 64 8D-1 -0.00077 0.00757 -0.00150 0.00241 0.00063 65 8D+2 -0.01212 0.01853 -0.01769 -0.00413 0.00101 66 8D-2 -0.00531 0.00050 0.00367 0.00562 -0.00027 67 4 Cu 1S -0.00184 -0.00285 0.00048 -0.00040 -0.00038 68 2S 0.00950 -0.01667 -0.00690 -0.04181 0.01073 69 3S -0.00747 -0.03816 0.00204 -0.03575 0.07002 70 4PX 0.00463 0.00176 -0.00740 -0.00726 0.00173 71 4PY -0.00853 -0.00483 0.00173 0.00247 -0.00719 72 4PZ 0.00242 -0.00183 0.00558 0.00788 0.00350 73 5PX -0.00485 0.00499 -0.00372 -0.00296 -0.00512 74 5PY 0.01372 0.00344 0.01873 0.01715 0.02166 75 5PZ -0.00164 -0.00799 -0.00082 0.00387 -0.03406 76 6PX -0.00152 0.00054 0.00062 -0.00135 -0.01618 77 6PY -0.00592 -0.00770 -0.01516 -0.02812 0.00325 78 6PZ 0.00515 0.00808 -0.00994 -0.00750 0.00135 79 7D 0 0.03199 -0.01085 -0.01537 -0.01358 0.01058 80 7D+1 0.00622 0.02488 -0.00263 -0.00021 -0.00504 81 7D-1 -0.05216 0.00970 0.00489 0.00162 0.01268 82 7D+2 -0.01748 0.00047 0.01753 0.00165 0.01364 83 7D-2 0.00223 -0.01027 0.00725 -0.01050 0.00601 84 8D 0 0.01101 -0.00364 -0.00418 -0.00324 0.00225 85 8D+1 0.00251 0.00807 -0.00080 -0.00024 -0.00044 86 8D-1 -0.01716 0.00326 0.00202 0.00062 0.00216 87 8D+2 -0.00565 0.00027 0.00656 0.00178 0.00291 88 8D-2 0.00113 -0.00339 0.00178 -0.00430 0.00040 89 5 Cu 1S -0.00023 -0.00296 0.00142 0.00142 0.00047 90 2S -0.01610 0.01058 0.01001 -0.01111 -0.01294 91 3S -0.01444 -0.01524 0.02278 0.00102 -0.04959 92 4PX -0.00118 0.00310 -0.00456 -0.00477 -0.00478 93 4PY -0.00219 -0.00611 0.01223 -0.00374 0.00777 94 4PZ -0.00130 -0.00393 -0.00492 -0.00197 0.00351 95 5PX 0.00000 0.00527 -0.00842 -0.00477 0.01194 96 5PY 0.00089 -0.00351 0.00506 -0.00261 -0.02676 97 5PZ -0.00206 -0.00685 0.00096 -0.00229 -0.01969 98 6PX 0.00098 -0.00876 0.00121 -0.00165 0.00999 99 6PY -0.00313 -0.01364 0.00800 0.00157 0.00022 100 6PZ 0.00136 0.00479 -0.00863 -0.00988 0.02257 101 7D 0 -0.00090 -0.01853 -0.02512 -0.05194 -0.01110 102 7D+1 -0.02583 0.00441 -0.01116 -0.00526 -0.00587 103 7D-1 0.04846 0.00778 0.01182 0.03973 0.00595 104 7D+2 0.00389 -0.01244 -0.00210 -0.00415 -0.00135 105 7D-2 0.01660 0.05143 0.00627 0.01789 -0.00601 106 8D 0 -0.00058 -0.00643 -0.00846 -0.01765 -0.00336 107 8D+1 -0.00845 0.00196 -0.00394 -0.00183 -0.00017 108 8D-1 0.01611 0.00235 0.00420 0.01332 0.00038 109 8D+2 0.00128 -0.00461 -0.00021 -0.00107 -0.00047 110 8D-2 0.00583 0.01737 0.00205 0.00606 -0.00264 111 6 Cu 1S 0.00138 -0.00095 0.00142 0.00211 0.00089 112 2S -0.00400 0.03115 0.02168 0.02713 -0.00020 113 3S 0.01082 0.01355 0.03266 0.03873 -0.06498 114 4PX -0.00071 0.01342 -0.00272 0.00319 0.00331 115 4PY 0.00238 -0.00230 0.00167 0.00183 0.00694 116 4PZ -0.00486 -0.00347 0.00095 -0.00404 0.00104 117 5PX -0.00104 0.01500 -0.00302 0.00031 -0.01621 118 5PY -0.01287 -0.01439 0.00545 -0.01452 -0.03403 119 5PZ 0.01205 0.00743 0.00008 0.00863 -0.00879 120 6PX -0.00357 -0.01941 0.00415 -0.00757 0.00065 121 6PY 0.00598 0.01333 0.00679 0.01616 -0.00691 122 6PZ -0.00881 -0.01756 -0.00146 -0.01004 -0.01414 123 7D 0 -0.01762 -0.00299 0.01323 -0.01373 -0.01370 124 7D+1 0.00998 0.01516 -0.01292 -0.00609 -0.00246 125 7D-1 0.01431 0.00202 -0.00463 -0.01936 0.00331 126 7D+2 0.00046 -0.00283 0.01032 0.00842 -0.00336 127 7D-2 -0.00083 0.00886 0.00691 0.02127 0.00527 128 8D 0 -0.00551 -0.00014 0.00440 -0.00408 -0.00331 129 8D+1 0.00303 0.00528 -0.00394 -0.00180 -0.00160 130 8D-1 0.00419 -0.00089 -0.00139 -0.00725 -0.00023 131 8D+2 0.00001 -0.00182 0.00351 0.00216 -0.00055 132 8D-2 -0.00053 0.00226 0.00218 0.00677 0.00108 133 7 Cu 1S -0.00070 0.00130 -0.00257 0.00015 -0.00088 134 2S 0.01767 0.01253 0.00783 -0.01147 -0.01402 135 3S -0.00497 0.02460 -0.01463 -0.01063 -0.00988 136 4PX -0.00608 0.00804 0.00027 0.00494 -0.00288 137 4PY -0.00074 0.00281 0.00276 0.00363 0.00134 138 4PZ -0.00469 0.00384 0.00514 0.01060 -0.00308 139 5PX 0.00564 0.01378 0.00016 0.00027 -0.00178 140 5PY 0.00466 -0.00063 0.00449 0.00378 -0.01190 141 5PZ 0.01060 0.00083 0.00399 0.01266 -0.00560 142 6PX -0.00085 0.00322 -0.00191 -0.00023 0.00567 143 6PY 0.00205 -0.00281 0.00339 0.00142 0.00237 144 6PZ 0.00898 0.00043 0.00062 0.00118 0.00524 145 7D 0 0.00594 -0.00153 -0.01056 -0.00037 0.01500 146 7D+1 -0.04461 -0.01375 0.02434 0.01514 -0.00983 147 7D-1 0.00319 -0.00633 -0.01259 -0.01262 -0.00030 148 7D+2 0.02858 0.02789 -0.02353 0.01202 -0.01499 149 7D-2 0.00038 -0.00226 -0.01132 0.00114 -0.00134 150 8D 0 0.00230 -0.00035 -0.00343 -0.00005 0.00241 151 8D+1 -0.01562 -0.00486 0.00807 0.00478 -0.00239 152 8D-1 0.00163 -0.00102 -0.00456 -0.00418 0.00077 153 8D+2 0.00951 0.00982 -0.00847 0.00328 -0.00326 154 8D-2 0.00034 -0.00113 -0.00332 0.00063 -0.00046 155 8 C 1S -0.00092 -0.00612 0.00877 0.00042 -0.00055 156 2S 0.00232 0.01578 -0.02017 -0.00208 0.00061 157 3S -0.00029 0.00144 -0.02129 0.00764 0.00626 158 4PX -0.01392 -0.01841 -0.00230 -0.02146 -0.00155 159 4PY -0.00837 -0.01799 -0.00901 -0.00461 -0.00103 160 4PZ -0.01437 -0.01550 -0.01516 -0.03366 -0.00556 161 5PX -0.00738 -0.00760 -0.00414 -0.01072 0.00444 162 5PY -0.00652 -0.00587 -0.00593 -0.00396 0.00024 163 5PZ -0.00694 -0.00982 -0.00508 -0.01632 0.00168 164 9 O 1S 0.00086 0.00660 -0.00574 -0.00205 0.00019 165 2S -0.00173 -0.01256 0.01176 0.00356 -0.00031 166 3S -0.00499 -0.01954 0.01728 0.00562 -0.00173 167 4PX 0.01142 0.01332 0.02965 0.03338 0.00269 168 4PY 0.00508 0.04470 -0.01298 0.00684 0.00110 169 4PZ 0.00546 0.02740 0.01748 0.05245 0.00526 170 5PX 0.00859 0.00832 0.01589 0.02022 0.00000 171 5PY 0.00308 0.01751 -0.00088 0.00723 0.00061 172 5PZ 0.00681 0.01966 0.00872 0.02966 0.00253 36 37 38 39 40 36 7D+1 0.74448 37 7D-1 0.00066 0.74815 38 7D+2 0.00208 0.00081 0.75079 39 7D-2 -0.00399 0.00088 0.00467 0.74650 40 8D 0 -0.00129 0.00003 0.00065 0.00003 0.08024 41 8D+1 0.24314 0.00060 0.00019 -0.00139 -0.00034 42 8D-1 0.00068 0.24446 0.00080 -0.00042 -0.00010 43 8D+2 0.00023 0.00075 0.24501 0.00172 0.00037 44 8D-2 -0.00145 -0.00057 0.00158 0.24534 0.00033 45 3 Cu 1S 0.00197 0.00049 0.00002 -0.00183 0.00040 46 2S 0.02471 0.00617 0.00308 -0.00853 0.00368 47 3S 0.10534 0.01002 0.05617 -0.01721 0.00303 48 4PX -0.00935 -0.00227 -0.00717 -0.00577 -0.00077 49 4PY -0.00235 0.00217 -0.00411 0.00629 0.00015 50 4PZ 0.00142 0.00071 -0.00550 -0.00125 0.00241 51 5PX 0.04647 0.01084 0.03925 0.01158 0.00000 52 5PY 0.01323 -0.00461 0.00463 -0.01468 -0.00276 53 5PZ 0.01393 -0.00062 0.02072 0.00346 -0.00837 54 6PX 0.00341 0.00502 0.00046 -0.00297 -0.00242 55 6PY -0.00991 0.00205 0.01008 0.02395 0.00253 56 6PZ 0.01306 -0.00661 0.00126 -0.00881 0.00882 57 7D 0 0.01890 0.00580 -0.00648 0.00271 0.00190 58 7D+1 0.00362 0.00229 -0.01077 -0.01119 0.00207 59 7D-1 0.00289 -0.00333 -0.00792 0.01353 0.00113 60 7D+2 -0.00901 -0.00543 -0.00546 -0.01081 -0.00024 61 7D-2 -0.00772 0.00883 -0.01343 0.01820 -0.00060 62 8D 0 0.00451 0.00180 -0.00147 0.00180 0.00009 63 8D+1 0.00090 0.00054 -0.00145 -0.00274 -0.00042 64 8D-1 0.00055 -0.00082 -0.00198 0.00303 0.00001 65 8D+2 -0.00128 0.00029 -0.00179 -0.00135 0.00050 66 8D-2 -0.00104 0.00071 -0.00337 0.00270 -0.00015 67 4 Cu 1S 0.00063 0.00044 0.00032 0.00043 -0.00020 68 2S 0.01433 -0.01938 -0.00517 0.00765 0.00301 69 3S 0.03427 -0.10436 -0.04887 -0.00995 0.02323 70 4PX -0.00447 -0.00137 -0.00310 0.00220 0.00080 71 4PY -0.00421 0.00955 0.00008 0.00000 -0.00213 72 4PZ 0.00173 -0.01272 -0.00392 -0.00224 -0.00021 73 5PX 0.00384 0.01037 0.02046 -0.00051 -0.00168 74 5PY 0.02966 -0.04325 0.00333 -0.01208 0.00719 75 5PZ -0.01295 0.05190 0.01162 0.01068 -0.01179 76 6PX 0.00052 -0.00053 -0.00376 0.01177 -0.00544 77 6PY -0.01356 -0.00446 0.00126 0.00989 0.00065 78 6PZ -0.01821 -0.00034 0.01221 0.01050 0.00037 79 7D 0 -0.00167 0.02117 0.01506 0.00510 0.00170 80 7D+1 0.01006 0.00845 0.00764 -0.01543 -0.00085 81 7D-1 0.00168 -0.01436 -0.00082 -0.00038 0.00214 82 7D+2 0.00917 0.01117 -0.00107 -0.00071 0.00266 83 7D-2 -0.01664 -0.01149 -0.00404 0.00241 0.00150 84 8D 0 -0.00035 0.00483 0.00429 0.00000 0.00015 85 8D+1 0.00115 0.00109 0.00097 -0.00384 0.00013 86 8D-1 -0.00107 -0.00434 -0.00077 0.00004 0.00003 87 8D+2 0.00190 0.00331 -0.00018 -0.00069 0.00036 88 8D-2 -0.00400 -0.00287 -0.00106 0.00056 -0.00003 89 5 Cu 1S -0.00025 0.00179 0.00205 -0.00047 -0.00020 90 2S -0.02039 0.01164 0.01499 -0.02697 -0.00433 91 3S -0.01736 0.06578 0.02903 -0.12028 -0.01702 92 4PX -0.00103 0.00254 -0.00966 -0.00855 -0.00007 93 4PY 0.00307 -0.00158 -0.00293 0.01328 0.00035 94 4PZ -0.00631 0.00665 0.00011 0.00193 0.00126 95 5PX -0.00127 -0.01854 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115 4PY 0.00174 0.00090 0.00917 -0.01247 0.00112 116 4PZ 0.00126 0.00597 -0.00245 0.00187 0.00050 117 5PX -0.00404 0.00282 -0.01151 0.02302 -0.00542 118 5PY 0.00001 0.01317 -0.05062 0.05109 -0.01176 119 5PZ 0.00391 -0.02449 0.00549 -0.00271 -0.00294 120 6PX 0.01475 0.00296 -0.01736 -0.01080 0.00012 121 6PY 0.00263 -0.00109 0.00036 0.00562 -0.00214 122 6PZ 0.01015 0.01539 -0.00241 0.00017 -0.00513 123 7D 0 -0.00437 -0.00542 -0.00745 0.00700 -0.00377 124 7D+1 -0.00633 0.00978 -0.00044 -0.00121 -0.00100 125 7D-1 0.01917 0.02266 0.00698 -0.00552 0.00137 126 7D+2 0.00162 -0.00327 0.00783 0.02134 -0.00059 127 7D-2 0.00149 0.00430 0.02291 -0.00267 0.00090 128 8D 0 -0.00144 -0.00249 -0.00187 0.00123 -0.00083 129 8D+1 -0.00270 0.00112 -0.00053 0.00020 -0.00061 130 8D-1 0.00418 0.00515 0.00211 -0.00131 -0.00002 131 8D+2 -0.00049 -0.00079 0.00159 0.00396 -0.00003 132 8D-2 0.00029 0.00228 0.00529 -0.00125 0.00008 133 7 Cu 1S -0.00022 0.00054 -0.00004 -0.00179 -0.00024 134 2S -0.03314 -0.00389 0.01151 -0.01725 -0.00505 135 3S -0.13521 0.01246 0.10610 -0.01853 -0.00339 136 4PX 0.01275 0.00163 -0.00634 -0.00336 -0.00102 137 4PY 0.00158 -0.00460 -0.00126 0.00697 0.00041 138 4PZ -0.00675 -0.00109 0.00807 0.00067 -0.00163 139 5PX -0.05145 0.00420 0.04414 0.00877 -0.00081 140 5PY 0.00055 0.00363 -0.00529 -0.01352 -0.00416 141 5PZ 0.03546 0.00009 -0.02701 0.00678 -0.00202 142 6PX -0.00390 -0.00190 0.02354 -0.00994 0.00161 143 6PY 0.00335 -0.01047 0.00151 -0.00080 0.00060 144 6PZ 0.01441 -0.02078 0.00150 -0.00820 0.00147 145 7D 0 -0.01089 -0.00175 -0.01341 -0.00121 0.00237 146 7D+1 -0.01804 -0.00380 0.01194 0.00658 -0.00266 147 7D-1 -0.00209 0.00294 0.00540 -0.01881 0.00060 148 7D+2 0.01238 0.00686 -0.00455 -0.00518 -0.00292 149 7D-2 0.00222 -0.01937 -0.00353 0.01634 -0.00016 150 8D 0 -0.00221 -0.00135 -0.00286 -0.00013 -0.00008 151 8D+1 -0.00547 -0.00101 0.00233 0.00212 -0.00060 152 8D-1 -0.00136 -0.00088 0.00216 -0.00350 0.00050 153 8D+2 0.00197 0.00173 -0.00161 -0.00003 -0.00039 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8D-1 0.00036 0.08001 43 8D+2 -0.00007 0.00041 0.08008 44 8D-2 -0.00052 -0.00044 0.00059 0.08076 45 3 Cu 1S 0.00071 0.00011 0.00005 -0.00064 1.00566 46 2S 0.00880 0.00098 0.00149 -0.00348 0.00986 47 3S 0.03655 0.00249 0.01976 -0.00664 0.00381 48 4PX -0.00190 -0.00044 -0.00055 -0.00075 -0.00167 49 4PY -0.00053 0.00095 -0.00081 0.00293 0.00070 50 4PZ 0.00093 0.00029 -0.00148 -0.00023 -0.00248 51 5PX 0.01524 0.00350 0.01305 0.00371 0.00119 52 5PY 0.00449 -0.00146 0.00143 -0.00483 0.00028 53 5PZ 0.00499 -0.00015 0.00674 0.00100 0.00093 54 6PX 0.00105 0.00172 -0.00004 -0.00125 -0.00005 55 6PY -0.00341 0.00069 0.00313 0.00827 -0.00093 56 6PZ 0.00433 -0.00211 0.00017 -0.00289 0.00019 57 7D 0 0.00340 0.00132 -0.00211 0.00145 -0.00029 58 7D+1 -0.00004 -0.00003 -0.00119 -0.00222 -0.00025 59 7D-1 0.00084 -0.00083 -0.00137 0.00340 0.00005 60 7D+2 -0.00093 -0.00009 -0.00122 -0.00060 -0.00040 61 7D-2 -0.00091 0.00094 -0.00235 0.00364 0.00113 62 8D 0 0.00055 0.00039 -0.00046 0.00078 -0.00014 63 8D+1 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-0.00176 103 7D-1 -0.00256 0.00224 0.00030 0.00067 0.00049 104 7D+2 -0.00086 0.00006 0.00504 -0.00257 -0.00218 105 7D-2 -0.00147 0.00002 -0.00088 -0.00474 0.00194 106 8D 0 -0.00072 0.00092 -0.00046 -0.00049 0.00013 107 8D+1 0.00016 -0.00043 -0.00010 0.00031 -0.00062 108 8D-1 0.00031 0.00010 0.00016 0.00004 0.00014 109 8D+2 -0.00010 0.00033 0.00026 -0.00123 -0.00065 110 8D-2 -0.00051 -0.00016 0.00033 -0.00159 0.00062 111 6 Cu 1S 0.00004 0.00003 -0.00009 -0.00012 -0.00142 112 2S 0.00108 0.00004 -0.00594 0.00692 -0.00380 113 3S 0.00449 -0.00326 -0.02739 0.03167 -0.00368 114 4PX 0.00053 -0.00009 0.00225 0.00059 0.00099 115 4PY 0.00058 0.00044 0.00190 -0.00316 -0.00178 116 4PZ 0.00064 0.00220 -0.00069 0.00045 0.00069 117 5PX -0.00165 0.00080 -0.00352 0.00819 -0.00013 118 5PY 0.00010 0.00385 -0.01681 0.01711 0.00015 119 5PZ 0.00119 -0.00801 0.00181 -0.00080 -0.00127 120 6PX 0.00507 0.00104 -0.00543 -0.00364 0.00109 121 6PY 0.00056 0.00002 -0.00058 0.00196 -0.00156 122 6PZ 0.00391 0.00485 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142 6PX -0.00121 -0.00059 0.00805 -0.00340 0.00058 143 6PY 0.00111 -0.00358 0.00056 -0.00027 -0.00005 144 6PZ 0.00499 -0.00707 0.00066 -0.00249 0.00063 145 7D 0 -0.00219 -0.00055 -0.00268 -0.00011 0.00047 146 7D+1 -0.00504 -0.00063 0.00244 0.00107 0.00234 147 7D-1 -0.00085 -0.00082 0.00139 -0.00356 -0.00023 148 7D+2 0.00245 0.00131 -0.00166 0.00031 0.00055 149 7D-2 0.00077 -0.00396 -0.00090 0.00236 0.00082 150 8D 0 -0.00025 -0.00045 -0.00037 0.00006 0.00056 151 8D+1 -0.00148 -0.00013 0.00026 0.00032 0.00079 152 8D-1 -0.00051 -0.00089 0.00058 -0.00026 -0.00006 153 8D+2 0.00009 0.00023 -0.00058 0.00068 0.00016 154 8D-2 0.00032 -0.00074 -0.00059 -0.00019 0.00023 155 8 C 1S -0.00066 -0.00164 -0.00115 0.00049 0.00005 156 2S 0.00139 0.00275 0.00177 -0.00066 0.00020 157 3S 0.00338 0.01394 0.01097 -0.00553 0.00171 158 4PX -0.00233 0.00358 -0.00076 0.00281 0.00129 159 4PY 0.00012 0.00674 0.00236 -0.00134 0.00002 160 4PZ -0.00236 0.00208 -0.00556 0.00375 0.00174 161 5PX -0.00134 -0.00121 0.00157 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0.00652 0.00713 0.01021 0.00579 146 147 148 149 150 146 7D+1 0.74074 147 7D-1 -0.00479 0.75122 148 7D+2 0.00066 0.00380 0.75465 149 7D-2 -0.00149 0.00045 0.00064 0.75123 150 8D 0 -0.00097 -0.00024 -0.00016 -0.00091 0.08196 151 8D+1 0.24534 -0.00056 -0.00022 0.00049 -0.00033 152 8D-1 -0.00122 0.24623 0.00145 -0.00045 0.00012 153 8D+2 -0.00075 0.00125 0.24774 0.00035 -0.00051 154 8D-2 0.00045 -0.00026 0.00004 0.24675 -0.00040 155 8 C 1S 0.00136 0.00011 -0.00314 -0.00490 -0.00118 156 2S -0.00445 0.00160 0.00986 0.01027 0.00292 157 3S -0.00514 -0.00558 0.01277 0.03362 0.00597 158 4PX -0.00290 0.00966 -0.00484 0.01041 -0.00051 159 4PY -0.00651 0.00540 0.00403 0.01379 0.00055 160 4PZ -0.00519 0.01406 -0.01237 0.00166 -0.00372 161 5PX -0.00261 0.01261 -0.00001 0.00225 -0.00104 162 5PY 0.00476 -0.00104 -0.01317 0.00420 -0.00122 163 5PZ -0.00746 0.00894 -0.00470 0.00796 -0.00185 164 9 O 1S -0.00020 -0.00005 0.00069 0.00125 0.00003 165 2S -0.00008 0.00004 -0.00117 -0.00278 -0.00013 166 3S 0.00371 0.00021 -0.00646 -0.00783 -0.00142 167 4PX 0.00199 -0.00850 0.00004 -0.00902 -0.00066 168 4PY 0.00347 -0.00207 0.00048 -0.00795 -0.00008 169 4PZ 0.00464 -0.00851 0.00988 0.00131 0.00165 170 5PX 0.00160 -0.00816 -0.00179 -0.00483 -0.00031 171 5PY 0.00307 0.00056 0.00216 -0.00555 0.00008 172 5PZ 0.00268 -0.00564 0.00709 -0.00080 0.00143 151 152 153 154 155 151 8D+1 0.08136 152 8D-1 -0.00010 0.08086 153 8D+2 -0.00040 0.00050 0.08149 154 8D-2 0.00047 -0.00028 0.00003 0.08115 155 8 C 1S 0.00065 -0.00011 -0.00149 -0.00186 1.04392 156 2S -0.00190 0.00094 0.00444 0.00414 -0.08964 157 3S -0.00224 -0.00211 0.00454 0.01135 -0.09775 158 4PX -0.00035 0.00229 -0.00093 0.00328 -0.00203 159 4PY -0.00194 0.00033 0.00061 0.00401 -0.01618 160 4PZ -0.00117 0.00375 -0.00282 -0.00045 0.00703 161 5PX -0.00069 0.00395 0.00051 0.00053 -0.00276 162 5PY 0.00157 -0.00074 -0.00423 0.00130 -0.02368 163 5PZ -0.00212 0.00234 -0.00131 0.00221 0.01126 164 9 O 1S 0.00006 -0.00012 -0.00011 0.00012 0.00516 165 2S -0.00025 0.00019 0.00022 -0.00033 -0.00878 166 3S 0.00116 -0.00020 -0.00220 -0.00218 0.00943 167 4PX -0.00006 -0.00164 0.00010 -0.00215 -0.00625 168 4PY 0.00079 0.00086 0.00118 -0.00205 -0.04861 169 4PZ 0.00117 -0.00215 0.00146 0.00097 0.02444 170 5PX 0.00010 -0.00206 -0.00081 -0.00113 -0.00074 171 5PY 0.00092 0.00076 0.00069 -0.00161 -0.00629 172 5PZ 0.00053 -0.00112 0.00158 0.00024 0.00339 156 157 158 159 160 156 2S 0.22979 157 3S 0.18095 0.21892 158 4PX 0.00150 0.01254 0.22805 159 4PY 0.01472 0.11752 0.05022 0.29767 160 4PZ -0.00510 -0.05124 0.08223 -0.00109 0.31757 161 5PX 0.00430 0.00404 0.06633 0.01153 0.04175 162 5PY 0.04620 0.04562 0.01313 0.02640 0.03544 163 5PZ -0.02096 -0.01951 0.04093 0.03542 0.08932 164 9 O 1S -0.00636 0.02568 0.00348 0.02820 -0.01374 165 2S 0.00891 -0.05574 -0.00850 -0.06816 0.03311 166 3S -0.03920 -0.06387 0.00178 0.00591 -0.00272 167 4PX 0.01443 0.00982 0.17011 -0.08040 -0.04963 168 4PY 0.12696 0.00449 -0.08027 -0.19309 0.15324 169 4PZ -0.06199 -0.01222 -0.04981 0.15293 0.02547 170 5PX 0.00169 0.00364 0.04805 -0.03692 -0.04716 171 5PY 0.01812 -0.00752 -0.03585 -0.04184 0.02478 172 5PZ -0.00911 -0.00185 -0.04774 0.02495 -0.01830 161 162 163 164 165 161 5PX 0.02494 162 5PY 0.00860 0.02246 163 5PZ 0.01787 0.00802 0.03956 164 9 O 1S 0.00072 -0.00197 0.00018 1.05919 165 2S -0.00218 -0.00211 0.00247 -0.12883 0.30015 166 3S -0.00249 -0.00792 0.00541 -0.12753 0.26772 167 4PX 0.02664 -0.01239 -0.03529 0.00221 -0.00400 168 4PY -0.01492 0.02212 -0.01133 0.01692 -0.03070 169 4PZ -0.03439 -0.01402 -0.00170 -0.00836 0.01534 170 5PX 0.00130 -0.00972 -0.02435 0.00160 -0.00389 171 5PY -0.01068 -0.00062 -0.00825 0.01383 -0.03342 172 5PZ -0.02408 -0.00966 -0.01881 -0.00666 0.01622 166 167 168 169 170 166 3S 0.27294 167 4PX -0.01650 0.45319 168 4PY -0.12519 0.02809 0.42518 169 4PZ 0.06137 0.07010 0.03958 0.50556 170 5PX -0.00664 0.19314 0.00933 0.04478 0.08708 171 5PY -0.04972 0.00824 0.11728 0.05308 0.00604 172 5PZ 0.02425 0.04529 0.05249 0.21056 0.02963 171 172 171 5PY 0.04068 172 5PZ 0.03313 0.09941 BETA DENSITY MATRIX. 1 2 3 4 5 1 1 Cu 1S 1.00561 2 2S 0.00860 0.18287 3 3S 0.00322 0.09350 0.17176 4 4PX 0.00106 0.00719 -0.00497 0.99604 5 4PY 0.00244 0.01863 -0.02494 0.00023 0.99618 6 4PZ 0.00153 0.01125 -0.02514 0.00008 0.00050 7 5PX -0.00036 -0.01009 -0.01785 0.01723 0.00021 8 5PY -0.00103 -0.02798 -0.04215 -0.00003 0.02080 9 5PZ -0.00132 -0.01632 -0.03373 0.00046 0.00207 10 6PX -0.00009 -0.00093 -0.00512 -0.00827 0.00211 11 6PY -0.00082 0.00760 -0.01192 0.00297 -0.00270 12 6PZ 0.00027 0.00087 -0.00994 0.00027 0.00377 13 7D 0 0.00092 0.00547 0.03367 -0.00037 -0.00198 14 7D+1 -0.00005 -0.00515 -0.04783 -0.00042 -0.00002 15 7D-1 -0.00075 -0.01290 -0.10232 0.00054 -0.00066 16 7D+2 0.00034 0.00668 0.04332 0.00201 -0.00176 17 7D-2 0.00034 -0.00353 -0.00466 0.00061 -0.00074 18 8D 0 0.00051 0.00132 0.01173 -0.00013 -0.00062 19 8D+1 -0.00009 -0.00007 -0.01491 -0.00037 0.00012 20 8D-1 -0.00017 -0.00167 -0.03270 0.00033 -0.00060 21 8D+2 0.00022 0.00040 0.01388 0.00071 -0.00032 22 8D-2 0.00015 -0.00025 -0.00106 -0.00011 -0.00046 23 2 Cu 1S -0.00094 -0.00330 -0.00595 0.00012 0.00052 24 2S -0.00318 0.05077 0.01573 -0.00079 0.00750 25 3S -0.00268 -0.04618 -0.08234 -0.00455 0.00619 26 4PX 0.00021 -0.00019 -0.00024 0.00113 -0.00020 27 4PY -0.00025 -0.00818 -0.00015 -0.00074 -0.00005 28 4PZ -0.00196 -0.02373 -0.01675 -0.00064 -0.00108 29 5PX 0.00060 0.00571 0.00716 -0.00470 0.00112 30 5PY 0.00001 0.02475 0.01245 0.00247 0.00041 31 5PZ -0.00194 0.04069 -0.00961 0.00151 0.00588 32 6PX -0.00037 -0.00321 -0.00538 -0.00273 0.00489 33 6PY 0.00025 0.00515 -0.00531 -0.00017 -0.00004 34 6PZ 0.00033 -0.01970 -0.01929 -0.00585 -0.00353 35 7D 0 -0.00104 -0.00046 0.04159 -0.00105 0.00758 36 7D+1 0.00144 0.01428 0.03449 -0.00733 0.00051 37 7D-1 0.00229 0.02865 0.10647 0.00025 -0.00268 38 7D+2 -0.00067 -0.01100 -0.03635 -0.00093 0.00209 39 7D-2 0.00007 0.00715 0.00937 -0.00476 0.00073 40 8D 0 -0.00036 -0.00056 0.01381 0.00005 0.00236 41 8D+1 0.00046 0.00439 0.01135 -0.00273 0.00013 42 8D-1 0.00081 0.00971 0.03702 0.00021 -0.00140 43 8D+2 -0.00027 -0.00437 -0.01317 -0.00042 0.00087 44 8D-2 0.00002 0.00224 0.00313 -0.00187 0.00026 45 3 Cu 1S 0.00039 -0.00054 -0.00022 -0.00037 -0.00037 46 2S -0.00059 -0.04640 -0.00660 0.00383 -0.00257 47 3S -0.00025 -0.00627 0.01019 -0.00498 0.00301 48 4PX 0.00064 0.00174 0.00221 0.00028 -0.00010 49 4PY 0.00025 -0.00392 0.00756 0.00001 -0.00030 50 4PZ 0.00068 -0.00197 0.00422 -0.00080 -0.00030 51 5PX 0.00008 0.00035 -0.00026 -0.00187 0.00038 52 5PY 0.00009 0.01154 0.00262 -0.00094 0.00084 53 5PZ 0.00033 0.00894 0.00741 -0.00044 0.00115 54 6PX 0.00030 0.00535 0.01008 -0.00502 0.00124 55 6PY 0.00016 -0.00476 0.00005 -0.00030 -0.00117 56 6PZ 0.00008 0.01187 0.00967 0.00127 0.00032 57 7D 0 -0.00029 -0.01594 0.01423 -0.00144 -0.00014 58 7D+1 -0.00149 -0.00992 -0.07858 0.00054 0.00018 59 7D-1 -0.00107 -0.00803 -0.03801 0.00129 -0.00104 60 7D+2 0.00029 -0.00621 0.05620 0.00140 -0.00042 61 7D-2 -0.00062 -0.00871 -0.03582 0.00006 -0.00099 62 8D 0 -0.00001 -0.00650 0.00456 -0.00053 0.00001 63 8D+1 -0.00038 -0.00478 -0.02742 -0.00008 -0.00028 64 8D-1 -0.00028 -0.00267 -0.01308 0.00000 -0.00041 65 8D+2 0.00010 -0.00210 0.01907 0.00049 0.00000 66 8D-2 -0.00016 -0.00292 -0.01189 -0.00006 -0.00034 67 4 Cu 1S -0.00134 -0.00124 -0.00197 0.00050 0.00061 68 2S -0.00290 0.08797 0.03980 0.00144 0.00794 69 3S -0.00303 0.00724 -0.05146 -0.00771 0.02612 70 4PX 0.00047 0.00386 0.00363 0.00083 -0.00001 71 4PY -0.00180 -0.02363 -0.01186 -0.00066 0.00021 72 4PZ -0.00017 -0.00388 -0.00152 -0.00083 0.00076 73 5PX 0.00099 -0.00938 -0.00101 -0.00480 -0.00072 74 5PY -0.00012 0.03975 -0.00968 0.00034 0.00628 75 5PZ 0.00068 0.01304 0.00899 0.00344 -0.00123 76 6PX -0.00052 0.00612 -0.00336 0.00550 -0.00432 77 6PY -0.00179 0.00149 -0.01449 -0.00051 0.00853 78 6PZ -0.00046 0.00520 0.00319 0.00128 -0.00146 79 7D 0 0.00078 -0.00489 -0.01857 0.00289 -0.00696 80 7D+1 -0.00058 0.00234 -0.00880 -0.00273 -0.00079 81 7D-1 0.00213 0.02766 0.08117 -0.00079 0.00560 82 7D+2 -0.00061 -0.02433 -0.07783 0.00453 -0.01123 83 7D-2 0.00092 0.01243 -0.01261 -0.00801 -0.00581 84 8D 0 0.00014 -0.00230 -0.00673 0.00027 0.00005 85 8D+1 -0.00021 0.00166 -0.00284 -0.00088 -0.00027 86 8D-1 0.00074 0.00929 0.02757 -0.00020 0.00120 87 8D+2 -0.00055 -0.00936 -0.02672 0.00089 -0.00011 88 8D-2 0.00003 0.00520 -0.00369 -0.00293 -0.00071 89 5 Cu 1S 0.00059 -0.00020 0.00047 0.00042 -0.00054 90 2S 0.00003 -0.02128 0.00408 -0.00728 0.00103 91 3S 0.00038 0.00701 0.02093 0.00237 -0.00451 92 4PX -0.00074 -0.00339 -0.00168 -0.00020 0.00008 93 4PY 0.00070 -0.00292 0.00422 0.00018 -0.00039 94 4PZ 0.00097 -0.00311 0.00641 0.00010 -0.00042 95 5PX -0.00011 0.00352 -0.00475 -0.00093 0.00045 96 5PY -0.00004 0.00924 0.00380 0.00069 -0.00034 97 5PZ 0.00036 0.01163 0.00595 0.00137 -0.00141 98 6PX 0.00038 -0.00541 0.00054 -0.00114 0.00021 99 6PY 0.00083 0.00482 0.01181 0.00318 -0.00430 100 6PZ 0.00021 0.00847 0.01102 0.00190 0.00114 101 7D 0 -0.00035 -0.00890 0.02499 -0.00058 0.00047 102 7D+1 0.00063 0.01101 0.03310 0.00023 -0.00001 103 7D-1 -0.00299 -0.01286 -0.09162 -0.00095 0.00126 104 7D+2 0.00109 0.00955 0.05887 0.00072 0.00043 105 7D-2 0.00077 0.01431 -0.00271 0.00073 -0.00084 106 8D 0 -0.00009 -0.00226 0.00855 0.00010 -0.00009 107 8D+1 0.00012 0.00422 0.01137 0.00019 0.00029 108 8D-1 -0.00095 -0.00464 -0.03086 -0.00038 0.00016 109 8D+2 0.00037 0.00303 0.02007 0.00016 0.00012 110 8D-2 0.00023 0.00589 -0.00055 0.00039 -0.00024 111 6 Cu 1S 0.00045 -0.00041 -0.00150 -0.00009 -0.00143 112 2S -0.00059 -0.05348 0.00145 0.00035 -0.00396 113 3S 0.00071 -0.01171 0.01225 -0.00089 -0.00913 114 4PX 0.00039 0.00035 0.00268 0.00115 -0.00036 115 4PY 0.00072 -0.00214 0.00539 -0.00030 -0.00037 116 4PZ 0.00025 -0.00408 0.00457 -0.00055 -0.00036 117 5PX 0.00024 -0.00210 0.00553 -0.00276 -0.00092 118 5PY -0.00003 0.00153 0.01280 0.00013 -0.00100 119 5PZ -0.00012 0.01079 0.00209 0.00159 -0.00205 120 6PX 0.00056 0.00946 0.00839 0.00152 -0.00234 121 6PY 0.00057 0.00494 0.00763 -0.00150 -0.00239 122 6PZ -0.00040 0.00415 0.00334 -0.00128 0.00214 123 7D 0 -0.00031 0.00880 0.01691 -0.00073 0.00014 124 7D+1 -0.00049 0.00211 -0.03067 0.00003 -0.00072 125 7D-1 -0.00248 -0.03441 -0.02769 0.00035 0.00141 126 7D+2 0.00151 0.00796 0.02412 0.00090 -0.00046 127 7D-2 -0.00080 -0.01267 0.00767 0.00167 0.00035 128 8D 0 -0.00016 0.00303 0.00521 -0.00005 -0.00014 129 8D+1 -0.00013 -0.00095 -0.01064 0.00006 -0.00067 130 8D-1 -0.00073 -0.01122 -0.00982 0.00000 0.00026 131 8D+2 0.00046 0.00343 0.00862 0.00040 -0.00009 132 8D-2 -0.00023 -0.00487 0.00212 0.00081 0.00015 133 7 Cu 1S -0.00101 -0.00303 -0.00254 0.00048 0.00073 134 2S -0.00304 0.08432 0.03087 0.00826 0.00696 135 3S -0.00102 -0.01089 -0.06054 0.02005 0.00468 136 4PX -0.00197 -0.01861 -0.01217 0.00073 -0.00067 137 4PY -0.00047 -0.00765 -0.00210 0.00090 -0.00023 138 4PZ -0.00070 -0.01143 -0.00583 0.00112 -0.00019 139 5PX -0.00059 0.02832 -0.00887 0.00005 0.00375 140 5PY -0.00016 0.01874 0.00159 0.00048 0.00112 141 5PZ 0.00025 0.03082 0.01270 -0.00163 0.00352 142 6PX -0.00042 -0.01315 -0.01808 0.00895 -0.00014 143 6PY -0.00068 -0.00463 -0.00972 -0.00286 0.00529 144 6PZ -0.00086 0.00091 -0.01145 0.00223 -0.00100 145 7D 0 0.00100 0.00552 -0.01606 -0.00275 -0.00036 146 7D+1 0.00108 0.01767 0.08840 0.00771 0.00712 147 7D-1 0.00148 0.02232 0.07666 0.00694 0.00003 148 7D+2 -0.00107 -0.01003 0.00750 0.00135 0.00802 149 7D-2 0.00119 0.02038 0.08451 0.00986 -0.00028 150 8D 0 0.00013 0.00249 -0.00528 0.00059 0.00038 151 8D+1 0.00052 0.00540 0.03044 0.00069 0.00168 152 8D-1 0.00056 0.00811 0.02565 0.00158 -0.00038 153 8D+2 -0.00020 -0.00267 0.00244 -0.00123 0.00215 154 8D-2 0.00065 0.00706 0.02899 0.00105 -0.00108 155 8 C 1S 0.00003 0.00684 -0.00899 -0.00035 0.00014 156 2S 0.00021 -0.01264 0.01710 0.00100 -0.00055 157 3S 0.00177 -0.02470 0.01810 0.00080 0.00020 158 4PX 0.00015 -0.00435 0.01618 -0.00167 0.00096 159 4PY -0.00066 -0.01292 0.02562 0.00117 0.00068 160 4PZ 0.00013 0.01500 -0.00933 -0.00012 0.00095 161 5PX 0.00037 -0.00435 -0.00241 0.00035 0.00238 162 5PY 0.00107 -0.00952 -0.00081 -0.00060 -0.00024 163 5PZ -0.00003 0.00381 -0.00603 -0.00018 -0.00141 164 9 O 1S -0.00005 -0.00118 -0.00731 0.00007 -0.00010 165 2S 0.00008 0.00378 0.01388 -0.00023 0.00020 166 3S -0.00021 0.00054 0.01827 -0.00030 0.00073 167 4PX 0.00015 -0.00361 0.00257 0.00250 -0.00178 168 4PY 0.00103 -0.00094 -0.02093 -0.00115 -0.00062 169 4PZ 0.00002 -0.02883 0.00684 -0.00020 -0.00104 170 5PX -0.00008 -0.00015 0.00151 0.00116 -0.00207 171 5PY 0.00009 -0.00107 -0.00534 -0.00048 -0.00044 172 5PZ 0.00005 -0.01385 0.00271 0.00003 -0.00035 6 7 8 9 10 6 4PZ 0.99584 7 5PX 0.00057 0.01374 8 5PY 0.00305 0.00250 0.01680 9 5PZ 0.02148 0.00229 0.00803 0.01572 10 6PX 0.00004 -0.00053 0.00100 0.00194 0.00681 11 6PY 0.00540 0.00077 0.00090 0.00185 0.00041 12 6PZ -0.00563 0.00036 0.00275 0.00099 0.00103 13 7D 0 0.00173 -0.00793 -0.01787 0.02360 -0.00012 14 7D+1 -0.00033 0.02666 0.00705 0.00842 0.01931 15 7D-1 -0.00043 0.00424 0.02857 0.03332 0.00276 16 7D+2 0.00101 0.01890 -0.02858 -0.00178 -0.00009 17 7D-2 0.00080 0.02809 -0.00595 -0.00006 0.01245 18 8D 0 -0.00003 -0.00255 -0.00591 0.00746 -0.00015 19 8D+1 -0.00035 0.00850 0.00210 0.00251 0.00652 20 8D-1 -0.00092 0.00134 0.00887 0.01041 0.00092 21 8D+2 0.00050 0.00648 -0.00902 -0.00044 -0.00007 22 8D-2 0.00047 0.00901 -0.00244 0.00004 0.00422 23 2 Cu 1S 0.00016 0.00038 0.00113 0.00219 0.00027 24 2S 0.00793 0.00803 -0.01078 -0.01525 -0.00920 25 3S 0.03215 0.00754 0.01520 0.02227 -0.00572 26 4PX 0.00032 -0.00419 0.00108 -0.00113 0.00553 27 4PY 0.00104 0.00161 -0.00190 -0.00165 0.00117 28 4PZ 0.00033 0.00016 0.00326 0.00553 0.00470 29 5PX -0.00117 0.00512 -0.00277 -0.00094 0.00013 30 5PY -0.00161 -0.00412 -0.00128 0.00288 0.00279 31 5PZ 0.00440 -0.00161 0.00091 0.00742 0.00004 32 6PX -0.00098 0.00537 -0.00222 0.00026 -0.01061 33 6PY -0.00216 -0.00054 0.00442 -0.00044 0.00129 34 6PZ 0.01102 0.00115 0.00748 0.00620 -0.00358 35 7D 0 0.00899 -0.00278 -0.02607 -0.03741 0.00801 36 7D+1 -0.00066 0.01402 -0.00171 -0.00740 -0.00822 37 7D-1 0.00951 0.00296 -0.00821 -0.04837 -0.00722 38 7D+2 -0.00274 0.01126 -0.00616 0.01340 -0.00582 39 7D-2 0.00003 0.01757 -0.00218 0.00103 -0.02418 40 8D 0 0.00032 -0.00102 -0.00859 -0.01234 0.00252 41 8D+1 0.00012 0.00430 -0.00040 -0.00239 -0.00281 42 8D-1 0.00210 0.00084 -0.00312 -0.01607 -0.00230 43 8D+2 -0.00082 0.00397 -0.00176 0.00456 -0.00186 44 8D-2 0.00000 0.00591 -0.00086 0.00043 -0.00821 45 3 Cu 1S -0.00080 -0.00027 -0.00014 -0.00019 -0.00001 46 2S 0.00101 -0.01158 0.00415 -0.00822 -0.00530 47 3S -0.00657 -0.00734 -0.00164 -0.00282 -0.00369 48 4PX -0.00039 -0.00130 0.00017 -0.00071 -0.00408 49 4PY 0.00010 -0.00185 -0.00008 -0.00277 0.00023 50 4PZ -0.00017 0.00025 -0.00011 -0.00179 0.00154 51 5PX -0.00109 0.00434 0.00015 -0.00223 -0.00179 52 5PY -0.00201 0.00073 -0.00136 0.00129 0.00081 53 5PZ -0.00211 -0.00407 -0.00059 0.00196 -0.00124 54 6PX 0.00016 -0.00120 -0.00305 -0.00208 -0.00035 55 6PY 0.00124 0.00082 -0.00083 -0.00016 -0.00393 56 6PZ -0.00387 -0.00095 -0.00355 -0.00263 0.00065 57 7D 0 0.00146 -0.00416 -0.00872 -0.00424 0.00825 58 7D+1 0.00067 0.01344 0.00871 0.01550 -0.00289 59 7D-1 0.00119 0.00475 0.00049 0.00468 0.01120 60 7D+2 -0.00018 -0.00882 -0.00909 -0.01342 -0.02301 61 7D-2 0.00151 0.00208 0.00558 0.00128 -0.00027 62 8D 0 0.00039 -0.00153 -0.00274 -0.00121 0.00271 63 8D+1 -0.00025 0.00457 0.00342 0.00547 -0.00113 64 8D-1 0.00010 0.00189 0.00016 0.00159 0.00379 65 8D+2 -0.00007 -0.00282 -0.00316 -0.00464 -0.00775 66 8D-2 0.00015 0.00067 0.00182 0.00063 0.00001 67 4 Cu 1S 0.00021 -0.00105 0.00058 0.00002 0.00092 68 2S 0.00470 0.00037 -0.01495 -0.00600 0.00065 69 3S 0.00021 -0.00201 0.00840 0.00388 0.01040 70 4PX -0.00010 -0.00278 -0.00174 0.00167 0.00568 71 4PY -0.00103 -0.00088 0.00374 0.00137 0.00332 72 4PZ 0.00018 0.00323 -0.00131 -0.00199 0.00287 73 5PX 0.00097 0.00555 0.00013 -0.00175 -0.00206 74 5PY 0.00578 -0.00356 0.00413 -0.00137 -0.00098 75 5PZ -0.00068 -0.00384 0.00335 0.00064 -0.00199 76 6PX 0.00431 0.00122 0.00149 0.00076 -0.00313 77 6PY 0.00034 0.00385 0.00260 0.00212 -0.00330 78 6PZ 0.00394 0.00180 -0.00158 0.00104 -0.00271 79 7D 0 -0.00464 -0.01367 0.01982 0.02433 0.00453 80 7D+1 0.00134 0.01019 0.00791 0.00180 -0.01485 81 7D-1 -0.00733 0.00296 -0.03021 0.01292 -0.00566 82 7D+2 -0.00369 -0.00659 0.04075 0.01132 0.00431 83 7D-2 0.00062 0.02467 0.02127 -0.00251 -0.00239 84 8D 0 -0.00161 -0.00460 0.00668 0.00821 0.00181 85 8D+1 0.00041 0.00322 0.00250 0.00069 -0.00470 86 8D-1 -0.00245 0.00106 -0.01014 0.00391 -0.00186 87 8D+2 -0.00104 -0.00237 0.01392 0.00407 0.00187 88 8D-2 0.00007 0.00811 0.00669 -0.00087 -0.00113 89 5 Cu 1S -0.00100 0.00019 -0.00053 -0.00015 0.00046 90 2S 0.00171 0.02094 -0.00757 -0.01067 -0.00545 91 3S -0.00403 0.00610 -0.00666 -0.00978 0.00388 92 4PX 0.00036 0.00006 0.00059 0.00000 0.00096 93 4PY -0.00043 -0.00030 0.00040 -0.00159 0.00383 94 4PZ -0.00013 0.00080 -0.00245 -0.00093 0.00207 95 5PX 0.00038 0.00168 0.00037 0.00231 -0.00097 96 5PY -0.00164 0.00130 0.00013 -0.00128 0.00011 97 5PZ -0.00045 -0.00007 -0.00109 0.00155 0.00009 98 6PX -0.00017 0.00070 0.00037 0.00016 0.00078 99 6PY -0.00077 -0.00359 -0.00059 -0.00185 0.00344 100 6PZ -0.00401 -0.00120 -0.00356 -0.00290 -0.00029 101 7D 0 0.00053 -0.00516 -0.01094 -0.00656 0.01894 102 7D+1 -0.00142 0.00189 -0.00239 -0.00550 -0.00414 103 7D-1 0.00093 -0.00700 0.01622 0.01476 -0.00481 104 7D+2 -0.00117 -0.00059 -0.00960 -0.00303 -0.00417 105 7D-2 0.00031 0.00040 0.00466 0.00362 -0.01930 106 8D 0 0.00044 -0.00194 -0.00369 -0.00224 0.00635 107 8D+1 -0.00029 0.00041 -0.00079 -0.00204 -0.00136 108 8D-1 0.00007 -0.00206 0.00565 0.00497 -0.00160 109 8D+2 -0.00017 -0.00029 -0.00321 -0.00119 -0.00136 110 8D-2 0.00030 -0.00023 0.00144 0.00129 -0.00633 111 6 Cu 1S -0.00071 -0.00001 0.00017 0.00015 0.00069 112 2S 0.00009 -0.00117 0.00404 -0.00474 -0.00799 113 3S -0.00188 0.00241 0.01045 0.00328 -0.01178 114 4PX -0.00014 -0.00313 -0.00030 -0.00067 0.00002 115 4PY -0.00083 0.00058 -0.00088 0.00051 -0.00055 116 4PZ 0.00036 0.00081 -0.00090 -0.00237 0.00168 117 5PX -0.00032 0.00945 -0.00248 -0.00001 -0.00544 118 5PY -0.00258 0.00009 0.00219 -0.00151 -0.00312 119 5PZ 0.00036 -0.00372 0.00227 0.00520 0.00012 120 6PX -0.00134 -0.00359 0.00127 -0.00143 0.00285 121 6PY -0.00030 0.00037 -0.00170 -0.00156 -0.00199 122 6PZ -0.00040 0.00037 0.00126 0.00120 0.00085 123 7D 0 0.00152 0.00076 -0.00259 -0.00868 0.00701 124 7D+1 0.00121 -0.00027 0.00819 0.00275 -0.00027 125 7D-1 -0.00007 -0.00032 0.00028 0.00513 0.00221 126 7D+2 -0.00069 -0.00618 -0.00418 -0.00223 0.00073 127 7D-2 -0.00027 -0.00578 -0.00387 0.00070 -0.00696 128 8D 0 0.00098 0.00017 -0.00072 -0.00295 0.00228 129 8D+1 0.00029 0.00020 0.00262 0.00127 -0.00017 130 8D-1 -0.00036 -0.00026 0.00040 0.00215 0.00099 131 8D+2 0.00000 -0.00213 -0.00167 -0.00083 0.00045 132 8D-2 -0.00027 -0.00180 -0.00111 0.00026 -0.00214 133 7 Cu 1S 0.00041 0.00081 0.00017 0.00085 0.00015 134 2S 0.00604 -0.01860 -0.00883 -0.00745 0.00207 135 3S 0.00939 0.01113 0.00979 0.00704 0.01041 136 4PX -0.00025 0.00339 0.00260 0.00173 -0.00333 137 4PY 0.00020 -0.00067 -0.00160 -0.00010 -0.00629 138 4PZ 0.00031 -0.00080 0.00150 -0.00226 -0.00615 139 5PX 0.00238 0.00600 -0.00165 0.00161 0.00195 140 5PY 0.00145 0.00433 -0.00091 0.00160 0.00141 141 5PZ -0.00138 0.00328 -0.00144 0.00154 -0.00017 142 6PX -0.00081 0.00581 0.00366 0.00391 0.00223 143 6PY -0.00216 0.00060 0.00321 0.00412 0.00369 144 6PZ 0.00179 -0.00070 0.00302 0.00520 0.00194 145 7D 0 -0.00783 0.00930 -0.00256 0.02925 0.00684 146 7D+1 -0.00180 -0.03323 -0.02984 -0.01246 -0.00132 147 7D-1 -0.00178 -0.03053 -0.00538 0.00346 0.00084 148 7D+2 0.00348 -0.00622 -0.02854 -0.00429 -0.01222 149 7D-2 0.00711 -0.03385 -0.01010 -0.02693 -0.00722 150 8D 0 -0.00219 0.00308 -0.00092 0.00983 0.00219 151 8D+1 -0.00124 -0.01109 -0.01010 -0.00452 -0.00038 152 8D-1 -0.00103 -0.01016 -0.00196 0.00108 0.00003 153 8D+2 0.00058 -0.00232 -0.00951 -0.00146 -0.00412 154 8D-2 0.00165 -0.01124 -0.00359 -0.00907 -0.00235 155 8 C 1S 0.00072 0.00065 0.00067 -0.00146 0.00204 156 2S -0.00158 -0.00021 -0.00247 0.00296 -0.00671 157 3S -0.00187 -0.00610 -0.00005 0.00506 0.00044 158 4PX -0.00018 0.00420 -0.00464 -0.00067 0.00165 159 4PY -0.00170 -0.00369 -0.00194 0.00303 0.01002 160 4PZ 0.00090 0.00229 0.00113 -0.00085 -0.00101 161 5PX 0.00151 0.00041 0.00053 0.00118 0.00011 162 5PY -0.00129 -0.00153 0.00296 0.00300 0.00053 163 5PZ 0.00287 0.00022 0.00114 -0.00089 0.00078 164 9 O 1S -0.00010 0.00038 0.00140 0.00072 -0.00422 165 2S 0.00052 -0.00063 -0.00282 -0.00176 0.00808 166 3S -0.00075 -0.00079 -0.00244 -0.00100 0.01201 167 4PX -0.00049 -0.00565 0.00618 0.00143 0.00097 168 4PY 0.00047 0.00624 0.00193 0.00043 -0.01606 169 4PZ -0.00147 -0.00048 0.00085 0.00266 0.01010 170 5PX -0.00064 -0.00337 0.00331 0.00047 0.00074 171 5PY -0.00011 0.00260 0.00013 -0.00017 -0.00492 172 5PZ -0.00127 0.00000 0.00021 0.00137 0.00284 11 12 13 14 15 11 6PY 0.00864 12 6PZ 0.00040 0.00754 13 7D 0 -0.00954 0.00981 0.74229 14 7D+1 0.00723 0.01452 0.00060 0.75551 15 7D-1 0.03539 0.02423 -0.00239 -0.00142 0.75222 16 7D+2 -0.02197 -0.01098 -0.00493 -0.00326 0.00224 17 7D-2 0.00677 0.00276 0.00033 -0.00338 -0.00261 18 8D 0 -0.00326 0.00328 0.24550 0.00069 -0.00054 19 8D+1 0.00260 0.00499 0.00040 0.24938 -0.00005 20 8D-1 0.01223 0.00831 -0.00075 0.00013 0.24900 21 8D+2 -0.00760 -0.00386 -0.00093 -0.00036 0.00006 22 8D-2 0.00251 0.00097 -0.00031 -0.00032 -0.00031 23 2 Cu 1S 0.00140 0.00051 0.00296 -0.00108 -0.00026 24 2S -0.00110 -0.00261 0.03736 -0.00393 0.00586 25 3S 0.01635 0.01011 0.10473 -0.02205 0.07038 26 4PX -0.00103 -0.00060 0.00020 0.00590 0.00051 27 4PY 0.00371 -0.00566 -0.01160 0.00095 0.00145 28 4PZ 0.00405 -0.00547 -0.01050 0.00087 -0.01032 29 5PX -0.00047 -0.00223 -0.00880 -0.03333 0.00589 30 5PY -0.00236 0.00167 0.04925 -0.00380 -0.01516 31 5PZ 0.00576 0.00223 0.06187 -0.01725 0.03843 32 6PX 0.00384 -0.00382 -0.02437 -0.03224 0.03764 33 6PY -0.00945 0.00565 -0.01775 0.01611 -0.04039 34 6PZ -0.00741 0.00575 -0.02902 -0.01166 -0.01483 35 7D 0 0.01850 -0.00743 -0.00497 0.00120 -0.02017 36 7D+1 -0.01151 -0.00155 0.00101 0.02125 0.00319 37 7D-1 -0.01553 0.00022 -0.02121 0.00000 0.00790 38 7D+2 0.01389 -0.00750 0.00752 -0.00101 -0.00576 39 7D-2 0.00561 -0.00418 0.00016 0.01225 -0.00079 40 8D 0 0.00636 -0.00222 0.00001 0.00006 -0.00287 41 8D+1 -0.00388 -0.00064 -0.00016 0.00282 0.00093 42 8D-1 -0.00534 0.00015 -0.00366 -0.00020 0.00083 43 8D+2 0.00465 -0.00250 0.00088 -0.00044 -0.00029 44 8D-2 0.00205 -0.00153 0.00011 0.00243 0.00000 45 3 Cu 1S -0.00002 -0.00032 -0.00090 -0.00170 -0.00040 46 2S -0.01176 -0.00454 -0.00657 -0.01210 -0.00907 47 3S -0.00845 -0.01028 -0.04390 -0.09379 0.01540 48 4PX -0.00156 0.00193 0.00030 -0.00138 0.00050 49 4PY -0.00294 -0.00194 -0.00175 -0.00100 -0.00018 50 4PZ -0.00057 -0.00309 -0.00101 0.00001 -0.00089 51 5PX -0.00172 -0.00287 -0.00309 -0.01128 0.00385 52 5PY 0.00024 0.00144 0.00193 -0.00738 -0.00342 53 5PZ -0.00294 -0.00306 -0.00914 -0.01956 0.00429 54 6PX -0.00114 0.00046 -0.01245 0.00447 0.00075 55 6PY 0.00205 -0.00170 -0.00246 -0.01541 0.01930 56 6PZ 0.00268 -0.00161 0.00752 -0.01374 0.00958 57 7D 0 0.00829 -0.02253 -0.00035 -0.00135 -0.00403 58 7D+1 -0.00596 0.00687 -0.00324 -0.00387 -0.00430 59 7D-1 0.00393 0.00431 -0.00371 -0.00461 0.00044 60 7D+2 0.01398 -0.01464 -0.00146 -0.00225 -0.00041 61 7D-2 -0.00292 0.00428 -0.00816 -0.00168 0.00091 62 8D 0 0.00254 -0.00768 -0.00075 -0.00094 -0.00158 63 8D+1 -0.00222 0.00198 -0.00198 -0.00301 -0.00202 64 8D-1 0.00141 0.00156 -0.00183 -0.00271 0.00011 65 8D+2 0.00456 -0.00486 0.00025 -0.00118 -0.00016 66 8D-2 -0.00090 0.00129 -0.00281 -0.00161 0.00029 67 4 Cu 1S 0.00033 0.00145 -0.00110 -0.00011 -0.00101 68 2S 0.00638 -0.00636 -0.02633 -0.00079 -0.00120 69 3S 0.01609 0.00506 -0.05538 -0.01843 0.05631 70 4PX 0.00120 -0.00254 -0.00050 -0.00034 0.00142 71 4PY -0.00243 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-0.01026 -0.00339 0.02247 0.05560 -0.07391 92 4PX 0.00169 -0.00277 -0.00056 -0.00042 0.00059 93 4PY -0.00434 0.00060 -0.00036 0.00146 -0.00040 94 4PZ 0.00006 -0.00483 -0.00063 0.00015 -0.00147 95 5PX 0.00364 0.00030 -0.00907 -0.00154 0.00726 96 5PY -0.00178 -0.00005 0.00876 0.00620 -0.00979 97 5PZ -0.00081 -0.00064 0.00182 0.00563 -0.01169 98 6PX -0.00057 0.00072 0.00944 0.00226 0.00042 99 6PY -0.00307 0.00226 -0.00374 0.00749 -0.01063 100 6PZ 0.00310 -0.00123 0.01960 0.00351 0.00942 101 7D 0 0.01264 -0.02072 0.00332 -0.00181 0.00007 102 7D+1 0.00409 -0.00099 0.00209 -0.00008 0.00571 103 7D-1 0.00392 -0.00404 0.00059 0.00188 -0.00446 104 7D+2 -0.00543 -0.00528 0.00534 -0.00391 -0.00102 105 7D-2 -0.00321 -0.00092 0.00081 -0.00209 0.00354 106 8D 0 0.00426 -0.00685 0.00090 -0.00047 -0.00054 107 8D+1 0.00149 -0.00017 0.00089 -0.00075 0.00321 108 8D-1 0.00118 -0.00147 0.00005 0.00127 -0.00276 109 8D+2 -0.00205 -0.00166 0.00169 -0.00207 -0.00009 110 8D-2 -0.00092 -0.00023 -0.00029 -0.00080 0.00186 111 6 Cu 1S -0.00011 0.00072 -0.00065 -0.00040 -0.00098 112 2S -0.01360 -0.00784 -0.00919 -0.00444 -0.00447 113 3S -0.01887 0.00014 -0.02322 0.00152 -0.04943 114 4PX -0.00229 0.00145 0.00036 -0.00218 -0.00021 115 4PY -0.00021 -0.00185 0.00150 0.00006 -0.00054 116 4PZ -0.00098 -0.00199 -0.00205 0.00031 -0.00200 117 5PX -0.00113 -0.00394 -0.00422 0.00816 -0.00071 118 5PY -0.00814 -0.00052 0.00210 -0.00658 -0.02286 119 5PZ 0.00022 -0.00317 -0.00725 0.00050 0.00513 120 6PX -0.00192 0.00205 0.00430 0.01761 -0.01906 121 6PY -0.00094 0.00140 -0.00638 -0.00667 -0.00024 122 6PZ -0.00368 0.00007 -0.00317 0.01354 -0.01665 123 7D 0 0.00042 0.00780 -0.00277 0.00221 0.00133 124 7D+1 0.00982 -0.00849 -0.00363 -0.00026 -0.00160 125 7D-1 0.00290 -0.01065 0.00636 -0.00106 -0.00579 126 7D+2 -0.00541 0.00145 0.00465 0.00257 0.00288 127 7D-2 -0.00628 0.01183 0.00138 0.00007 -0.00372 128 8D 0 0.00029 0.00262 -0.00089 0.00080 0.00171 129 8D+1 0.00291 -0.00301 -0.00094 0.00028 -0.00090 130 8D-1 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0.00028 0.00028 0.00037 -0.00002 94 4PZ -0.00005 0.00149 -0.00038 0.00007 -0.00036 95 5PX 0.00746 0.00093 -0.00324 -0.00067 0.00275 96 5PY -0.00212 0.00148 0.00293 0.00220 -0.00324 97 5PZ -0.00546 0.00068 0.00056 0.00178 -0.00393 98 6PX -0.01240 -0.01024 0.00320 0.00077 0.00004 99 6PY -0.02378 -0.01358 -0.00127 0.00255 -0.00340 100 6PZ 0.00510 0.00914 0.00659 0.00143 0.00348 101 7D 0 0.00129 0.00570 0.00081 -0.00038 -0.00027 102 7D+1 -0.00138 -0.00043 0.00086 -0.00033 0.00307 103 7D-1 0.00388 0.00301 -0.00044 0.00140 -0.00285 104 7D+2 0.00166 -0.00133 0.00157 -0.00181 0.00001 105 7D-2 -0.00417 -0.00005 -0.00025 -0.00058 0.00194 106 8D 0 -0.00009 0.00219 0.00019 -0.00008 -0.00026 107 8D+1 -0.00052 0.00009 0.00035 -0.00034 0.00149 108 8D-1 0.00195 0.00211 -0.00020 0.00065 -0.00137 109 8D+2 0.00063 -0.00081 0.00051 -0.00084 0.00006 110 8D-2 -0.00169 -0.00021 -0.00028 -0.00022 0.00091 111 6 Cu 1S 0.00067 -0.00096 -0.00025 -0.00014 -0.00023 112 2S -0.00239 -0.00383 -0.00259 -0.00221 -0.00312 113 3S 0.02284 -0.06687 -0.00765 0.00018 -0.01794 114 4PX -0.00243 -0.00223 0.00010 -0.00087 0.00020 115 4PY 0.00224 -0.00058 0.00084 0.00009 0.00005 116 4PZ -0.00014 0.00048 -0.00091 -0.00010 -0.00052 117 5PX 0.01564 0.00337 -0.00127 0.00253 -0.00057 118 5PY -0.00077 -0.00533 0.00070 -0.00241 -0.00816 119 5PZ 0.00622 -0.01278 -0.00251 0.00037 0.00142 120 6PX -0.01773 -0.01644 0.00137 0.00595 -0.00609 121 6PY 0.00381 0.00329 -0.00211 -0.00210 -0.00003 122 6PZ 0.01516 -0.02155 -0.00103 0.00436 -0.00561 123 7D 0 -0.00034 -0.00035 -0.00112 0.00117 0.00126 124 7D+1 -0.00077 0.00268 -0.00082 0.00016 -0.00110 125 7D-1 0.00756 -0.00442 0.00198 -0.00081 -0.00337 126 7D+2 -0.00138 0.00106 0.00161 0.00141 0.00167 127 7D-2 0.00250 -0.00141 0.00024 0.00008 -0.00193 128 8D 0 -0.00018 -0.00014 -0.00035 0.00043 0.00085 129 8D+1 0.00007 0.00094 -0.00018 0.00015 -0.00055 130 8D-1 0.00378 -0.00183 0.00071 -0.00045 -0.00187 131 8D+2 -0.00013 0.00150 0.00064 0.00081 0.00079 132 8D-2 0.00128 -0.00046 0.00011 0.00015 -0.00095 133 7 Cu 1S 0.00201 0.00073 -0.00076 0.00032 -0.00012 134 2S 0.02645 0.01893 -0.00633 0.00473 0.00321 135 3S 0.06941 0.04534 -0.01440 0.03837 0.01890 136 4PX -0.00198 -0.01083 -0.00036 -0.00203 -0.00139 137 4PY -0.01092 -0.00171 -0.00049 -0.00153 0.00074 138 4PZ -0.00568 -0.00823 0.00254 0.00142 0.00063 139 5PX 0.02663 0.04259 -0.00492 0.01481 0.00863 140 5PY 0.03780 -0.00329 -0.00413 0.00862 0.00017 141 5PZ 0.03271 0.03666 -0.01051 -0.00654 0.00048 142 6PX 0.00986 -0.00331 -0.00072 -0.00358 0.00190 143 6PY 0.00779 -0.01506 -0.00031 -0.00262 -0.00018 144 6PZ -0.00740 -0.01247 -0.00068 -0.01471 0.00188 145 7D 0 -0.00160 -0.00202 0.00069 0.00144 0.00209 146 7D+1 0.00130 -0.01144 0.00564 0.00001 0.00168 147 7D-1 -0.01295 -0.00052 0.00248 -0.00007 -0.00005 148 7D+2 0.01503 -0.01436 -0.00024 -0.00159 -0.00296 149 7D-2 -0.01839 -0.00335 -0.00141 -0.00263 0.00021 150 8D 0 -0.00119 0.00050 -0.00001 -0.00065 0.00011 151 8D+1 0.00026 -0.00140 0.00119 -0.00048 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0.00297 -0.00056 -0.00035 0.00012 172 5PZ 0.00463 0.00081 0.00144 -0.00044 -0.00052 21 22 23 24 25 21 8D+2 0.08206 22 8D-2 -0.00073 0.08246 23 2 Cu 1S 0.00028 -0.00002 1.00408 24 2S 0.00087 0.00115 0.00542 0.14400 25 3S -0.00568 0.00524 0.01771 0.01151 0.27134 26 4PX -0.00050 0.00051 0.00088 0.00230 -0.02633 27 4PY -0.00110 0.00016 0.00299 0.01699 -0.03428 28 4PZ 0.00076 0.00014 -0.00185 -0.00875 0.03216 29 5PX 0.00582 -0.00066 -0.00186 -0.00039 -0.02272 30 5PY 0.00075 -0.00292 -0.00220 -0.02173 -0.04423 31 5PZ -0.00105 0.00101 0.00218 0.00955 0.03381 32 6PX 0.01932 0.01062 -0.00097 0.01764 0.00789 33 6PY -0.00952 -0.00355 -0.00362 0.01180 -0.03043 34 6PZ 0.00096 0.00368 0.00216 -0.01717 0.00685 35 7D 0 0.00249 0.00078 0.00010 0.00011 0.00342 36 7D+1 0.00226 0.00383 0.00046 -0.00499 -0.04071 37 7D-1 -0.00318 -0.00044 0.00039 -0.00799 -0.09055 38 7D+2 -0.00029 -0.00012 0.00004 -0.00295 -0.04389 39 7D-2 0.00174 -0.00032 -0.00013 0.00598 0.07057 40 8D 0 0.00058 0.00027 0.00020 -0.00017 0.00193 41 8D+1 0.00102 0.00070 0.00030 -0.00248 -0.01313 42 8D-1 -0.00074 -0.00031 0.00009 -0.00352 -0.03063 43 8D+2 0.00010 -0.00012 0.00000 -0.00124 -0.01473 44 8D-2 0.00060 0.00007 0.00024 0.00230 0.02503 45 3 Cu 1S 0.00002 0.00004 -0.00093 -0.00318 -0.00263 46 2S -0.00257 -0.00544 -0.00331 0.05032 -0.04673 47 3S 0.01127 0.00459 -0.00595 0.01539 -0.08275 48 4PX -0.00024 -0.00040 -0.00025 -0.00943 -0.03084 49 4PY -0.00029 -0.00001 0.00028 0.00215 -0.01001 50 4PZ 0.00003 0.00023 -0.00039 -0.00502 -0.00670 51 5PX 0.00301 0.00103 -0.00204 0.01967 -0.02066 52 5PY 0.00003 0.00033 -0.00036 -0.00361 -0.00194 53 5PZ 0.00455 0.00252 -0.00138 0.00245 -0.01919 54 6PX 0.00270 0.00446 -0.00079 -0.00143 -0.01649 55 6PY 0.00453 0.00449 0.00075 0.00361 0.00963 56 6PZ -0.00305 0.00142 -0.00103 0.00865 -0.00576 57 7D 0 -0.00010 0.00038 -0.00145 -0.01080 -0.03279 58 7D+1 0.00063 -0.00170 -0.00016 0.01091 0.06640 59 7D-1 -0.00260 0.00000 0.00047 0.00635 -0.00451 60 7D+2 0.00022 -0.00071 0.00171 0.02221 0.09692 61 7D-2 -0.00072 -0.00015 0.00230 0.02737 0.04729 62 8D 0 0.00017 0.00012 -0.00053 -0.00408 -0.01120 63 8D+1 0.00025 -0.00082 -0.00014 0.00420 0.02189 64 8D-1 -0.00097 0.00010 0.00018 0.00225 -0.00151 65 8D+2 0.00014 -0.00022 0.00063 0.00759 0.03244 66 8D-2 -0.00026 0.00002 0.00081 0.00854 0.01578 67 4 Cu 1S -0.00105 0.00013 -0.00152 -0.00267 0.00372 68 2S -0.01312 -0.00538 -0.00428 0.05004 -0.03701 69 3S -0.04141 -0.01044 -0.00292 0.00783 0.00406 70 4PX -0.00149 0.00277 0.00005 -0.00378 0.00848 71 4PY 0.00282 0.00129 -0.00111 -0.01477 -0.00227 72 4PZ 0.00115 0.00055 0.00137 0.01380 0.01190 73 5PX 0.01214 -0.01190 0.00077 0.00767 -0.00490 74 5PY -0.02421 -0.01915 -0.00097 0.00902 -0.01396 75 5PZ -0.00628 -0.00214 0.00226 -0.02368 0.00352 76 6PX 0.00243 -0.00351 -0.00018 0.00376 0.00198 77 6PY 0.00616 -0.00096 0.00038 0.01319 0.01159 78 6PZ 0.00591 0.00257 0.00059 0.01029 0.01219 79 7D 0 -0.00190 -0.00079 -0.00079 -0.00700 0.06427 80 7D+1 0.00012 0.00047 -0.00026 0.00893 0.03650 81 7D-1 0.00018 0.00139 -0.00020 -0.02373 -0.10996 82 7D+2 -0.00400 -0.00416 -0.00116 -0.01615 -0.06489 83 7D-2 -0.00162 0.00353 0.00163 0.02418 -0.00359 84 8D 0 -0.00050 -0.00038 -0.00026 -0.00324 0.02098 85 8D+1 -0.00011 -0.00023 -0.00013 0.00314 0.01281 86 8D-1 -0.00004 0.00056 -0.00003 -0.00698 -0.03699 87 8D+2 -0.00111 -0.00077 -0.00040 -0.00716 -0.02183 88 8D-2 0.00082 0.00007 0.00048 0.00916 -0.00083 89 5 Cu 1S -0.00003 0.00045 -0.00111 -0.00350 -0.00046 90 2S 0.00441 0.00430 -0.00224 0.09515 -0.03673 91 3S -0.00620 0.00852 -0.00256 0.02975 -0.11359 92 4PX -0.00003 0.00004 0.00069 0.00872 0.01473 93 4PY 0.00033 0.00015 0.00004 -0.00568 -0.02547 94 4PZ -0.00023 0.00017 -0.00049 -0.00364 0.00041 95 5PX 0.00243 0.00032 0.00006 -0.00917 0.02014 96 5PY -0.00062 0.00029 -0.00089 0.01265 -0.01736 97 5PZ -0.00193 0.00036 0.00034 0.00100 -0.00640 98 6PX -0.00405 -0.00350 0.00079 0.00260 0.02005 99 6PY -0.00793 -0.00448 -0.00084 -0.01534 -0.03017 100 6PZ 0.00157 0.00308 -0.00017 0.00449 -0.00097 101 7D 0 0.00009 0.00246 -0.00117 -0.02301 -0.08598 102 7D+1 -0.00070 -0.00011 0.00004 -0.00239 -0.03557 103 7D-1 0.00220 0.00213 -0.00092 -0.00469 0.03441 104 7D+2 0.00019 -0.00063 -0.00172 -0.02010 -0.01051 105 7D-2 -0.00143 -0.00001 -0.00121 -0.03239 -0.15620 106 8D 0 -0.00016 0.00093 -0.00074 -0.00820 -0.02953 107 8D+1 -0.00027 0.00005 -0.00016 -0.00137 -0.01255 108 8D-1 0.00099 0.00105 -0.00028 -0.00117 0.01151 109 8D+2 0.00008 -0.00033 -0.00070 -0.00640 -0.00367 110 8D-2 -0.00061 -0.00007 -0.00094 -0.01188 -0.05343 111 6 Cu 1S 0.00006 -0.00036 -0.00153 -0.00274 0.00373 112 2S 0.00020 -0.00193 -0.00434 0.04998 -0.03731 113 3S 0.00854 -0.02378 -0.00309 0.00684 0.00335 114 4PX -0.00114 -0.00086 -0.00073 -0.00790 -0.00539 115 4PY 0.00083 0.00004 -0.00159 -0.01714 -0.01099 116 4PZ -0.00044 0.00020 0.00025 0.00768 -0.00858 117 5PX 0.00535 0.00109 -0.00123 0.01965 0.00019 118 5PY -0.00007 -0.00235 -0.00222 0.01602 -0.01110 119 5PZ 0.00234 -0.00420 -0.00065 -0.00605 0.01032 120 6PX -0.00574 -0.00558 -0.00069 -0.01180 -0.01338 121 6PY 0.00106 0.00105 0.00006 0.00362 0.00205 122 6PZ 0.00532 -0.00731 -0.00025 -0.01181 -0.01029 123 7D 0 -0.00057 0.00006 0.00097 0.01270 -0.06423 124 7D+1 0.00012 0.00124 0.00028 0.00220 0.02088 125 7D-1 0.00343 -0.00218 -0.00185 -0.02125 -0.02306 126 7D+2 -0.00066 0.00089 -0.00037 -0.02476 -0.08929 127 7D-2 0.00095 -0.00029 0.00011 0.01572 0.09320 128 8D 0 -0.00021 0.00002 0.00026 0.00498 -0.02098 129 8D+1 0.00015 0.00043 0.00009 0.00202 0.00717 130 8D-1 0.00156 -0.00086 -0.00061 -0.00880 -0.00775 131 8D+2 -0.00012 0.00068 -0.00008 -0.00840 -0.03048 132 8D-2 0.00046 -0.00010 -0.00002 0.00442 0.03113 133 7 Cu 1S 0.00079 0.00049 -0.00186 -0.00632 0.00288 134 2S 0.00760 0.00658 -0.00518 0.04120 -0.05569 135 3S 0.02282 0.01511 0.00187 -0.02973 -0.03919 136 4PX 0.00058 -0.00206 -0.00160 -0.01165 -0.00644 137 4PY -0.00343 0.00103 0.00037 0.00073 0.00452 138 4PZ -0.00142 -0.00197 0.00092 0.00760 0.00257 139 5PX 0.00860 0.01446 -0.00089 0.01195 -0.01234 140 5PY 0.01246 -0.00108 -0.00020 0.00367 0.00041 141 5PZ 0.01064 0.01254 0.00069 -0.00974 0.00852 142 6PX 0.00354 -0.00132 0.00058 -0.00334 -0.00798 143 6PY 0.00266 -0.00512 -0.00041 -0.00547 -0.00469 144 6PZ -0.00233 -0.00427 -0.00021 0.00469 0.00747 145 7D 0 0.00009 0.00104 0.00043 -0.00390 0.00480 146 7D+1 -0.00062 -0.00147 -0.00054 -0.03399 -0.13586 147 7D-1 -0.00212 -0.00048 -0.00071 -0.01686 0.01615 148 7D+2 0.00160 -0.00161 0.00016 0.00885 0.12083 149 7D-2 -0.00471 -0.00252 0.00116 0.00715 0.00431 150 8D 0 -0.00019 0.00073 0.00018 -0.00085 0.00144 151 8D+1 -0.00026 0.00032 -0.00031 -0.01129 -0.04642 152 8D-1 0.00004 -0.00019 -0.00023 -0.00539 0.00565 153 8D+2 -0.00036 0.00076 0.00019 0.00338 0.04124 154 8D-2 -0.00098 -0.00133 0.00045 0.00291 0.00104 155 8 C 1S -0.00154 -0.00013 -0.00087 0.01183 0.00234 156 2S 0.00307 0.00125 0.00149 -0.02067 -0.00340 157 3S 0.00434 -0.00705 0.00308 -0.06783 -0.00829 158 4PX 0.00358 0.00200 0.00004 0.00183 -0.00513 159 4PY 0.00311 -0.00015 -0.00151 -0.03290 -0.02723 160 4PZ -0.00191 0.00062 0.00057 0.01206 0.01381 161 5PX -0.00269 -0.00147 0.00037 -0.00583 0.00124 162 5PY 0.00037 -0.00519 0.00039 -0.02830 -0.01348 163 5PZ 0.00069 -0.00357 -0.00045 0.01596 0.00467 164 9 O 1S 0.00021 -0.00023 -0.00011 -0.00222 0.00547 165 2S -0.00042 0.00052 0.00032 0.00724 -0.01042 166 3S -0.00105 0.00063 -0.00141 -0.00058 -0.02648 167 4PX -0.00236 -0.00123 0.00042 -0.00620 -0.00101 168 4PY -0.00043 0.00076 0.00240 0.02225 0.02336 169 4PZ 0.00292 -0.00099 -0.00131 -0.00449 -0.01142 170 5PX -0.00049 -0.00098 -0.00001 -0.00233 -0.00188 171 5PY -0.00063 0.00094 0.00008 0.01143 0.00561 172 5PZ 0.00168 0.00024 -0.00004 -0.00313 -0.00241 26 27 28 29 30 26 4PX 0.99940 27 4PY -0.00097 0.99778 28 4PZ 0.00019 0.00120 0.99842 29 5PX 0.01018 0.00622 -0.00063 0.04986 30 5PY 0.00690 0.01676 -0.00621 -0.00566 0.03519 31 5PZ -0.00090 -0.00575 0.01617 -0.00016 0.00844 32 6PX -0.02254 0.00775 -0.00668 0.00225 -0.00870 33 6PY 0.00856 -0.01111 -0.01278 -0.00157 0.00678 34 6PZ -0.00704 -0.01216 -0.01791 -0.00275 0.00203 35 7D 0 0.00061 0.00182 0.00282 -0.00534 -0.03132 36 7D+1 0.00048 -0.00145 -0.00065 -0.00653 0.01469 37 7D-1 -0.00064 -0.00076 0.00037 0.00776 -0.00848 38 7D+2 -0.00234 0.00068 0.00020 0.03779 -0.02382 39 7D-2 -0.00220 0.00118 -0.00104 0.04299 -0.00885 40 8D 0 0.00057 0.00055 0.00124 -0.00150 -0.01025 41 8D+1 0.00021 -0.00056 -0.00014 -0.00206 0.00510 42 8D-1 -0.00024 0.00003 -0.00038 0.00256 -0.00202 43 8D+2 -0.00050 0.00051 -0.00011 0.01245 -0.00742 44 8D-2 -0.00077 -0.00026 -0.00045 0.01399 -0.00370 45 3 Cu 1S 0.00180 0.00074 0.00039 0.00188 0.00078 46 2S 0.02234 0.00583 0.00945 -0.03940 -0.00329 47 3S 0.01365 0.00858 0.00382 0.00706 0.01235 48 4PX 0.00069 -0.00093 0.00041 0.00272 0.00486 49 4PY 0.00047 0.00042 0.00093 -0.00031 -0.00178 50 4PZ -0.00140 0.00010 0.00030 0.00658 0.00000 51 5PX 0.00317 0.00551 0.00087 0.00901 -0.00057 52 5PY 0.00186 -0.00183 -0.00171 0.00105 0.00164 53 5PZ 0.00394 0.00046 -0.00191 -0.00175 0.00398 54 6PX -0.00422 -0.00069 -0.00590 0.00377 0.00172 55 6PY -0.00647 0.00287 -0.00174 -0.00119 -0.00479 56 6PZ 0.00281 0.00248 0.00515 0.00367 0.00048 57 7D 0 -0.00413 0.00115 -0.00559 0.02963 -0.01160 58 7D+1 0.01003 0.00227 -0.00097 -0.03907 -0.00232 59 7D-1 0.00319 -0.00279 0.00059 -0.01024 0.00961 60 7D+2 0.00919 0.00304 0.00711 -0.04177 -0.03063 61 7D-2 0.00524 -0.00635 0.00461 -0.04061 0.02124 62 8D 0 -0.00072 0.00049 -0.00185 0.00961 -0.00397 63 8D+1 0.00268 0.00084 -0.00152 -0.01361 -0.00082 64 8D-1 0.00088 -0.00127 -0.00006 -0.00331 0.00327 65 8D+2 0.00172 0.00138 0.00198 -0.01373 -0.01033 66 8D-2 0.00132 -0.00283 0.00134 -0.01329 0.00705 67 4 Cu 1S -0.00017 0.00104 -0.00148 -0.00039 -0.00018 68 2S -0.00661 0.00508 -0.01484 0.01656 0.00094 69 3S 0.00481 0.01141 -0.00475 0.00257 -0.00530 70 4PX 0.00172 -0.00068 -0.00074 -0.00452 0.00020 71 4PY -0.00012 0.00098 0.00128 -0.00077 0.00019 72 4PZ -0.00052 0.00139 0.00130 0.00226 -0.00705 73 5PX -0.00616 0.00169 0.00192 0.00941 -0.00275 74 5PY 0.00074 -0.00179 -0.00738 0.00294 0.00441 75 5PZ 0.00135 -0.00873 0.00067 -0.00551 0.00660 76 6PX 0.00387 -0.00373 -0.00195 0.00008 -0.00087 77 6PY -0.00112 0.00569 0.00701 0.00293 -0.00271 78 6PZ -0.00509 0.00394 0.00411 0.00038 -0.00338 79 7D 0 -0.00049 0.00774 -0.00580 -0.00952 -0.01720 80 7D+1 0.00292 0.00229 -0.00340 -0.00532 -0.00471 81 7D-1 0.00339 -0.00548 0.01140 -0.00838 0.03065 82 7D+2 -0.00022 0.00188 0.00273 0.00294 0.01013 83 7D-2 -0.00355 -0.00317 0.00304 0.01032 0.01362 84 8D 0 -0.00002 0.00242 -0.00040 -0.00329 -0.00519 85 8D+1 0.00155 0.00050 -0.00089 -0.00160 -0.00166 86 8D-1 0.00054 -0.00065 0.00245 -0.00280 0.01009 87 8D+2 0.00011 0.00115 0.00054 0.00039 0.00388 88 8D-2 -0.00165 -0.00057 0.00053 0.00349 0.00442 89 5 Cu 1S -0.00096 0.00226 -0.00028 0.00024 0.00009 90 2S -0.01646 0.01895 0.00324 0.04340 -0.03021 91 3S -0.00112 0.00413 -0.00089 0.00883 0.02149 92 4PX 0.00054 0.00027 0.00012 0.00019 -0.00303 93 4PY -0.00096 0.00052 0.00082 0.00086 0.00037 94 4PZ 0.00065 -0.00004 0.00045 -0.00344 0.00015 95 5PX -0.00375 -0.00072 -0.00075 0.00291 -0.00418 96 5PY 0.00078 0.00188 -0.00350 -0.00374 0.00454 97 5PZ -0.00133 -0.00253 -0.00324 0.00224 0.00252 98 6PX 0.00287 0.00039 0.00189 0.00318 -0.00691 99 6PY 0.00835 -0.00323 -0.00194 -0.00123 0.00995 100 6PZ -0.00148 0.00354 0.00543 -0.00154 0.00068 101 7D 0 0.00750 -0.00685 -0.00236 -0.03817 0.02617 102 7D+1 0.00079 -0.00293 0.00546 -0.00669 0.00901 103 7D-1 -0.00233 0.00321 -0.00744 0.00593 -0.00079 104 7D+2 0.01021 0.00376 -0.00211 -0.05585 -0.00936 105 7D-2 0.00972 -0.01471 -0.00374 -0.02082 0.06636 106 8D 0 0.00113 -0.00084 -0.00057 -0.01318 0.00919 107 8D+1 0.00009 -0.00028 0.00205 -0.00261 0.00342 108 8D-1 -0.00042 0.00075 -0.00318 0.00223 -0.00039 109 8D+2 0.00335 0.00197 -0.00043 -0.01847 -0.00312 110 8D-2 0.00072 -0.00259 -0.00069 -0.00766 0.02302 111 6 Cu 1S 0.00083 0.00168 -0.00010 0.00071 0.00046 112 2S 0.00794 0.01394 0.00604 -0.01145 -0.01611 113 3S 0.00238 0.00993 -0.00910 -0.00094 -0.00749 114 4PX 0.00268 -0.00088 0.00031 -0.00632 0.00416 115 4PY -0.00080 0.00008 0.00010 0.00448 0.00645 116 4PZ -0.00020 0.00042 0.00121 0.00157 -0.00009 117 5PX -0.00703 0.00672 -0.00173 0.01061 -0.00633 118 5PY 0.00574 0.00458 -0.00156 -0.00264 -0.00169 119 5PZ -0.00014 -0.00138 -0.00493 -0.00367 0.00151 120 6PX 0.01061 -0.00422 -0.00030 0.00415 0.00664 121 6PY -0.00451 0.00081 -0.00315 -0.00032 -0.00148 122 6PZ 0.00196 0.00149 0.00227 0.00376 0.00594 123 7D 0 -0.00432 -0.00731 0.00202 0.01742 0.03030 124 7D+1 0.00084 -0.00170 -0.00265 -0.00556 0.00629 125 7D-1 0.00065 0.00320 -0.00489 0.00057 0.00329 126 7D+2 -0.00648 -0.00599 -0.00085 0.01337 0.03268 127 7D-2 0.00293 0.01109 0.00086 -0.03168 -0.04040 128 8D 0 -0.00071 -0.00106 0.00079 0.00528 0.00967 129 8D+1 0.00015 -0.00051 -0.00095 -0.00192 0.00161 130 8D-1 0.00024 0.00080 -0.00222 0.00023 0.00177 131 8D+2 -0.00231 -0.00059 -0.00015 0.00430 0.01127 132 8D-2 -0.00005 0.00251 -0.00003 -0.01085 -0.01312 133 7 Cu 1S 0.00210 0.00062 -0.00168 0.00144 -0.00061 134 2S 0.02073 -0.00403 -0.01227 -0.03753 0.01799 135 3S 0.00442 -0.00293 -0.00156 0.00001 0.01172 136 4PX 0.00138 -0.00002 0.00110 0.00141 -0.00189 137 4PY 0.00053 0.00044 0.00073 -0.00246 -0.00262 138 4PZ 0.00089 0.00110 0.00193 -0.00528 -0.00102 139 5PX -0.00125 0.00090 -0.00492 0.00531 0.00167 140 5PY 0.00030 -0.00102 -0.00319 0.00070 0.00142 141 5PZ -0.00469 -0.00358 -0.00333 0.00390 0.00314 142 6PX 0.00198 0.00305 0.00726 0.00803 0.00118 143 6PY -0.00050 0.00491 0.00440 0.00025 0.00201 144 6PZ 0.00872 0.00197 0.00781 -0.00227 0.00039 145 7D 0 0.00200 0.00002 0.00423 0.00251 0.00009 146 7D+1 -0.01503 0.00073 0.00826 0.05793 -0.00102 147 7D-1 -0.00293 0.00505 -0.00026 0.01726 -0.02214 148 7D+2 0.00752 0.00182 -0.00780 -0.03875 -0.02461 149 7D-2 0.00120 -0.00637 -0.00070 -0.01142 0.01535 150 8D 0 0.00090 0.00011 0.00182 0.00099 0.00005 151 8D+1 -0.00318 0.00014 0.00129 0.01991 -0.00067 152 8D-1 -0.00090 0.00195 -0.00012 0.00582 -0.00744 153 8D+2 0.00089 0.00070 -0.00187 -0.01376 -0.00835 154 8D-2 0.00014 -0.00244 -0.00016 -0.00398 0.00502 155 8 C 1S -0.00026 0.00013 0.00011 0.00126 -0.00210 156 2S 0.00038 -0.00025 -0.00011 -0.00250 0.00325 157 3S 0.00125 -0.00540 0.00145 -0.00496 0.01346 158 4PX -0.00247 0.00140 0.00057 0.00482 -0.00111 159 4PY 0.00141 0.00014 -0.00132 -0.00260 0.01319 160 4PZ 0.00058 -0.00137 -0.00067 -0.00074 -0.00344 161 5PX -0.00032 -0.00026 -0.00093 0.00137 -0.00050 162 5PY 0.00085 0.00012 -0.00140 -0.00129 0.00890 163 5PZ -0.00134 -0.00048 -0.00071 -0.00115 -0.00378 164 9 O 1S 0.00005 -0.00002 -0.00002 -0.00027 -0.00124 165 2S -0.00032 -0.00047 0.00039 0.00064 0.00215 166 3S 0.00046 0.00224 -0.00130 0.00155 0.00800 167 4PX 0.00501 -0.00142 0.00103 -0.01281 0.00140 168 4PY -0.00089 0.00011 0.00281 0.00172 -0.01160 169 4PZ 0.00077 0.00329 0.00376 -0.00061 -0.00106 170 5PX 0.00266 -0.00066 0.00063 -0.00694 0.00155 171 5PY -0.00011 0.00119 0.00085 0.00184 -0.00470 172 5PZ 0.00037 0.00126 0.00240 0.00021 -0.00117 31 32 33 34 35 31 5PZ 0.04267 32 6PX 0.00028 0.04640 33 6PY -0.00301 -0.01615 0.02974 34 6PZ -0.00203 0.00411 0.01646 0.03308 35 7D 0 -0.04627 -0.00158 -0.05521 -0.07210 0.75283 36 7D+1 0.01331 -0.01581 0.01975 0.02868 -0.00422 37 7D-1 0.00490 0.00679 -0.00612 0.00593 0.00092 38 7D+2 0.00230 0.06619 -0.03300 -0.00093 0.00116 39 7D-2 0.00629 0.07737 -0.03042 0.00686 -0.00347 40 8D 0 -0.01489 -0.00030 -0.01867 -0.02398 0.24567 41 8D+1 0.00416 -0.00528 0.00639 0.00985 -0.00124 42 8D-1 0.00108 0.00185 -0.00213 0.00197 0.00003 43 8D+2 0.00055 0.02215 -0.01097 -0.00012 0.00079 44 8D-2 0.00217 0.02619 -0.01062 0.00202 -0.00016 45 3 Cu 1S -0.00007 -0.00047 0.00016 0.00015 0.00115 46 2S -0.02626 0.01281 0.01528 0.00426 0.01166 47 3S -0.01033 0.01558 0.00784 0.01157 0.00756 48 4PX 0.00114 0.00725 0.00760 0.00333 0.00089 49 4PY -0.00313 0.00710 0.00221 -0.00378 0.00179 50 4PZ -0.00076 -0.00365 -0.00162 -0.00124 0.00655 51 5PX 0.00021 0.00774 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-0.00195 0.00085 0.00088 0.00098 112 2S -0.01895 0.01444 0.01315 0.00275 0.00229 113 3S -0.00067 0.00331 0.02587 0.02439 -0.06101 114 4PX -0.00080 0.01303 -0.00298 0.00276 0.00336 115 4PY -0.00042 -0.00569 -0.00032 -0.00335 0.00689 116 4PZ -0.00355 -0.00232 0.00170 -0.00142 0.00115 117 5PX -0.00091 0.01466 -0.00249 0.00135 -0.01595 118 5PY -0.00278 -0.00099 0.01251 0.00454 -0.03316 119 5PZ 0.00720 0.00261 -0.00304 0.00011 -0.00873 120 6PX 0.00091 -0.01510 0.00694 -0.00069 -0.00014 121 6PY -0.00198 0.00493 0.00153 0.00435 -0.00551 122 6PZ 0.00111 -0.00709 0.00466 0.00540 -0.01586 123 7D 0 -0.01495 -0.00192 0.01327 -0.00879 -0.01377 124 7D+1 0.00775 0.01092 -0.01495 -0.01040 -0.00215 125 7D-1 0.00839 -0.00428 -0.01020 -0.03214 0.00315 126 7D+2 -0.00177 -0.00555 0.00651 0.00374 -0.00373 127 7D-2 -0.00106 0.01280 0.00648 0.02110 0.00548 128 8D 0 -0.00497 -0.00005 0.00421 -0.00293 -0.00321 129 8D+1 0.00230 0.00394 -0.00456 -0.00312 -0.00146 130 8D-1 0.00295 -0.00212 -0.00287 -0.01023 -0.00030 131 8D+2 -0.00046 -0.00237 0.00235 0.00109 -0.00060 132 8D-2 -0.00050 0.00368 0.00209 0.00682 0.00112 133 7 Cu 1S -0.00070 0.00130 -0.00257 0.00014 -0.00088 134 2S 0.01790 0.01252 0.00752 -0.01208 -0.01378 135 3S -0.00467 0.02428 -0.01448 -0.01089 -0.01007 136 4PX -0.00553 0.00867 0.00057 0.00581 -0.00287 137 4PY -0.00063 0.00316 0.00296 0.00391 0.00140 138 4PZ -0.00388 0.00466 0.00568 0.01193 -0.00305 139 5PX 0.00355 0.01158 -0.00094 -0.00267 -0.00142 140 5PY 0.00388 -0.00159 0.00381 0.00253 -0.01177 141 5PZ 0.00743 -0.00223 0.00211 0.00807 -0.00509 142 6PX -0.00256 0.00066 -0.00336 -0.00364 0.00539 143 6PY 0.00093 -0.00430 0.00238 -0.00073 0.00241 144 6PZ 0.00622 -0.00318 -0.00150 -0.00415 0.00506 145 7D 0 0.00285 -0.00493 -0.01227 -0.00555 0.01507 146 7D+1 -0.04602 -0.01488 0.02413 0.01317 -0.00953 147 7D-1 0.00637 -0.00267 -0.01051 -0.00759 -0.00093 148 7D+2 0.02709 0.02611 -0.02470 0.00946 -0.01455 149 7D-2 0.00243 0.00063 -0.00928 0.00486 -0.00151 150 8D 0 0.00139 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5PX 0.00016 -0.00137 0.01048 0.00628 0.00064 171 5PY -0.00161 0.01222 -0.00495 -0.00072 0.00092 172 5PZ -0.00551 0.00550 0.00077 0.00971 0.00329 36 37 38 39 40 36 7D+1 0.74374 37 7D-1 0.00235 0.74680 38 7D+2 0.00082 0.00265 0.74893 39 7D-2 -0.00359 0.00042 0.00532 0.74660 40 8D 0 -0.00127 -0.00005 0.00069 -0.00008 0.08027 41 8D+1 0.24305 0.00088 -0.00003 -0.00135 -0.00037 42 8D-1 0.00096 0.24431 0.00113 -0.00054 -0.00010 43 8D+2 0.00001 0.00108 0.24480 0.00182 0.00036 44 8D-2 -0.00141 -0.00071 0.00169 0.24541 0.00031 45 3 Cu 1S 0.00204 0.00027 0.00023 -0.00180 0.00037 46 2S 0.02967 -0.00105 0.00994 -0.01107 0.00361 47 3S 0.10832 0.00649 0.06130 -0.01748 0.00238 48 4PX -0.00932 -0.00220 -0.00709 -0.00560 -0.00081 49 4PY -0.00273 0.00263 -0.00477 0.00625 0.00026 50 4PZ 0.00147 0.00046 -0.00521 -0.00115 0.00234 51 5PX 0.04508 0.01181 0.03763 0.01136 0.00010 52 5PY 0.01478 -0.00669 0.00761 -0.01427 -0.00316 53 5PZ 0.01282 0.00136 0.01823 0.00352 -0.00796 54 6PX 0.00327 0.00560 0.00017 -0.00289 -0.00232 55 6PY -0.01100 0.00374 0.00853 0.02442 0.00257 56 6PZ 0.01142 -0.00437 -0.00067 -0.00794 0.00878 57 7D 0 0.01849 0.00579 -0.00689 0.00293 0.00197 58 7D+1 0.00361 0.00196 -0.01060 -0.01118 0.00204 59 7D-1 0.00239 -0.00285 -0.00835 0.01373 0.00108 60 7D+2 -0.01019 -0.00417 -0.00690 -0.00997 -0.00025 61 7D-2 -0.00787 0.00911 -0.01385 0.01817 -0.00049 62 8D 0 0.00443 0.00174 -0.00154 0.00182 0.00011 63 8D+1 0.00099 0.00033 -0.00131 -0.00277 -0.00042 64 8D-1 0.00041 -0.00062 -0.00216 0.00309 0.00002 65 8D+2 -0.00165 0.00060 -0.00218 -0.00116 0.00048 66 8D-2 -0.00120 0.00088 -0.00356 0.00272 -0.00013 67 4 Cu 1S 0.00099 -0.00016 0.00080 0.00024 -0.00022 68 2S 0.02110 -0.02764 0.00314 0.00469 0.00253 69 3S 0.04055 -0.11048 -0.04128 -0.01114 0.02250 70 4PX -0.00445 -0.00115 -0.00304 0.00210 0.00086 71 4PY -0.00293 0.00765 0.00186 -0.00092 -0.00200 72 4PZ 0.00111 -0.01154 -0.00474 -0.00188 -0.00018 73 5PX 0.00353 0.00948 0.01996 -0.00029 -0.00177 74 5PY 0.02532 -0.03609 -0.00227 -0.00876 0.00694 75 5PZ -0.01128 0.04717 0.01378 0.00923 -0.01172 76 6PX 0.00231 -0.00275 -0.00162 0.01092 -0.00559 77 6PY -0.00728 -0.01209 0.00917 0.00725 0.00031 78 6PZ -0.01730 -0.00076 0.01299 0.01010 0.00034 79 7D 0 0.00024 0.01868 0.01758 0.00415 0.00193 80 7D+1 0.01158 0.00640 0.00952 -0.01612 -0.00083 81 7D-1 0.00359 -0.01752 0.00147 -0.00171 0.00223 82 7D+2 0.01069 0.00858 0.00083 -0.00164 0.00284 83 7D-2 -0.01859 -0.00893 -0.00661 0.00349 0.00134 84 8D 0 0.00007 0.00428 0.00483 -0.00021 0.00021 85 8D+1 0.00154 0.00057 0.00145 -0.00399 0.00014 86 8D-1 -0.00048 -0.00502 -0.00004 -0.00035 0.00004 87 8D+2 0.00216 0.00281 0.00024 -0.00088 0.00040 88 8D-2 -0.00434 -0.00233 -0.00158 0.00080 -0.00009 89 5 Cu 1S -0.00028 0.00176 0.00204 -0.00046 -0.00020 90 2S -0.02038 0.01166 0.01491 -0.02682 -0.00434 91 3S -0.01668 0.06655 0.02933 -0.12077 -0.01696 92 4PX -0.00125 0.00292 -0.01003 -0.00853 -0.00003 93 4PY 0.00291 -0.00138 -0.00316 0.01332 0.00038 94 4PZ -0.00674 0.00704 -0.00038 0.00205 0.00133 95 5PX -0.00023 -0.02019 0.02362 0.04301 0.00385 96 5PY -0.00521 0.01089 0.01093 -0.04206 -0.00910 97 5PZ 0.02146 -0.01029 0.00469 -0.00887 -0.00704 98 6PX 0.00344 -0.00994 -0.02674 0.00040 0.00331 99 6PY 0.01056 0.00853 -0.01524 -0.01934 0.00009 100 6PZ -0.02095 0.01019 0.00777 -0.00279 0.00767 101 7D 0 -0.00939 0.00975 -0.00609 -0.00343 -0.00246 102 7D+1 0.00574 -0.01986 -0.00352 -0.00367 -0.00081 103 7D-1 -0.01773 0.01440 0.00007 0.00357 0.00146 104 7D+2 -0.00332 -0.00185 0.02965 -0.01122 -0.00076 105 7D-2 -0.00304 0.00000 -0.00946 -0.01679 -0.00179 106 8D 0 -0.00279 0.00329 -0.00227 -0.00144 -0.00073 107 8D+1 0.00128 -0.00467 -0.00119 0.00005 0.00034 108 8D-1 -0.00235 0.00276 0.00026 0.00064 -0.00005 109 8D+2 -0.00063 0.00040 0.00550 -0.00475 -0.00026 110 8D-2 -0.00112 -0.00048 -0.00132 -0.00558 -0.00079 111 6 Cu 1S -0.00004 0.00083 -0.00063 -0.00003 0.00024 112 2S -0.00028 0.00901 -0.02596 0.02317 0.00084 113 3S 0.01083 -0.00218 -0.08645 0.09481 -0.02083 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0.34513 0.03450 3 3S 0.32932 0.17423 0.15509 0.01914 4 4PX 1.99486 0.99743 0.99744 -0.00001 5 4PY 1.99452 0.99725 0.99727 -0.00002 6 4PZ 1.99466 0.99733 0.99733 -0.00001 7 5PX 0.06348 0.03165 0.03182 -0.00017 8 5PY 0.06821 0.04174 0.02648 0.01526 9 5PZ 0.05298 0.02669 0.02629 0.00040 10 6PX -0.00896 -0.00494 -0.00402 -0.00092 11 6PY 0.00799 0.00294 0.00504 -0.00210 12 6PZ 0.01601 0.00868 0.00734 0.00134 13 7D 0 1.63458 0.81706 0.81752 -0.00047 14 7D+1 1.66090 0.83020 0.83070 -0.00050 15 7D-1 1.65435 0.82688 0.82747 -0.00059 16 7D+2 1.63805 0.81890 0.81915 -0.00025 17 7D-2 1.65132 0.82524 0.82608 -0.00085 18 8D 0 0.32461 0.16257 0.16204 0.00052 19 8D+1 0.32157 0.16103 0.16054 0.00049 20 8D-1 0.32327 0.16192 0.16135 0.00057 21 8D+2 0.32540 0.16297 0.16243 0.00054 22 8D-2 0.32372 0.16219 0.16153 0.00066 23 2 Cu 1S 2.00383 1.00191 1.00192 -0.00001 24 2S 0.59801 0.29839 0.29962 -0.00123 25 3S -0.21962 -0.10943 -0.11019 0.00076 26 4PX 1.99508 0.99754 0.99754 0.00000 27 4PY 1.99463 0.99732 0.99732 0.00000 28 4PZ 1.99487 0.99744 0.99742 0.00002 29 5PX 0.24026 0.12089 0.11937 0.00151 30 5PY 0.13601 0.06964 0.06638 0.00326 31 5PZ 0.20185 0.10496 0.09689 0.00807 32 6PX -0.00224 0.00096 -0.00320 0.00417 33 6PY -0.00326 0.00010 -0.00336 0.00346 34 6PZ -0.03517 -0.01400 -0.02117 0.00717 35 7D 0 1.65396 0.82670 0.82725 -0.00055 36 7D+1 1.63717 0.81894 0.81823 0.00071 37 7D-1 1.64419 0.82276 0.82143 0.00133 38 7D+2 1.64880 0.82530 0.82350 0.00181 39 7D-2 1.64264 0.82128 0.82137 -0.00009 40 8D 0 0.31621 0.15818 0.15803 0.00015 41 8D+1 0.32013 0.15998 0.16015 -0.00017 42 8D-1 0.31963 0.15967 0.15996 -0.00028 43 8D+2 0.31793 0.15876 0.15917 -0.00041 44 8D-2 0.32034 0.16016 0.16017 -0.00001 45 3 Cu 1S 2.00543 1.00271 1.00272 0.00000 46 2S 0.72453 0.38314 0.34139 0.04175 47 3S 0.32901 0.17661 0.15240 0.02421 48 4PX 1.99467 0.99733 0.99734 -0.00001 49 4PY 1.99477 0.99738 0.99739 -0.00001 50 4PZ 1.99463 0.99731 0.99732 -0.00002 51 5PX 0.06858 0.03555 0.03303 0.00252 52 5PY 0.04513 0.02802 0.01711 0.01090 53 5PZ 0.07265 0.03869 0.03396 0.00474 54 6PX 0.01597 0.00857 0.00741 0.00116 55 6PY -0.02019 -0.01395 -0.00624 -0.00771 56 6PZ 0.02023 0.01267 0.00757 0.00510 57 7D 0 1.63873 0.81887 0.81986 -0.00099 58 7D+1 1.65189 0.82559 0.82630 -0.00071 59 7D-1 1.65043 0.82484 0.82558 -0.00074 60 7D+2 1.65285 0.82653 0.82632 0.00021 61 7D-2 1.64508 0.82204 0.82304 -0.00100 62 8D 0 0.32508 0.16290 0.16217 0.00073 63 8D+1 0.32384 0.16222 0.16162 0.00061 64 8D-1 0.32448 0.16262 0.16187 0.00075 65 8D+2 0.32201 0.16126 0.16075 0.00050 66 8D-2 0.32289 0.16184 0.16105 0.00078 67 4 Cu 1S 2.00140 1.00068 1.00072 -0.00004 68 2S 0.59124 0.32622 0.26502 0.06120 69 3S 0.06116 0.03526 0.02590 0.00936 70 4PX 1.99511 0.99754 0.99757 -0.00004 71 4PY 1.99569 0.99795 0.99774 0.00021 72 4PZ 1.99465 0.99734 0.99732 0.00002 73 5PX 0.15984 0.08099 0.07886 0.00213 74 5PY 0.24699 0.14219 0.10480 0.03740 75 5PZ 0.17809 0.09964 0.07845 0.02119 76 6PX -0.00067 0.00217 -0.00284 0.00501 77 6PY 0.02129 0.00164 0.01965 -0.01801 78 6PZ -0.01335 -0.00580 -0.00754 0.00174 79 7D 0 1.65279 0.82650 0.82629 0.00021 80 7D+1 1.66238 0.83131 0.83106 0.00025 81 7D-1 1.64675 0.82407 0.82268 0.00139 82 7D+2 1.61438 0.80574 0.80863 -0.00289 83 7D-2 1.63099 0.81480 0.81620 -0.00140 84 8D 0 0.30841 0.15482 0.15359 0.00122 85 8D+1 0.30970 0.15528 0.15442 0.00086 86 8D-1 0.31352 0.15689 0.15663 0.00026 87 8D+2 0.32070 0.16110 0.15960 0.00150 88 8D-2 0.30926 0.15519 0.15407 0.00112 89 5 Cu 1S 2.00544 1.00271 1.00272 -0.00001 90 2S 0.69623 0.34689 0.34934 -0.00245 91 3S 0.27551 0.13351 0.14200 -0.00849 92 4PX 1.99434 0.99718 0.99717 0.00001 93 4PY 1.99464 0.99732 0.99732 0.00000 94 4PZ 1.99470 0.99736 0.99734 0.00002 95 5PX 0.05496 0.02897 0.02599 0.00298 96 5PY 0.04137 0.02113 0.02023 0.00090 97 5PZ 0.05161 0.02898 0.02264 0.00634 98 6PX 0.03007 0.01499 0.01507 -0.00008 99 6PY -0.01719 -0.00823 -0.00897 0.00074 100 6PZ 0.00946 0.00483 0.00462 0.00021 101 7D 0 1.64356 0.82394 0.81962 0.00432 102 7D+1 1.65550 0.82762 0.82789 -0.00027 103 7D-1 1.66127 0.83085 0.83042 0.00043 104 7D+2 1.64449 0.82222 0.82227 -0.00005 105 7D-2 1.64305 0.82214 0.82091 0.00122 106 8D 0 0.32448 0.16182 0.16266 -0.00084 107 8D+1 0.32356 0.16177 0.16179 -0.00002 108 8D-1 0.32264 0.16121 0.16142 -0.00021 109 8D+2 0.32501 0.16247 0.16254 -0.00007 110 8D-2 0.32639 0.16300 0.16339 -0.00039 111 6 Cu 1S 2.00153 1.00075 1.00078 -0.00004 112 2S 0.59460 0.33001 0.26459 0.06541 113 3S 0.06665 0.03930 0.02735 0.01195 114 4PX 1.99508 0.99752 0.99756 -0.00004 115 4PY 1.99484 0.99753 0.99731 0.00021 116 4PZ 1.99547 0.99773 0.99773 0.00000 117 5PX 0.22101 0.11268 0.10833 0.00434 118 5PY 0.18967 0.12467 0.06500 0.05967 119 5PZ 0.16905 0.08170 0.08735 -0.00564 120 6PX -0.02522 -0.01230 -0.01292 0.00061 121 6PY 0.00191 -0.01005 0.01195 -0.02200 122 6PZ 0.02741 0.01674 0.01067 0.00607 123 7D 0 1.65382 0.82594 0.82788 -0.00194 124 7D+1 1.64292 0.82168 0.82124 0.00044 125 7D-1 1.60542 0.80272 0.80271 0.00001 126 7D+2 1.65294 0.82594 0.82700 -0.00106 127 7D-2 1.65270 0.82488 0.82781 -0.00293 128 8D 0 0.30644 0.15374 0.15270 0.00104 129 8D+1 0.31459 0.15746 0.15713 0.00033 130 8D-1 0.31756 0.15942 0.15815 0.00127 131 8D+2 0.31286 0.15710 0.15575 0.00135 132 8D-2 0.31120 0.15648 0.15472 0.00176 133 7 Cu 1S 2.00458 1.00228 1.00230 -0.00001 134 2S 0.61847 0.30682 0.31165 -0.00484 135 3S 0.03456 0.01312 0.02144 -0.00832 136 4PX 1.99439 0.99720 0.99719 0.00001 137 4PY 1.99460 0.99730 0.99729 0.00001 138 4PZ 1.99492 0.99747 0.99745 0.00002 139 5PX 0.11505 0.05862 0.05643 0.00220 140 5PY 0.07767 0.03896 0.03871 0.00025 141 5PZ 0.17019 0.08762 0.08257 0.00505 142 6PX 0.00289 0.00180 0.00109 0.00071 143 6PY -0.00409 -0.00161 -0.00248 0.00087 144 6PZ -0.00415 -0.00133 -0.00282 0.00149 145 7D 0 1.65222 0.82716 0.82507 0.00209 146 7D+1 1.63170 0.81594 0.81575 0.00019 147 7D-1 1.64914 0.82595 0.82319 0.00276 148 7D+2 1.65830 0.82952 0.82878 0.00075 149 7D-2 1.65082 0.82615 0.82467 0.00149 150 8D 0 0.32093 0.16018 0.16076 -0.00058 151 8D+1 0.32427 0.16206 0.16221 -0.00015 152 8D-1 0.32130 0.16032 0.16097 -0.00065 153 8D+2 0.31936 0.15955 0.15981 -0.00027 154 8D-2 0.32023 0.15988 0.16035 -0.00047 155 8 C 1S 1.99839 0.99918 0.99921 -0.00002 156 2S 0.82263 0.41442 0.40821 0.00621 157 3S 0.61874 0.31283 0.30591 0.00692 158 4PX 0.61386 0.33858 0.27528 0.06329 159 4PY 0.84753 0.43349 0.41405 0.01944 160 4PZ 0.76352 0.44689 0.31663 0.13026 161 5PX 0.15751 0.09233 0.06519 0.02714 162 5PY 0.06846 0.03844 0.03002 0.00842 163 5PZ 0.17293 0.11448 0.05845 0.05603 164 9 O 1S 1.99923 0.99960 0.99962 -0.00002 165 2S 0.97897 0.49353 0.48544 0.00809 166 3S 0.86194 0.43008 0.43186 -0.00177 167 4PX 1.08751 0.58027 0.50724 0.07303 168 4PY 1.13489 0.58015 0.55473 0.02542 169 4PZ 1.14191 0.64002 0.50189 0.13814 170 5PX 0.38518 0.19428 0.19090 0.00338 171 5PY 0.22070 0.10860 0.11211 -0.00351 172 5PZ 0.34590 0.17752 0.16838 0.00914 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cu 19.001811 -0.097086 0.060593 0.010964 0.067265 0.048189 2 Cu -0.097086 19.151091 -0.095608 -0.001388 -0.139065 -0.007451 3 Cu 0.060593 -0.095608 19.003639 0.050647 0.066401 0.004460 4 Cu 0.010964 -0.001388 0.050647 19.000692 -0.006101 -0.078463 5 Cu 0.067265 -0.139065 0.066401 -0.006101 18.914837 -0.008669 6 Cu 0.048189 -0.007451 0.004460 -0.078463 -0.008669 19.020605 7 Cu 0.006019 -0.062419 0.009228 -0.119062 0.104137 -0.118382 8 C 0.000334 -0.020591 0.000274 0.140510 0.017077 0.139385 9 O 0.002958 -0.002222 0.003058 0.002526 -0.014813 0.002770 7 8 9 1 Cu 0.006019 0.000334 0.002958 2 Cu -0.062419 -0.020591 -0.002222 3 Cu 0.009228 0.000274 0.003058 4 Cu -0.119062 0.140510 0.002526 5 Cu 0.104137 0.017077 -0.014813 6 Cu -0.118382 0.139385 0.002770 7 Cu 19.011561 0.026222 -0.009948 8 C 0.026222 5.309053 0.451322 9 O -0.009948 0.451322 7.720571 Mulliken atomic charges: 1 1 Cu -0.101047 2 Cu 0.274739 3 Cu -0.102691 4 Cu -0.000325 5 Cu -0.001069 6 Cu -0.002445 7 Cu 0.152645 8 C -0.063586 9 O -0.156222 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.101047 2 Cu 0.274739 3 Cu -0.102691 4 Cu -0.000325 5 Cu -0.001069 6 Cu -0.002445 7 Cu 0.152645 8 C -0.063586 9 O -0.156222 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Cu 0.078553 0.023088 0.006591 -0.043564 -0.001107 -0.004698 2 Cu 0.023088 0.033616 0.026663 -0.029701 -0.004569 -0.032655 3 Cu 0.006591 0.026663 0.094475 -0.004340 -0.001105 -0.048545 4 Cu -0.043564 -0.029701 -0.004340 0.177715 0.006114 -0.009416 5 Cu -0.001107 -0.004569 -0.001105 0.006114 -0.003346 0.006171 6 Cu -0.004698 -0.032655 -0.048545 -0.009416 0.006171 0.183206 7 Cu 0.010918 0.012597 0.011419 -0.018195 -0.000755 -0.016685 8 C -0.003006 -0.000686 -0.003180 0.063385 0.003104 0.063947 9 O 0.000771 0.001327 0.000807 -0.019311 -0.000209 -0.020503 7 8 9 1 Cu 0.010918 -0.003006 0.000771 2 Cu 0.012597 -0.000686 0.001327 3 Cu 0.011419 -0.003180 0.000807 4 Cu -0.018195 0.063385 -0.019311 5 Cu -0.000755 0.003104 -0.000209 6 Cu -0.016685 0.063947 -0.020503 7 Cu 0.007524 -0.005757 0.001528 8 C -0.005757 0.345601 -0.145716 9 O 0.001528 -0.145716 0.433207 Mulliken atomic spin densities: 1 1 Cu 0.067546 2 Cu 0.029680 3 Cu 0.082784 4 Cu 0.122687 5 Cu 0.004297 6 Cu 0.120821 7 Cu 0.002592 8 C 0.317692 9 O 0.251901 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Cu -0.032186 2 Cu 0.134081 3 Cu -0.045630 4 Cu 0.071330 5 Cu -0.027326 6 Cu 0.076039 7 Cu 0.045298 8 C 0.732558 9 O -0.954165 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.032186 2 Cu 0.134081 3 Cu -0.045630 4 Cu 0.071330 5 Cu -0.027326 6 Cu 0.076039 7 Cu 0.045298 8 C 0.732558 9 O -0.954165 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3138.5312 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1222 Y= 3.7477 Z= -1.6402 Tot= 4.0927 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.7939 YY= -115.4741 ZZ= -101.7556 XY= -1.2675 XZ= 0.6952 YZ= 8.9213 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2140 YY= -10.4662 ZZ= 3.2522 XY= -1.2675 XZ= 0.6952 YZ= 8.9213 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -116.8169 YYY= 318.8190 ZZZ= -45.6053 XYY= -32.1753 XXY= 73.5654 XXZ= -18.1947 XZZ= -43.0561 YZZ= 99.1177 YYZ= -45.2457 XYZ= 5.1652 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1080.7612 YYYY= -2018.7157 ZZZZ= -1055.0029 XXXY= 127.4891 XXXZ= -99.8604 YYYX= 156.3671 YYYZ= 181.7820 ZZZX= -65.7915 ZZZY= 58.9888 XXYY= -444.9054 XXZZ= -338.3101 YYZZ= -507.7875 XXYZ= 21.9216 YYXZ= -35.1065 ZZXY= 59.6208 N-N= 1.699734346130D+03 E-N=-7.028734130248D+03 KE= 1.005011328150D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.19463 29.12167 2 O -10.28145 15.96720 3 O -4.32516 2.68601 4 O -4.32478 2.68732 5 O -4.31729 2.68704 6 O -4.30783 2.68689 7 O -4.29882 2.68782 8 O -4.29837 2.68782 9 O -4.28634 2.68738 10 O -2.83537 5.07881 11 O -2.83474 5.08769 12 O -2.83063 5.07932 13 O -2.83036 5.08273 14 O -2.83013 5.08709 15 O -2.82952 5.09108 16 O -2.82506 5.08514 17 O -2.82477 5.08472 18 O -2.82365 5.08678 19 O -2.81629 5.08636 20 O -2.81549 5.08306 21 O -2.81406 5.08822 22 O -2.80809 5.08725 23 O -2.80764 5.08723 24 O -2.80569 5.08971 25 O -2.80521 5.08971 26 O -2.80425 5.09020 27 O -2.80380 5.09027 28 O -2.79591 5.08543 29 O -2.79309 5.08897 30 O -2.79227 5.08990 31 O -1.09531 2.80680 32 O -0.55406 2.23988 33 O -0.44155 2.33070 34 O -0.43780 2.08684 35 O -0.41302 2.07308 36 O -0.36620 3.78130 37 O -0.34018 7.59855 38 O -0.33888 7.37915 39 O -0.32857 7.73795 40 O -0.32190 8.20026 41 O -0.32043 8.24100 42 O -0.32021 8.40585 43 O -0.31478 8.23718 44 O -0.31385 8.60975 45 O -0.31112 8.66282 46 O -0.30426 8.56444 47 O -0.30340 8.66890 48 O -0.30034 8.92873 49 O -0.29990 9.04910 50 O -0.29786 9.11309 51 O -0.29639 9.16302 52 O -0.28813 8.98368 53 O -0.28579 9.37880 54 O -0.28310 9.26763 55 O -0.28200 8.52503 56 O -0.27964 9.23060 57 O -0.27656 9.32889 58 O -0.27610 8.61387 59 O -0.27543 9.30057 60 O -0.27519 9.26133 61 O -0.27451 9.39779 62 O -0.27134 9.03753 63 O -0.27062 9.50426 64 O -0.26563 9.54877 65 O -0.26537 9.28550 66 O -0.26403 9.32668 67 O -0.26362 9.37586 68 O -0.26344 9.18565 69 O -0.26182 9.47161 70 O -0.25866 9.46731 71 O -0.25234 8.17008 72 O -0.21891 2.76432 73 O -0.20608 2.31866 74 O -0.15183 1.94827 75 V -0.09524 1.29219 76 V -0.08980 1.04647 77 V -0.08393 0.95949 78 V -0.06114 1.53010 79 V -0.06023 0.81958 80 V -0.02931 0.78554 81 V -0.01698 0.50468 82 V -0.01287 0.58972 83 V -0.01210 0.67604 84 V 0.00905 0.99929 85 V 0.01372 0.46921 86 V 0.02037 0.48957 87 V 0.02916 0.44452 88 V 0.03065 0.38530 89 V 0.03569 0.44459 90 V 0.03946 0.34684 91 V 0.04208 0.33428 92 V 0.04337 0.35814 93 V 0.04599 0.34062 94 V 0.05503 0.28744 95 V 0.05637 0.35527 96 V 0.05686 0.43545 97 V 0.06559 0.46778 98 V 0.07054 0.39464 99 V 0.07182 0.49294 100 V 0.07728 0.34399 101 V 0.08090 0.28342 102 V 0.08369 0.40223 103 V 0.08717 0.28533 104 V 0.09997 0.41967 105 V 0.10304 0.35549 106 V 0.10649 0.26792 107 V 0.11039 0.67986 108 V 0.12852 1.02486 109 V 0.13824 0.91324 110 V 0.14944 0.90925 111 V 0.18853 1.11823 112 V 0.21695 1.15089 113 V 0.22318 1.25570 114 V 0.22501 1.27855 115 V 0.23005 1.54373 116 V 0.23849 1.20506 117 V 0.26085 1.24692 118 V 0.26329 1.31067 119 V 0.27546 1.35421 120 V 0.29452 1.27655 121 V 0.29806 1.37248 122 V 0.30650 1.54815 123 V 0.41649 1.60365 124 V 0.41913 1.61715 125 V 0.53112 3.14263 126 V 0.62625 4.14133 127 V 0.63999 4.50996 128 V 0.65271 3.46015 129 V 0.66161 3.80544 130 V 0.66271 3.53571 131 V 0.69819 3.83603 132 V 0.70882 4.08310 133 V 0.71247 3.86666 134 V 0.74965 4.39453 135 V 0.75936 3.75563 136 V 0.78310 4.33368 137 V 0.80648 4.33874 138 V 0.81484 3.81009 139 V 0.83302 4.43107 140 V 0.85559 3.99184 141 V 0.86111 4.09172 142 V 0.86972 4.38241 143 V 0.87597 3.48189 144 V 0.87818 4.35119 145 V 0.89765 3.94315 146 V 0.94889 4.06152 147 V 0.96788 3.77742 148 V 0.98828 4.54746 149 V 0.99418 4.51835 150 V 1.04099 4.36530 151 V 1.05018 4.53709 152 V 1.07006 4.36920 153 V 1.10470 4.36343 154 V 1.17613 4.29099 155 V 1.17741 4.33822 156 V 1.18641 4.59918 157 V 1.21573 4.52645 158 V 1.25560 4.68659 159 V 1.25992 4.48328 160 V 1.28059 4.66949 161 V 1.29087 4.66479 162 V 1.29735 4.65751 163 V 1.31900 4.69261 164 V 1.32552 4.73978 165 V 1.60805 2.52154 166 V 1.75847 3.98815 167 V 1.94097 2.04774 168 V 1.97184 1.93608 169 V 2.13547 1.37363 170 V 2.74025 1.56508 171 V 3.33265 1.55383 172 V 6.48733 1.92176 Orbital energies and kinetic energies (beta): 1 2 1 O -19.18642 29.12843 2 O -10.27720 15.97105 3 O -4.32474 2.68560 4 O -4.32451 2.68782 5 O -4.31708 2.68703 6 O -4.30739 2.68685 7 O -4.29875 2.68784 8 O -4.29829 2.68785 9 O -4.28599 2.68736 10 O -2.83456 5.07686 11 O -2.83402 5.08957 12 O -2.83105 5.08058 13 O -2.83057 5.09119 14 O -2.82985 5.07955 15 O -2.82930 5.09028 16 O -2.82484 5.08602 17 O -2.82464 5.08404 18 O -2.82333 5.08682 19 O -2.81623 5.08624 20 O -2.81484 5.08271 21 O -2.81336 5.08818 22 O -2.80810 5.08750 23 O -2.80767 5.08753 24 O -2.80575 5.08990 25 O -2.80527 5.08991 26 O -2.80413 5.09029 27 O -2.80366 5.09037 28 O -2.79585 5.08551 29 O -2.79258 5.08884 30 O -2.79170 5.08986 31 O -1.07940 2.77652 32 O -0.53592 2.25656 33 O -0.43286 2.36427 34 O -0.40530 2.08117 35 O -0.39781 2.25664 36 O -0.36537 3.85098 37 O -0.33958 7.60788 38 O -0.33780 7.45718 39 O -0.32785 7.72014 40 O -0.32070 8.27489 41 O -0.32003 8.18857 42 O -0.31851 8.46538 43 O -0.31424 8.25420 44 O -0.31305 8.62165 45 O -0.30893 8.65909 46 O -0.30338 8.65803 47 O -0.30299 8.68722 48 O -0.29958 8.99134 49 O -0.29946 9.01418 50 O -0.29585 9.17874 51 O -0.29529 9.03444 52 O -0.28784 8.98690 53 O -0.28453 9.36429 54 O -0.28170 9.17631 55 O -0.28139 8.72945 56 O -0.27913 9.22537 57 O -0.27616 9.33887 58 O -0.27566 8.67241 59 O -0.27482 9.19941 60 O -0.27426 9.37661 61 O -0.27401 9.36480 62 O -0.27093 9.07717 63 O -0.27008 9.53361 64 O -0.26502 9.33395 65 O -0.26469 9.56973 66 O -0.26387 9.38621 67 O -0.26300 9.17243 68 O -0.26232 9.44419 69 O -0.26077 9.45186 70 O -0.25834 9.50688 71 O -0.25072 7.86305 72 O -0.21449 2.51736 73 O -0.20484 2.29999 74 V -0.09380 1.22487 75 V -0.08840 1.33092 76 V -0.08653 1.02231 77 V -0.08294 0.98364 78 V -0.05711 1.46580 79 V -0.05107 0.73533 80 V -0.01926 0.69815 81 V -0.01671 0.50723 82 V -0.00846 0.57858 83 V -0.00516 0.96202 84 V 0.01167 0.98130 85 V 0.01529 0.46474 86 V 0.02097 0.49089 87 V 0.02972 0.47560 88 V 0.03104 0.36910 89 V 0.03606 0.44264 90 V 0.03955 0.34612 91 V 0.04353 0.34761 92 V 0.04462 0.35379 93 V 0.04843 0.30888 94 V 0.05536 0.28441 95 V 0.05666 0.35091 96 V 0.05906 0.49516 97 V 0.06659 0.47939 98 V 0.07062 0.42011 99 V 0.07371 0.53569 100 V 0.07855 0.31696 101 V 0.08119 0.28264 102 V 0.08488 0.43526 103 V 0.08838 0.28646 104 V 0.10088 0.44448 105 V 0.10327 0.35859 106 V 0.10682 0.27096 107 V 0.11114 0.68357 108 V 0.13022 1.01162 109 V 0.14531 0.96697 110 V 0.15210 0.91540 111 V 0.19294 1.14187 112 V 0.21930 1.14874 113 V 0.22420 1.24546 114 V 0.22636 1.27397 115 V 0.23183 1.53854 116 V 0.24209 1.19273 117 V 0.26256 1.26229 118 V 0.26491 1.28475 119 V 0.27736 1.35033 120 V 0.29660 1.28016 121 V 0.30067 1.35445 122 V 0.30852 1.55963 123 V 0.42140 1.61905 124 V 0.43056 1.66769 125 V 0.53780 3.12992 126 V 0.62702 4.13648 127 V 0.64173 4.51888 128 V 0.66025 3.66607 129 V 0.66378 3.87759 130 V 0.66578 3.49155 131 V 0.69940 3.84264 132 V 0.71151 4.09862 133 V 0.72059 3.83033 134 V 0.75266 4.38769 135 V 0.76179 3.73545 136 V 0.78717 4.27349 137 V 0.80863 4.33194 138 V 0.81650 3.82922 139 V 0.83613 4.41632 140 V 0.85824 3.95101 141 V 0.86226 4.16280 142 V 0.87216 4.38981 143 V 0.87990 4.32860 144 V 0.88190 3.48819 145 V 0.89952 3.88894 146 V 0.95192 4.05363 147 V 0.96968 3.77818 148 V 0.98979 4.54023 149 V 0.99537 4.51402 150 V 1.04262 4.35427 151 V 1.05181 4.53411 152 V 1.07228 4.36023 153 V 1.10659 4.36112 154 V 1.17763 4.23353 155 V 1.17994 4.39214 156 V 1.18967 4.59821 157 V 1.21797 4.52574 158 V 1.25803 4.68081 159 V 1.26150 4.48032 160 V 1.28262 4.66608 161 V 1.29276 4.66131 162 V 1.29852 4.65559 163 V 1.32141 4.68962 164 V 1.32732 4.73649 165 V 1.60920 2.52170 166 V 1.76699 3.99626 167 V 1.94149 2.04923 168 V 1.97401 1.93657 169 V 2.13632 1.37574 170 V 2.74138 1.57041 171 V 3.33703 1.55748 172 V 6.48857 1.92230 Total kinetic energy from orbitals= 1.005011328150D+03 Exact polarizability: 253.207 -15.581 241.426 24.858 23.617 254.162 Approx polarizability: 534.344 -31.104 531.665 59.139 42.648 545.713 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00000 0.00242 0.00086 0.00081 2 Cu(63) 0.00000 0.00003 0.00001 0.00001 3 Cu(63) 0.00000 0.00305 0.00109 0.00102 4 Cu(63) 0.00002 0.02298 0.00820 0.00767 5 Cu(63) 0.00000 -0.00058 -0.00021 -0.00019 6 Cu(63) 0.00002 0.02335 0.00833 0.00779 7 Cu(63) 0.00000 -0.00009 -0.00003 -0.00003 8 C(13) 0.01994 22.41908 7.99969 7.47820 9 O(17) 0.07251 -43.95349 -15.68370 -14.66131 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004623 -0.014349 0.009726 2 Atom 0.004150 0.002587 -0.006737 3 Atom 0.017626 -0.018208 0.000581 4 Atom -0.049613 0.093599 -0.043986 5 Atom -0.005093 -0.014780 0.019873 6 Atom -0.066181 0.020125 0.046056 7 Atom -0.030145 0.025071 0.005074 8 Atom -0.034231 -0.124969 0.159200 9 Atom -0.059781 -0.452452 0.512233 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.005513 -0.008585 0.006675 2 Atom -0.018408 0.013597 0.012936 3 Atom 0.008500 -0.005195 0.003682 4 Atom 0.102196 -0.037701 -0.075433 5 Atom 0.032788 0.003087 -0.010318 6 Atom 0.040034 -0.028547 -0.117568 7 Atom 0.012327 0.025837 -0.010412 8 Atom 0.109729 0.256578 0.141426 9 Atom 0.309736 0.782696 0.475435 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0187 -2.642 -0.943 -0.881 -0.3254 0.8938 -0.3086 1 Cu(63) Bbb 0.0024 0.336 0.120 0.112 0.7565 0.4419 0.4821 Bcc 0.0163 2.306 0.823 0.769 -0.5673 0.0766 0.8200 Baa -0.0301 -4.262 -1.521 -1.422 -0.5471 -0.5557 0.6260 2 Cu(63) Bbb 0.0083 1.171 0.418 0.391 0.3969 0.4862 0.7785 Bcc 0.0218 3.091 1.103 1.031 0.7370 -0.6744 0.0454 Baa -0.0212 -2.998 -1.070 -1.000 -0.2365 0.9471 -0.2168 3 Cu(63) Bbb 0.0007 0.098 0.035 0.033 0.1624 0.2585 0.9523 Bcc 0.0205 2.899 1.035 0.967 0.9580 0.1900 -0.2150 Baa -0.1029 -14.562 -5.196 -4.857 0.8790 -0.4746 -0.0453 4 Cu(63) Bbb -0.0759 -10.739 -3.832 -3.582 0.2057 0.2918 0.9341 Bcc 0.1787 25.301 9.028 8.440 0.4302 0.8304 -0.3541 Baa -0.0446 -6.313 -2.252 -2.106 -0.6384 0.7547 0.1514 5 Cu(63) Bbb 0.0178 2.526 0.901 0.843 0.5575 0.3178 0.7670 Bcc 0.0267 3.786 1.351 1.263 -0.5307 -0.5740 0.6236 Baa -0.0922 -13.053 -4.658 -4.354 -0.5421 0.6921 0.4766 6 Cu(63) Bbb -0.0693 -9.812 -3.501 -3.273 0.8146 0.2933 0.5005 Bcc 0.1615 22.866 8.159 7.627 -0.2066 -0.6595 0.7227 Baa -0.0472 -6.689 -2.387 -2.231 0.8584 -0.2135 -0.4664 7 Cu(63) Bbb 0.0177 2.505 0.894 0.836 0.5115 0.2880 0.8096 Bcc 0.0296 4.184 1.493 1.396 0.0385 0.9335 -0.3564 Baa -0.2147 -28.814 -10.282 -9.611 0.8365 -0.2926 -0.4633 8 C(13) Bbb -0.1831 -24.568 -8.767 -8.195 0.0769 0.8998 -0.4294 Bcc 0.3978 53.383 19.048 17.806 0.5426 0.3236 0.7752 Baa -0.6490 46.959 16.756 15.664 0.1522 0.8745 -0.4606 9 O(17) Bbb -0.5997 43.391 15.483 14.474 0.8271 -0.3678 -0.4250 Bcc 1.2486 -90.350 -32.239 -30.138 0.5410 0.3163 0.7793 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Apr 13 00:13:32 2008, MaxMem= 1258291200 cpu: 4.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2212 LenP2D= 12232. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Sun Apr 13 00:13:46 2008, MaxMem= 1258291200 cpu: 49.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Apr 13 00:13:46 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l703.exe) Compute integral second 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 Sun Apr 13 00:16:20 2008, MaxMem= 1258291200 cpu: 607.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 4.80825593D-02 1.47446393D+00-6.45292637D-01 Polarizability= 2.53206973D+02-1.55810708D+01 2.41425988D+02 2.48584499D+01 2.36171587D+01 2.54162154D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000035078 -0.000004939 -0.000056599 2 29 -0.000001544 0.000006619 -0.000010804 3 29 0.000036537 0.000026778 0.000038741 4 29 -0.000033639 -0.000045281 -0.000018761 5 29 0.000018827 -0.000011846 -0.000072544 6 29 -0.000025749 0.000000417 0.000049971 7 29 -0.000036568 0.000044225 0.000013325 8 6 0.000178065 0.000032049 0.000056642 9 8 -0.000100851 -0.000048021 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178065 RMS 0.000051824 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.196977D-01 2 0.832826D-02 0.412496D-01 3 0.105582D-01 0.180822D-01 0.215562D-01 4 -0.109356D-03 -0.284294D-03 0.379982D-03 0.467445D-01 5 -0.518852D-03 -0.340937D-02 -0.414608D-02 -0.859403D-02 0.534307D-01 6 -0.163095D-02 -0.839586D-02 -0.128249D-01 -0.115842D-01 -0.608167D-02 7 -0.101783D-02 0.221288D-04 -0.469922D-03 -0.121663D-01 -0.305185D-02 8 -0.922569D-03 0.166003D-02 -0.189934D-02 -0.331396D-03 -0.438724D-03 9 -0.145191D-02 -0.120420D-02 -0.142893D-02 -0.821486D-02 -0.196487D-02 10 0.504742D-03 0.317311D-02 0.172546D-02 0.208566D-02 0.163078D-02 11 0.253835D-02 -0.296559D-01 -0.749430D-02 0.613082D-03 -0.539861D-02 12 0.224261D-03 -0.416386D-02 -0.927012D-03 -0.324527D-02 0.132337D-01 13 0.223648D-03 0.214510D-03 0.624198D-04 -0.164736D-01 0.216451D-01 14 0.927014D-03 -0.267779D-03 -0.216195D-03 0.190662D-01 -0.239011D-01 15 0.109060D-02 -0.180478D-03 -0.388828D-03 0.402648D-02 -0.466055D-02 16 -0.912414D-03 -0.681822D-03 -0.672449D-03 0.142828D-02 -0.958518D-02 17 -0.656558D-05 -0.692063D-03 -0.202799D-03 -0.102001D-01 -0.185540D-01 18 -0.804381D-03 -0.203899D-03 -0.108775D-02 -0.345871D-03 -0.679399D-03 19 -0.182313D-01 -0.130397D-01 -0.114485D-01 -0.193102D-01 -0.134145D-02 20 -0.934648D-02 -0.754029D-02 -0.530840D-02 0.108336D-03 0.211780D-02 21 -0.848042D-02 -0.513879D-02 -0.517022D-02 0.170731D-01 0.251256D-02 22 -0.287613D-03 0.453213D-02 -0.601579D-03 -0.275865D-02 0.376274D-03 23 -0.184277D-02 0.525496D-03 0.189964D-02 0.162949D-04 -0.278225D-02 24 0.114186D-02 0.232628D-02 -0.824280D-03 0.341453D-02 0.162991D-02 25 0.132462D-03 -0.226433D-02 0.466386D-03 0.559645D-03 -0.560801D-03 26 0.843615D-03 -0.186969D-02 -0.714772D-03 -0.394151D-03 -0.106445D-02 27 -0.647246D-03 -0.112144D-02 0.109571D-02 -0.150381D-02 0.156414D-03 6 7 8 9 10 6 0.351181D-01 7 -0.485553D-02 0.232880D-01 8 0.462412D-03 -0.890983D-02 0.175736D-01 9 -0.363953D-02 0.202365D-01 -0.523253D-02 0.404259D-01 10 -0.514389D-02 -0.473970D-03 -0.278091D-03 -0.409323D-03 0.262967D-01 11 0.126129D-01 -0.181105D-03 -0.869815D-03 -0.584816D-03 0.167850D-01 12 -0.121522D-01 -0.686749D-03 0.157153D-03 -0.155373D-02 0.100684D-01 13 0.290752D-02 -0.901697D-03 0.427798D-03 0.659220D-03 -0.350022D-02 14 -0.294802D-02 0.102837D-03 -0.162863D-03 0.289966D-04 0.194871D-02 15 -0.777248D-05 -0.439907D-03 0.212659D-03 0.716290D-03 0.412259D-02 16 0.870900D-03 -0.890119D-02 0.986149D-02 -0.782452D-02 -0.472950D-02 17 0.112609D-02 0.132159D-01 -0.147603D-01 0.112571D-01 -0.403767D-02 18 0.171948D-02 -0.752405D-02 0.963304D-02 -0.605142D-02 -0.117806D-01 19 0.177418D-01 -0.257383D-03 -0.557139D-03 -0.302118D-02 -0.697931D-02 20 0.143960D-02 -0.106024D-02 -0.129114D-02 -0.415705D-02 0.198670D-02 21 -0.654402D-02 -0.728080D-02 -0.206054D-02 -0.291018D-01 -0.805820D-04 22 0.303677D-02 0.624643D-04 0.922186D-04 0.472309D-03 -0.134647D-01 23 0.133169D-02 -0.165811D-02 -0.110688D-02 0.184784D-02 -0.155983D-01 24 -0.592882D-03 0.185095D-02 -0.439419D-02 0.212827D-02 0.274787D-02 25 -0.134243D-02 0.367929D-03 0.617516D-03 -0.446251D-03 0.260624D-03 26 0.452834D-03 0.152029D-02 -0.603930D-03 0.948674D-05 -0.561023D-02 27 -0.107630D-02 -0.830505D-03 0.312135D-02 -0.149511D-02 -0.124990D-02 11 12 13 14 15 11 0.832817D-01 12 0.198709D-02 0.378482D-01 13 0.193317D-02 0.793720D-02 0.374494D-01 14 -0.284152D-03 -0.298611D-02 -0.208741D-01 0.262596D-01 15 -0.158597D-02 -0.934571D-02 -0.139172D-01 0.555888D-02 0.123866D-01 16 -0.629882D-02 -0.129773D-01 -0.130934D-01 0.720358D-03 0.338128D-02 17 0.169425D-02 -0.632158D-02 -0.235082D-02 -0.125260D-03 0.365071D-03 18 -0.891835D-02 -0.138669D-01 0.916286D-03 -0.424178D-03 0.286106D-03 19 0.512135D-02 -0.148685D-02 -0.205976D-02 0.524654D-03 -0.257646D-03 20 -0.389445D-03 0.178451D-02 0.212402D-03 -0.116665D-02 -0.532810D-03 21 0.693054D-03 -0.385036D-03 -0.631159D-04 -0.736382D-03 -0.165210D-02 22 -0.137860D-01 0.760439D-03 -0.237492D-02 -0.329419D-02 0.279197D-02 23 -0.392737D-01 -0.720125D-02 -0.138174D-02 -0.139839D-03 0.703030D-03 24 0.604816D-02 0.599514D-03 0.200485D-02 0.219299D-02 -0.260391D-02 25 -0.672503D-02 -0.594083D-03 0.730453D-03 0.878504D-03 -0.798134D-03 26 -0.910431D-02 0.351038D-02 0.173684D-03 -0.211924D-03 0.120178D-03 27 -0.275780D-02 -0.217066D-03 -0.507150D-03 -0.469966D-03 0.609328D-03 16 17 18 19 20 16 0.302534D-01 17 -0.320938D-02 0.562809D-01 18 0.199723D-01 -0.225904D-01 0.587404D-01 19 -0.151308D-02 0.368116D-02 0.256868D-02 0.474295D-01 20 0.109158D-02 -0.507860D-02 -0.288861D-02 0.548484D-02 0.125144D-01 21 0.337766D-02 -0.551418D-02 -0.200788D-02 -0.440223D-02 0.100258D-01 22 -0.397192D-02 0.942259D-03 0.441174D-03 0.149157D-02 0.258196D-02 23 0.106873D-01 -0.155734D-01 0.207480D-01 -0.998530D-04 0.307119D-02 24 -0.450497D-02 0.131158D-01 -0.298279D-01 0.956707D-03 -0.987126D-03 25 0.143981D-02 0.196520D-02 -0.344360D-02 -0.570007D-03 -0.105909D-02 26 -0.258551D-02 -0.319159D-02 0.532382D-02 0.226129D-03 -0.223730D-02 27 -0.162295D-02 0.876491D-02 -0.790418D-02 -0.650831D-03 0.624071D-03 21 22 23 24 25 21 0.432393D-01 22 0.120753D-03 0.446511D-01 23 -0.205432D-03 0.823813D-01 0.664119D+00 24 0.317829D-02 -0.541210D-01 -0.314002D+00 0.175276D+00 25 -0.264326D-03 -0.233473D-01 -0.725040D-01 0.465092D-01 0.204264D-01 26 0.423905D-03 -0.738259D-01 -0.608839D+00 0.294070D+00 0.796521D-01 27 -0.155655D-02 0.470992D-01 0.294878D+00 -0.147333D+00 -0.400868D-01 26 27 26 0.627123D+00 27 -0.303196D+00 0.157877D+00 Leave Link 716 at Sun Apr 13 00:16:20 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will not be used. Leave Link 106 at Sun Apr 13 00:16:20 2008, MaxMem= 1258291200 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1699.7343461298 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= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Apr 13 00:16:21 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= 2211 NPrTT= 12428 LenC2= 2200 LenP2D= 9508. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 555 NPtTot= 95048 NUsed= 98970 NTot= 99002 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:16:24 2008, MaxMem= 1258291200 cpu: 7.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1699.9435733598 hartrees. Leave Link 303 at Sun Apr 13 00:16:24 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7551 Leave Link 401 at Sun Apr 13 00:16:25 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 98969 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306792928. IEnd= 239134 IEndB= 239134 NGot=1258291200 MDV= 955639203 LenX= 955639203 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= -1486.52814036595 DIIS: error= 1.54D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.52814036595 IErMin= 1 ErrMin= 1.54D-03 ErrMax= 1.54D-03 EMaxC= 1.00D-01 BMatC= 3.33D-04 BMatP= 3.33D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.54D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.056 Goal= None Shift= 0.000 Gap= 0.113 Goal= None Shift= 0.000 GapD= 0.056 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.32D-04 MaxDP=8.71D-03 OVMax= 4.10D-02 Cycle 2 Pass 1 IDiag 1: E= -1486.52826696844 Delta-E= -0.000126602486 Rises=F Damp=T DIIS: error= 2.84D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.52826696844 IErMin= 2 ErrMin= 2.84D-04 ErrMax= 2.84D-04 EMaxC= 1.00D-01 BMatC= 2.02D-04 BMatP= 3.33D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.84D-03 Coeff-Com: 0.410D+00 0.590D+00 Coeff-En: 0.319D+00 0.681D+00 Coeff: 0.410D+00 0.590D+00 Gap= 0.056 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=2.00D-04 MaxDP=4.01D-03 DE=-1.27D-04 OVMax= 1.59D-02 Cycle 3 Pass 1 IDiag 1: E= -1486.52853488877 Delta-E= -0.000267920333 Rises=F Damp=F DIIS: error= 3.34D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1486.52853488877 IErMin= 2 ErrMin= 2.84D-04 ErrMax= 3.34D-04 EMaxC= 1.00D-01 BMatC= 2.28D-04 BMatP= 2.02D-04 IDIUse=3 WtCom= 3.54D-01 WtEn= 6.46D-01 Coeff-Com: 0.241D+00 0.403D+00 0.356D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.852D-01 0.143D+00 0.772D+00 Gap= 0.056 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.24D-04 MaxDP=1.74D-03 DE=-2.68D-04 OVMax= 6.08D-03 Cycle 4 Pass 1 IDiag 1: E= -1486.52852159954 Delta-E= 0.000013289231 Rises=F Damp=F DIIS: error= 3.57D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1486.52853488877 IErMin= 2 ErrMin= 2.84D-04 ErrMax= 3.57D-04 EMaxC= 1.00D-01 BMatC= 4.01D-04 BMatP= 2.02D-04 IDIUse=3 WtCom= 3.46D-01 WtEn= 6.54D-01 Coeff-Com: 0.106D+00 0.471D-01 0.505D+00 0.342D+00 Coeff-En: 0.000D+00 0.000D+00 0.544D+00 0.456D+00 Coeff: 0.366D-01 0.163D-01 0.530D+00 0.417D+00 Gap= 0.056 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=7.24D-05 MaxDP=1.25D-03 DE= 1.33D-05 OVMax= 1.53D-03 Cycle 5 Pass 1 IDiag 1: E= -1486.52858373646 Delta-E= -0.000062136923 Rises=F Damp=F DIIS: error= 1.42D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.52858373646 IErMin= 5 ErrMin= 1.42D-04 ErrMax= 1.42D-04 EMaxC= 1.00D-01 BMatC= 3.61D-05 BMatP= 2.02D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 Coeff-Com: 0.221D-01 0.481D-02 0.340D+00 0.314D+00 0.319D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.754D-01 0.925D+00 Coeff: 0.221D-01 0.480D-02 0.340D+00 0.314D+00 0.319D+00 Gap= 0.056 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=2.52D-05 MaxDP=4.83D-04 DE=-6.21D-05 OVMax= 1.10D-03 Cycle 6 Pass 1 IDiag 1: E= -1486.52859192000 Delta-E= -0.000008183533 Rises=F Damp=F DIIS: error= 1.53D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.52859192000 IErMin= 6 ErrMin= 1.53D-05 ErrMax= 1.53D-05 EMaxC= 1.00D-01 BMatC= 7.44D-07 BMatP= 3.61D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.957D-02 0.477D-02 0.490D-01 0.811D-01 0.197D+00 0.678D+00 Coeff: -0.957D-02 0.477D-02 0.490D-01 0.811D-01 0.197D+00 0.678D+00 Gap= 0.056 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=7.16D-06 MaxDP=1.51D-04 DE=-8.18D-06 OVMax= 9.50D-04 Cycle 7 Pass 1 IDiag 1: E= -1486.52859221173 Delta-E= -0.000000291737 Rises=F Damp=F DIIS: error= 7.66D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.52859221173 IErMin= 7 ErrMin= 7.66D-06 ErrMax= 7.66D-06 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 7.44D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.646D-02 0.216D-02 0.643D-02 0.283D-01 0.962D-01 0.455D+00 Coeff-Com: 0.418D+00 Coeff: -0.646D-02 0.216D-02 0.643D-02 0.283D-01 0.962D-01 0.455D+00 Coeff: 0.418D+00 Gap= 0.056 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=2.66D-06 MaxDP=5.88D-05 DE=-2.92D-07 OVMax= 3.83D-04 Cycle 8 Pass 1 IDiag 1: E= -1486.52859227382 Delta-E= -0.000000062088 Rises=F Damp=F DIIS: error= 4.49D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.52859227382 IErMin= 8 ErrMin= 4.49D-06 ErrMax= 4.49D-06 EMaxC= 1.00D-01 BMatC= 2.90D-08 BMatP= 1.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-02-0.403D-02-0.185D-01-0.200D-01-0.434D-01-0.149D-01 Coeff-Com: 0.284D+00 0.815D+00 Coeff: 0.151D-02-0.403D-02-0.185D-01-0.200D-01-0.434D-01-0.149D-01 Coeff: 0.284D+00 0.815D+00 Gap= 0.056 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=3.87D-06 MaxDP=8.80D-05 DE=-6.21D-08 OVMax= 6.71D-04 Cycle 9 Pass 1 IDiag 1: E= -1486.52859232506 Delta-E= -0.000000051239 Rises=F Damp=F DIIS: error= 3.51D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.52859232506 IErMin= 9 ErrMin= 3.51D-06 ErrMax= 3.51D-06 EMaxC= 1.00D-01 BMatC= 1.20D-08 BMatP= 2.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.347D-02-0.373D-02-0.181D-01-0.268D-01-0.682D-01-0.179D+00 Coeff-Com: 0.678D-01 0.605D+00 0.620D+00 Coeff: 0.347D-02-0.373D-02-0.181D-01-0.268D-01-0.682D-01-0.179D+00 Coeff: 0.678D-01 0.605D+00 0.620D+00 Gap= 0.056 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=2.60D-06 MaxDP=8.63D-05 DE=-5.12D-08 OVMax= 4.53D-04 Cycle 10 Pass 1 IDiag 1: E= -1486.52859234547 Delta-E= -0.000000020415 Rises=F Damp=F DIIS: error= 1.97D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.52859234547 IErMin=10 ErrMin= 1.97D-06 ErrMax= 1.97D-06 EMaxC= 1.00D-01 BMatC= 4.84D-09 BMatP= 1.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-02-0.141D-02-0.737D-02-0.131D-01-0.361D-01-0.129D+00 Coeff-Com: -0.270D-01 0.171D+00 0.472D+00 0.569D+00 Coeff: 0.205D-02-0.141D-02-0.737D-02-0.131D-01-0.361D-01-0.129D+00 Coeff: -0.270D-01 0.171D+00 0.472D+00 0.569D+00 Gap= 0.056 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.37D-06 MaxDP=3.76D-05 DE=-2.04D-08 OVMax= 2.33D-04 Cycle 11 Pass 1 IDiag 1: E= -1486.52859235076 Delta-E= -0.000000005286 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.52859235076 IErMin=11 ErrMin= 1.12D-06 ErrMax= 1.12D-06 EMaxC= 1.00D-01 BMatC= 2.87D-09 BMatP= 4.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.676D-03-0.536D-04 0.106D-02-0.103D-02-0.773D-02-0.520D-01 Coeff-Com: -0.525D-01-0.674D-01 0.203D+00 0.509D+00 0.467D+00 Coeff: 0.676D-03-0.536D-04 0.106D-02-0.103D-02-0.773D-02-0.520D-01 Coeff: -0.525D-01-0.674D-01 0.203D+00 0.509D+00 0.467D+00 Gap= 0.056 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=7.06D-07 MaxDP=1.93D-05 DE=-5.29D-09 OVMax= 1.21D-04 Cycle 12 Pass 1 IDiag 1: E= -1486.52859235229 Delta-E= -0.000000001526 Rises=F Damp=F DIIS: error= 4.62D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.52859235229 IErMin=12 ErrMin= 4.62D-07 ErrMax= 4.62D-07 EMaxC= 1.00D-01 BMatC= 3.12D-10 BMatP= 2.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.781D-04 0.252D-03 0.269D-02 0.285D-02 0.418D-02 0.262D-02 Coeff-Com: -0.283D-01-0.889D-01-0.231D-02 0.199D+00 0.278D+00 0.630D+00 Coeff: -0.781D-04 0.252D-03 0.269D-02 0.285D-02 0.418D-02 0.262D-02 Coeff: -0.283D-01-0.889D-01-0.231D-02 0.199D+00 0.278D+00 0.630D+00 Gap= 0.056 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=3.32D-07 MaxDP=1.20D-05 DE=-1.53D-09 OVMax= 5.27D-05 Cycle 13 Pass 1 IDiag 1: E= -1486.52859235261 Delta-E= -0.000000000320 Rises=F Damp=F DIIS: error= 3.26D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.52859235261 IErMin=13 ErrMin= 3.26D-07 ErrMax= 3.26D-07 EMaxC= 1.00D-01 BMatC= 8.48D-11 BMatP= 3.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-03 0.114D-03 0.139D-02 0.178D-02 0.375D-02 0.102D-01 Coeff-Com: -0.729D-02-0.407D-01-0.386D-01 0.185D-01 0.583D-01 0.401D+00 Coeff-Com: 0.591D+00 Coeff: -0.154D-03 0.114D-03 0.139D-02 0.178D-02 0.375D-02 0.102D-01 Coeff: -0.729D-02-0.407D-01-0.386D-01 0.185D-01 0.583D-01 0.401D+00 Coeff: 0.591D+00 Gap= 0.056 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.53D-07 MaxDP=5.99D-06 DE=-3.20D-10 OVMax= 2.34D-05 Cycle 14 Pass 1 IDiag 1: E= -1486.52859235270 Delta-E= -0.000000000095 Rises=F Damp=F DIIS: error= 1.80D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.52859235270 IErMin=14 ErrMin= 1.80D-07 ErrMax= 1.80D-07 EMaxC= 1.00D-01 BMatC= 3.19D-11 BMatP= 8.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.914D-04 0.178D-04 0.345D-03 0.585D-03 0.174D-02 0.700D-02 Coeff-Com: 0.228D-02-0.698D-02-0.288D-01-0.389D-01-0.288D-01 0.151D+00 Coeff-Com: 0.428D+00 0.513D+00 Coeff: -0.914D-04 0.178D-04 0.345D-03 0.585D-03 0.174D-02 0.700D-02 Coeff: 0.228D-02-0.698D-02-0.288D-01-0.389D-01-0.288D-01 0.151D+00 Coeff: 0.428D+00 0.513D+00 Gap= 0.056 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=7.12D-08 MaxDP=2.55D-06 DE=-9.46D-11 OVMax= 1.05D-05 Cycle 15 Pass 1 IDiag 1: E= -1486.52859235272 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 8.29D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1486.52859235272 IErMin=15 ErrMin= 8.29D-08 ErrMax= 8.29D-08 EMaxC= 1.00D-01 BMatC= 9.20D-12 BMatP= 3.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.399D-05-0.421D-04-0.489D-03-0.510D-03-0.584D-03-0.952D-04 Coeff-Com: 0.651D-02 0.182D-01-0.145D-02-0.391D-01-0.592D-01-0.117D+00 Coeff-Com: 0.336D-01 0.379D+00 0.781D+00 Coeff: 0.399D-05-0.421D-04-0.489D-03-0.510D-03-0.584D-03-0.952D-04 Coeff: 0.651D-02 0.182D-01-0.145D-02-0.391D-01-0.592D-01-0.117D+00 Coeff: 0.336D-01 0.379D+00 0.781D+00 Gap= 0.056 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=7.04D-08 MaxDP=2.36D-06 DE=-2.46D-11 OVMax= 1.08D-05 Cycle 16 Pass 1 IDiag 1: E= -1486.52859235274 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 4.82D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1486.52859235274 IErMin=16 ErrMin= 4.82D-08 ErrMax= 4.82D-08 EMaxC= 1.00D-01 BMatC= 2.76D-12 BMatP= 9.20D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-04-0.159D-04-0.378D-03-0.433D-03-0.666D-03-0.152D-02 Coeff-Com: 0.330D-02 0.126D-01 0.340D-02-0.134D-01-0.287D-01-0.103D+00 Coeff-Com: -0.680D-01 0.111D+00 0.488D+00 0.599D+00 Coeff: 0.176D-04-0.159D-04-0.378D-03-0.433D-03-0.666D-03-0.152D-02 Coeff: 0.330D-02 0.126D-01 0.340D-02-0.134D-01-0.287D-01-0.103D+00 Coeff: -0.680D-01 0.111D+00 0.488D+00 0.599D+00 Gap= 0.056 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=2.92D-08 MaxDP=1.08D-06 DE=-1.23D-11 OVMax= 4.36D-06 Cycle 17 Pass 1 IDiag 1: E= -1486.52859235274 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 3.02D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1486.52859235274 IErMin=17 ErrMin= 3.02D-08 ErrMax= 3.02D-08 EMaxC= 1.00D-01 BMatC= 1.35D-12 BMatP= 2.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.855D-05 0.881D-05-0.136D-03-0.165D-03-0.275D-03-0.113D-02 Coeff-Com: 0.288D-03 0.330D-02 0.360D-02 0.288D-02-0.313D-02-0.477D-01 Coeff-Com: -0.661D-01-0.318D-01 0.128D+00 0.495D+00 0.517D+00 Coeff: 0.855D-05 0.881D-05-0.136D-03-0.165D-03-0.275D-03-0.113D-02 Coeff: 0.288D-03 0.330D-02 0.360D-02 0.288D-02-0.313D-02-0.477D-01 Coeff: -0.661D-01-0.318D-01 0.128D+00 0.495D+00 0.517D+00 Gap= 0.056 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.63D-08 MaxDP=5.65D-07 DE=-7.28D-12 OVMax= 2.50D-06 Cycle 18 Pass 1 IDiag 1: E= -1486.52859235274 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 1.02D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -1486.52859235274 IErMin=18 ErrMin= 1.02D-08 ErrMax= 1.02D-08 EMaxC= 1.00D-01 BMatC= 1.61D-13 BMatP= 1.35D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-05 0.855D-05 0.251D-04 0.219D-04 0.924D-05-0.279D-03 Coeff-Com: -0.819D-03-0.203D-02 0.202D-02 0.540D-02 0.734D-02 0.235D-02 Coeff-Com: -0.230D-01-0.484D-01-0.728D-01 0.109D+00 0.278D+00 0.743D+00 Coeff: 0.107D-05 0.855D-05 0.251D-04 0.219D-04 0.924D-05-0.279D-03 Coeff: -0.819D-03-0.203D-02 0.202D-02 0.540D-02 0.734D-02 0.235D-02 Coeff: -0.230D-01-0.484D-01-0.728D-01 0.109D+00 0.278D+00 0.743D+00 Gap= 0.056 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=9.33D-09 MaxDP=2.95D-07 DE= 5.46D-12 OVMax= 1.45D-06 SCF Done: E(UB+HF-LYP) = -1486.52859235 A.U. after 18 cycles Convg = 0.9330D-08 -V/T = 2.4791 S**2 = 0.7550 KE= 1.005009296711D+03 PE=-7.028916573443D+03 EE= 2.837435111020D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Leave Link 502 at Sun Apr 13 00:17:19 2008, MaxMem= 1258291200 cpu: 187.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 172 NBasis= 172 NAE= 74 NBE= 73 NFC= 0 NFV= 0 NROrb= 172 NOA= 74 NOB= 73 NVA= 98 NVB= 99 **** Warning!!: The smallest alpha delta epsilon is 0.56320151D-01 Leave Link 801 at Sun Apr 13 00:17:20 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2200 LenP2D= 9508. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 1101 at Sun Apr 13 00:17:25 2008, MaxMem= 1258291200 cpu: 18.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 9. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Apr 13 00:17:26 2008, MaxMem= 1258291200 cpu: 0.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 9. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1258291126. G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sun Apr 13 00:18:41 2008, MaxMem= 1258291200 cpu: 287.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1258291126 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 303287223. 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. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 3 vectors were produced by pass 17. 1 vectors were produced by pass 18. Inv2: IOpt= 1 Iter= 1 AM= 1.50D-15 Conv= 1.00D-12. Inverted reduced A of dimension 55 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.253424D+03 2 -0.138573D+02 0.243057D+03 3 0.225862D+02 0.257148D+02 0.252558D+03 Isotropic polarizability for W= 0.000000 249.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Apr 13 00:20:03 2008, MaxMem= 1258291200 cpu: 297.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19604 -10.28283 -4.32705 -4.32622 -4.31930 Alpha occ. eigenvalues -- -4.30904 -4.30025 -4.29957 -4.28854 -2.83718 Alpha occ. eigenvalues -- -2.83619 -2.83248 -2.83218 -2.83165 -2.83110 Alpha occ. eigenvalues -- -2.82706 -2.82681 -2.82563 -2.81749 -2.81675 Alpha occ. eigenvalues -- -2.81531 -2.80951 -2.80884 -2.80708 -2.80644 Alpha occ. eigenvalues -- -2.80568 -2.80505 -2.79812 -2.79524 -2.79440 Alpha occ. eigenvalues -- -1.09663 -0.55541 -0.44294 -0.43911 -0.41425 Alpha occ. eigenvalues -- -0.36782 -0.34199 -0.34046 -0.33031 -0.32354 Alpha occ. eigenvalues -- -0.32210 -0.32199 -0.31632 -0.31535 -0.31271 Alpha occ. eigenvalues -- -0.30600 -0.30491 -0.30200 -0.30166 -0.29948 Alpha occ. eigenvalues -- -0.29795 -0.28954 -0.28742 -0.28470 -0.28338 Alpha occ. eigenvalues -- -0.28125 -0.27799 -0.27750 -0.27686 -0.27657 Alpha occ. eigenvalues -- -0.27588 -0.27283 -0.27207 -0.26718 -0.26699 Alpha occ. eigenvalues -- -0.26596 -0.26560 -0.26551 -0.26373 -0.26028 Alpha occ. eigenvalues -- -0.25411 -0.22027 -0.20822 -0.15319 Alpha virt. eigenvalues -- -0.09687 -0.09090 -0.08534 -0.06423 -0.06181 Alpha virt. eigenvalues -- -0.03052 -0.01982 -0.01439 -0.01314 0.00410 Alpha virt. eigenvalues -- 0.01051 0.01675 0.02835 0.02931 0.03289 Alpha virt. eigenvalues -- 0.03749 0.03914 0.04235 0.04565 0.05310 Alpha virt. eigenvalues -- 0.05534 0.05775 0.06434 0.06843 0.07068 Alpha virt. eigenvalues -- 0.07642 0.07928 0.07985 0.08673 0.10011 Alpha virt. eigenvalues -- 0.10092 0.10560 0.11063 0.12901 0.13638 Alpha virt. eigenvalues -- 0.14800 0.18608 0.21589 0.22238 0.22368 Alpha virt. eigenvalues -- 0.22845 0.23729 0.25847 0.26098 0.27433 Alpha virt. eigenvalues -- 0.29317 0.29710 0.30466 0.41488 0.41789 Alpha virt. eigenvalues -- 0.52975 0.62439 0.63865 0.65130 0.66049 Alpha virt. eigenvalues -- 0.66135 0.69663 0.70710 0.71102 0.74820 Alpha virt. eigenvalues -- 0.75824 0.78139 0.80507 0.81351 0.83157 Alpha virt. eigenvalues -- 0.85413 0.85907 0.86796 0.87463 0.87674 Alpha virt. eigenvalues -- 0.89599 0.94762 0.96586 0.98652 0.99282 Alpha virt. eigenvalues -- 1.03953 1.04832 1.06891 1.10344 1.17416 Alpha virt. eigenvalues -- 1.17602 1.18480 1.21448 1.25402 1.25782 Alpha virt. eigenvalues -- 1.27875 1.28908 1.29592 1.31754 1.32390 Alpha virt. eigenvalues -- 1.60641 1.75713 1.94092 1.97123 2.13147 Alpha virt. eigenvalues -- 2.73885 3.33121 6.48497 Beta occ. eigenvalues -- -19.18781 -10.27859 -4.32669 -4.32593 -4.31909 Beta occ. eigenvalues -- -4.30861 -4.30016 -4.29949 -4.28818 -2.83641 Beta occ. eigenvalues -- -2.83548 -2.83291 -2.83214 -2.83168 -2.83087 Beta occ. eigenvalues -- -2.82688 -2.82663 -2.82530 -2.81742 -2.81612 Beta occ. eigenvalues -- -2.81462 -2.80952 -2.80888 -2.80713 -2.80650 Beta occ. eigenvalues -- -2.80554 -2.80492 -2.79807 -2.79472 -2.79383 Beta occ. eigenvalues -- -1.08070 -0.53727 -0.43426 -0.40652 -0.39911 Beta occ. eigenvalues -- -0.36698 -0.34140 -0.33937 -0.32960 -0.32239 Beta occ. eigenvalues -- -0.32165 -0.32034 -0.31579 -0.31456 -0.31051 Beta occ. eigenvalues -- -0.30508 -0.30456 -0.30135 -0.30111 -0.29740 Beta occ. eigenvalues -- -0.29690 -0.28925 -0.28609 -0.28338 -0.28278 Beta occ. eigenvalues -- -0.28074 -0.27762 -0.27703 -0.27618 -0.27569 Beta occ. eigenvalues -- -0.27541 -0.27241 -0.27155 -0.26679 -0.26616 Beta occ. eigenvalues -- -0.26577 -0.26506 -0.26423 -0.26271 -0.25999 Beta occ. eigenvalues -- -0.25245 -0.21582 -0.20699 Beta virt. eigenvalues -- -0.09547 -0.08975 -0.08766 -0.08445 -0.06015 Beta virt. eigenvalues -- -0.05278 -0.02050 -0.01928 -0.01002 -0.00623 Beta virt. eigenvalues -- 0.00657 0.01176 0.01734 0.02914 0.02971 Beta virt. eigenvalues -- 0.03329 0.03805 0.04053 0.04388 0.04798 Beta virt. eigenvalues -- 0.05355 0.05590 0.05908 0.06514 0.06876 Beta virt. eigenvalues -- 0.07283 0.07774 0.07965 0.08137 0.08761 Beta virt. eigenvalues -- 0.10057 0.10149 0.10593 0.11130 0.13052 Beta virt. eigenvalues -- 0.14323 0.15082 0.19065 0.21817 0.22343 Beta virt. eigenvalues -- 0.22506 0.23023 0.24087 0.26016 0.26276 Beta virt. eigenvalues -- 0.27626 0.29520 0.29961 0.30669 0.42012 Beta virt. eigenvalues -- 0.42899 0.53643 0.62516 0.64038 0.65888 Beta virt. eigenvalues -- 0.66245 0.66462 0.69785 0.70978 0.71913 Beta virt. eigenvalues -- 0.75122 0.76069 0.78550 0.80723 0.81516 Beta virt. eigenvalues -- 0.83469 0.85683 0.86018 0.87046 0.87842 Beta virt. eigenvalues -- 0.88057 0.89786 0.95066 0.96764 0.98803 Beta virt. eigenvalues -- 0.99402 1.04116 1.04995 1.07113 1.10532 Beta virt. eigenvalues -- 1.17559 1.17863 1.18806 1.21671 1.25645 Beta virt. eigenvalues -- 1.25939 1.28075 1.29097 1.29709 1.31995 Beta virt. eigenvalues -- 1.32570 1.60755 1.76565 1.94145 1.97341 Beta virt. eigenvalues -- 2.13233 2.73998 3.33558 6.48622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cu 19.009961 -0.096450 0.060097 0.006919 0.068040 0.048178 2 Cu -0.096450 19.164910 -0.098176 -0.004949 -0.142088 -0.008158 3 Cu 0.060097 -0.098176 18.980734 0.050123 0.066543 0.008691 4 Cu 0.006919 -0.004949 0.050123 19.017112 -0.007044 -0.077897 5 Cu 0.068040 -0.142088 0.066543 -0.007044 18.941044 -0.009814 6 Cu 0.048178 -0.008158 0.008691 -0.077897 -0.009814 19.011642 7 Cu 0.007893 -0.062352 0.011429 -0.117907 0.105074 -0.118133 8 C 0.000429 -0.020207 0.000261 0.140674 0.018873 0.138645 9 O 0.002992 -0.002256 0.003127 0.002797 -0.015172 0.002779 7 8 9 1 Cu 0.007893 0.000429 0.002992 2 Cu -0.062352 -0.020207 -0.002256 3 Cu 0.011429 0.000261 0.003127 4 Cu -0.117907 0.140674 0.002797 5 Cu 0.105074 0.018873 -0.015172 6 Cu -0.118133 0.138645 0.002779 7 Cu 18.988658 0.025249 -0.009758 8 C 0.025249 5.307297 0.451550 9 O -0.009758 0.451550 7.718637 Mulliken atomic charges: 1 1 Cu -0.108059 2 Cu 0.269724 3 Cu -0.082827 4 Cu -0.009828 5 Cu -0.025456 6 Cu 0.004066 7 Cu 0.169847 8 C -0.062771 9 O -0.154697 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.108059 2 Cu 0.269724 3 Cu -0.082827 4 Cu -0.009828 5 Cu -0.025456 6 Cu 0.004066 7 Cu 0.169847 8 C -0.062771 9 O -0.154697 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Cu 0.084712 0.025251 0.006547 -0.046234 -0.001426 -0.004940 2 Cu 0.025251 0.035425 0.025735 -0.031428 -0.004986 -0.032789 3 Cu 0.006547 0.025735 0.088050 -0.004176 -0.001206 -0.046359 4 Cu -0.046234 -0.031428 -0.004176 0.183166 0.006664 -0.009141 5 Cu -0.001426 -0.004986 -0.001206 0.006664 -0.003734 0.006691 6 Cu -0.004940 -0.032789 -0.046359 -0.009141 0.006691 0.177693 7 Cu 0.011192 0.012804 0.010975 -0.018043 -0.000864 -0.016687 8 C -0.003061 -0.000888 -0.003257 0.063059 0.003214 0.064392 9 O 0.000773 0.001372 0.000831 -0.019663 -0.000250 -0.020243 7 8 9 1 Cu 0.011192 -0.003061 0.000773 2 Cu 0.012804 -0.000888 0.001372 3 Cu 0.010975 -0.003257 0.000831 4 Cu -0.018043 0.063059 -0.019663 5 Cu -0.000864 0.003214 -0.000250 6 Cu -0.016687 0.064392 -0.020243 7 Cu 0.008001 -0.005697 0.001531 8 C -0.005697 0.344823 -0.145623 9 O 0.001531 -0.145623 0.433729 Mulliken atomic spin densities: 1 1 Cu 0.072814 2 Cu 0.030496 3 Cu 0.077138 4 Cu 0.124202 5 Cu 0.004102 6 Cu 0.118618 7 Cu 0.003211 8 C 0.316962 9 O 0.252456 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Cu -0.047721 2 Cu 0.132622 3 Cu -0.015151 4 Cu 0.069306 5 Cu -0.058165 6 Cu 0.083650 7 Cu 0.062011 8 C 0.719619 9 O -0.946170 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.047721 2 Cu 0.132622 3 Cu -0.015151 4 Cu 0.069306 5 Cu -0.058165 6 Cu 0.083650 7 Cu 0.062011 8 C 0.719619 9 O -0.946170 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3139.4427 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0938 Y= 3.8183 Z= -1.7541 Tot= 4.3420 Quadrupole moment (field-independent basis, Debye-Ang): XX= -98.8808 YY= -115.6972 ZZ= -101.6715 XY= -0.5235 XZ= 1.1022 YZ= 8.7188 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5357 YY= -10.2807 ZZ= 3.7450 XY= -0.5235 XZ= 1.1022 YZ= 8.7188 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -128.5081 YYY= 318.6969 ZZZ= -46.9991 XYY= -35.8274 XXY= 75.7823 XXZ= -18.3477 XZZ= -47.0690 YZZ= 99.3656 YYZ= -45.2888 XYZ= 4.2557 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1101.8754 YYYY= -2019.7012 ZZZZ= -1053.8110 XXXY= 137.1740 XXXZ= -93.0993 YYYX= 161.9178 YYYZ= 179.7025 ZZZX= -63.1609 ZZZY= 57.8923 XXYY= -451.0111 XXZZ= -340.7324 YYZZ= -508.6217 XXYZ= 19.5253 YYXZ= -34.2177 ZZXY= 61.2861 N-N= 1.699943573360D+03 E-N=-7.028916574530D+03 KE= 1.005009296711D+03 Exact polarizability: 253.424 -13.857 243.057 22.586 25.715 252.558 Approx polarizability: 532.812 -25.845 534.382 54.791 47.021 541.083 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00000 0.00253 0.00090 0.00084 2 Cu(63) 0.00000 0.00004 0.00001 0.00001 3 Cu(63) 0.00000 0.00298 0.00106 0.00099 4 Cu(63) 0.00002 0.02314 0.00826 0.00772 5 Cu(63) 0.00000 -0.00057 -0.00020 -0.00019 6 Cu(63) 0.00002 0.02355 0.00840 0.00785 7 Cu(63) 0.00000 -0.00008 -0.00003 -0.00003 8 C(13) 0.01982 22.28404 7.95150 7.43315 9 O(17) 0.07260 -44.00955 -15.70370 -14.68000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004658 -0.015384 0.010726 2 Atom 0.003861 0.003067 -0.006928 3 Atom 0.016140 -0.018002 0.001863 4 Atom -0.047652 0.087318 -0.039666 5 Atom -0.005648 -0.013942 0.019590 6 Atom -0.068029 0.019745 0.048284 7 Atom -0.030075 0.023816 0.006259 8 Atom -0.037767 -0.126855 0.164621 9 Atom -0.068271 -0.454046 0.522316 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.005530 -0.009276 0.006681 2 Atom -0.017980 0.013123 0.013921 3 Atom 0.007776 -0.005182 0.003413 4 Atom 0.097545 -0.038384 -0.073343 5 Atom 0.032955 0.003250 -0.010155 6 Atom 0.039562 -0.027146 -0.119741 7 Atom 0.012479 0.025224 -0.011226 8 Atom 0.106913 0.255784 0.139765 9 Atom 0.307231 0.780938 0.477285 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0195 -2.767 -0.987 -0.923 -0.3193 0.9001 -0.2965 1 Cu(63) Bbb 0.0019 0.274 0.098 0.091 0.7646 0.4295 0.4805 Bcc 0.0176 2.493 0.890 0.832 -0.5598 0.0733 0.8254 Baa -0.0302 -4.280 -1.527 -1.428 -0.5373 -0.5555 0.6346 2 Cu(63) Bbb 0.0088 1.242 0.443 0.414 0.4591 0.4385 0.7726 Bcc 0.0215 3.038 1.084 1.013 0.7075 -0.7065 -0.0194 Baa -0.0206 -2.915 -1.040 -0.972 -0.2297 0.9529 -0.1979 3 Cu(63) Bbb 0.0016 0.230 0.082 0.077 0.2061 0.2464 0.9470 Bcc 0.0190 2.685 0.958 0.896 0.9512 0.1767 -0.2530 Baa -0.0988 -13.986 -4.990 -4.665 0.8854 -0.4648 -0.0017 4 Cu(63) Bbb -0.0722 -10.222 -3.647 -3.410 0.1714 0.3231 0.9307 Bcc 0.1710 24.207 8.638 8.075 0.4320 0.8244 -0.3658 Baa -0.0445 -6.301 -2.248 -2.102 -0.6467 0.7476 0.1512 5 Cu(63) Bbb 0.0179 2.529 0.902 0.844 0.5373 0.3058 0.7860 Bcc 0.0266 3.772 1.346 1.258 -0.5413 -0.5896 0.5995 Baa -0.0942 -13.340 -4.760 -4.450 -0.5488 0.6886 0.4740 6 Cu(63) Bbb -0.0698 -9.875 -3.524 -3.294 0.8124 0.3055 0.4967 Bcc 0.1640 23.215 8.284 7.744 -0.1972 -0.6577 0.7270 Baa -0.0467 -6.617 -2.361 -2.207 0.8605 -0.2249 -0.4572 7 Cu(63) Bbb 0.0174 2.471 0.882 0.824 0.5095 0.3707 0.7765 Bcc 0.0293 4.147 1.480 1.383 0.0052 0.9011 -0.4336 Baa -0.2147 -28.807 -10.279 -9.609 0.8393 -0.2926 -0.4582 8 C(13) Bbb -0.1827 -24.520 -8.749 -8.179 0.0829 0.9019 -0.4240 Bcc 0.3974 53.327 19.028 17.788 0.5373 0.3178 0.7812 Baa -0.6502 47.046 16.787 15.693 0.1513 0.8763 -0.4575 9 O(17) Bbb -0.6006 43.456 15.506 14.495 0.8300 -0.3640 -0.4226 Bcc 1.2507 -90.502 -32.294 -30.188 0.5368 0.3158 0.7824 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Apr 13 00:20:04 2008, MaxMem= 1258291200 cpu: 2.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole =-4.30348333D-01 1.50223968D+00-6.90102643D-01 Polarizability= 2.53423742D+02-1.38573272D+01 2.43057144D+02 2.25862322D+01 2.57147755D+01 2.52558074D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000124065 0.000086019 -0.000074475 2 29 -0.000354572 0.000032763 0.000139173 3 29 0.000059851 0.000007162 -0.000028931 4 29 0.000038551 0.000055883 0.000186133 5 29 0.000086622 -0.000054385 -0.000005487 6 29 -0.000311408 -0.000045012 0.000031058 7 29 -0.000215567 -0.000030039 -0.000019255 8 6 0.000370869 -0.000423604 -0.000280566 9 8 0.000201587 0.000371213 0.000052351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423604 RMS 0.000187903 Leave Link 716 at Sun Apr 13 00:20:05 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Leave Link 106 at Sun Apr 13 00:20:05 2008, MaxMem= 1258291200 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1699.7343461298 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= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Apr 13 00:20:05 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= 2211 NPrTT= 12428 LenC2= 2200 LenP2D= 9508. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 555 NPtTot= 95048 NUsed= 98970 NTot= 99002 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:20:08 2008, MaxMem= 1258291200 cpu: 7.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1699.5251188997 hartrees. Leave Link 303 at Sun Apr 13 00:20:08 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. of initial guess= 0.7551 Leave Link 401 at Sun Apr 13 00:20:08 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 98969 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306792928. IEnd= 239134 IEndB= 239134 NGot=1258291200 MDV= 955639203 LenX= 955639203 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= -1486.52832209169 DIIS: error= 1.54D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.52832209169 IErMin= 1 ErrMin= 1.54D-03 ErrMax= 1.54D-03 EMaxC= 1.00D-01 BMatC= 3.33D-04 BMatP= 3.33D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.54D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.109 Goal= None Shift= 0.000 GapD= 0.057 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.31D-04 MaxDP=9.18D-03 OVMax= 4.06D-02 Cycle 2 Pass 1 IDiag 1: E= -1486.52844280011 Delta-E= -0.000120708419 Rises=F Damp=T DIIS: error= 2.85D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.52844280011 IErMin= 2 ErrMin= 2.85D-04 ErrMax= 2.85D-04 EMaxC= 1.00D-01 BMatC= 2.09D-04 BMatP= 3.33D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.85D-03 Coeff-Com: 0.417D+00 0.583D+00 Coeff-En: 0.332D+00 0.668D+00 Coeff: 0.417D+00 0.583D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=2.01D-04 MaxDP=4.04D-03 DE=-1.21D-04 OVMax= 1.66D-02 Cycle 3 Pass 1 IDiag 1: E= -1486.52871657480 Delta-E= -0.000273774694 Rises=F Damp=F DIIS: error= 3.40D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1486.52871657480 IErMin= 2 ErrMin= 2.85D-04 ErrMax= 3.40D-04 EMaxC= 1.00D-01 BMatC= 2.30D-04 BMatP= 2.09D-04 IDIUse=3 WtCom= 3.52D-01 WtEn= 6.48D-01 Coeff-Com: 0.246D+00 0.399D+00 0.355D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.865D-01 0.140D+00 0.773D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.25D-04 MaxDP=1.74D-03 DE=-2.74D-04 OVMax= 6.10D-03 Cycle 4 Pass 1 IDiag 1: E= -1486.52870205775 Delta-E= 0.000014517047 Rises=F Damp=F DIIS: error= 3.44D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1486.52871657480 IErMin= 2 ErrMin= 2.85D-04 ErrMax= 3.44D-04 EMaxC= 1.00D-01 BMatC= 4.10D-04 BMatP= 2.09D-04 IDIUse=3 WtCom= 3.50D-01 WtEn= 6.50D-01 Coeff-Com: 0.107D+00 0.491D-01 0.504D+00 0.339D+00 Coeff-En: 0.000D+00 0.000D+00 0.547D+00 0.453D+00 Coeff: 0.376D-01 0.172D-01 0.532D+00 0.413D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=7.28D-05 MaxDP=1.36D-03 DE= 1.45D-05 OVMax= 1.61D-03 Cycle 5 Pass 1 IDiag 1: E= -1486.52876615941 Delta-E= -0.000064101655 Rises=F Damp=F DIIS: error= 1.34D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.52876615941 IErMin= 5 ErrMin= 1.34D-04 ErrMax= 1.34D-04 EMaxC= 1.00D-01 BMatC= 3.59D-05 BMatP= 2.09D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 Coeff-Com: 0.228D-01 0.572D-02 0.342D+00 0.311D+00 0.318D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.687D-01 0.931D+00 Coeff: 0.227D-01 0.571D-02 0.342D+00 0.311D+00 0.319D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=2.49D-05 MaxDP=5.02D-04 DE=-6.41D-05 OVMax= 1.11D-03 Cycle 6 Pass 1 IDiag 1: E= -1486.52877432718 Delta-E= -0.000008167776 Rises=F Damp=F DIIS: error= 1.64D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.52877432718 IErMin= 6 ErrMin= 1.64D-05 ErrMax= 1.64D-05 EMaxC= 1.00D-01 BMatC= 7.39D-07 BMatP= 3.59D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-01 0.514D-02 0.400D-01 0.718D-01 0.193D+00 0.700D+00 Coeff: -0.102D-01 0.514D-02 0.400D-01 0.718D-01 0.193D+00 0.700D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=7.33D-06 MaxDP=1.38D-04 DE=-8.17D-06 OVMax= 9.98D-04 Cycle 7 Pass 1 IDiag 1: E= -1486.52877463563 Delta-E= -0.000000308444 Rises=F Damp=F DIIS: error= 6.76D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.52877463563 IErMin= 7 ErrMin= 6.76D-06 ErrMax= 6.76D-06 EMaxC= 1.00D-01 BMatC= 9.19D-08 BMatP= 7.39D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.605D-02 0.201D-02 0.174D-02 0.219D-01 0.865D-01 0.437D+00 Coeff-Com: 0.457D+00 Coeff: -0.605D-02 0.201D-02 0.174D-02 0.219D-01 0.865D-01 0.437D+00 Coeff: 0.457D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=2.72D-06 MaxDP=5.18D-05 DE=-3.08D-07 OVMax= 3.99D-04 Cycle 8 Pass 1 IDiag 1: E= -1486.52877469197 Delta-E= -0.000000056340 Rises=F Damp=F DIIS: error= 4.18D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.52877469197 IErMin= 8 ErrMin= 4.18D-06 ErrMax= 4.18D-06 EMaxC= 1.00D-01 BMatC= 3.49D-08 BMatP= 9.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D-02-0.485D-02-0.220D-01-0.259D-01-0.607D-01-0.772D-01 Coeff-Com: 0.407D+00 0.782D+00 Coeff: 0.242D-02-0.485D-02-0.220D-01-0.259D-01-0.607D-01-0.772D-01 Coeff: 0.407D+00 0.782D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=4.16D-06 MaxDP=9.82D-05 DE=-5.63D-08 OVMax= 7.18D-04 Cycle 9 Pass 1 IDiag 1: E= -1486.52877474903 Delta-E= -0.000000057064 Rises=F Damp=F DIIS: error= 3.24D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.52877474903 IErMin= 9 ErrMin= 3.24D-06 ErrMax= 3.24D-06 EMaxC= 1.00D-01 BMatC= 7.42D-09 BMatP= 3.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.326D-02-0.320D-02-0.147D-01-0.228D-01-0.612D-01-0.186D+00 Coeff-Com: 0.110D+00 0.451D+00 0.723D+00 Coeff: 0.326D-02-0.320D-02-0.147D-01-0.228D-01-0.612D-01-0.186D+00 Coeff: 0.110D+00 0.451D+00 0.723D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=2.60D-06 MaxDP=8.52D-05 DE=-5.71D-08 OVMax= 4.53D-04 Cycle 10 Pass 1 IDiag 1: E= -1486.52877476709 Delta-E= -0.000000018057 Rises=F Damp=F DIIS: error= 1.68D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.52877476709 IErMin=10 ErrMin= 1.68D-06 ErrMax= 1.68D-06 EMaxC= 1.00D-01 BMatC= 5.79D-09 BMatP= 7.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-02-0.119D-02-0.544D-02-0.107D-01-0.320D-01-0.129D+00 Coeff-Com: -0.261D-01 0.130D+00 0.592D+00 0.481D+00 Coeff: 0.193D-02-0.119D-02-0.544D-02-0.107D-01-0.320D-01-0.129D+00 Coeff: -0.261D-01 0.130D+00 0.592D+00 0.481D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=3.44D-05 DE=-1.81D-08 OVMax= 2.04D-04 Cycle 11 Pass 1 IDiag 1: E= -1486.52877477175 Delta-E= -0.000000004656 Rises=F Damp=F DIIS: error= 9.67D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.52877477175 IErMin=11 ErrMin= 9.67D-07 ErrMax= 9.67D-07 EMaxC= 1.00D-01 BMatC= 2.18D-09 BMatP= 5.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.538D-03 0.561D-04 0.188D-02 0.206D-03-0.478D-02-0.426D-01 Coeff-Com: -0.720D-01-0.619D-01 0.259D+00 0.416D+00 0.504D+00 Coeff: 0.538D-03 0.561D-04 0.188D-02 0.206D-03-0.478D-02-0.426D-01 Coeff: -0.720D-01-0.619D-01 0.259D+00 0.416D+00 0.504D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=6.81D-07 MaxDP=2.08D-05 DE=-4.66D-09 OVMax= 1.16D-04 Cycle 12 Pass 1 IDiag 1: E= -1486.52877477318 Delta-E= -0.000000001429 Rises=F Damp=F DIIS: error= 3.76D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.52877477318 IErMin=12 ErrMin= 3.76D-07 ErrMax= 3.76D-07 EMaxC= 1.00D-01 BMatC= 2.04D-10 BMatP= 2.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-03 0.258D-03 0.255D-02 0.296D-02 0.535D-02 0.105D-01 Coeff-Com: -0.367D-01-0.730D-01-0.773D-02 0.124D+00 0.264D+00 0.708D+00 Coeff: -0.173D-03 0.258D-03 0.255D-02 0.296D-02 0.535D-02 0.105D-01 Coeff: -0.367D-01-0.730D-01-0.773D-02 0.124D+00 0.264D+00 0.708D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=3.52D-07 MaxDP=1.36D-05 DE=-1.43D-09 OVMax= 5.72D-05 Cycle 13 Pass 1 IDiag 1: E= -1486.52877477347 Delta-E= -0.000000000300 Rises=F Damp=F DIIS: error= 3.02D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.52877477347 IErMin=13 ErrMin= 3.02D-07 ErrMax= 3.02D-07 EMaxC= 1.00D-01 BMatC= 8.72D-11 BMatP= 2.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-03 0.776D-04 0.105D-02 0.144D-02 0.339D-02 0.112D-01 Coeff-Com: -0.597D-02-0.296D-01-0.492D-01-0.145D-01 0.410D-01 0.468D+00 Coeff-Com: 0.574D+00 Coeff: -0.156D-03 0.776D-04 0.105D-02 0.144D-02 0.339D-02 0.112D-01 Coeff: -0.597D-02-0.296D-01-0.492D-01-0.145D-01 0.410D-01 0.468D+00 Coeff: 0.574D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.53D-07 MaxDP=6.24D-06 DE=-3.00D-10 OVMax= 2.26D-05 Cycle 14 Pass 1 IDiag 1: E= -1486.52877477356 Delta-E= -0.000000000083 Rises=F Damp=F DIIS: error= 1.87D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.52877477356 IErMin=14 ErrMin= 1.87D-07 ErrMax= 1.87D-07 EMaxC= 1.00D-01 BMatC= 3.11D-11 BMatP= 8.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.754D-04 0.434D-05-0.296D-05 0.178D-03 0.110D-02 0.550D-02 Coeff-Com: 0.715D-02 0.141D-03-0.332D-01-0.434D-01-0.477D-01 0.110D+00 Coeff-Com: 0.440D+00 0.561D+00 Coeff: -0.754D-04 0.434D-05-0.296D-05 0.178D-03 0.110D-02 0.550D-02 Coeff: 0.715D-02 0.141D-03-0.332D-01-0.434D-01-0.477D-01 0.110D+00 Coeff: 0.440D+00 0.561D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=7.67D-08 MaxDP=2.97D-06 DE=-8.32D-11 OVMax= 1.10D-05 Cycle 15 Pass 1 IDiag 1: E= -1486.52877477358 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1486.52877477358 IErMin=15 ErrMin= 1.10D-07 ErrMax= 1.10D-07 EMaxC= 1.00D-01 BMatC= 1.36D-11 BMatP= 3.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-05-0.371D-04-0.522D-03-0.532D-03-0.586D-03-0.135D-03 Coeff-Com: 0.103D-01 0.173D-01-0.101D-01-0.343D-01-0.748D-01-0.133D+00 Coeff-Com: 0.168D+00 0.464D+00 0.593D+00 Coeff: 0.120D-05-0.371D-04-0.522D-03-0.532D-03-0.586D-03-0.135D-03 Coeff: 0.103D-01 0.173D-01-0.101D-01-0.343D-01-0.748D-01-0.133D+00 Coeff: 0.168D+00 0.464D+00 0.593D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=6.08D-08 MaxDP=1.86D-06 DE=-2.59D-11 OVMax= 9.31D-06 Cycle 16 Pass 1 IDiag 1: E= -1486.52877477360 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 3.35D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1486.52877477360 IErMin=16 ErrMin= 3.35D-08 ErrMax= 3.35D-08 EMaxC= 1.00D-01 BMatC= 1.86D-12 BMatP= 1.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-04-0.940D-05-0.329D-03-0.381D-03-0.624D-03-0.171D-02 Coeff-Com: 0.351D-02 0.101D-01 0.244D-02-0.540D-02-0.307D-01-0.114D+00 Coeff-Com: -0.204D-01 0.139D+00 0.304D+00 0.714D+00 Coeff: 0.187D-04-0.940D-05-0.329D-03-0.381D-03-0.624D-03-0.171D-02 Coeff: 0.351D-02 0.101D-01 0.244D-02-0.540D-02-0.307D-01-0.114D+00 Coeff: -0.204D-01 0.139D+00 0.304D+00 0.714D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=3.37D-08 MaxDP=1.35D-06 DE=-1.50D-11 OVMax= 5.22D-06 Cycle 17 Pass 1 IDiag 1: E= -1486.52877477361 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 3.00D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1486.52877477361 IErMin=17 ErrMin= 3.00D-08 ErrMax= 3.00D-08 EMaxC= 1.00D-01 BMatC= 9.54D-13 BMatP= 1.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.943D-05 0.627D-05-0.103D-03-0.131D-03-0.250D-03-0.110D-02 Coeff-Com: -0.165D-03 0.246D-02 0.470D-02 0.398D-02-0.370D-02-0.500D-01 Coeff-Com: -0.558D-01-0.189D-02 0.693D-01 0.515D+00 0.518D+00 Coeff: 0.943D-05 0.627D-05-0.103D-03-0.131D-03-0.250D-03-0.110D-02 Coeff: -0.165D-03 0.246D-02 0.470D-02 0.398D-02-0.370D-02-0.500D-01 Coeff: -0.558D-01-0.189D-02 0.693D-01 0.515D+00 0.518D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.36D-08 MaxDP=4.49D-07 DE=-8.64D-12 OVMax= 2.07D-06 Cycle 18 Pass 1 IDiag 1: E= -1486.52877477360 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 1.31D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -1486.52877477361 IErMin=18 ErrMin= 1.31D-08 ErrMax= 1.31D-08 EMaxC= 1.00D-01 BMatC= 2.12D-13 BMatP= 9.54D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-05 0.666D-05 0.211D-04 0.161D-04-0.700D-05-0.303D-03 Coeff-Com: -0.113D-02-0.141D-02 0.310D-02 0.420D-02 0.707D-02-0.117D-02 Coeff-Com: -0.351D-01-0.442D-01-0.398D-01 0.126D+00 0.370D+00 0.613D+00 Coeff: 0.213D-05 0.666D-05 0.211D-04 0.161D-04-0.700D-05-0.303D-03 Coeff: -0.113D-02-0.141D-02 0.310D-02 0.420D-02 0.707D-02-0.117D-02 Coeff: -0.351D-01-0.442D-01-0.398D-01 0.126D+00 0.370D+00 0.613D+00 Gap= 0.057 Goal= None Shift= 0.000 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=7.41D-09 MaxDP=2.11D-07 DE= 2.73D-12 OVMax= 1.16D-06 SCF Done: E(UB+HF-LYP) = -1486.52877477 A.U. after 18 cycles Convg = 0.7414D-08 -V/T = 2.4791 S**2 = 0.7551 KE= 1.005014388264D+03 PE=-7.028518927073D+03 EE= 2.837450645136D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, after 0.7500 Leave Link 502 at Sun Apr 13 00:21:02 2008, MaxMem= 1258291200 cpu: 189.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 172 NBasis= 172 NAE= 74 NBE= 73 NFC= 0 NFV= 0 NROrb= 172 NOA= 74 NOB= 73 NVA= 98 NVB= 99 **** Warning!!: The smallest alpha delta epsilon is 0.56778274D-01 Leave Link 801 at Sun Apr 13 00:21:02 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2200 LenP2D= 9508. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 1101 at Sun Apr 13 00:21:11 2008, MaxMem= 1258291200 cpu: 18.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 9. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Apr 13 00:21:12 2008, MaxMem= 1258291200 cpu: 0.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 9. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1258291126. G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sun Apr 13 00:22:24 2008, MaxMem= 1258291200 cpu: 285.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1258291126 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 303287223. 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. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 3 vectors were produced by pass 17. 2 vectors were produced by pass 18. Inv2: IOpt= 1 Iter= 1 AM= 1.19D-15 Conv= 1.00D-12. Inverted reduced A of dimension 56 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.254605D+03 2 -0.175753D+02 0.240515D+03 3 0.273078D+02 0.213923D+02 0.256531D+03 Isotropic polarizability for W= 0.000000 250.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Apr 13 00:23:52 2008, MaxMem= 1258291200 cpu: 305.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19355 -10.28039 -4.32365 -4.32347 -4.31553 Alpha occ. eigenvalues -- -4.30684 -4.29763 -4.29737 -4.28439 -2.83391 Alpha occ. eigenvalues -- -2.83346 -2.82918 -2.82883 -2.82881 -2.82812 Alpha occ. eigenvalues -- -2.82332 -2.82298 -2.82192 -2.81531 -2.81445 Alpha occ. eigenvalues -- -2.81303 -2.80691 -2.80664 -2.80454 -2.80419 Alpha occ. eigenvalues -- -2.80306 -2.80275 -2.79394 -2.79118 -2.79038 Alpha occ. eigenvalues -- -1.09429 -0.55299 -0.44044 -0.43674 -0.41206 Alpha occ. eigenvalues -- -0.36483 -0.33864 -0.33753 -0.32709 -0.32053 Alpha occ. eigenvalues -- -0.31901 -0.31868 -0.31349 -0.31260 -0.30978 Alpha occ. eigenvalues -- -0.30279 -0.30211 -0.29896 -0.29836 -0.29650 Alpha occ. eigenvalues -- -0.29506 -0.28695 -0.28442 -0.28174 -0.28084 Alpha occ. eigenvalues -- -0.27827 -0.27537 -0.27495 -0.27420 -0.27405 Alpha occ. eigenvalues -- -0.27334 -0.27010 -0.26938 -0.26443 -0.26390 Alpha occ. eigenvalues -- -0.26236 -0.26188 -0.26158 -0.26013 -0.25724 Alpha occ. eigenvalues -- -0.25080 -0.21777 -0.20421 -0.15072 Alpha virt. eigenvalues -- -0.09394 -0.08907 -0.08307 -0.05919 -0.05840 Alpha virt. eigenvalues -- -0.02869 -0.01582 -0.01200 -0.01178 0.00983 Alpha virt. eigenvalues -- 0.01512 0.02277 0.02764 0.03068 0.03523 Alpha virt. eigenvalues -- 0.03880 0.04156 0.04508 0.04923 0.05464 Alpha virt. eigenvalues -- 0.05721 0.06092 0.06884 0.07356 0.07501 Alpha virt. eigenvalues -- 0.07758 0.08222 0.08703 0.09164 0.10260 Alpha virt. eigenvalues -- 0.10641 0.10907 0.11133 0.12854 0.13994 Alpha virt. eigenvalues -- 0.15145 0.19106 0.21786 0.22391 0.22607 Alpha virt. eigenvalues -- 0.23153 0.23977 0.26219 0.26620 0.27660 Alpha virt. eigenvalues -- 0.29563 0.29917 0.30849 0.41790 0.42025 Alpha virt. eigenvalues -- 0.53226 0.62793 0.64113 0.65392 0.66249 Alpha virt. eigenvalues -- 0.66392 0.69957 0.71029 0.71372 0.75089 Alpha virt. eigenvalues -- 0.76028 0.78462 0.80771 0.81597 0.83427 Alpha virt. eigenvalues -- 0.85682 0.86296 0.87125 0.87713 0.87946 Alpha virt. eigenvalues -- 0.89911 0.94998 0.96971 0.98982 0.99536 Alpha virt. eigenvalues -- 1.04225 1.05183 1.07103 1.10576 1.17775 Alpha virt. eigenvalues -- 1.17879 1.18780 1.21678 1.25695 1.26182 Alpha virt. eigenvalues -- 1.28222 1.29247 1.29859 1.32026 1.32694 Alpha virt. eigenvalues -- 1.60952 1.75958 1.94087 1.97231 2.13937 Alpha virt. eigenvalues -- 2.74154 3.33392 6.48953 Beta occ. eigenvalues -- -19.18536 -10.27615 -4.32340 -4.32299 -4.31533 Beta occ. eigenvalues -- -4.30639 -4.29757 -4.29727 -4.28404 -2.83325 Beta occ. eigenvalues -- -2.83254 -2.82965 -2.82908 -2.82843 -2.82783 Beta occ. eigenvalues -- -2.82305 -2.82290 -2.82161 -2.81524 -2.81380 Beta occ. eigenvalues -- -2.81231 -2.80693 -2.80666 -2.80460 -2.80424 Beta occ. eigenvalues -- -2.80295 -2.80260 -2.79388 -2.79068 -2.78982 Beta occ. eigenvalues -- -1.07842 -0.53487 -0.43176 -0.40436 -0.39683 Beta occ. eigenvalues -- -0.36400 -0.33802 -0.33647 -0.32636 -0.31928 Beta occ. eigenvalues -- -0.31866 -0.31693 -0.31294 -0.31179 -0.30760 Beta occ. eigenvalues -- -0.30203 -0.30156 -0.29817 -0.29795 -0.29453 Beta occ. eigenvalues -- -0.29393 -0.28666 -0.28322 -0.28034 -0.28013 Beta occ. eigenvalues -- -0.27776 -0.27493 -0.27452 -0.27368 -0.27305 Beta occ. eigenvalues -- -0.27281 -0.26969 -0.26882 -0.26351 -0.26348 Beta occ. eigenvalues -- -0.26220 -0.26114 -0.26063 -0.25903 -0.25688 Beta occ. eigenvalues -- -0.24923 -0.21338 -0.20296 Beta virt. eigenvalues -- -0.09251 -0.08756 -0.08555 -0.08197 -0.05446 Beta virt. eigenvalues -- -0.04990 -0.01927 -0.01529 -0.00778 -0.00476 Beta virt. eigenvalues -- 0.01227 0.01683 0.02365 0.02790 0.03167 Beta virt. eigenvalues -- 0.03552 0.03910 0.04290 0.04652 0.05176 Beta virt. eigenvalues -- 0.05542 0.05869 0.06110 0.06997 0.07507 Beta virt. eigenvalues -- 0.07516 0.07874 0.08239 0.08836 0.09276 Beta virt. eigenvalues -- 0.10368 0.10660 0.10939 0.11217 0.13042 Beta virt. eigenvalues -- 0.14697 0.15409 0.19530 0.22026 0.22489 Beta virt. eigenvalues -- 0.22745 0.23329 0.24334 0.26388 0.26774 Beta virt. eigenvalues -- 0.27846 0.29776 0.30187 0.31049 0.42252 Beta virt. eigenvalues -- 0.43195 0.53892 0.62869 0.64289 0.66142 Beta virt. eigenvalues -- 0.66487 0.66680 0.70077 0.71302 0.72184 Beta virt. eigenvalues -- 0.75390 0.76268 0.78864 0.80984 0.81764 Beta virt. eigenvalues -- 0.83736 0.85944 0.86414 0.87363 0.88121 Beta virt. eigenvalues -- 0.88303 0.90097 0.95301 0.97152 0.99133 Beta virt. eigenvalues -- 0.99653 1.04388 1.05345 1.07324 1.10766 Beta virt. eigenvalues -- 1.17950 1.18106 1.19107 1.21902 1.25939 Beta virt. eigenvalues -- 1.26339 1.28427 1.29435 1.29976 1.32268 Beta virt. eigenvalues -- 1.32875 1.61069 1.76807 1.94139 1.97448 Beta virt. eigenvalues -- 2.14021 2.74266 3.33831 6.49078 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cu 18.992807 -0.097444 0.061590 0.014820 0.066389 0.047991 2 Cu -0.097444 19.138051 -0.092756 0.001661 -0.136671 -0.007113 3 Cu 0.061590 -0.092756 19.025758 0.050933 0.066740 0.000390 4 Cu 0.014820 0.001661 0.050933 18.984416 -0.005352 -0.078453 5 Cu 0.066389 -0.136671 0.066740 -0.005352 18.888634 -0.007422 6 Cu 0.047991 -0.007113 0.000390 -0.078453 -0.007422 19.029366 7 Cu 0.004110 -0.062598 0.007014 -0.120243 0.103778 -0.118617 8 C 0.000211 -0.021041 0.000264 0.140194 0.015630 0.139762 9 O 0.002937 -0.002163 0.002975 0.002259 -0.014483 0.002800 7 8 9 1 Cu 0.004110 0.000211 0.002937 2 Cu -0.062598 -0.021041 -0.002163 3 Cu 0.007014 0.000264 0.002975 4 Cu -0.120243 0.140194 0.002259 5 Cu 0.103778 0.015630 -0.014483 6 Cu -0.118617 0.139762 0.002800 7 Cu 19.035503 0.027126 -0.010137 8 C 0.027126 5.310849 0.451175 9 O -0.010137 0.451175 7.722103 Mulliken atomic charges: 1 1 Cu -0.093411 2 Cu 0.280074 3 Cu -0.122909 4 Cu 0.009765 5 Cu 0.022757 6 Cu -0.008705 7 Cu 0.134064 8 C -0.064170 9 O -0.157465 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.093411 2 Cu 0.280074 3 Cu -0.122909 4 Cu 0.009765 5 Cu 0.022757 6 Cu -0.008705 7 Cu 0.134064 8 C -0.064170 9 O -0.157465 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Cu 0.072297 0.021183 0.006787 -0.041069 -0.000862 -0.004609 2 Cu 0.021183 0.032464 0.027763 -0.028257 -0.004276 -0.032968 3 Cu 0.006787 0.027763 0.101095 -0.004884 -0.001041 -0.050263 4 Cu -0.041069 -0.028257 -0.004884 0.172539 0.005658 -0.009183 5 Cu -0.000862 -0.004276 -0.001041 0.005658 -0.002869 0.005802 6 Cu -0.004609 -0.032968 -0.050263 -0.009183 0.005802 0.188263 7 Cu 0.010642 0.012519 0.011893 -0.018328 -0.000712 -0.016788 8 C -0.002981 -0.000572 -0.003079 0.063657 0.003036 0.063365 9 O 0.000781 0.001303 0.000770 -0.018962 -0.000185 -0.020721 7 8 9 1 Cu 0.010642 -0.002981 0.000781 2 Cu 0.012519 -0.000572 0.001303 3 Cu 0.011893 -0.003079 0.000770 4 Cu -0.018328 0.063657 -0.018962 5 Cu -0.000712 0.003036 -0.000185 6 Cu -0.016788 0.063365 -0.020721 7 Cu 0.007115 -0.005827 0.001526 8 C -0.005827 0.345908 -0.145600 9 O 0.001526 -0.145600 0.432159 Mulliken atomic spin densities: 1 1 Cu 0.062168 2 Cu 0.029158 3 Cu 0.089039 4 Cu 0.121171 5 Cu 0.004551 6 Cu 0.122897 7 Cu 0.002039 8 C 0.317906 9 O 0.251071 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Cu -0.016424 2 Cu 0.135642 3 Cu -0.077147 4 Cu 0.073029 5 Cu 0.003281 6 Cu 0.067803 7 Cu 0.028655 8 C 0.749842 9 O -0.964681 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.016424 2 Cu 0.135642 3 Cu -0.077147 4 Cu 0.073029 5 Cu 0.003281 6 Cu 0.067803 7 Cu 0.028655 8 C 0.749842 9 O -0.964681 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3137.7866 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3411 Y= 3.6682 Z= -1.5150 Tot= 4.1892 Quadrupole moment (field-independent basis, Debye-Ang): XX= -96.9058 YY= -115.2374 ZZ= -101.8788 XY= -1.9847 XZ= 0.2790 YZ= 9.1090 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7682 YY= -10.5634 ZZ= 2.7952 XY= -1.9847 XZ= 0.2790 YZ= 9.1090 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -105.3468 YYY= 318.7962 ZZZ= -44.0840 XYY= -28.5847 XXY= 71.4745 XXZ= -17.8841 XZZ= -39.0078 YZZ= 98.8526 YYZ= -45.1209 XYZ= 6.0290 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1064.2901 YYYY= -2017.4467 ZZZZ= -1056.9749 XXXY= 118.5784 XXXZ= -106.5687 YYYX= 151.0430 YYYZ= 183.5632 ZZZX= -68.6228 ZZZY= 59.9725 XXYY= -439.6121 XXZZ= -336.8900 YYZZ= -507.0333 XXYZ= 24.1116 YYXZ= -35.9710 ZZXY= 58.0778 N-N= 1.699525118900D+03 E-N=-7.028518926710D+03 KE= 1.005014388264D+03 Exact polarizability: 254.605 -17.575 240.515 27.308 21.392 256.531 Approx polarizability: 538.343 -36.895 530.289 63.861 37.876 551.458 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00000 0.00230 0.00082 0.00077 2 Cu(63) 0.00000 0.00003 0.00001 0.00001 3 Cu(63) 0.00000 0.00312 0.00111 0.00104 4 Cu(63) 0.00002 0.02284 0.00815 0.00762 5 Cu(63) 0.00000 -0.00059 -0.00021 -0.00020 6 Cu(63) 0.00002 0.02315 0.00826 0.00772 7 Cu(63) 0.00000 -0.00010 -0.00003 -0.00003 8 C(13) 0.02013 22.62796 8.07422 7.54788 9 O(17) 0.07233 -43.84857 -15.64626 -14.62631 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004558 -0.013328 0.008770 2 Atom 0.004360 0.002161 -0.006521 3 Atom 0.019143 -0.018385 -0.000758 4 Atom -0.051499 0.099957 -0.048457 5 Atom -0.004576 -0.015644 0.020220 6 Atom -0.064282 0.020471 0.043812 7 Atom -0.030200 0.026350 0.003850 8 Atom -0.030400 -0.122917 0.153317 9 Atom -0.050383 -0.450545 0.500928 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.005554 -0.007865 0.006608 2 Atom -0.018888 0.014058 0.011890 3 Atom 0.009234 -0.005127 0.003948 4 Atom 0.106668 -0.036772 -0.077436 5 Atom 0.032558 0.002905 -0.010493 6 Atom 0.040535 -0.029958 -0.115260 7 Atom 0.012082 0.026453 -0.009550 8 Atom 0.112413 0.256982 0.142694 9 Atom 0.311948 0.783795 0.472676 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0178 -2.519 -0.899 -0.840 -0.3329 0.8873 -0.3193 1 Cu(63) Bbb 0.0028 0.402 0.143 0.134 0.7474 0.4547 0.4844 Bcc 0.0150 2.117 0.755 0.706 -0.5750 0.0774 0.8145 Baa -0.0300 -4.244 -1.515 -1.416 -0.5580 -0.5559 0.6162 2 Cu(63) Bbb 0.0076 1.074 0.383 0.358 0.3414 0.5230 0.7810 Bcc 0.0224 3.170 1.131 1.058 0.7564 -0.6462 0.1021 Baa -0.0218 -3.080 -1.099 -1.027 -0.2421 0.9411 -0.2361 3 Cu(63) Bbb -0.0003 -0.042 -0.015 -0.014 0.1230 0.2712 0.9546 Bcc 0.0220 3.122 1.114 1.041 0.9624 0.2021 -0.1814 Baa -0.1069 -15.129 -5.398 -5.046 0.8701 -0.4839 -0.0937 4 Cu(63) Bbb -0.0795 -11.250 -4.014 -3.753 0.2443 0.2582 0.9347 Bcc 0.1863 26.379 9.413 8.799 0.4281 0.8362 -0.3429 Baa -0.0447 -6.322 -2.256 -2.109 -0.6299 0.7618 0.1514 5 Cu(63) Bbb 0.0178 2.519 0.899 0.840 0.5812 0.3330 0.7425 Bcc 0.0269 3.803 1.357 1.269 -0.5152 -0.5557 0.6525 Baa -0.0901 -12.758 -4.552 -4.255 -0.5363 0.6953 0.4785 6 Cu(63) Bbb -0.0688 -9.746 -3.478 -3.251 0.8158 0.2817 0.5051 Bcc 0.1589 22.504 8.030 7.506 -0.2165 -0.6612 0.7183 Baa -0.0477 -6.760 -2.412 -2.255 0.8561 -0.2010 -0.4761 7 Cu(63) Bbb 0.0177 2.511 0.896 0.838 0.5121 0.2061 0.8338 Bcc 0.0300 4.249 1.516 1.417 0.0694 0.9577 -0.2794 Baa -0.2144 -28.775 -10.268 -9.598 0.8334 -0.2928 -0.4688 8 C(13) Bbb -0.1832 -24.578 -8.770 -8.198 0.0708 0.8977 -0.4348 Bcc 0.3976 53.354 19.038 17.797 0.5481 0.3292 0.7689 Baa -0.6471 46.820 16.707 15.618 0.1528 0.8727 -0.4637 9 O(17) Bbb -0.5980 43.274 15.441 14.435 0.8239 -0.3716 -0.4278 Bcc 1.2451 -90.094 -32.148 -30.052 0.5457 0.3167 0.7759 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Apr 13 00:23:53 2008, MaxMem= 1258291200 cpu: 2.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole = 5.27619425D-01 1.44318396D+00-5.96043199D-01 Polarizability= 2.54605441D+02-1.75753319D+01 2.40515385D+02 2.73078486D+01 2.13923479D+01 2.56530723D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000162982 -0.000081183 -0.000032620 2 29 0.000355041 0.000012213 -0.000169708 3 29 -0.000063026 0.000052696 0.000069066 4 29 -0.000082236 -0.000143631 -0.000197906 5 29 0.000050342 0.000006352 -0.000160368 6 29 0.000228026 0.000042875 0.000064481 7 29 0.000084150 0.000115923 0.000073904 8 6 -0.000010434 0.000338016 0.000464327 9 8 -0.000398882 -0.000343262 -0.000111175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464327 RMS 0.000192337 Leave Link 716 at Sun Apr 13 00:23:53 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Leave Link 106 at Sun Apr 13 00:23:54 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1699.7343461298 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= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Apr 13 00:23:54 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= 2211 NPrTT= 12428 LenC2= 2200 LenP2D= 9508. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 555 NPtTot= 95048 NUsed= 98970 NTot= 99002 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:23:56 2008, MaxMem= 1258291200 cpu: 7.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1699.3314575175 hartrees. Leave Link 303 at Sun Apr 13 00:23:57 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. of initial guess= 0.7551 Leave Link 401 at Sun Apr 13 00:23:57 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 98969 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306792928. IEnd= 239134 IEndB= 239134 NGot=1258291200 MDV= 955639203 LenX= 955639203 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= -1486.52544489579 DIIS: error= 9.06D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.52544489579 IErMin= 1 ErrMin= 9.06D-04 ErrMax= 9.06D-04 EMaxC= 1.00D-01 BMatC= 3.55D-04 BMatP= 3.55D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.06D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.049 Goal= None Shift= 0.000 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=4.61D-04 MaxDP=8.89D-03 OVMax= 4.48D-02 Cycle 2 Pass 1 IDiag 1: E= -1486.52480524428 Delta-E= 0.000639651507 Rises=F Damp=F DIIS: error= 1.74D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1486.52544489579 IErMin= 1 ErrMin= 9.06D-04 ErrMax= 1.74D-03 EMaxC= 1.00D-01 BMatC= 2.09D-03 BMatP= 3.55D-04 IDIUse=3 WtCom= 1.93D-01 WtEn= 8.07D-01 Coeff-Com: 0.739D+00 0.261D+00 Coeff-En: 0.699D+00 0.301D+00 Coeff: 0.707D+00 0.293D+00 Gap= 0.053 Goal= None Shift= 0.000 Gap= 0.109 Goal= None Shift= 0.000 RMSDP=2.86D-04 MaxDP=5.47D-03 DE= 6.40D-04 OVMax= 2.20D-02 Cycle 3 Pass 1 IDiag 1: E= -1486.52583827696 Delta-E= -0.001033032678 Rises=F Damp=F DIIS: error= 2.84D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1486.52583827696 IErMin= 3 ErrMin= 2.84D-04 ErrMax= 2.84D-04 EMaxC= 1.00D-01 BMatC= 1.80D-04 BMatP= 3.55D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.84D-03 Coeff-Com: 0.407D+00 0.167D+00 0.426D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.406D+00 0.167D+00 0.427D+00 Gap= 0.054 Goal= None Shift= 0.000 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=6.04D-05 MaxDP=1.13D-03 DE=-1.03D-03 OVMax= 1.94D-03 Cycle 4 Pass 1 IDiag 1: E= -1486.52587241752 Delta-E= -0.000034140553 Rises=F Damp=F DIIS: error= 1.16D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.52587241752 IErMin= 4 ErrMin= 1.16D-04 ErrMax= 1.16D-04 EMaxC= 1.00D-01 BMatC= 3.23D-05 BMatP= 1.80D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 Coeff-Com: 0.142D+00 0.349D-01 0.268D+00 0.555D+00 Coeff-En: 0.000D+00 0.000D+00 0.521D-01 0.948D+00 Coeff: 0.142D+00 0.348D-01 0.268D+00 0.555D+00 Gap= 0.054 Goal= None Shift= 0.000 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=2.87D-05 MaxDP=6.62D-04 DE=-3.41D-05 OVMax= 1.17D-03 Cycle 5 Pass 1 IDiag 1: E= -1486.52587729944 Delta-E= -0.000004881924 Rises=F Damp=F DIIS: error= 8.79D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.52587729944 IErMin= 5 ErrMin= 8.79D-05 ErrMax= 8.79D-05 EMaxC= 1.00D-01 BMatC= 9.35D-06 BMatP= 3.23D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.379D-01-0.827D-02 0.998D-01 0.417D+00 0.453D+00 Coeff: 0.379D-01-0.827D-02 0.998D-01 0.417D+00 0.453D+00 Gap= 0.054 Goal= None Shift= 0.000 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=3.84D-04 DE=-4.88D-06 OVMax= 6.84D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.52587914641 Delta-E= -0.000001846967 Rises=F Damp=F DIIS: error= 4.05D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.52587914641 IErMin= 6 ErrMin= 4.05D-05 ErrMax= 4.05D-05 EMaxC= 1.00D-01 BMatC= 1.74D-06 BMatP= 9.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.517D-02-0.129D-01 0.243D-01 0.217D+00 0.361D+00 0.406D+00 Coeff: 0.517D-02-0.129D-01 0.243D-01 0.217D+00 0.361D+00 0.406D+00 Gap= 0.054 Goal= None Shift= 0.000 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=5.62D-06 MaxDP=1.72D-04 DE=-1.85D-06 OVMax= 3.78D-04 Cycle 7 Pass 1 IDiag 1: E= -1486.52587957925 Delta-E= -0.000000432842 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.52587957925 IErMin= 7 ErrMin= 1.40D-05 ErrMax= 1.40D-05 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 1.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.457D-02-0.565D-02-0.111D-01 0.212D-01 0.119D+00 0.196D+00 Coeff-Com: 0.685D+00 Coeff: -0.457D-02-0.565D-02-0.111D-01 0.212D-01 0.119D+00 0.196D+00 Coeff: 0.685D+00 Gap= 0.054 Goal= None Shift= 0.000 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=3.73D-06 MaxDP=1.29D-04 DE=-4.33D-07 OVMax= 4.93D-04 Cycle 8 Pass 1 IDiag 1: E= -1486.52587965192 Delta-E= -0.000000072676 Rises=F Damp=F DIIS: error= 5.11D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.52587965192 IErMin= 8 ErrMin= 5.11D-06 ErrMax= 5.11D-06 EMaxC= 1.00D-01 BMatC= 4.35D-08 BMatP= 1.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.331D-02-0.234D-02-0.867D-02-0.111D-01 0.272D-01 0.632D-01 Coeff-Com: 0.440D+00 0.495D+00 Coeff: -0.331D-02-0.234D-02-0.867D-02-0.111D-01 0.272D-01 0.632D-01 Coeff: 0.440D+00 0.495D+00 Gap= 0.054 Goal= None Shift= 0.000 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=4.01D-05 DE=-7.27D-08 OVMax= 2.41D-04 Cycle 9 Pass 1 IDiag 1: E= -1486.52587967296 Delta-E= -0.000000021039 Rises=F Damp=F DIIS: error= 3.83D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.52587967296 IErMin= 9 ErrMin= 3.83D-06 ErrMax= 3.83D-06 EMaxC= 1.00D-01 BMatC= 1.98D-08 BMatP= 4.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-02 0.123D-03-0.270D-02-0.205D-01-0.352D-01-0.330D-01 Coeff-Com: 0.109D+00 0.418D+00 0.565D+00 Coeff: -0.107D-02 0.123D-03-0.270D-02-0.205D-01-0.352D-01-0.330D-01 Coeff: 0.109D+00 0.418D+00 0.565D+00 Gap= 0.054 Goal= None Shift= 0.000 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.58D-06 MaxDP=4.32D-05 DE=-2.10D-08 OVMax= 2.57D-04 Cycle 10 Pass 1 IDiag 1: E= -1486.52587968585 Delta-E= -0.000000012889 Rises=F Damp=F DIIS: error= 1.54D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.52587968585 IErMin=10 ErrMin= 1.54D-06 ErrMax= 1.54D-06 EMaxC= 1.00D-01 BMatC= 4.86D-09 BMatP= 1.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.708D-03 0.969D-03 0.259D-02-0.936D-02-0.428D-01-0.544D-01 Coeff-Com: -0.115D+00 0.106D+00 0.410D+00 0.701D+00 Coeff: 0.708D-03 0.969D-03 0.259D-02-0.936D-02-0.428D-01-0.544D-01 Coeff: -0.115D+00 0.106D+00 0.410D+00 0.701D+00 Gap= 0.054 Goal= None Shift= 0.000 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.32D-06 MaxDP=4.02D-05 DE=-1.29D-08 OVMax= 2.29D-04 Cycle 11 Pass 1 IDiag 1: E= -1486.52587969193 Delta-E= -0.000000006082 Rises=F Damp=F DIIS: error= 8.27D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.52587969193 IErMin=11 ErrMin= 8.27D-07 ErrMax= 8.27D-07 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 4.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.623D-03 0.501D-03 0.211D-02-0.447D-03-0.179D-01-0.242D-01 Coeff-Com: -0.962D-01-0.246D-01 0.142D+00 0.463D+00 0.556D+00 Coeff: 0.623D-03 0.501D-03 0.211D-02-0.447D-03-0.179D-01-0.242D-01 Coeff: -0.962D-01-0.246D-01 0.142D+00 0.463D+00 0.556D+00 Gap= 0.054 Goal= None Shift= 0.000 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=5.61D-07 MaxDP=1.52D-05 DE=-6.08D-09 OVMax= 9.49D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.52587969312 Delta-E= -0.000000001181 Rises=F Damp=F DIIS: error= 5.51D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.52587969312 IErMin=12 ErrMin= 5.51D-07 ErrMax= 5.51D-07 EMaxC= 1.00D-01 BMatC= 8.30D-10 BMatP= 1.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-03 0.394D-04 0.398D-03 0.394D-02 0.587D-02 0.629D-02 Coeff-Com: -0.253D-01-0.606D-01-0.804D-01 0.873D-02 0.544D+00 0.597D+00 Coeff: 0.238D-03 0.394D-04 0.398D-03 0.394D-02 0.587D-02 0.629D-02 Coeff: -0.253D-01-0.606D-01-0.804D-01 0.873D-02 0.544D+00 0.597D+00 Gap= 0.054 Goal= None Shift= 0.000 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=4.78D-07 MaxDP=1.29D-05 DE=-1.18D-09 OVMax= 8.39D-05 Cycle 13 Pass 1 IDiag 1: E= -1486.52587969385 Delta-E= -0.000000000734 Rises=F Damp=F DIIS: error= 2.52D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.52587969385 IErMin=13 ErrMin= 2.52D-07 ErrMax= 2.52D-07 EMaxC= 1.00D-01 BMatC= 9.73D-11 BMatP= 8.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.410D-04-0.970D-04-0.385D-03 0.244D-02 0.822D-02 0.105D-01 Coeff-Com: 0.408D-02-0.316D-01-0.755D-01-0.959D-01 0.195D+00 0.306D+00 Coeff-Com: 0.677D+00 Coeff: -0.410D-04-0.970D-04-0.385D-03 0.244D-02 0.822D-02 0.105D-01 Coeff: 0.408D-02-0.316D-01-0.755D-01-0.959D-01 0.195D+00 0.306D+00 Coeff: 0.677D+00 Gap= 0.054 Goal= None Shift= 0.000 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=2.20D-07 MaxDP=7.12D-06 DE=-7.34D-10 OVMax= 3.74D-05 Cycle 14 Pass 1 IDiag 1: E= -1486.52587969402 Delta-E= -0.000000000172 Rises=F Damp=F DIIS: error= 2.75D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.52587969402 IErMin=13 ErrMin= 2.52D-07 ErrMax= 2.75D-07 EMaxC= 1.00D-01 BMatC= 8.89D-11 BMatP= 9.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-03-0.940D-04-0.628D-03 0.243D-03 0.505D-02 0.707D-02 Coeff-Com: 0.137D-01 0.912D-03-0.291D-01-0.110D+00-0.776D-01 0.108D-02 Coeff-Com: 0.636D+00 0.554D+00 Coeff: -0.157D-03-0.940D-04-0.628D-03 0.243D-03 0.505D-02 0.707D-02 Coeff: 0.137D-01 0.912D-03-0.291D-01-0.110D+00-0.776D-01 0.108D-02 Coeff: 0.636D+00 0.554D+00 Gap= 0.054 Goal= None Shift= 0.000 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.81D-07 MaxDP=6.31D-06 DE=-1.72D-10 OVMax= 3.18D-05 Cycle 15 Pass 1 IDiag 1: E= -1486.52587969410 Delta-E= -0.000000000075 Rises=F Damp=F DIIS: error= 6.05D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1486.52587969410 IErMin=15 ErrMin= 6.05D-08 ErrMax= 6.05D-08 EMaxC= 1.00D-01 BMatC= 4.74D-12 BMatP= 8.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.412D-04-0.137D-04-0.139D-03-0.420D-03 0.186D-03 0.571D-03 Coeff-Com: 0.380D-02 0.594D-02 0.878D-02-0.155D-01-0.723D-01-0.651D-01 Coeff-Com: 0.859D-01 0.191D+00 0.857D+00 Coeff: -0.412D-04-0.137D-04-0.139D-03-0.420D-03 0.186D-03 0.571D-03 Coeff: 0.380D-02 0.594D-02 0.878D-02-0.155D-01-0.723D-01-0.651D-01 Coeff: 0.859D-01 0.191D+00 0.857D+00 Gap= 0.054 Goal= None Shift= 0.000 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=6.32D-08 MaxDP=2.25D-06 DE=-7.46D-11 OVMax= 1.05D-05 Cycle 16 Pass 1 IDiag 1: E= -1486.52587969410 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 7.16D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1486.52587969410 IErMin=15 ErrMin= 6.05D-08 ErrMax= 7.16D-08 EMaxC= 1.00D-01 BMatC= 3.66D-12 BMatP= 4.74D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-05 0.214D-05 0.157D-04-0.238D-03-0.609D-03-0.712D-03 Coeff-Com: -0.128D-03 0.344D-02 0.886D-02 0.763D-02-0.282D-01-0.305D-01 Coeff-Com: -0.681D-01 0.148D-01 0.607D+00 0.487D+00 Coeff: -0.149D-05 0.214D-05 0.157D-04-0.238D-03-0.609D-03-0.712D-03 Coeff: -0.128D-03 0.344D-02 0.886D-02 0.763D-02-0.282D-01-0.305D-01 Coeff: -0.681D-01 0.148D-01 0.607D+00 0.487D+00 Gap= 0.054 Goal= None Shift= 0.000 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=2.22D-08 MaxDP=6.73D-07 DE=-7.73D-12 OVMax= 3.11D-06 Cycle 17 Pass 1 IDiag 1: E= -1486.52587969410 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.20D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -1486.52587969410 IErMin=17 ErrMin= 3.20D-08 ErrMax= 3.20D-08 EMaxC= 1.00D-01 BMatC= 1.16D-12 BMatP= 3.66D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-04 0.777D-05 0.654D-04-0.760D-04-0.631D-03-0.804D-03 Coeff-Com: -0.131D-02 0.725D-03 0.393D-02 0.134D-01-0.118D-02-0.776D-02 Coeff-Com: -0.858D-01-0.487D-01 0.187D+00 0.391D+00 0.550D+00 Coeff: 0.154D-04 0.777D-05 0.654D-04-0.760D-04-0.631D-03-0.804D-03 Coeff: -0.131D-02 0.725D-03 0.393D-02 0.134D-01-0.118D-02-0.776D-02 Coeff: -0.858D-01-0.487D-01 0.187D+00 0.391D+00 0.550D+00 Gap= 0.054 Goal= None Shift= 0.000 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=1.53D-08 MaxDP=5.28D-07 DE= 0.00D+00 OVMax= 2.36D-06 Cycle 18 Pass 1 IDiag 1: E= -1486.52587969410 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.23D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=16 EnMin= -1486.52587969410 IErMin=18 ErrMin= 1.23D-08 ErrMax= 1.23D-08 EMaxC= 1.00D-01 BMatC= 1.64D-13 BMatP= 1.16D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.876D-05 0.295D-05 0.332D-04 0.386D-04-0.190D-03-0.260D-03 Coeff-Com: -0.718D-03-0.493D-03-0.540D-03 0.468D-02 0.104D-01 0.418D-02 Coeff-Com: -0.256D-01-0.329D-01-0.993D-01 0.803D-01 0.279D+00 0.782D+00 Coeff: 0.876D-05 0.295D-05 0.332D-04 0.386D-04-0.190D-03-0.260D-03 Coeff: -0.718D-03-0.493D-03-0.540D-03 0.468D-02 0.104D-01 0.418D-02 Coeff: -0.256D-01-0.329D-01-0.993D-01 0.803D-01 0.279D+00 0.782D+00 Gap= 0.054 Goal= None Shift= 0.000 Gap= 0.110 Goal= None Shift= 0.000 RMSDP=8.79D-09 MaxDP=3.36D-07 DE= 0.00D+00 OVMax= 1.32D-06 SCF Done: E(UB+HF-LYP) = -1486.52587969 A.U. after 18 cycles Convg = 0.8786D-08 -V/T = 2.4791 S**2 = 0.7552 KE= 1.004995413776D+03 PE=-7.028218831882D+03 EE= 2.837366080895D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7552, after 0.7500 Leave Link 502 at Sun Apr 13 00:24:56 2008, MaxMem= 1258291200 cpu: 190.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 172 NBasis= 172 NAE= 74 NBE= 73 NFC= 0 NFV= 0 NROrb= 172 NOA= 74 NOB= 73 NVA= 98 NVB= 99 **** Warning!!: The smallest alpha delta epsilon is 0.53701297D-01 Leave Link 801 at Sun Apr 13 00:24:56 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2200 LenP2D= 9508. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 1101 at Sun Apr 13 00:25:01 2008, MaxMem= 1258291200 cpu: 18.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 9. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Apr 13 00:25:02 2008, MaxMem= 1258291200 cpu: 0.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 9. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1258291126. G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sun Apr 13 00:26:14 2008, MaxMem= 1258291200 cpu: 288.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1258291126 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 303287223. 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. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 3 vectors were produced by pass 17. 3 vectors were produced by pass 18. Inv2: IOpt= 1 Iter= 1 AM= 9.29D-16 Conv= 1.00D-12. Inverted reduced A of dimension 57 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.255448D+03 2 -0.140179D+02 0.248284D+03 3 0.272870D+02 0.256355D+02 0.258791D+03 Isotropic polarizability for W= 0.000000 254.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Apr 13 00:27:39 2008, MaxMem= 1258291200 cpu: 309.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19142 -10.27805 -4.32293 -4.32228 -4.31574 Alpha occ. eigenvalues -- -4.30622 -4.29737 -4.29677 -4.28412 -2.83316 Alpha occ. eigenvalues -- -2.83232 -2.82836 -2.82806 -2.82768 -2.82706 Alpha occ. eigenvalues -- -2.82346 -2.82323 -2.82206 -2.81469 -2.81387 Alpha occ. eigenvalues -- -2.81245 -2.80664 -2.80605 -2.80419 -2.80360 Alpha occ. eigenvalues -- -2.80276 -2.80219 -2.79369 -2.79090 -2.79006 Alpha occ. eigenvalues -- -1.09128 -0.54979 -0.43737 -0.43324 -0.40853 Alpha occ. eigenvalues -- -0.36435 -0.33814 -0.33709 -0.32651 -0.31981 Alpha occ. eigenvalues -- -0.31856 -0.31826 -0.31273 -0.31200 -0.30890 Alpha occ. eigenvalues -- -0.30243 -0.30156 -0.29827 -0.29790 -0.29555 Alpha occ. eigenvalues -- -0.29459 -0.28640 -0.28376 -0.28121 -0.28032 Alpha occ. eigenvalues -- -0.27783 -0.27490 -0.27455 -0.27377 -0.27354 Alpha occ. eigenvalues -- -0.27281 -0.26964 -0.26890 -0.26397 -0.26358 Alpha occ. eigenvalues -- -0.26197 -0.26152 -0.26125 -0.25977 -0.25686 Alpha occ. eigenvalues -- -0.25031 -0.21719 -0.20388 -0.14822 Alpha virt. eigenvalues -- -0.09452 -0.08896 -0.08243 -0.05865 -0.05835 Alpha virt. eigenvalues -- -0.03042 -0.01417 -0.01098 -0.01011 0.00811 Alpha virt. eigenvalues -- 0.01497 0.01529 0.02987 0.03157 0.03492 Alpha virt. eigenvalues -- 0.03933 0.04210 0.04438 0.04936 0.05641 Alpha virt. eigenvalues -- 0.05836 0.06295 0.06737 0.07273 0.07377 Alpha virt. eigenvalues -- 0.07848 0.08301 0.08817 0.09196 0.10416 Alpha virt. eigenvalues -- 0.10740 0.10958 0.11166 0.12875 0.14179 Alpha virt. eigenvalues -- 0.15142 0.19185 0.21928 0.22412 0.22717 Alpha virt. eigenvalues -- 0.23288 0.24071 0.26210 0.26688 0.27664 Alpha virt. eigenvalues -- 0.29754 0.30101 0.30898 0.42157 0.42382 Alpha virt. eigenvalues -- 0.53619 0.62832 0.64171 0.65676 0.66460 Alpha virt. eigenvalues -- 0.66670 0.70027 0.71224 0.71593 0.75161 Alpha virt. eigenvalues -- 0.76298 0.78551 0.80802 0.81774 0.83492 Alpha virt. eigenvalues -- 0.85874 0.86357 0.87195 0.87920 0.88036 Alpha virt. eigenvalues -- 0.90044 0.95054 0.97031 0.99036 0.99574 Alpha virt. eigenvalues -- 1.04292 1.05218 1.07151 1.10667 1.17805 Alpha virt. eigenvalues -- 1.17948 1.18842 1.21755 1.25761 1.26236 Alpha virt. eigenvalues -- 1.28279 1.29271 1.29890 1.32090 1.32730 Alpha virt. eigenvalues -- 1.60911 1.76340 1.94225 1.97244 2.13794 Alpha virt. eigenvalues -- 2.74098 3.33664 6.49024 Beta occ. eigenvalues -- -19.18322 -10.27399 -4.32253 -4.32199 -4.31551 Beta occ. eigenvalues -- -4.30577 -4.29729 -4.29669 -4.28377 -2.83236 Beta occ. eigenvalues -- -2.83163 -2.82877 -2.82813 -2.82755 -2.82685 Beta occ. eigenvalues -- -2.82330 -2.82301 -2.82171 -2.81462 -2.81321 Beta occ. eigenvalues -- -2.81172 -2.80666 -2.80609 -2.80424 -2.80366 Beta occ. eigenvalues -- -2.80264 -2.80206 -2.79362 -2.79040 -2.78950 Beta occ. eigenvalues -- -1.07546 -0.53202 -0.42878 -0.40089 -0.39383 Beta occ. eigenvalues -- -0.36353 -0.33753 -0.33605 -0.32581 -0.31880 Beta occ. eigenvalues -- -0.31804 -0.31656 -0.31216 -0.31120 -0.30672 Beta occ. eigenvalues -- -0.30152 -0.30116 -0.29756 -0.29736 -0.29404 Beta occ. eigenvalues -- -0.29297 -0.28612 -0.28250 -0.27989 -0.27964 Beta occ. eigenvalues -- -0.27730 -0.27450 -0.27412 -0.27318 -0.27253 Beta occ. eigenvalues -- -0.27228 -0.26924 -0.26832 -0.26323 -0.26298 Beta occ. eigenvalues -- -0.26181 -0.26081 -0.26031 -0.25863 -0.25650 Beta occ. eigenvalues -- -0.24873 -0.21287 -0.20263 Beta virt. eigenvalues -- -0.09280 -0.08602 -0.08576 -0.08162 -0.05453 Beta virt. eigenvalues -- -0.04934 -0.02055 -0.01385 -0.00652 -0.00323 Beta virt. eigenvalues -- 0.01035 0.01638 0.01696 0.03037 0.03184 Beta virt. eigenvalues -- 0.03504 0.04128 0.04285 0.04535 0.05239 Beta virt. eigenvalues -- 0.05734 0.05939 0.06330 0.06814 0.07275 Beta virt. eigenvalues -- 0.07500 0.07983 0.08341 0.08968 0.09337 Beta virt. eigenvalues -- 0.10476 0.10774 0.11010 0.11234 0.13045 Beta virt. eigenvalues -- 0.14880 0.15426 0.19630 0.22172 0.22518 Beta virt. eigenvalues -- 0.22851 0.23451 0.24439 0.26393 0.26849 Beta virt. eigenvalues -- 0.27855 0.29975 0.30375 0.31087 0.42597 Beta virt. eigenvalues -- 0.43518 0.54277 0.62910 0.64340 0.66384 Beta virt. eigenvalues -- 0.66673 0.66968 0.70151 0.71481 0.72406 Beta virt. eigenvalues -- 0.75473 0.76547 0.78972 0.81014 0.81936 Beta virt. eigenvalues -- 0.83804 0.86144 0.86467 0.87438 0.88188 Beta virt. eigenvalues -- 0.88531 0.90229 0.95362 0.97214 0.99190 Beta virt. eigenvalues -- 0.99689 1.04456 1.05382 1.07373 1.10857 Beta virt. eigenvalues -- 1.17953 1.18202 1.19173 1.21981 1.26008 Beta virt. eigenvalues -- 1.26397 1.28490 1.29463 1.30007 1.32335 Beta virt. eigenvalues -- 1.32913 1.61030 1.77189 1.94276 1.97463 Beta virt. eigenvalues -- 2.13878 2.74210 3.34098 6.49148 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cu 19.025041 -0.097549 0.061313 0.010229 0.068110 0.049132 2 Cu -0.097549 19.163670 -0.097808 -0.003198 -0.140573 -0.007636 3 Cu 0.061313 -0.097808 19.007484 0.051322 0.066601 0.008453 4 Cu 0.010229 -0.003198 0.051322 18.998694 -0.004935 -0.076159 5 Cu 0.068110 -0.140573 0.066601 -0.004935 18.902976 -0.007806 6 Cu 0.049132 -0.007636 0.008453 -0.076159 -0.007806 19.004326 7 Cu 0.002573 -0.063572 0.006117 -0.117567 0.103375 -0.117375 8 C 0.001113 -0.019573 0.000876 0.138165 0.017003 0.136456 9 O 0.002765 -0.002310 0.002899 0.003066 -0.014427 0.003125 7 8 9 1 Cu 0.002573 0.001113 0.002765 2 Cu -0.063572 -0.019573 -0.002310 3 Cu 0.006117 0.000876 0.002899 4 Cu -0.117567 0.138165 0.003066 5 Cu 0.103375 0.017003 -0.014427 6 Cu -0.117375 0.136456 0.003125 7 Cu 19.022677 0.025927 -0.009946 8 C 0.025927 5.308373 0.453816 9 O -0.009946 0.453816 7.702760 Mulliken atomic charges: 1 1 Cu -0.122727 2 Cu 0.268549 3 Cu -0.107255 4 Cu 0.000383 5 Cu 0.009677 6 Cu 0.007484 7 Cu 0.147793 8 C -0.062157 9 O -0.141747 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.122727 2 Cu 0.268549 3 Cu -0.107255 4 Cu 0.000383 5 Cu 0.009677 6 Cu 0.007484 7 Cu 0.147793 8 C -0.062157 9 O -0.141747 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Cu 0.082650 0.023176 0.006349 -0.041383 -0.001050 -0.005100 2 Cu 0.023176 0.032091 0.025099 -0.029491 -0.004875 -0.031351 3 Cu 0.006349 0.025099 0.091336 -0.004175 -0.000890 -0.044082 4 Cu -0.041383 -0.029491 -0.004175 0.181893 0.006446 -0.011563 5 Cu -0.001050 -0.004875 -0.000890 0.006446 -0.002044 0.006376 6 Cu -0.005100 -0.031351 -0.044082 -0.011563 0.006376 0.181836 7 Cu 0.010366 0.011938 0.010391 -0.017550 -0.000744 -0.015716 8 C -0.002163 -0.000601 -0.002452 0.062013 0.003064 0.062876 9 O 0.000567 0.001297 0.000632 -0.018931 -0.000199 -0.019768 7 8 9 1 Cu 0.010366 -0.002163 0.000567 2 Cu 0.011938 -0.000601 0.001297 3 Cu 0.010391 -0.002452 0.000632 4 Cu -0.017550 0.062013 -0.018931 5 Cu -0.000744 0.003064 -0.000199 6 Cu -0.015716 0.062876 -0.019768 7 Cu 0.006583 -0.005570 0.001472 8 C -0.005570 0.331798 -0.142634 9 O 0.001472 -0.142634 0.430302 Mulliken atomic spin densities: 1 1 Cu 0.073413 2 Cu 0.027283 3 Cu 0.082209 4 Cu 0.127260 5 Cu 0.006084 6 Cu 0.123510 7 Cu 0.001170 8 C 0.306332 9 O 0.252739 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Cu -0.064599 2 Cu 0.117531 3 Cu -0.049884 4 Cu 0.070323 5 Cu -0.012809 6 Cu 0.081917 7 Cu 0.038114 8 C 0.795763 9 O -0.976356 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.064599 2 Cu 0.117531 3 Cu -0.049884 4 Cu 0.070323 5 Cu -0.012809 6 Cu 0.081917 7 Cu 0.038114 8 C 0.795763 9 O -0.976356 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3137.5809 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1936 Y= 2.5726 Z= -1.7580 Tot= 3.1219 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.7963 YY= -113.9155 ZZ= -102.0336 XY= -1.8581 XZ= 0.4231 YZ= 8.3205 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7855 YY= -9.3337 ZZ= 2.5482 XY= -1.8581 XZ= 0.4231 YZ= 8.3205 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -115.5239 YYY= 306.4255 ZZZ= -46.7721 XYY= -31.4030 XXY= 70.3020 XXZ= -18.9137 XZZ= -43.0023 YZZ= 95.2214 YYZ= -45.1284 XYZ= 4.8608 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1078.8201 YYYY= -1988.1022 ZZZZ= -1059.4811 XXXY= 122.1442 XXXZ= -102.3903 YYYX= 150.3025 YYYZ= 171.2710 ZZZX= -67.9235 ZZZY= 55.3782 XXYY= -441.5260 XXZZ= -339.1442 YYZZ= -504.7615 XXYZ= 22.6276 YYXZ= -36.8707 ZZXY= 57.7759 N-N= 1.699331457517D+03 E-N=-7.028218834149D+03 KE= 1.004995413776D+03 Exact polarizability: 255.448 -14.018 248.284 27.287 25.635 258.791 Approx polarizability: 538.636 -28.369 547.923 63.029 45.573 553.595 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00000 0.00254 0.00090 0.00085 2 Cu(63) 0.00000 0.00002 0.00001 0.00001 3 Cu(63) 0.00000 0.00307 0.00110 0.00103 4 Cu(63) 0.00002 0.02430 0.00867 0.00810 5 Cu(63) 0.00000 -0.00058 -0.00021 -0.00019 6 Cu(63) 0.00002 0.02472 0.00882 0.00825 7 Cu(63) 0.00000 -0.00013 -0.00005 -0.00004 8 C(13) 0.01835 20.62614 7.35992 6.88014 9 O(17) 0.07198 -43.63460 -15.56991 -14.55493 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004503 -0.014686 0.010183 2 Atom 0.002268 0.004937 -0.007205 3 Atom 0.016001 -0.017346 0.001345 4 Atom -0.047784 0.090900 -0.043115 5 Atom -0.003819 -0.016148 0.019968 6 Atom -0.067887 0.020216 0.047671 7 Atom -0.031198 0.026375 0.004823 8 Atom -0.035949 -0.120271 0.156220 9 Atom -0.063829 -0.451848 0.515677 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.005567 -0.008303 0.006109 2 Atom -0.018566 0.015305 0.013157 3 Atom 0.008490 -0.004982 0.003660 4 Atom 0.099609 -0.038145 -0.074485 5 Atom 0.033031 0.002185 -0.009466 6 Atom 0.038971 -0.028319 -0.118726 7 Atom 0.010665 0.027424 -0.009989 8 Atom 0.104786 0.247106 0.134880 9 Atom 0.306418 0.777497 0.475403 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0186 -2.631 -0.939 -0.878 -0.3202 0.9037 -0.2844 1 Cu(63) Bbb 0.0024 0.333 0.119 0.111 0.7667 0.4235 0.4825 Bcc 0.0162 2.298 0.820 0.766 -0.5565 0.0635 0.8284 Baa -0.0317 -4.482 -1.599 -1.495 -0.5710 -0.5186 0.6365 2 Cu(63) Bbb 0.0094 1.331 0.475 0.444 0.4331 0.4684 0.7701 Bcc 0.0222 3.150 1.124 1.051 -0.6975 0.7153 -0.0429 Baa -0.0204 -2.892 -1.032 -0.965 -0.2495 0.9440 -0.2158 3 Cu(63) Bbb 0.0015 0.206 0.074 0.069 0.1720 0.2625 0.9495 Bcc 0.0190 2.686 0.958 0.896 0.9530 0.1998 -0.2278 Baa -0.0998 -14.134 -5.043 -4.714 0.8822 -0.4702 -0.0241 4 Cu(63) Bbb -0.0752 -10.647 -3.799 -3.551 0.1884 0.3056 0.9333 Bcc 0.1750 24.781 8.842 8.266 0.4315 0.8280 -0.3582 Baa -0.0448 -6.336 -2.261 -2.114 -0.6267 0.7678 0.1335 5 Cu(63) Bbb 0.0179 2.530 0.903 0.844 0.5340 0.2983 0.7911 Bcc 0.0269 3.806 1.358 1.270 -0.5676 -0.5670 0.5969 Baa -0.0924 -13.078 -4.667 -4.362 -0.5494 0.6888 0.4729 6 Cu(63) Bbb -0.0707 -10.010 -3.572 -3.339 0.8112 0.3043 0.4993 Bcc 0.1631 23.088 8.238 7.701 -0.2000 -0.6580 0.7260 Baa -0.0487 -6.890 -2.459 -2.298 0.8599 -0.1855 -0.4755 7 Cu(63) Bbb 0.0184 2.601 0.928 0.868 0.5104 0.3173 0.7992 Bcc 0.0303 4.289 1.530 1.431 -0.0026 0.9300 -0.3676 Baa -0.2082 -27.937 -9.968 -9.319 0.8381 -0.2939 -0.4595 8 C(13) Bbb -0.1749 -23.463 -8.372 -7.826 0.0813 0.9003 -0.4275 Bcc 0.3830 51.400 18.341 17.145 0.5394 0.3209 0.7785 Baa -0.6480 46.889 16.731 15.641 0.1517 0.8754 -0.4590 9 O(17) Bbb -0.5961 43.132 15.390 14.387 0.8289 -0.3656 -0.4233 Bcc 1.2441 -90.021 -32.122 -30.028 0.5384 0.3162 0.7811 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Apr 13 00:27:41 2008, MaxMem= 1258291200 cpu: 2.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole = 7.61530174D-02 1.01213859D+00-6.91644564D-01 Polarizability= 2.55447796D+02-1.40179437D+01 2.48283644D+02 2.72869766D+01 2.56354572D+01 2.58791435D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000147526 0.000071422 -0.000053429 2 29 0.000099560 -0.000183053 -0.000063656 3 29 -0.000013244 0.000102098 0.000167102 4 29 0.000330082 -0.000259133 0.000142822 5 29 0.000035061 0.000046508 -0.000069449 6 29 -0.000017736 -0.000407904 -0.000100659 7 29 -0.000231152 0.000165083 -0.000026714 8 6 -0.000439085 -0.003289403 0.001649179 9 8 0.000384040 0.003754384 -0.001645196 ------------------------------------------------------------------- Cartesian Forces: Max 0.003754384 RMS 0.001076018 Leave Link 716 at Sun Apr 13 00:27:41 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Leave Link 106 at Sun Apr 13 00:27:41 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1699.7343461298 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= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Apr 13 00:27:42 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2200 LenP2D= 9508. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 555 NPtTot= 95048 NUsed= 98970 NTot= 99002 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:27:45 2008, MaxMem= 1258291200 cpu: 7.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1700.1372347420 hartrees. Leave Link 303 at Sun Apr 13 00:27:45 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. of initial guess= 0.7551 Leave Link 401 at Sun Apr 13 00:27:46 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 98969 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306792928. IEnd= 239134 IEndB= 239134 NGot=1258291200 MDV= 955639203 LenX= 955639203 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= -1486.53101756185 DIIS: error= 9.06D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.53101756185 IErMin= 1 ErrMin= 9.06D-04 ErrMax= 9.06D-04 EMaxC= 1.00D-01 BMatC= 3.55D-04 BMatP= 3.55D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.06D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.064 Goal= None Shift= 0.000 Gap= 0.114 Goal= None Shift= 0.000 RMSDP=4.43D-04 MaxDP=8.03D-03 OVMax= 3.96D-02 Cycle 2 Pass 1 IDiag 1: E= -1486.53044904902 Delta-E= 0.000568512824 Rises=F Damp=F DIIS: error= 1.52D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1486.53101756185 IErMin= 1 ErrMin= 9.06D-04 ErrMax= 1.52D-03 EMaxC= 1.00D-01 BMatC= 1.95D-03 BMatP= 3.55D-04 IDIUse=3 WtCom= 2.04D-01 WtEn= 7.96D-01 Coeff-Com: 0.732D+00 0.268D+00 Coeff-En: 0.689D+00 0.311D+00 Coeff: 0.698D+00 0.302D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.113 Goal= None Shift= 0.000 RMSDP=2.86D-04 MaxDP=4.99D-03 DE= 5.69D-04 OVMax= 1.88D-02 Cycle 3 Pass 1 IDiag 1: E= -1486.53140431020 Delta-E= -0.000955261176 Rises=F Damp=F DIIS: error= 3.28D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1486.53140431020 IErMin= 3 ErrMin= 3.28D-04 ErrMax= 3.28D-04 EMaxC= 1.00D-01 BMatC= 1.92D-04 BMatP= 3.55D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.28D-03 Coeff-Com: 0.403D+00 0.178D+00 0.419D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.402D+00 0.177D+00 0.421D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=6.05D-05 MaxDP=1.13D-03 DE=-9.55D-04 OVMax= 1.78D-03 Cycle 4 Pass 1 IDiag 1: E= -1486.53143895747 Delta-E= -0.000034647275 Rises=F Damp=F DIIS: error= 1.12D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.53143895747 IErMin= 4 ErrMin= 1.12D-04 ErrMax= 1.12D-04 EMaxC= 1.00D-01 BMatC= 3.00D-05 BMatP= 1.92D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 Coeff-Com: 0.139D+00 0.409D-01 0.259D+00 0.561D+00 Coeff-En: 0.000D+00 0.000D+00 0.536D-01 0.946D+00 Coeff: 0.138D+00 0.409D-01 0.259D+00 0.561D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=2.77D-05 MaxDP=6.46D-04 DE=-3.46D-05 OVMax= 1.07D-03 Cycle 5 Pass 1 IDiag 1: E= -1486.53144322634 Delta-E= -0.000004268868 Rises=F Damp=F DIIS: error= 8.81D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.53144322634 IErMin= 5 ErrMin= 8.81D-05 ErrMax= 8.81D-05 EMaxC= 1.00D-01 BMatC= 9.32D-06 BMatP= 3.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.381D-01-0.420D-02 0.984D-01 0.423D+00 0.445D+00 Coeff: 0.381D-01-0.420D-02 0.984D-01 0.423D+00 0.445D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.55D-05 MaxDP=3.81D-04 DE=-4.27D-06 OVMax= 5.36D-04 Cycle 6 Pass 1 IDiag 1: E= -1486.53144503403 Delta-E= -0.000001807694 Rises=F Damp=F DIIS: error= 3.65D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.53144503403 IErMin= 6 ErrMin= 3.65D-05 ErrMax= 3.65D-05 EMaxC= 1.00D-01 BMatC= 1.68D-06 BMatP= 9.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.497D-02-0.109D-01 0.226D-01 0.214D+00 0.354D+00 0.415D+00 Coeff: 0.497D-02-0.109D-01 0.226D-01 0.214D+00 0.354D+00 0.415D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=5.38D-06 MaxDP=1.54D-04 DE=-1.81D-06 OVMax= 2.92D-04 Cycle 7 Pass 1 IDiag 1: E= -1486.53144541947 Delta-E= -0.000000385432 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.53144541947 IErMin= 7 ErrMin= 1.30D-05 ErrMax= 1.30D-05 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 1.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.386D-02-0.503D-02-0.977D-02 0.235D-01 0.123D+00 0.202D+00 Coeff-Com: 0.670D+00 Coeff: -0.386D-02-0.503D-02-0.977D-02 0.235D-01 0.123D+00 0.202D+00 Coeff: 0.670D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=3.27D-06 MaxDP=1.12D-04 DE=-3.85D-07 OVMax= 3.71D-04 Cycle 8 Pass 1 IDiag 1: E= -1486.53144547554 Delta-E= -0.000000056079 Rises=F Damp=F DIIS: error= 5.48D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.53144547554 IErMin= 8 ErrMin= 5.48D-06 ErrMax= 5.48D-06 EMaxC= 1.00D-01 BMatC= 3.91D-08 BMatP= 1.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.311D-02-0.231D-02-0.809D-02-0.818D-02 0.358D-01 0.724D-01 Coeff-Com: 0.437D+00 0.476D+00 Coeff: -0.311D-02-0.231D-02-0.809D-02-0.818D-02 0.358D-01 0.724D-01 Coeff: 0.437D+00 0.476D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=3.55D-05 DE=-5.61D-08 OVMax= 1.51D-04 Cycle 9 Pass 1 IDiag 1: E= -1486.53144548946 Delta-E= -0.000000013913 Rises=F Damp=F DIIS: error= 3.04D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.53144548946 IErMin= 9 ErrMin= 3.04D-06 ErrMax= 3.04D-06 EMaxC= 1.00D-01 BMatC= 1.50D-08 BMatP= 3.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-02-0.120D-03-0.270D-02-0.181D-01-0.256D-01-0.235D-01 Coeff-Com: 0.122D+00 0.388D+00 0.561D+00 Coeff: -0.117D-02-0.120D-03-0.270D-02-0.181D-01-0.256D-01-0.235D-01 Coeff: 0.122D+00 0.388D+00 0.561D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=3.39D-05 DE=-1.39D-08 OVMax= 1.54D-04 Cycle 10 Pass 1 IDiag 1: E= -1486.53144549647 Delta-E= -0.000000007017 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.53144549647 IErMin=10 ErrMin= 1.04D-06 ErrMax= 1.04D-06 EMaxC= 1.00D-01 BMatC= 3.15D-09 BMatP= 1.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.494D-03 0.743D-03 0.220D-02-0.831D-02-0.364D-01-0.482D-01 Coeff-Com: -0.935D-01 0.816D-01 0.377D+00 0.724D+00 Coeff: 0.494D-03 0.743D-03 0.220D-02-0.831D-02-0.364D-01-0.482D-01 Coeff: -0.935D-01 0.816D-01 0.377D+00 0.724D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=8.66D-07 MaxDP=3.24D-05 DE=-7.02D-09 OVMax= 1.34D-04 Cycle 11 Pass 1 IDiag 1: E= -1486.53144549937 Delta-E= -0.000000002893 Rises=F Damp=F DIIS: error= 7.85D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.53144549937 IErMin=11 ErrMin= 7.85D-07 ErrMax= 7.85D-07 EMaxC= 1.00D-01 BMatC= 8.38D-10 BMatP= 3.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.451D-03 0.421D-03 0.174D-02-0.136D-02-0.171D-01-0.236D-01 Coeff-Com: -0.778D-01-0.214D-01 0.134D+00 0.485D+00 0.519D+00 Coeff: 0.451D-03 0.421D-03 0.174D-02-0.136D-02-0.171D-01-0.236D-01 Coeff: -0.778D-01-0.214D-01 0.134D+00 0.485D+00 0.519D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=3.39D-07 MaxDP=1.12D-05 DE=-2.89D-09 OVMax= 4.89D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.53144549984 Delta-E= -0.000000000474 Rises=F Damp=F DIIS: error= 5.40D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.53144549984 IErMin=12 ErrMin= 5.40D-07 ErrMax= 5.40D-07 EMaxC= 1.00D-01 BMatC= 4.77D-10 BMatP= 8.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.223D-03 0.880D-04 0.483D-03 0.267D-02 0.233D-02 0.204D-02 Coeff-Com: -0.229D-01-0.486D-01-0.629D-01 0.512D-01 0.497D+00 0.579D+00 Coeff: 0.223D-03 0.880D-04 0.483D-03 0.267D-02 0.233D-02 0.204D-02 Coeff: -0.229D-01-0.486D-01-0.629D-01 0.512D-01 0.497D+00 0.579D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=2.83D-07 MaxDP=9.77D-06 DE=-4.74D-10 OVMax= 4.45D-05 Cycle 13 Pass 1 IDiag 1: E= -1486.53144550016 Delta-E= -0.000000000318 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.53144550016 IErMin=13 ErrMin= 2.04D-07 ErrMax= 2.04D-07 EMaxC= 1.00D-01 BMatC= 5.03D-11 BMatP= 4.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-04-0.345D-04-0.136D-03 0.181D-02 0.506D-02 0.665D-02 Coeff-Com: -0.233D-04-0.242D-01-0.593D-01-0.571D-01 0.181D+00 0.277D+00 Coeff-Com: 0.669D+00 Coeff: 0.161D-04-0.345D-04-0.136D-03 0.181D-02 0.506D-02 0.665D-02 Coeff: -0.233D-04-0.242D-01-0.593D-01-0.571D-01 0.181D+00 0.277D+00 Coeff: 0.669D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.32D-07 MaxDP=5.37D-06 DE=-3.18D-10 OVMax= 1.96D-05 Cycle 14 Pass 1 IDiag 1: E= -1486.53144550023 Delta-E= -0.000000000070 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.53144550023 IErMin=13 ErrMin= 2.04D-07 ErrMax= 2.04D-07 EMaxC= 1.00D-01 BMatC= 5.40D-11 BMatP= 5.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-03-0.745D-04-0.475D-03 0.327D-03 0.418D-02 0.619D-02 Coeff-Com: 0.109D-01 0.134D-02-0.287D-01-0.102D+00-0.630D-01-0.110D-01 Coeff-Com: 0.644D+00 0.538D+00 Coeff: -0.113D-03-0.745D-04-0.475D-03 0.327D-03 0.418D-02 0.619D-02 Coeff: 0.109D-01 0.134D-02-0.287D-01-0.102D+00-0.630D-01-0.110D-01 Coeff: 0.644D+00 0.538D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.17D-07 MaxDP=4.28D-06 DE=-7.05D-11 OVMax= 1.87D-05 Cycle 15 Pass 1 IDiag 1: E= -1486.53144550027 Delta-E= -0.000000000041 Rises=F Damp=F DIIS: error= 6.10D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1486.53144550027 IErMin=15 ErrMin= 6.10D-08 ErrMax= 6.10D-08 EMaxC= 1.00D-01 BMatC= 3.28D-12 BMatP= 5.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.352D-04-0.145D-04-0.126D-03-0.319D-03 0.344D-03 0.874D-03 Coeff-Com: 0.331D-02 0.544D-02 0.710D-02-0.195D-01-0.737D-01-0.738D-01 Coeff-Com: 0.971D-01 0.196D+00 0.858D+00 Coeff: -0.352D-04-0.145D-04-0.126D-03-0.319D-03 0.344D-03 0.874D-03 Coeff: 0.331D-02 0.544D-02 0.710D-02-0.195D-01-0.737D-01-0.738D-01 Coeff: 0.971D-01 0.196D+00 0.858D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=5.31D-08 MaxDP=1.95D-06 DE=-4.14D-11 OVMax= 8.25D-06 Cycle 16 Pass 1 IDiag 1: E= -1486.53144550028 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 5.61D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1486.53144550028 IErMin=16 ErrMin= 5.61D-08 ErrMax= 5.61D-08 EMaxC= 1.00D-01 BMatC= 2.59D-12 BMatP= 3.28D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-05-0.131D-05-0.257D-05-0.198D-03-0.370D-03-0.395D-03 Coeff-Com: 0.218D-03 0.249D-02 0.786D-02 0.467D-02-0.309D-01-0.293D-01 Coeff-Com: -0.754D-01 0.904D-02 0.623D+00 0.489D+00 Coeff: -0.560D-05-0.131D-05-0.257D-05-0.198D-03-0.370D-03-0.395D-03 Coeff: 0.218D-03 0.249D-02 0.786D-02 0.467D-02-0.309D-01-0.293D-01 Coeff: -0.754D-01 0.904D-02 0.623D+00 0.489D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.94D-08 MaxDP=6.61D-07 DE=-9.09D-12 OVMax= 2.70D-06 Cycle 17 Pass 1 IDiag 1: E= -1486.53144550028 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.29D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1486.53144550028 IErMin=17 ErrMin= 2.29D-08 ErrMax= 2.29D-08 EMaxC= 1.00D-01 BMatC= 6.62D-13 BMatP= 2.59D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-04 0.581D-05 0.494D-04-0.713D-04-0.493D-03-0.714D-03 Coeff-Com: -0.101D-02 0.482D-04 0.402D-02 0.130D-01-0.191D-02-0.220D-02 Coeff-Com: -0.983D-01-0.555D-01 0.190D+00 0.373D+00 0.579D+00 Coeff: 0.105D-04 0.581D-05 0.494D-04-0.713D-04-0.493D-03-0.714D-03 Coeff: -0.101D-02 0.482D-04 0.402D-02 0.130D-01-0.191D-02-0.220D-02 Coeff: -0.983D-01-0.555D-01 0.190D+00 0.373D+00 0.579D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.32D-08 MaxDP=4.63D-07 DE=-2.73D-12 OVMax= 1.98D-06 Cycle 18 Pass 1 IDiag 1: E= -1486.53144550028 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 9.45D-09 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -1486.53144550028 IErMin=18 ErrMin= 9.45D-09 ErrMax= 9.45D-09 EMaxC= 1.00D-01 BMatC= 1.12D-13 BMatP= 6.62D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.730D-05 0.295D-05 0.296D-04 0.289D-04-0.175D-03-0.296D-03 Coeff-Com: -0.649D-03-0.554D-03-0.371D-03 0.550D-02 0.105D-01 0.662D-02 Coeff-Com: -0.314D-01-0.333D-01-0.991D-01 0.757D-01 0.283D+00 0.784D+00 Coeff: 0.730D-05 0.295D-05 0.296D-04 0.289D-04-0.175D-03-0.296D-03 Coeff: -0.649D-03-0.554D-03-0.371D-03 0.550D-02 0.105D-01 0.662D-02 Coeff: -0.314D-01-0.333D-01-0.991D-01 0.757D-01 0.283D+00 0.784D+00 Gap= 0.059 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=8.40D-09 MaxDP=2.97D-07 DE= 5.00D-12 OVMax= 1.26D-06 SCF Done: E(UB+HF-LYP) = -1486.53144550 A.U. after 18 cycles Convg = 0.8403D-08 -V/T = 2.4791 S**2 = 0.7550 KE= 1.005027545979D+03 PE=-7.029225107777D+03 EE= 2.837528881555D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Leave Link 502 at Sun Apr 13 00:28:39 2008, MaxMem= 1258291200 cpu: 189.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 172 NBasis= 172 NAE= 74 NBE= 73 NFC= 0 NFV= 0 NROrb= 172 NOA= 74 NOB= 73 NVA= 98 NVB= 99 **** Warning!!: The smallest alpha delta epsilon is 0.58946419D-01 Leave Link 801 at Sun Apr 13 00:28:39 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2200 LenP2D= 9508. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 1101 at Sun Apr 13 00:28:47 2008, MaxMem= 1258291200 cpu: 18.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 9. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Apr 13 00:28:47 2008, MaxMem= 1258291200 cpu: 0.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 9. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1258291126. G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sun Apr 13 00:30:02 2008, MaxMem= 1258291200 cpu: 288.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1258291126 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 303287223. 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. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 3 vectors were produced by pass 17. 1 vectors were produced by pass 18. Inv2: IOpt= 1 Iter= 1 AM= 1.12D-15 Conv= 1.00D-12. Inverted reduced A of dimension 55 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.251692D+03 2 -0.166789D+02 0.236559D+03 3 0.229218D+02 0.225677D+02 0.250548D+03 Isotropic polarizability for W= 0.000000 246.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Apr 13 00:31:24 2008, MaxMem= 1258291200 cpu: 297.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19817 -10.28515 -4.32760 -4.32745 -4.31901 Alpha occ. eigenvalues -- -4.30961 -4.30036 -4.30018 -4.28874 -2.83781 Alpha occ. eigenvalues -- -2.83732 -2.83316 -2.83284 -2.83276 -2.83214 Alpha occ. eigenvalues -- -2.82683 -2.82647 -2.82541 -2.81807 -2.81728 Alpha occ. eigenvalues -- -2.81584 -2.80962 -2.80944 -2.80728 -2.80703 Alpha occ. eigenvalues -- -2.80583 -2.80562 -2.79831 -2.79546 -2.79465 Alpha occ. eigenvalues -- -1.09962 -0.55859 -0.44596 -0.44258 -0.41777 Alpha occ. eigenvalues -- -0.36823 -0.34240 -0.34084 -0.33083 -0.32421 Alpha occ. eigenvalues -- -0.32245 -0.32235 -0.31701 -0.31588 -0.31353 Alpha occ. eigenvalues -- -0.30625 -0.30541 -0.30263 -0.30206 -0.30037 Alpha occ. eigenvalues -- -0.29832 -0.29004 -0.28801 -0.28516 -0.28385 Alpha occ. eigenvalues -- -0.28161 -0.27837 -0.27779 -0.27725 -0.27701 Alpha occ. eigenvalues -- -0.27636 -0.27323 -0.27248 -0.26744 -0.26734 Alpha occ. eigenvalues -- -0.26627 -0.26589 -0.26579 -0.26403 -0.26060 Alpha occ. eigenvalues -- -0.25454 -0.22081 -0.20846 -0.15563 Alpha virt. eigenvalues -- -0.09668 -0.09064 -0.08559 -0.06414 -0.06218 Alpha virt. eigenvalues -- -0.02885 -0.02066 -0.01579 -0.01463 0.00755 Alpha virt. eigenvalues -- 0.01129 0.02336 0.02588 0.03003 0.03581 Alpha virt. eigenvalues -- 0.03603 0.03727 0.04252 0.04575 0.04987 Alpha virt. eigenvalues -- 0.05010 0.05924 0.06709 0.06917 0.07004 Alpha virt. eigenvalues -- 0.07679 0.07796 0.08006 0.08437 0.09655 Alpha virt. eigenvalues -- 0.10060 0.10558 0.11042 0.12849 0.13519 Alpha virt. eigenvalues -- 0.14790 0.18515 0.21441 0.22207 0.22228 Alpha virt. eigenvalues -- 0.22772 0.23634 0.25784 0.26136 0.27402 Alpha virt. eigenvalues -- 0.29164 0.29513 0.30419 0.41128 0.41431 Alpha virt. eigenvalues -- 0.52580 0.62404 0.63809 0.64841 0.65804 Alpha virt. eigenvalues -- 0.65873 0.69601 0.70528 0.70893 0.74758 Alpha virt. eigenvalues -- 0.75577 0.78058 0.80484 0.81171 0.83098 Alpha virt. eigenvalues -- 0.85227 0.85846 0.86731 0.87238 0.87619 Alpha virt. eigenvalues -- 0.89479 0.94713 0.96534 0.98604 0.99251 Alpha virt. eigenvalues -- 1.03892 1.04803 1.06849 1.10259 1.17409 Alpha virt. eigenvalues -- 1.17520 1.18425 1.21377 1.25343 1.25734 Alpha virt. eigenvalues -- 1.27824 1.28890 1.29567 1.31697 1.32361 Alpha virt. eigenvalues -- 1.60688 1.75333 1.93958 1.97114 2.13291 Alpha virt. eigenvalues -- 2.73946 3.32853 6.48432 Beta occ. eigenvalues -- -19.18997 -10.28073 -4.32727 -4.32707 -4.31882 Beta occ. eigenvalues -- -4.30918 -4.30029 -4.30009 -4.28838 -2.83705 Beta occ. eigenvalues -- -2.83650 -2.83360 -2.83312 -2.83240 -2.83189 Beta occ. eigenvalues -- -2.82655 -2.82644 -2.82511 -2.81800 -2.81665 Beta occ. eigenvalues -- -2.81517 -2.80963 -2.80946 -2.80734 -2.80709 Beta occ. eigenvalues -- -2.80570 -2.80547 -2.79826 -2.79493 -2.79408 Beta occ. eigenvalues -- -1.08366 -0.54013 -0.43718 -0.40999 -0.40213 Beta occ. eigenvalues -- -0.36738 -0.34180 -0.33974 -0.33009 -0.32286 Beta occ. eigenvalues -- -0.32215 -0.32064 -0.31650 -0.31508 -0.31132 Beta occ. eigenvalues -- -0.30541 -0.30498 -0.30186 -0.30166 -0.29808 Beta occ. eigenvalues -- -0.29750 -0.28974 -0.28674 -0.28376 -0.28321 Beta occ. eigenvalues -- -0.28114 -0.27797 -0.27734 -0.27662 -0.27612 Beta occ. eigenvalues -- -0.27590 -0.27280 -0.27197 -0.26699 -0.26656 Beta occ. eigenvalues -- -0.26610 -0.26534 -0.26449 -0.26306 -0.26031 Beta occ. eigenvalues -- -0.25289 -0.21627 -0.20724 Beta virt. eigenvalues -- -0.09539 -0.09112 -0.08758 -0.08425 -0.05996 Beta virt. eigenvalues -- -0.05311 -0.02038 -0.01869 -0.01185 -0.00774 Beta virt. eigenvalues -- 0.01009 0.01259 0.02419 0.02650 0.03047 Beta virt. eigenvalues -- 0.03612 0.03725 0.03832 0.04426 0.04658 Beta virt. eigenvalues -- 0.05010 0.05038 0.06178 0.06726 0.07019 Beta virt. eigenvalues -- 0.07254 0.07799 0.07847 0.08104 0.08510 Beta virt. eigenvalues -- 0.09761 0.10081 0.10585 0.11111 0.13019 Beta virt. eigenvalues -- 0.14209 0.15042 0.18950 0.21665 0.22319 Beta virt. eigenvalues -- 0.22361 0.22959 0.23982 0.25925 0.26317 Beta virt. eigenvalues -- 0.27594 0.29357 0.29762 0.30632 0.41669 Beta virt. eigenvalues -- 0.42581 0.53255 0.62480 0.63992 0.65639 Beta virt. eigenvalues -- 0.66053 0.66160 0.69719 0.70810 0.71697 Beta virt. eigenvalues -- 0.75050 0.75813 0.78452 0.80702 0.81342 Beta virt. eigenvalues -- 0.83408 0.85486 0.85970 0.86975 0.87753 Beta virt. eigenvalues -- 0.87866 0.89666 0.95011 0.96711 0.98753 Beta virt. eigenvalues -- 0.99371 1.04054 1.04964 1.07070 1.10446 Beta virt. eigenvalues -- 1.17561 1.17771 1.18746 1.21598 1.25582 Beta virt. eigenvalues -- 1.25887 1.28019 1.29076 1.29684 1.31935 Beta virt. eigenvalues -- 1.32538 1.60801 1.76186 1.94011 1.97330 Beta virt. eigenvalues -- 2.13377 2.74057 3.33295 6.48556 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cu 18.978340 -0.097108 0.059733 0.013142 0.066758 0.047335 2 Cu -0.097108 19.139060 -0.094044 0.000658 -0.137810 -0.007055 3 Cu 0.059733 -0.094044 18.998898 0.050022 0.066403 0.001475 4 Cu 0.013142 0.000658 0.050022 19.002134 -0.007466 -0.081006 5 Cu 0.066758 -0.137810 0.066403 -0.007466 18.926122 -0.009630 6 Cu 0.047335 -0.007055 0.001475 -0.081006 -0.009630 19.037325 7 Cu 0.009062 -0.061540 0.011945 -0.120155 0.104985 -0.119080 8 C -0.000218 -0.021343 -0.000243 0.142225 0.017086 0.142177 9 O 0.003085 -0.002168 0.003197 0.002125 -0.015194 0.002462 7 8 9 1 Cu 0.009062 -0.000218 0.003085 2 Cu -0.061540 -0.021343 -0.002168 3 Cu 0.011945 -0.000243 0.003197 4 Cu -0.120155 0.142225 0.002125 5 Cu 0.104985 0.017086 -0.015194 6 Cu -0.119080 0.142177 0.002462 7 Cu 19.000012 0.026451 -0.009954 8 C 0.026451 5.309797 0.448792 9 O -0.009954 0.448792 7.738103 Mulliken atomic charges: 1 1 Cu -0.080129 2 Cu 0.281351 3 Cu -0.097386 4 Cu -0.001678 5 Cu -0.011254 6 Cu -0.014004 7 Cu 0.158274 8 C -0.064725 9 O -0.170449 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.080129 2 Cu 0.281351 3 Cu -0.097386 4 Cu -0.001678 5 Cu -0.011254 6 Cu -0.014004 7 Cu 0.158274 8 C -0.064725 9 O -0.170449 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Cu 0.075502 0.022692 0.006690 -0.044156 -0.001068 -0.004507 2 Cu 0.022692 0.034506 0.027743 -0.029503 -0.004138 -0.033194 3 Cu 0.006690 0.027743 0.097087 -0.004424 -0.001207 -0.052169 4 Cu -0.044156 -0.029503 -0.004424 0.172013 0.005677 -0.007675 5 Cu -0.001068 -0.004138 -0.001207 0.005677 -0.004655 0.005735 6 Cu -0.004507 -0.033194 -0.052169 -0.007675 0.005735 0.183437 7 Cu 0.011274 0.013042 0.012245 -0.018570 -0.000742 -0.017339 8 C -0.003635 -0.000698 -0.003833 0.064258 0.003089 0.064899 9 O 0.000901 0.001332 0.000960 -0.019542 -0.000200 -0.021174 7 8 9 1 Cu 0.011274 -0.003635 0.000901 2 Cu 0.013042 -0.000698 0.001332 3 Cu 0.012245 -0.003833 0.000960 4 Cu -0.018570 0.064258 -0.019542 5 Cu -0.000742 0.003089 -0.000200 6 Cu -0.017339 0.064899 -0.021174 7 Cu 0.008339 -0.005898 0.001567 8 C -0.005898 0.358718 -0.148500 9 O 0.001567 -0.148500 0.435190 Mulliken atomic spin densities: 1 1 Cu 0.063693 2 Cu 0.031780 3 Cu 0.083092 4 Cu 0.118078 5 Cu 0.002490 6 Cu 0.118014 7 Cu 0.003918 8 C 0.328400 9 O 0.250534 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Cu -0.003065 2 Cu 0.149492 3 Cu -0.039994 4 Cu 0.070290 5 Cu -0.041710 6 Cu 0.068521 7 Cu 0.051646 8 C 0.685060 9 O -0.940240 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.003065 2 Cu 0.149492 3 Cu -0.039994 4 Cu 0.070290 5 Cu -0.041710 6 Cu 0.068521 7 Cu 0.051646 8 C 0.685060 9 O -0.940240 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3139.5885 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0446 Y= 4.8950 Z= -1.5295 Tot= 5.1286 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.8154 YY= -117.1249 ZZ= -101.5053 XY= -0.6895 XZ= 0.9607 YZ= 9.4503 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.6665 YY= -11.6430 ZZ= 3.9766 XY= -0.6895 XZ= 0.9607 YZ= 9.4503 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -118.1729 YYY= 330.8885 ZZZ= -44.5282 XYY= -33.0657 XXY= 76.7858 XXZ= -17.4960 XZZ= -43.1489 YZZ= 102.8782 YYZ= -45.4008 XYZ= 5.4023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1083.2110 YYYY= -2050.9956 ZZZZ= -1051.1104 XXXY= 132.8896 XXXZ= -97.3782 YYYX= 162.3442 YYYZ= 191.2732 ZZZX= -63.7385 ZZZY= 62.0345 XXYY= -448.8655 XXZZ= -337.6655 YYZZ= -511.4200 XXYZ= 21.0091 YYXZ= -33.4104 ZZXY= 61.3895 N-N= 1.700137234742D+03 E-N=-7.029225105774D+03 KE= 1.005027545979D+03 Exact polarizability: 251.692 -16.679 236.559 22.922 22.568 250.548 Approx polarizability: 530.903 -33.022 519.312 55.769 41.081 538.991 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00000 0.00233 0.00083 0.00078 2 Cu(63) 0.00000 0.00004 0.00002 0.00001 3 Cu(63) 0.00000 0.00301 0.00108 0.00101 4 Cu(63) 0.00002 0.02170 0.00774 0.00724 5 Cu(63) 0.00000 -0.00058 -0.00021 -0.00019 6 Cu(63) 0.00002 0.02196 0.00784 0.00732 7 Cu(63) 0.00000 -0.00005 -0.00002 -0.00002 8 C(13) 0.02149 24.15949 8.62071 8.05874 9 O(17) 0.07288 -44.17785 -15.76375 -14.73614 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004711 -0.014100 0.009389 2 Atom 0.005800 0.000445 -0.006246 3 Atom 0.019116 -0.019035 -0.000081 4 Atom -0.051262 0.095765 -0.044503 5 Atom -0.006331 -0.013410 0.019741 6 Atom -0.064785 0.020168 0.044617 7 Atom -0.029079 0.023750 0.005328 8 Atom -0.032739 -0.129613 0.162352 9 Atom -0.056577 -0.452283 0.508860 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.005413 -0.008931 0.007191 2 Atom -0.018102 0.011952 0.012796 3 Atom 0.008400 -0.005335 0.003654 4 Atom 0.104283 -0.037317 -0.076215 5 Atom 0.032548 0.003924 -0.011008 6 Atom 0.041005 -0.028520 -0.116853 7 Atom 0.013852 0.024375 -0.010799 8 Atom 0.114134 0.265442 0.147471 9 Atom 0.311826 0.785785 0.474441 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0188 -2.661 -0.950 -0.888 -0.3291 0.8847 -0.3300 1 Cu(63) Bbb 0.0023 0.326 0.116 0.109 0.7489 0.4574 0.4795 Bcc 0.0165 2.336 0.833 0.779 -0.5752 0.0893 0.8131 Baa -0.0288 -4.073 -1.454 -1.359 -0.5222 -0.5923 0.6136 2 Cu(63) Bbb 0.0073 1.037 0.370 0.346 0.3716 0.4896 0.7888 Bcc 0.0214 3.036 1.083 1.013 0.7676 -0.6399 0.0356 Baa -0.0218 -3.091 -1.103 -1.031 -0.2230 0.9509 -0.2145 3 Cu(63) Bbb 0.0000 0.002 0.001 0.001 0.1559 0.2520 0.9551 Bcc 0.0218 3.089 1.102 1.030 0.9623 0.1796 -0.2045 Baa -0.1055 -14.930 -5.328 -4.980 0.8769 -0.4770 -0.0596 4 Cu(63) Bbb -0.0762 -10.790 -3.850 -3.599 0.2172 0.2824 0.9344 Bcc 0.1817 25.721 9.178 8.579 0.4289 0.8323 -0.3512 Baa -0.0444 -6.292 -2.245 -2.099 -0.6502 0.7412 0.1669 5 Cu(63) Bbb 0.0178 2.521 0.899 0.841 0.5748 0.3362 0.7460 Bcc 0.0266 3.771 1.346 1.258 -0.4969 -0.5810 0.6446 Baa -0.0924 -13.077 -4.666 -4.362 -0.5351 0.6945 0.4810 6 Cu(63) Bbb -0.0680 -9.634 -3.438 -3.214 0.8179 0.2833 0.5009 Bcc 0.1604 22.711 8.104 7.576 -0.2116 -0.6614 0.7196 Baa -0.0460 -6.512 -2.324 -2.172 0.8561 -0.2408 -0.4573 7 Cu(63) Bbb 0.0171 2.418 0.863 0.807 0.5111 0.2633 0.8182 Bcc 0.0289 4.094 1.461 1.366 0.0767 0.9342 -0.3485 Baa -0.2208 -29.629 -10.572 -9.883 0.8353 -0.2904 -0.4669 8 C(13) Bbb -0.1909 -25.618 -9.141 -8.545 0.0724 0.8999 -0.4301 Bcc 0.4117 55.247 19.713 18.428 0.5450 0.3254 0.7727 Baa -0.6486 46.930 16.746 15.654 0.1534 0.8734 -0.4622 9 O(17) Bbb -0.6018 43.547 15.539 14.526 0.8255 -0.3703 -0.4259 Bcc 1.2504 -90.477 -32.284 -30.180 0.5431 0.3162 0.7778 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Apr 13 00:31:25 2008, MaxMem= 1258291200 cpu: 2.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole = 1.75545989D-02 1.92584338D+00-6.01756545D-01 Polarizability= 2.51691768D+02-1.66789439D+01 2.36558591D+02 2.29217929D+01 2.25677202D+01 2.50548221D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000097486 0.000034007 -0.000042041 2 29 -0.000086554 0.000233173 0.000040165 3 29 0.000070999 -0.000053920 -0.000092495 4 29 -0.000380518 0.000165535 -0.000165402 5 29 0.000017612 -0.000110035 -0.000079700 6 29 -0.000026026 0.000377130 0.000180783 7 29 0.000143253 -0.000065062 0.000065674 8 6 0.000710598 0.003209055 -0.001560836 9 8 -0.000546850 -0.003789883 0.001653853 ------------------------------------------------------------------- Cartesian Forces: Max 0.003789883 RMS 0.001074142 Leave Link 716 at Sun Apr 13 00:31:25 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Leave Link 106 at Sun Apr 13 00:31:25 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1699.7343461298 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= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Apr 13 00:31:26 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= 2211 NPrTT= 12428 LenC2= 2200 LenP2D= 9508. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 555 NPtTot= 95048 NUsed= 98970 NTot= 99002 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:31:29 2008, MaxMem= 1258291200 cpu: 7.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1699.7954929535 hartrees. Leave Link 303 at Sun Apr 13 00:31:29 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. of initial guess= 0.7551 Leave Link 401 at Sun Apr 13 00:31:30 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 98969 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306792928. IEnd= 239134 IEndB= 239134 NGot=1258291200 MDV= 955639203 LenX= 955639203 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= -1486.52945065518 DIIS: error= 1.33D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.52945065518 IErMin= 1 ErrMin= 1.33D-03 ErrMax= 1.33D-03 EMaxC= 1.00D-01 BMatC= 3.43D-04 BMatP= 3.43D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.33D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.060 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 GapD= 0.060 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.52D-04 MaxDP=8.99D-03 OVMax= 3.88D-02 Cycle 2 Pass 1 IDiag 1: E= -1486.52955901542 Delta-E= -0.000108360239 Rises=F Damp=T DIIS: error= 3.23D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.52955901542 IErMin= 2 ErrMin= 3.23D-04 ErrMax= 3.23D-04 EMaxC= 1.00D-01 BMatC= 2.47D-04 BMatP= 3.43D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.23D-03 Coeff-Com: 0.441D+00 0.559D+00 Coeff-En: 0.356D+00 0.644D+00 Coeff: 0.440D+00 0.560D+00 Gap= 0.058 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.90D-04 MaxDP=2.73D-03 DE=-1.08D-04 OVMax= 1.58D-02 Cycle 3 Pass 1 IDiag 1: E= -1486.52984019166 Delta-E= -0.000281176243 Rises=F Damp=F DIIS: error= 3.49D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1486.52984019166 IErMin= 2 ErrMin= 3.23D-04 ErrMax= 3.49D-04 EMaxC= 1.00D-01 BMatC= 2.18D-04 BMatP= 2.47D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.49D-03 Coeff-Com: 0.266D+00 0.363D+00 0.371D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.265D+00 0.361D+00 0.374D+00 Gap= 0.058 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=6.15D-05 MaxDP=9.07D-04 DE=-2.81D-04 OVMax= 3.59D-03 Cycle 4 Pass 1 IDiag 1: E= -1486.52989783673 Delta-E= -0.000057645073 Rises=F Damp=F DIIS: error= 8.55D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.52989783673 IErMin= 4 ErrMin= 8.55D-05 ErrMax= 8.55D-05 EMaxC= 1.00D-01 BMatC= 8.24D-06 BMatP= 2.18D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D+00 0.831D-01 0.129D+00 0.685D+00 Coeff: 0.103D+00 0.831D-01 0.129D+00 0.685D+00 Gap= 0.058 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=2.60D-05 MaxDP=6.73D-04 DE=-5.76D-05 OVMax= 1.98D-03 Cycle 5 Pass 1 IDiag 1: E= -1486.52989919229 Delta-E= -0.000001355557 Rises=F Damp=F DIIS: error= 8.20D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.52989919229 IErMin= 5 ErrMin= 8.20D-05 ErrMax= 8.20D-05 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 8.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.322D-01-0.646D-02 0.402D-02 0.547D+00 0.424D+00 Coeff: 0.322D-01-0.646D-02 0.402D-02 0.547D+00 0.424D+00 Gap= 0.058 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.66D-05 MaxDP=3.17D-04 DE=-1.36D-06 OVMax= 1.25D-03 Cycle 6 Pass 1 IDiag 1: E= -1486.52990148552 Delta-E= -0.000002293235 Rises=F Damp=F DIIS: error= 2.08D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.52990148552 IErMin= 6 ErrMin= 2.08D-05 ErrMax= 2.08D-05 EMaxC= 1.00D-01 BMatC= 1.12D-06 BMatP= 8.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-02-0.165D-01-0.335D-01 0.167D+00 0.289D+00 0.592D+00 Coeff: 0.187D-02-0.165D-01-0.335D-01 0.167D+00 0.289D+00 0.592D+00 Gap= 0.058 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=8.93D-06 MaxDP=2.00D-04 DE=-2.29D-06 OVMax= 1.29D-03 Cycle 7 Pass 1 IDiag 1: E= -1486.52990195378 Delta-E= -0.000000468259 Rises=F Damp=F DIIS: error= 1.38D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.52990195378 IErMin= 7 ErrMin= 1.38D-05 ErrMax= 1.38D-05 EMaxC= 1.00D-01 BMatC= 2.15D-07 BMatP= 1.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-02-0.791D-02-0.215D-01 0.133D-01 0.112D+00 0.396D+00 Coeff-Com: 0.510D+00 Coeff: -0.201D-02-0.791D-02-0.215D-01 0.133D-01 0.112D+00 0.396D+00 Coeff: 0.510D+00 Gap= 0.058 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=4.94D-06 MaxDP=2.06D-04 DE=-4.68D-07 OVMax= 7.65D-04 Cycle 8 Pass 1 IDiag 1: E= -1486.52990212276 Delta-E= -0.000000168973 Rises=F Damp=F DIIS: error= 6.04D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.52990212276 IErMin= 8 ErrMin= 6.04D-06 ErrMax= 6.04D-06 EMaxC= 1.00D-01 BMatC= 5.06D-08 BMatP= 2.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-02-0.166D-02-0.420D-02-0.394D-01-0.407D-01 0.622D-01 Coeff-Com: 0.258D+00 0.768D+00 Coeff: -0.186D-02-0.166D-02-0.420D-02-0.394D-01-0.407D-01 0.622D-01 Coeff: 0.258D+00 0.768D+00 Gap= 0.058 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=4.95D-06 MaxDP=1.35D-04 DE=-1.69D-07 OVMax= 8.48D-04 Cycle 9 Pass 1 IDiag 1: E= -1486.52990221902 Delta-E= -0.000000096260 Rises=F Damp=F DIIS: error= 4.62D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.52990221902 IErMin= 9 ErrMin= 4.62D-06 ErrMax= 4.62D-06 EMaxC= 1.00D-01 BMatC= 3.42D-08 BMatP= 5.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.518D-03 0.202D-02 0.611D-02-0.440D-01-0.940D-01-0.122D+00 Coeff-Com: 0.806D-02 0.656D+00 0.588D+00 Coeff: -0.518D-03 0.202D-02 0.611D-02-0.440D-01-0.940D-01-0.122D+00 Coeff: 0.806D-02 0.656D+00 0.588D+00 Gap= 0.058 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=3.88D-06 MaxDP=9.28D-05 DE=-9.63D-08 OVMax= 6.72D-04 Cycle 10 Pass 1 IDiag 1: E= -1486.52990226148 Delta-E= -0.000000042465 Rises=F Damp=F DIIS: error= 1.96D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.52990226148 IErMin=10 ErrMin= 1.96D-06 ErrMax= 1.96D-06 EMaxC= 1.00D-01 BMatC= 8.92D-09 BMatP= 3.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.502D-03 0.192D-02 0.607D-02-0.135D-01-0.504D-01-0.116D+00 Coeff-Com: -0.974D-01 0.167D+00 0.448D+00 0.655D+00 Coeff: 0.502D-03 0.192D-02 0.607D-02-0.135D-01-0.504D-01-0.116D+00 Coeff: -0.974D-01 0.167D+00 0.448D+00 0.655D+00 Gap= 0.058 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=2.29D-06 MaxDP=6.34D-05 DE=-4.25D-08 OVMax= 3.96D-04 Cycle 11 Pass 1 IDiag 1: E= -1486.52990227264 Delta-E= -0.000000011159 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.52990227264 IErMin=11 ErrMin= 1.05D-06 ErrMax= 1.05D-06 EMaxC= 1.00D-01 BMatC= 1.74D-09 BMatP= 8.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.334D-03 0.666D-03 0.190D-02 0.138D-02-0.912D-02-0.396D-01 Coeff-Com: -0.576D-01-0.324D-01 0.161D+00 0.414D+00 0.560D+00 Coeff: 0.334D-03 0.666D-03 0.190D-02 0.138D-02-0.912D-02-0.396D-01 Coeff: -0.576D-01-0.324D-01 0.161D+00 0.414D+00 0.560D+00 Gap= 0.058 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=5.95D-07 MaxDP=1.75D-05 DE=-1.12D-08 OVMax= 9.23D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.52990227381 Delta-E= -0.000000001172 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.52990227381 IErMin=12 ErrMin= 1.05D-06 ErrMax= 1.05D-06 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 1.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-03 0.623D-04-0.170D-03 0.525D-02 0.724D-02 0.290D-02 Coeff-Com: -0.204D-01-0.681D-01-0.132D-01 0.114D+00 0.504D+00 0.469D+00 Coeff: 0.156D-03 0.623D-04-0.170D-03 0.525D-02 0.724D-02 0.290D-02 Coeff: -0.204D-01-0.681D-01-0.132D-01 0.114D+00 0.504D+00 0.469D+00 Gap= 0.058 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=3.64D-07 MaxDP=1.34D-05 DE=-1.17D-09 OVMax= 5.40D-05 Cycle 13 Pass 1 IDiag 1: E= -1486.52990227444 Delta-E= -0.000000000628 Rises=F Damp=F DIIS: error= 3.60D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.52990227444 IErMin=13 ErrMin= 3.60D-07 ErrMax= 3.60D-07 EMaxC= 1.00D-01 BMatC= 1.01D-10 BMatP= 1.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.265D-04-0.251D-03-0.689D-03 0.261D-02 0.747D-02 0.144D-01 Coeff-Com: -0.232D-03-0.326D-01-0.510D-01-0.495D-01 0.114D+00 0.216D+00 Coeff-Com: 0.780D+00 Coeff: -0.265D-04-0.251D-03-0.689D-03 0.261D-02 0.747D-02 0.144D-01 Coeff: -0.232D-03-0.326D-01-0.510D-01-0.495D-01 0.114D+00 0.216D+00 Coeff: 0.780D+00 Gap= 0.058 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=2.66D-07 MaxDP=9.06D-06 DE=-6.28D-10 OVMax= 4.07D-05 Cycle 14 Pass 1 IDiag 1: E= -1486.52990227465 Delta-E= -0.000000000207 Rises=F Damp=F DIIS: error= 2.93D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.52990227465 IErMin=14 ErrMin= 2.93D-07 ErrMax= 2.93D-07 EMaxC= 1.00D-01 BMatC= 1.13D-10 BMatP= 1.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.647D-04-0.206D-03-0.517D-03 0.546D-03 0.423D-02 0.114D-01 Coeff-Com: 0.481D-02-0.624D-02-0.406D-01-0.775D-01-0.293D-01 0.720D-01 Coeff-Com: 0.642D+00 0.420D+00 Coeff: -0.647D-04-0.206D-03-0.517D-03 0.546D-03 0.423D-02 0.114D-01 Coeff: 0.481D-02-0.624D-02-0.406D-01-0.775D-01-0.293D-01 0.720D-01 Coeff: 0.642D+00 0.420D+00 Gap= 0.058 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=5.02D-06 DE=-2.07D-10 OVMax= 1.66D-05 Cycle 15 Pass 1 IDiag 1: E= -1486.52990227471 Delta-E= -0.000000000060 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1486.52990227471 IErMin=15 ErrMin= 1.11D-07 ErrMax= 1.11D-07 EMaxC= 1.00D-01 BMatC= 1.59D-11 BMatP= 1.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-04-0.280D-04 0.212D-06-0.931D-03-0.504D-03 0.671D-03 Coeff-Com: 0.438D-02 0.115D-01-0.633D-03-0.268D-01-0.976D-01-0.632D-01 Coeff-Com: 0.707D-01 0.252D+00 0.851D+00 Coeff: -0.259D-04-0.280D-04 0.212D-06-0.931D-03-0.504D-03 0.671D-03 Coeff: 0.438D-02 0.115D-01-0.633D-03-0.268D-01-0.976D-01-0.632D-01 Coeff: 0.707D-01 0.252D+00 0.851D+00 Gap= 0.058 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=4.13D-06 DE=-6.05D-11 OVMax= 1.64D-05 Cycle 16 Pass 1 IDiag 1: E= -1486.52990227474 Delta-E= -0.000000000032 Rises=F Damp=F DIIS: error= 5.36D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1486.52990227474 IErMin=16 ErrMin= 5.36D-08 ErrMax= 5.36D-08 EMaxC= 1.00D-01 BMatC= 6.31D-12 BMatP= 1.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.332D-05 0.154D-04 0.835D-04-0.619D-03-0.889D-03-0.162D-02 Coeff-Com: 0.250D-02 0.656D-02 0.638D-02-0.180D-02-0.475D-01-0.476D-01 Coeff-Com: -0.962D-01 0.698D-01 0.569D+00 0.542D+00 Coeff: -0.332D-05 0.154D-04 0.835D-04-0.619D-03-0.889D-03-0.162D-02 Coeff: 0.250D-02 0.656D-02 0.638D-02-0.180D-02-0.475D-01-0.476D-01 Coeff: -0.962D-01 0.698D-01 0.569D+00 0.542D+00 Gap= 0.058 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=3.51D-08 MaxDP=1.09D-06 DE=-3.23D-11 OVMax= 5.31D-06 Cycle 17 Pass 1 IDiag 1: E= -1486.52990227474 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 4.06D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1486.52990227474 IErMin=17 ErrMin= 4.06D-08 ErrMax= 4.06D-08 EMaxC= 1.00D-01 BMatC= 1.90D-12 BMatP= 6.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.814D-05 0.229D-04 0.796D-04-0.225D-03-0.618D-03-0.162D-02 Coeff-Com: 0.672D-03 0.131D-02 0.536D-02 0.744D-02-0.892D-02-0.204D-01 Coeff-Com: -0.920D-01-0.190D-01 0.164D+00 0.410D+00 0.554D+00 Coeff: 0.814D-05 0.229D-04 0.796D-04-0.225D-03-0.618D-03-0.162D-02 Coeff: 0.672D-03 0.131D-02 0.536D-02 0.744D-02-0.892D-02-0.204D-01 Coeff: -0.920D-01-0.190D-01 0.164D+00 0.410D+00 0.554D+00 Gap= 0.058 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=2.10D-08 MaxDP=8.27D-07 DE=-2.73D-12 OVMax= 3.28D-06 Cycle 18 Pass 1 IDiag 1: E= -1486.52990227475 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.60D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1486.52990227475 IErMin=18 ErrMin= 1.60D-08 ErrMax= 1.60D-08 EMaxC= 1.00D-01 BMatC= 3.31D-13 BMatP= 1.90D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.537D-05 0.775D-05 0.171D-04 0.914D-04-0.773D-04-0.466D-03 Coeff-Com: -0.346D-03-0.179D-02 0.857D-03 0.637D-02 0.126D-01 0.501D-02 Coeff-Com: -0.328D-01-0.424D-01-0.811D-01 0.101D+00 0.331D+00 0.701D+00 Coeff: 0.537D-05 0.775D-05 0.171D-04 0.914D-04-0.773D-04-0.466D-03 Coeff: -0.346D-03-0.179D-02 0.857D-03 0.637D-02 0.126D-01 0.501D-02 Coeff: -0.328D-01-0.424D-01-0.811D-01 0.101D+00 0.331D+00 0.701D+00 Gap= 0.058 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=3.62D-07 DE=-3.64D-12 OVMax= 1.88D-06 Cycle 19 Pass 1 IDiag 1: E= -1486.52990227475 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 5.38D-09 at cycle 19 NSaved= 19. NSaved=19 IEnMin=18 EnMin= -1486.52990227475 IErMin=19 ErrMin= 5.38D-09 ErrMax= 5.38D-09 EMaxC= 1.00D-01 BMatC= 4.34D-14 BMatP= 3.31D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.710D-06-0.621D-06-0.104D-04 0.431D-04 0.106D-03 0.180D-03 Coeff-Com: -0.548D-04-0.522D-03-0.741D-03-0.297D-04 0.433D-02 0.281D-02 Coeff-Com: 0.752D-02-0.901D-02-0.264D-01-0.531D-01-0.594D-01 0.148D+00 Coeff-Com: 0.986D+00 Coeff: -0.710D-06-0.621D-06-0.104D-04 0.431D-04 0.106D-03 0.180D-03 Coeff: -0.548D-04-0.522D-03-0.741D-03-0.297D-04 0.433D-02 0.281D-02 Coeff: 0.752D-02-0.901D-02-0.264D-01-0.531D-01-0.594D-01 0.148D+00 Coeff: 0.986D+00 Gap= 0.058 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=5.34D-09 MaxDP=9.85D-08 DE= 2.73D-12 OVMax= 9.74D-07 SCF Done: E(UB+HF-LYP) = -1486.52990227 A.U. after 19 cycles Convg = 0.5341D-08 -V/T = 2.4791 S**2 = 0.7550 KE= 1.005020338979D+03 PE=-7.028831822655D+03 EE= 2.837486088448D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 Leave Link 502 at Sun Apr 13 00:32:27 2008, MaxMem= 1258291200 cpu: 197.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 172 NBasis= 172 NAE= 74 NBE= 73 NFC= 0 NFV= 0 NROrb= 172 NOA= 74 NOB= 73 NVA= 98 NVB= 99 **** Warning!!: The smallest alpha delta epsilon is 0.57725211D-01 Leave Link 801 at Sun Apr 13 00:32:27 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2200 LenP2D= 9508. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 1101 at Sun Apr 13 00:32:34 2008, MaxMem= 1258291200 cpu: 18.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 9. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Apr 13 00:32:35 2008, MaxMem= 1258291200 cpu: 0.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 9. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1258291126. G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sun Apr 13 00:33:53 2008, MaxMem= 1258291200 cpu: 288.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1258291126 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 303287223. 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. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 3 vectors were produced by pass 17. 2 vectors were produced by pass 18. Inv2: IOpt= 1 Iter= 1 AM= 1.26D-15 Conv= 1.00D-12. Inverted reduced A of dimension 56 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.251231D+03 2 -0.136309D+02 0.243344D+03 3 0.231404D+02 0.274807D+02 0.251003D+03 Isotropic polarizability for W= 0.000000 248.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Apr 13 00:35:18 2008, MaxMem= 1258291200 cpu: 303.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19547 -10.28237 -4.32580 -4.32476 -4.31704 Alpha occ. eigenvalues -- -4.30814 -4.29917 -4.29840 -4.28623 -2.83596 Alpha occ. eigenvalues -- -2.83480 -2.83118 -2.83087 -2.83019 -2.82963 Alpha occ. eigenvalues -- -2.82484 -2.82450 -2.82344 -2.81661 -2.81577 Alpha occ. eigenvalues -- -2.81434 -2.80843 -2.80767 -2.80601 -2.80530 Alpha occ. eigenvalues -- -2.80456 -2.80385 -2.79579 -2.79300 -2.79220 Alpha occ. eigenvalues -- -1.09653 -0.55537 -0.44276 -0.43926 -0.41449 Alpha occ. eigenvalues -- -0.36634 -0.34027 -0.33901 -0.32872 -0.32218 Alpha occ. eigenvalues -- -0.32054 -0.32025 -0.31506 -0.31407 -0.31141 Alpha occ. eigenvalues -- -0.30431 -0.30359 -0.30061 -0.29996 -0.29817 Alpha occ. eigenvalues -- -0.29653 -0.28836 -0.28599 -0.28329 -0.28219 Alpha occ. eigenvalues -- -0.27975 -0.27677 -0.27628 -0.27556 -0.27539 Alpha occ. eigenvalues -- -0.27471 -0.27148 -0.27079 -0.26582 -0.26538 Alpha occ. eigenvalues -- -0.26404 -0.26361 -0.26338 -0.26182 -0.25874 Alpha occ. eigenvalues -- -0.25243 -0.21918 -0.20601 -0.15284 Alpha virt. eigenvalues -- -0.09512 -0.09003 -0.08423 -0.06075 -0.06042 Alpha virt. eigenvalues -- -0.02888 -0.01778 -0.01380 -0.01343 0.00962 Alpha virt. eigenvalues -- 0.01378 0.02299 0.02633 0.02988 0.03478 Alpha virt. eigenvalues -- 0.03665 0.03942 0.04484 0.04818 0.05279 Alpha virt. eigenvalues -- 0.05603 0.05774 0.06917 0.07148 0.07342 Alpha virt. eigenvalues -- 0.07656 0.07970 0.08364 0.08979 0.09967 Alpha virt. eigenvalues -- 0.10400 0.10749 0.11097 0.12848 0.13772 Alpha virt. eigenvalues -- 0.14997 0.18855 0.21637 0.22306 0.22420 Alpha virt. eigenvalues -- 0.22979 0.23833 0.26084 0.26328 0.27565 Alpha virt. eigenvalues -- 0.29360 0.29753 0.30684 0.41501 0.41771 Alpha virt. eigenvalues -- 0.52951 0.62624 0.63976 0.65153 0.66064 Alpha virt. eigenvalues -- 0.66160 0.69799 0.70813 0.71161 0.74941 Alpha virt. eigenvalues -- 0.75828 0.78287 0.80639 0.81408 0.83280 Alpha virt. eigenvalues -- 0.85486 0.86102 0.86960 0.87507 0.87795 Alpha virt. eigenvalues -- 0.89723 0.94862 0.96787 0.98820 0.99406 Alpha virt. eigenvalues -- 1.04076 1.05019 1.06985 1.10430 1.17588 Alpha virt. eigenvalues -- 1.17745 1.18618 1.21543 1.25538 1.25993 Alpha virt. eigenvalues -- 1.28054 1.29092 1.29730 1.31887 1.32536 Alpha virt. eigenvalues -- 1.60835 1.75690 1.94018 1.97154 2.13689 Alpha virt. eigenvalues -- 2.74056 3.33159 6.48732 Beta occ. eigenvalues -- -19.18727 -10.27804 -4.32543 -4.32443 -4.31685 Beta occ. eigenvalues -- -4.30770 -4.29908 -4.29832 -4.28588 -2.83517 Beta occ. eigenvalues -- -2.83401 -2.83160 -2.83066 -2.83033 -2.82937 Beta occ. eigenvalues -- -2.82457 -2.82444 -2.82313 -2.81654 -2.81512 Beta occ. eigenvalues -- -2.81365 -2.80844 -2.80771 -2.80606 -2.80537 Beta occ. eigenvalues -- -2.80442 -2.80373 -2.79574 -2.79248 -2.79163 Beta occ. eigenvalues -- -1.08060 -0.53708 -0.43405 -0.40674 -0.39905 Beta occ. eigenvalues -- -0.36551 -0.33966 -0.33794 -0.32799 -0.32086 Beta occ. eigenvalues -- -0.32022 -0.31853 -0.31453 -0.31326 -0.30922 Beta occ. eigenvalues -- -0.30353 -0.30308 -0.29985 -0.29951 -0.29604 Beta occ. eigenvalues -- -0.29556 -0.28806 -0.28477 -0.28186 -0.28154 Beta occ. eigenvalues -- -0.27926 -0.27632 -0.27584 -0.27504 -0.27446 Beta occ. eigenvalues -- -0.27418 -0.27107 -0.27025 -0.26507 -0.26485 Beta occ. eigenvalues -- -0.26387 -0.26294 -0.26230 -0.26077 -0.25841 Beta occ. eigenvalues -- -0.25083 -0.21473 -0.20477 Beta virt. eigenvalues -- -0.09370 -0.08900 -0.08683 -0.08305 -0.05664 Beta virt. eigenvalues -- -0.05135 -0.01959 -0.01696 -0.00961 -0.00648 Beta virt. eigenvalues -- 0.01206 0.01538 0.02379 0.02680 0.03076 Beta virt. eigenvalues -- 0.03518 0.03709 0.04084 0.04598 0.05010 Beta virt. eigenvalues -- 0.05352 0.05628 0.05963 0.07036 0.07166 Beta virt. eigenvalues -- 0.07522 0.07773 0.07997 0.08486 0.09072 Beta virt. eigenvalues -- 0.10077 0.10419 0.10781 0.11172 0.13026 Beta virt. eigenvalues -- 0.14468 0.15261 0.19284 0.21870 0.22405 Beta virt. eigenvalues -- 0.22563 0.23159 0.24184 0.26247 0.26488 Beta virt. eigenvalues -- 0.27751 0.29567 0.30016 0.30889 0.41995 Beta virt. eigenvalues -- 0.42937 0.53621 0.62700 0.64154 0.65926 Beta virt. eigenvalues -- 0.66293 0.66459 0.69919 0.71089 0.71973 Beta virt. eigenvalues -- 0.75238 0.76067 0.78686 0.80854 0.81577 Beta virt. eigenvalues -- 0.83589 0.85747 0.86223 0.87198 0.87964 Beta virt. eigenvalues -- 0.88102 0.89909 0.95163 0.96966 0.98970 Beta virt. eigenvalues -- 0.99524 1.04238 1.05181 1.07206 1.10618 Beta virt. eigenvalues -- 1.17766 1.17969 1.18943 1.21766 1.25780 Beta virt. eigenvalues -- 1.26149 1.28254 1.29279 1.29846 1.32126 Beta virt. eigenvalues -- 1.32716 1.60950 1.76542 1.94069 1.97371 Beta virt. eigenvalues -- 2.13774 2.74167 3.33600 6.48856 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cu 19.023256 -0.093415 0.061185 0.004269 0.067703 0.048223 2 Cu -0.093415 19.136968 -0.096825 -0.001896 -0.136694 -0.003780 3 Cu 0.061185 -0.096825 18.979496 0.049918 0.065241 0.009892 4 Cu 0.004269 -0.001896 0.049918 19.020726 -0.005264 -0.079231 5 Cu 0.067703 -0.136694 0.065241 -0.005264 18.901297 -0.008910 6 Cu 0.048223 -0.003780 0.009892 -0.079231 -0.008910 19.003544 7 Cu 0.005705 -0.062030 0.009343 -0.119415 0.104030 -0.120211 8 C 0.000068 -0.021244 -0.000074 0.142320 0.016038 0.140124 9 O 0.002961 -0.002158 0.003121 0.002445 -0.014739 0.002291 7 8 9 1 Cu 0.005705 0.000068 0.002961 2 Cu -0.062030 -0.021244 -0.002158 3 Cu 0.009343 -0.000074 0.003121 4 Cu -0.119415 0.142320 0.002445 5 Cu 0.104030 0.016038 -0.014739 6 Cu -0.120211 0.140124 0.002291 7 Cu 19.023070 0.026930 -0.010058 8 C 0.026930 5.310610 0.450085 9 O -0.010058 0.450085 7.729141 Mulliken atomic charges: 1 1 Cu -0.119955 2 Cu 0.281074 3 Cu -0.081296 4 Cu -0.013871 5 Cu 0.011299 6 Cu 0.008058 7 Cu 0.142637 8 C -0.064856 9 O -0.163089 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.119955 2 Cu 0.281074 3 Cu -0.081296 4 Cu -0.013871 5 Cu 0.011299 6 Cu 0.008058 7 Cu 0.142637 8 C -0.064856 9 O -0.163089 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Cu 0.087542 0.025286 0.006893 -0.048042 -0.001188 -0.005300 2 Cu 0.025286 0.033114 0.024239 -0.030734 -0.004189 -0.031280 3 Cu 0.006893 0.024239 0.085074 -0.004251 -0.000872 -0.046020 4 Cu -0.048042 -0.030734 -0.004251 0.184659 0.005769 -0.008026 5 Cu -0.001188 -0.004189 -0.000872 0.005769 -0.003556 0.005637 6 Cu -0.005300 -0.031280 -0.046020 -0.008026 0.005637 0.174505 7 Cu 0.011944 0.012810 0.011338 -0.018813 -0.000715 -0.017188 8 C -0.003257 -0.000619 -0.003468 0.063314 0.003050 0.065136 9 O 0.000822 0.001315 0.000890 -0.019939 -0.000188 -0.020269 7 8 9 1 Cu 0.011944 -0.003257 0.000822 2 Cu 0.012810 -0.000619 0.001315 3 Cu 0.011338 -0.003468 0.000890 4 Cu -0.018813 0.063314 -0.019939 5 Cu -0.000715 0.003050 -0.000188 6 Cu -0.017188 0.065136 -0.020269 7 Cu 0.007573 -0.005898 0.001564 8 C -0.005898 0.351669 -0.147083 9 O 0.001564 -0.147083 0.434086 Mulliken atomic spin densities: 1 1 Cu 0.074701 2 Cu 0.029940 3 Cu 0.073822 4 Cu 0.123937 5 Cu 0.003748 6 Cu 0.117194 7 Cu 0.002615 8 C 0.322844 9 O 0.251198 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Cu -0.063867 2 Cu 0.141578 3 Cu -0.009440 4 Cu 0.061210 5 Cu -0.012297 6 Cu 0.080126 7 Cu 0.035753 8 C 0.718817 9 O -0.951880 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.063867 2 Cu 0.141578 3 Cu -0.009440 4 Cu 0.061210 5 Cu -0.012297 6 Cu 0.080126 7 Cu 0.035753 8 C 0.718817 9 O -0.951880 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3138.5923 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0071 Y= 3.6248 Z= -2.8525 Tot= 4.6126 Quadrupole moment (field-independent basis, Debye-Ang): XX= -97.3433 YY= -115.9227 ZZ= -101.8397 XY= -1.5073 XZ= 0.3501 YZ= 9.3652 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.6920 YY= -10.8875 ZZ= 3.1955 XY= -1.5073 XZ= 0.3501 YZ= 9.3652 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -116.6993 YYY= 318.9491 ZZZ= -55.3031 XYY= -32.4513 XXY= 72.5690 XXZ= -22.3757 XZZ= -44.5636 YZZ= 98.0866 YYZ= -49.6636 XYZ= 5.6484 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1074.0097 YYYY= -2027.8064 ZZZZ= -1056.4757 XXXY= 124.7449 XXXZ= -103.3621 YYYX= 154.8995 YYYZ= 188.1022 ZZZX= -67.8353 ZZZY= 60.2033 XXYY= -443.7535 XXZZ= -335.6257 YYZZ= -510.9906 XXYZ= 23.7453 YYXZ= -37.5038 ZZXY= 58.0542 N-N= 1.699795492954D+03 E-N=-7.028831821951D+03 KE= 1.005020338979D+03 Exact polarizability: 251.231 -13.631 243.344 23.140 27.481 251.003 Approx polarizability: 531.381 -26.760 535.880 55.282 52.080 538.164 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00000 0.00252 0.00090 0.00084 2 Cu(63) 0.00000 0.00003 0.00001 0.00001 3 Cu(63) 0.00000 0.00287 0.00103 0.00096 4 Cu(63) 0.00002 0.02229 0.00795 0.00744 5 Cu(63) 0.00000 -0.00058 -0.00021 -0.00019 6 Cu(63) 0.00002 0.02271 0.00810 0.00757 7 Cu(63) 0.00000 -0.00007 -0.00003 -0.00002 8 C(13) 0.02051 23.05405 8.22626 7.69000 9 O(17) 0.07267 -44.04985 -15.71808 -14.69345 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003979 -0.015720 0.011740 2 Atom 0.004036 0.003022 -0.007057 3 Atom 0.016239 -0.017731 0.001492 4 Atom -0.048415 0.088454 -0.040039 5 Atom -0.005489 -0.014031 0.019520 6 Atom -0.072733 0.021743 0.050990 7 Atom -0.030428 0.024019 0.006409 8 Atom -0.039519 -0.130501 0.170020 9 Atom -0.072861 -0.453114 0.525975 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.004893 -0.009810 0.006956 2 Atom -0.017613 0.012240 0.014067 3 Atom 0.007289 -0.004733 0.003300 4 Atom 0.098233 -0.038830 -0.075431 5 Atom 0.033174 0.002989 -0.009924 6 Atom 0.040040 -0.026891 -0.124660 7 Atom 0.011830 0.025813 -0.011129 8 Atom 0.107041 0.259561 0.141940 9 Atom 0.305479 0.778725 0.476812 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0197 -2.787 -0.994 -0.930 -0.3098 0.9033 -0.2967 1 Cu(63) Bbb 0.0010 0.140 0.050 0.047 0.7893 0.4183 0.4494 Bcc 0.0187 2.647 0.945 0.883 -0.5301 0.0949 0.8426 Baa -0.0295 -4.181 -1.492 -1.395 -0.5271 -0.5610 0.6383 2 Cu(63) Bbb 0.0083 1.179 0.421 0.393 0.4884 0.4147 0.7678 Bcc 0.0212 3.002 1.071 1.001 -0.6954 0.7165 0.0554 Baa -0.0201 -2.840 -1.013 -0.947 -0.2174 0.9566 -0.1942 3 Cu(63) Bbb 0.0014 0.195 0.070 0.065 0.1878 0.2363 0.9534 Bcc 0.0187 2.645 0.944 0.882 0.9578 0.1708 -0.2310 Baa -0.0997 -14.117 -5.037 -4.709 0.8836 -0.4679 -0.0165 4 Cu(63) Bbb -0.0737 -10.441 -3.726 -3.483 0.1864 0.3192 0.9292 Bcc 0.1735 24.558 8.763 8.192 0.4295 0.8241 -0.3693 Baa -0.0446 -6.314 -2.253 -2.106 -0.6464 0.7489 0.1460 5 Cu(63) Bbb 0.0178 2.522 0.900 0.841 0.5224 0.2949 0.8000 Bcc 0.0268 3.792 1.353 1.265 0.5561 0.5934 -0.5819 Baa -0.0978 -13.851 -4.943 -4.620 -0.5817 0.6722 0.4580 6 Cu(63) Bbb -0.0730 -10.339 -3.689 -3.449 0.7912 0.3370 0.5103 Bcc 0.1709 24.190 8.632 8.069 -0.1887 -0.6592 0.7279 Baa -0.0472 -6.677 -2.382 -2.227 0.8616 -0.2151 -0.4598 7 Cu(63) Bbb 0.0177 2.512 0.896 0.838 0.5073 0.3986 0.7641 Bcc 0.0294 4.165 1.486 1.389 -0.0189 0.8916 -0.4525 Baa -0.2175 -29.183 -10.413 -9.734 0.8411 -0.2877 -0.4580 8 C(13) Bbb -0.1867 -25.047 -8.937 -8.355 0.0812 0.9044 -0.4190 Bcc 0.4041 54.230 19.351 18.089 0.5348 0.3152 0.7840 Baa -0.6486 46.931 16.746 15.654 0.1567 0.8746 -0.4589 9 O(17) Bbb -0.6005 43.451 15.504 14.494 0.8304 -0.3682 -0.4182 Bcc 1.2491 -90.382 -32.251 -30.148 0.5347 0.3155 0.7839 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Apr 13 00:35:19 2008, MaxMem= 1258291200 cpu: 2.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole = 2.80665477D-03 1.42611505D+00-1.12227251D+00 Polarizability= 2.51230970D+02-1.36309091D+01 2.43344271D+02 2.31403623D+01 2.74806999D+01 2.51003218D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000001024 0.000041838 0.000008429 2 29 0.000123497 0.000039112 -0.000228946 3 29 0.000007919 -0.000035926 0.000102826 4 29 -0.000028607 -0.000012111 -0.000262612 5 29 0.000090820 0.000019859 -0.000032546 6 29 0.000021375 0.000160966 0.000268771 7 29 -0.000056863 -0.000046776 -0.000193350 8 6 -0.000074679 0.001496810 -0.000942929 9 8 -0.000082437 -0.001663772 0.001280357 ------------------------------------------------------------------- Cartesian Forces: Max 0.001663772 RMS 0.000539320 Leave Link 716 at Sun Apr 13 00:35:19 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Leave Link 106 at Sun Apr 13 00:35:19 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 172 basis functions, 421 primitive gaussians, 186 cartesian basis functions 74 alpha electrons 73 beta electrons nuclear repulsion energy 1699.7343461298 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= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Apr 13 00:35:20 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= 2211 NPrTT= 12428 LenC2= 2200 LenP2D= 9508. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 172 RedAO= T NBF= 172 NBsUse= 172 1.00D-06 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 555 NPtTot= 95048 NUsed= 98970 NTot= 99002 NSgBfM= 186 186 186 186. Leave Link 302 at Sun Apr 13 00:35:23 2008, MaxMem= 1258291200 cpu: 7.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 1699.6731993060 hartrees. Leave Link 303 at Sun Apr 13 00:35:23 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. of initial guess= 0.7551 Leave Link 401 at Sun Apr 13 00:35:24 2008, MaxMem= 1258291200 cpu: 0.5 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 98969 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 306792928. IEnd= 239134 IEndB= 239134 NGot=1258291200 MDV= 955639203 LenX= 955639203 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= -1486.52701180246 DIIS: error= 1.33D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1486.52701180246 IErMin= 1 ErrMin= 1.33D-03 ErrMax= 1.33D-03 EMaxC= 1.00D-01 BMatC= 3.43D-04 BMatP= 3.43D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.33D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.053 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 GapD= 0.053 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.65D-04 MaxDP=8.99D-03 OVMax= 4.37D-02 Cycle 2 Pass 1 IDiag 1: E= -1486.52711384182 Delta-E= -0.000102039363 Rises=F Damp=T DIIS: error= 3.31D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1486.52711384182 IErMin= 2 ErrMin= 3.31D-04 ErrMax= 3.31D-04 EMaxC= 1.00D-01 BMatC= 2.60D-04 BMatP= 3.43D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.31D-03 Coeff-Com: 0.451D+00 0.549D+00 Coeff-En: 0.369D+00 0.631D+00 Coeff: 0.450D+00 0.550D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.89D-04 MaxDP=2.67D-03 DE=-1.02D-04 OVMax= 1.57D-02 Cycle 3 Pass 1 IDiag 1: E= -1486.52740500362 Delta-E= -0.000291161796 Rises=F Damp=F DIIS: error= 3.69D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1486.52740500362 IErMin= 2 ErrMin= 3.31D-04 ErrMax= 3.69D-04 EMaxC= 1.00D-01 BMatC= 2.09D-04 BMatP= 2.60D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.69D-03 Coeff-Com: 0.275D+00 0.347D+00 0.378D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.274D+00 0.346D+00 0.380D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=6.22D-05 MaxDP=9.49D-04 DE=-2.91D-04 OVMax= 3.71D-03 Cycle 4 Pass 1 IDiag 1: E= -1486.52746317016 Delta-E= -0.000058166540 Rises=F Damp=F DIIS: error= 9.31D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1486.52746317016 IErMin= 4 ErrMin= 9.31D-05 ErrMax= 9.31D-05 EMaxC= 1.00D-01 BMatC= 9.50D-06 BMatP= 2.09D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D+00 0.777D-01 0.142D+00 0.669D+00 Coeff: 0.111D+00 0.777D-01 0.142D+00 0.669D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=2.68D-05 MaxDP=7.43D-04 DE=-5.82D-05 OVMax= 2.28D-03 Cycle 5 Pass 1 IDiag 1: E= -1486.52746492559 Delta-E= -0.000001755433 Rises=F Damp=F DIIS: error= 8.09D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1486.52746492559 IErMin= 5 ErrMin= 8.09D-05 ErrMax= 8.09D-05 EMaxC= 1.00D-01 BMatC= 1.16D-05 BMatP= 9.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.351D-01-0.128D-01 0.729D-02 0.539D+00 0.432D+00 Coeff: 0.351D-01-0.128D-01 0.729D-02 0.539D+00 0.432D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.71D-05 MaxDP=3.44D-04 DE=-1.76D-06 OVMax= 1.38D-03 Cycle 6 Pass 1 IDiag 1: E= -1486.52746742842 Delta-E= -0.000002502831 Rises=F Damp=F DIIS: error= 2.19D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1486.52746742842 IErMin= 6 ErrMin= 2.19D-05 ErrMax= 2.19D-05 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 9.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.428D-02-0.204D-01-0.325D-01 0.191D+00 0.297D+00 0.561D+00 Coeff: 0.428D-02-0.204D-01-0.325D-01 0.191D+00 0.297D+00 0.561D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=9.32D-06 MaxDP=2.07D-04 DE=-2.50D-06 OVMax= 1.36D-03 Cycle 7 Pass 1 IDiag 1: E= -1486.52746796720 Delta-E= -0.000000538782 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1486.52746796720 IErMin= 7 ErrMin= 1.50D-05 ErrMax= 1.50D-05 EMaxC= 1.00D-01 BMatC= 2.45D-07 BMatP= 1.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-02-0.998D-02-0.221D-01 0.129D-01 0.995D-01 0.377D+00 Coeff-Com: 0.544D+00 Coeff: -0.163D-02-0.998D-02-0.221D-01 0.129D-01 0.995D-01 0.377D+00 Coeff: 0.544D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=6.05D-06 MaxDP=2.45D-04 DE=-5.39D-07 OVMax= 1.01D-03 Cycle 8 Pass 1 IDiag 1: E= -1486.52746819577 Delta-E= -0.000000228565 Rises=F Damp=F DIIS: error= 6.76D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1486.52746819577 IErMin= 8 ErrMin= 6.76D-06 ErrMax= 6.76D-06 EMaxC= 1.00D-01 BMatC= 6.29D-08 BMatP= 2.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-02-0.185D-02-0.298D-02-0.458D-01-0.613D-01 0.340D-01 Coeff-Com: 0.259D+00 0.820D+00 Coeff: -0.156D-02-0.185D-02-0.298D-02-0.458D-01-0.613D-01 0.340D-01 Coeff: 0.259D+00 0.820D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=6.09D-06 MaxDP=1.65D-04 DE=-2.29D-07 OVMax= 1.07D-03 Cycle 9 Pass 1 IDiag 1: E= -1486.52746833018 Delta-E= -0.000000134409 Rises=F Damp=F DIIS: error= 5.26D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1486.52746833018 IErMin= 9 ErrMin= 5.26D-06 ErrMax= 5.26D-06 EMaxC= 1.00D-01 BMatC= 4.10D-08 BMatP= 6.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.309D-03 0.237D-02 0.716D-02-0.486D-01-0.107D+00-0.135D+00 Coeff-Com: 0.929D-02 0.691D+00 0.582D+00 Coeff: -0.309D-03 0.237D-02 0.716D-02-0.486D-01-0.107D+00-0.135D+00 Coeff: 0.929D-02 0.691D+00 0.582D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=4.48D-06 MaxDP=1.12D-04 DE=-1.34D-07 OVMax= 7.95D-04 Cycle 10 Pass 1 IDiag 1: E= -1486.52746838322 Delta-E= -0.000000053042 Rises=F Damp=F DIIS: error= 2.50D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1486.52746838322 IErMin=10 ErrMin= 2.50D-06 ErrMax= 2.50D-06 EMaxC= 1.00D-01 BMatC= 1.21D-08 BMatP= 4.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.562D-03 0.218D-02 0.659D-02-0.158D-01-0.568D-01-0.121D+00 Coeff-Com: -0.926D-01 0.197D+00 0.467D+00 0.613D+00 Coeff: 0.562D-03 0.218D-02 0.659D-02-0.158D-01-0.568D-01-0.121D+00 Coeff: -0.926D-01 0.197D+00 0.467D+00 0.613D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=2.52D-06 MaxDP=6.77D-05 DE=-5.30D-08 OVMax= 4.48D-04 Cycle 11 Pass 1 IDiag 1: E= -1486.52746839625 Delta-E= -0.000000013026 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1486.52746839625 IErMin=11 ErrMin= 1.11D-06 ErrMax= 1.11D-06 EMaxC= 1.00D-01 BMatC= 1.84D-09 BMatP= 1.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.358D-03 0.708D-03 0.197D-02 0.141D-02-0.104D-01-0.397D-01 Coeff-Com: -0.520D-01-0.225D-01 0.166D+00 0.378D+00 0.576D+00 Coeff: 0.358D-03 0.708D-03 0.197D-02 0.141D-02-0.104D-01-0.397D-01 Coeff: -0.520D-01-0.225D-01 0.166D+00 0.378D+00 0.576D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=6.24D-07 MaxDP=1.66D-05 DE=-1.30D-08 OVMax= 9.99D-05 Cycle 12 Pass 1 IDiag 1: E= -1486.52746839748 Delta-E= -0.000000001234 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1486.52746839748 IErMin=12 ErrMin= 1.08D-06 ErrMax= 1.08D-06 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 1.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-03 0.740D-04-0.134D-03 0.550D-02 0.692D-02 0.181D-02 Coeff-Com: -0.186D-01-0.647D-01-0.707D-02 0.114D+00 0.513D+00 0.449D+00 Coeff: 0.168D-03 0.740D-04-0.134D-03 0.550D-02 0.692D-02 0.181D-02 Coeff: -0.186D-01-0.647D-01-0.707D-02 0.114D+00 0.513D+00 0.449D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=3.51D-07 MaxDP=1.22D-05 DE=-1.23D-09 OVMax= 5.26D-05 Cycle 13 Pass 1 IDiag 1: E= -1486.52746839810 Delta-E= -0.000000000619 Rises=F Damp=F DIIS: error= 3.80D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1486.52746839810 IErMin=13 ErrMin= 3.80D-07 ErrMax= 3.80D-07 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 1.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.252D-04-0.238D-03-0.691D-03 0.287D-02 0.768D-02 0.137D-01 Coeff-Com: -0.566D-03-0.358D-01-0.478D-01-0.341D-01 0.132D+00 0.210D+00 Coeff-Com: 0.753D+00 Coeff: -0.252D-04-0.238D-03-0.691D-03 0.287D-02 0.768D-02 0.137D-01 Coeff: -0.566D-03-0.358D-01-0.478D-01-0.341D-01 0.132D+00 0.210D+00 Coeff: 0.753D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=2.52D-07 MaxDP=8.20D-06 DE=-6.19D-10 OVMax= 3.97D-05 Cycle 14 Pass 1 IDiag 1: E= -1486.52746839830 Delta-E= -0.000000000204 Rises=F Damp=F DIIS: error= 3.04D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1486.52746839830 IErMin=14 ErrMin= 3.04D-07 ErrMax= 3.04D-07 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 1.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.686D-04-0.194D-03-0.498D-03 0.606D-03 0.412D-02 0.104D-01 Coeff-Com: 0.368D-02-0.730D-02-0.384D-01-0.665D-01-0.270D-01 0.598D-01 Coeff-Com: 0.618D+00 0.443D+00 Coeff: -0.686D-04-0.194D-03-0.498D-03 0.606D-03 0.412D-02 0.104D-01 Coeff: 0.368D-02-0.730D-02-0.384D-01-0.665D-01-0.270D-01 0.598D-01 Coeff: 0.618D+00 0.443D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=5.28D-06 DE=-2.04D-10 OVMax= 1.80D-05 Cycle 15 Pass 1 IDiag 1: E= -1486.52746839837 Delta-E= -0.000000000064 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1486.52746839837 IErMin=15 ErrMin= 1.06D-07 ErrMax= 1.06D-07 EMaxC= 1.00D-01 BMatC= 1.83D-11 BMatP= 1.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.324D-04-0.340D-04-0.284D-04-0.884D-03-0.322D-03 0.105D-02 Coeff-Com: 0.373D-02 0.106D-01-0.235D-02-0.277D-01-0.958D-01-0.581D-01 Coeff-Com: 0.755D-01 0.285D+00 0.809D+00 Coeff: -0.324D-04-0.340D-04-0.284D-04-0.884D-03-0.322D-03 0.105D-02 Coeff: 0.373D-02 0.106D-01-0.235D-02-0.277D-01-0.958D-01-0.581D-01 Coeff: 0.755D-01 0.285D+00 0.809D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=9.87D-08 MaxDP=3.95D-06 DE=-6.37D-11 OVMax= 1.51D-05 Cycle 16 Pass 1 IDiag 1: E= -1486.52746839840 Delta-E= -0.000000000032 Rises=F Damp=F DIIS: error= 5.61D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1486.52746839840 IErMin=16 ErrMin= 5.61D-08 ErrMax= 5.61D-08 EMaxC= 1.00D-01 BMatC= 6.25D-12 BMatP= 1.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.485D-05 0.148D-04 0.768D-04-0.627D-03-0.859D-03-0.147D-02 Coeff-Com: 0.203D-02 0.691D-02 0.558D-02-0.317D-02-0.483D-01-0.421D-01 Coeff-Com: -0.979D-01 0.794D-01 0.539D+00 0.561D+00 Coeff: -0.485D-05 0.148D-04 0.768D-04-0.627D-03-0.859D-03-0.147D-02 Coeff: 0.203D-02 0.691D-02 0.558D-02-0.317D-02-0.483D-01-0.421D-01 Coeff: -0.979D-01 0.794D-01 0.539D+00 0.561D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=3.67D-08 MaxDP=1.18D-06 DE=-3.23D-11 OVMax= 5.46D-06 Cycle 17 Pass 1 IDiag 1: E= -1486.52746839840 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 4.22D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1486.52746839840 IErMin=17 ErrMin= 4.22D-08 ErrMax= 4.22D-08 EMaxC= 1.00D-01 BMatC= 2.05D-12 BMatP= 6.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.805D-05 0.230D-04 0.781D-04-0.259D-03-0.619D-03-0.148D-02 Coeff-Com: 0.558D-03 0.205D-02 0.500D-02 0.573D-02-0.124D-01-0.176D-01 Coeff-Com: -0.931D-01-0.153D-01 0.173D+00 0.424D+00 0.530D+00 Coeff: 0.805D-05 0.230D-04 0.781D-04-0.259D-03-0.619D-03-0.148D-02 Coeff: 0.558D-03 0.205D-02 0.500D-02 0.573D-02-0.124D-01-0.176D-01 Coeff: -0.931D-01-0.153D-01 0.173D+00 0.424D+00 0.530D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=2.02D-08 MaxDP=8.44D-07 DE=-3.64D-12 OVMax= 3.11D-06 Cycle 18 Pass 1 IDiag 1: E= -1486.52746839840 Delta-E= 0.000000000004 Rises=F Damp=F DIIS: error= 1.41D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -1486.52746839840 IErMin=18 ErrMin= 1.41D-08 ErrMax= 1.41D-08 EMaxC= 1.00D-01 BMatC= 3.42D-13 BMatP= 2.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.568D-05 0.779D-05 0.169D-04 0.875D-04-0.731D-04-0.404D-03 Coeff-Com: -0.359D-03-0.165D-02 0.999D-03 0.591D-02 0.119D-01 0.605D-02 Coeff-Com: -0.324D-01-0.427D-01-0.772D-01 0.912D-01 0.316D+00 0.723D+00 Coeff: 0.568D-05 0.779D-05 0.169D-04 0.875D-04-0.731D-04-0.404D-03 Coeff: -0.359D-03-0.165D-02 0.999D-03 0.591D-02 0.119D-01 0.605D-02 Coeff: -0.324D-01-0.427D-01-0.772D-01 0.912D-01 0.316D+00 0.723D+00 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=4.06D-07 DE= 3.64D-12 OVMax= 2.00D-06 Cycle 19 Pass 1 IDiag 1: E= -1486.52746839840 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 6.10D-09 at cycle 19 NSaved= 19. NSaved=19 IEnMin=17 EnMin= -1486.52746839840 IErMin=19 ErrMin= 6.10D-09 ErrMax= 6.10D-09 EMaxC= 1.00D-01 BMatC= 3.89D-14 BMatP= 3.42D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-05-0.203D-05-0.144D-04 0.351D-04 0.136D-03 0.250D-03 Coeff-Com: 0.230D-04-0.424D-03-0.830D-03-0.872D-03 0.329D-02 0.164D-02 Coeff-Com: 0.131D-01-0.237D-02-0.170D-01-0.757D-01-0.110D+00 0.112D-01 Coeff-Com: 0.118D+01 Coeff: -0.192D-05-0.203D-05-0.144D-04 0.351D-04 0.136D-03 0.250D-03 Coeff: 0.230D-04-0.424D-03-0.830D-03-0.872D-03 0.329D-02 0.164D-02 Coeff: 0.131D-01-0.237D-02-0.170D-01-0.757D-01-0.110D+00 0.112D-01 Coeff: 0.118D+01 Gap= 0.055 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=6.88D-09 MaxDP=1.45D-07 DE=-3.64D-12 OVMax= 1.30D-06 SCF Done: E(UB+HF-LYP) = -1486.52746840 A.U. after 19 cycles Convg = 0.6880D-08 -V/T = 2.4791 S**2 = 0.7552 KE= 1.005003087218D+03 PE=-7.028603974329D+03 EE= 2.837400219406D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7552, after 0.7500 Leave Link 502 at Sun Apr 13 00:36:21 2008, MaxMem= 1258291200 cpu: 197.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 172 NBasis= 172 NAE= 74 NBE= 73 NFC= 0 NFV= 0 NROrb= 172 NOA= 74 NOB= 73 NVA= 98 NVB= 99 **** Warning!!: The smallest alpha delta epsilon is 0.55405555D-01 Leave Link 801 at Sun Apr 13 00:36:21 2008, MaxMem= 1258291200 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1101.exe) Using compressed storage, NAtomX= 9. Will process 10 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 12428 LenC2= 2200 LenP2D= 9508. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 1101 at Sun Apr 13 00:36:28 2008, MaxMem= 1258291200 cpu: 18.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 9. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Apr 13 00:36:28 2008, MaxMem= 1258291200 cpu: 0.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 9. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1258291126. G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. 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. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sun Apr 13 00:37:44 2008, MaxMem= 1258291200 cpu: 288.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l1002.exe) Minotr: UHF wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1258291126 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 303287223. 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. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 3 vectors were produced by pass 17. 2 vectors were produced by pass 18. Inv2: IOpt= 1 Iter= 1 AM= 1.42D-15 Conv= 1.00D-12. Inverted reduced A of dimension 56 with in-core refinement. FullF1: Do perturbations 1 to 3. SCF Polarizability for W= 0.000000: 1 2 3 1 0.255948D+03 2 -0.179812D+02 0.240529D+03 3 0.271343D+02 0.191977D+02 0.259449D+03 Isotropic polarizability for W= 0.000000 251.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Apr 13 00:39:13 2008, MaxMem= 1258291200 cpu: 318.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19423 -10.28097 -4.32509 -4.32474 -4.31776 Alpha occ. eigenvalues -- -4.30773 -4.29872 -4.29848 -4.28668 -2.83525 Alpha occ. eigenvalues -- -2.83475 -2.83063 -2.83022 -2.83012 -2.82949 Alpha occ. eigenvalues -- -2.82550 -2.82526 -2.82409 -2.81619 -2.81542 Alpha occ. eigenvalues -- -2.81399 -2.80799 -2.80775 -2.80562 -2.80527 Alpha occ. eigenvalues -- -2.80419 -2.80389 -2.79627 -2.79342 -2.79257 Alpha occ. eigenvalues -- -1.09449 -0.55310 -0.44069 -0.43665 -0.41191 Alpha occ. eigenvalues -- -0.36630 -0.34034 -0.33896 -0.32867 -0.32190 Alpha occ. eigenvalues -- -0.32054 -0.32039 -0.31474 -0.31386 -0.31108 Alpha occ. eigenvalues -- -0.30445 -0.30342 -0.30032 -0.30008 -0.29780 Alpha occ. eigenvalues -- -0.29647 -0.28812 -0.28582 -0.28315 -0.28200 Alpha occ. eigenvalues -- -0.27974 -0.27658 -0.27613 -0.27549 -0.27519 Alpha occ. eigenvalues -- -0.27450 -0.27140 -0.27066 -0.26565 -0.26558 Alpha occ. eigenvalues -- -0.26425 -0.26386 -0.26373 -0.26205 -0.25878 Alpha occ. eigenvalues -- -0.25249 -0.21885 -0.20638 -0.15110 Alpha virt. eigenvalues -- -0.09570 -0.09006 -0.08395 -0.06195 -0.06038 Alpha virt. eigenvalues -- -0.03070 -0.01727 -0.01278 -0.01190 0.00660 Alpha virt. eigenvalues -- 0.01256 0.01510 0.02939 0.03027 0.03253 Alpha virt. eigenvalues -- 0.03867 0.04213 0.04378 0.04612 0.05478 Alpha virt. eigenvalues -- 0.05702 0.05970 0.06571 0.06908 0.07322 Alpha virt. eigenvalues -- 0.07735 0.08114 0.08159 0.09051 0.10181 Alpha virt. eigenvalues -- 0.10301 0.10744 0.11128 0.12917 0.13838 Alpha virt. eigenvalues -- 0.14979 0.18851 0.21740 0.22333 0.22529 Alpha virt. eigenvalues -- 0.23023 0.23888 0.26064 0.26280 0.27554 Alpha virt. eigenvalues -- 0.29489 0.29882 0.30652 0.41770 0.42042 Alpha virt. eigenvalues -- 0.53242 0.62608 0.64003 0.65365 0.66229 Alpha virt. eigenvalues -- 0.66366 0.69822 0.70924 0.71315 0.74970 Alpha virt. eigenvalues -- 0.76027 0.78315 0.80641 0.81536 0.83305 Alpha virt. eigenvalues -- 0.85609 0.86099 0.86965 0.87663 0.87831 Alpha virt. eigenvalues -- 0.89787 0.94899 0.96771 0.98814 0.99414 Alpha virt. eigenvalues -- 1.04102 1.04997 1.07011 1.10491 1.17607 Alpha virt. eigenvalues -- 1.17733 1.18643 1.21583 1.25561 1.25972 Alpha virt. eigenvalues -- 1.28046 1.29063 1.29724 1.31892 1.32553 Alpha virt. eigenvalues -- 1.60759 1.75974 1.94160 1.97203 2.13395 Alpha virt. eigenvalues -- 2.73983 3.33354 6.48720 Beta occ. eigenvalues -- -19.18604 -10.27682 -4.32490 -4.32425 -4.31754 Beta occ. eigenvalues -- -4.30729 -4.29866 -4.29839 -4.28633 -2.83471 Beta occ. eigenvalues -- -2.83379 -2.83113 -2.83041 -2.82989 -2.82917 Beta occ. eigenvalues -- -2.82533 -2.82506 -2.82375 -2.81612 -2.81478 Beta occ. eigenvalues -- -2.81328 -2.80801 -2.80778 -2.80567 -2.80532 Beta occ. eigenvalues -- -2.80409 -2.80374 -2.79620 -2.79291 -2.79201 Beta occ. eigenvalues -- -1.07865 -0.53517 -0.43204 -0.40424 -0.39701 Beta occ. eigenvalues -- -0.36546 -0.33975 -0.33789 -0.32796 -0.32082 Beta occ. eigenvalues -- -0.32007 -0.31871 -0.31420 -0.31306 -0.30888 Beta occ. eigenvalues -- -0.30351 -0.30307 -0.29966 -0.29953 -0.29590 Beta occ. eigenvalues -- -0.29524 -0.28783 -0.28451 -0.28179 -0.28141 Beta occ. eigenvalues -- -0.27922 -0.27621 -0.27568 -0.27481 -0.27426 Beta occ. eigenvalues -- -0.27403 -0.27098 -0.27012 -0.26522 -0.26472 Beta occ. eigenvalues -- -0.26409 -0.26328 -0.26256 -0.26098 -0.25847 Beta occ. eigenvalues -- -0.25084 -0.21447 -0.20515 Beta virt. eigenvalues -- -0.09429 -0.08854 -0.08633 -0.08308 -0.05797 Beta virt. eigenvalues -- -0.05124 -0.02091 -0.01672 -0.00865 -0.00476 Beta virt. eigenvalues -- 0.00923 0.01402 0.01584 0.03010 0.03060 Beta virt. eigenvalues -- 0.03294 0.03937 0.04324 0.04521 0.04904 Beta virt. eigenvalues -- 0.05569 0.05757 0.06042 0.06658 0.06925 Beta virt. eigenvalues -- 0.07487 0.07870 0.08143 0.08337 0.09149 Beta virt. eigenvalues -- 0.10241 0.10336 0.10785 0.11199 0.13079 Beta virt. eigenvalues -- 0.14512 0.15276 0.19302 0.21976 0.22438 Beta virt. eigenvalues -- 0.22669 0.23195 0.24247 0.26248 0.26448 Beta virt. eigenvalues -- 0.27743 0.29700 0.30140 0.30849 0.42262 Beta virt. eigenvalues -- 0.43153 0.53905 0.62685 0.64174 0.66098 Beta virt. eigenvalues -- 0.66441 0.66676 0.69945 0.71189 0.72123 Beta virt. eigenvalues -- 0.75276 0.76273 0.78729 0.80855 0.81701 Beta virt. eigenvalues -- 0.83617 0.85879 0.86208 0.87214 0.87994 Beta virt. eigenvalues -- 0.88259 0.89973 0.95205 0.96952 0.98966 Beta virt. eigenvalues -- 0.99533 1.04266 1.05161 1.07233 1.10680 Beta virt. eigenvalues -- 1.17738 1.18006 1.18970 1.21808 1.25806 Beta virt. eigenvalues -- 1.26130 1.28250 1.29253 1.29842 1.32135 Beta virt. eigenvalues -- 1.32733 1.60876 1.76823 1.94214 1.97421 Beta virt. eigenvalues -- 2.13480 2.74095 3.33788 6.48844 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cu 18.980082 -0.100734 0.060895 0.017324 0.067202 0.047794 2 Cu -0.100734 19.165617 -0.094180 -0.001292 -0.141575 -0.011534 3 Cu 0.060895 -0.094180 19.027987 0.051053 0.067489 -0.000993 4 Cu 0.017324 -0.001292 0.051053 18.981281 -0.006693 -0.076574 5 Cu 0.067202 -0.141575 0.067489 -0.006693 18.927647 -0.008548 6 Cu 0.047794 -0.011534 -0.000993 -0.076574 -0.008548 19.037277 7 Cu 0.006332 -0.062704 0.009168 -0.118839 0.104293 -0.116706 8 C 0.000503 -0.019826 0.000631 0.138457 0.018245 0.138064 9 O 0.002966 -0.002294 0.002972 0.002608 -0.014885 0.003337 7 8 9 1 Cu 0.006332 0.000503 0.002966 2 Cu -0.062704 -0.019826 -0.002294 3 Cu 0.009168 0.000631 0.002972 4 Cu -0.118839 0.138457 0.002608 5 Cu 0.104293 0.018245 -0.014885 6 Cu -0.116706 0.138064 0.003337 7 Cu 19.000536 0.025432 -0.009828 8 C 0.025432 5.307626 0.452690 9 O -0.009828 0.452690 7.711449 Mulliken atomic charges: 1 1 Cu -0.082364 2 Cu 0.268523 3 Cu -0.125022 4 Cu 0.012677 5 Cu -0.013176 6 Cu -0.012117 7 Cu 0.162316 8 C -0.061822 9 O -0.149015 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu -0.082364 2 Cu 0.268523 3 Cu -0.125022 4 Cu 0.012677 5 Cu -0.013176 6 Cu -0.012117 7 Cu 0.162316 8 C -0.061822 9 O -0.149015 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Cu 0.069475 0.020889 0.006604 -0.039304 -0.001003 -0.004555 2 Cu 0.020889 0.034315 0.029354 -0.028817 -0.004938 -0.034265 3 Cu 0.006604 0.029354 0.105295 -0.004953 -0.001358 -0.050946 4 Cu -0.039304 -0.028817 -0.004953 0.170561 0.006410 -0.009654 5 Cu -0.001003 -0.004938 -0.001358 0.006410 -0.003131 0.006725 6 Cu -0.004555 -0.034265 -0.050946 -0.009654 0.006725 0.191763 7 Cu 0.010057 0.012535 0.011711 -0.017807 -0.000810 -0.016378 8 C -0.002809 -0.000779 -0.002883 0.063418 0.003147 0.062349 9 O 0.000736 0.001339 0.000699 -0.018665 -0.000227 -0.020642 7 8 9 1 Cu 0.010057 -0.002809 0.000736 2 Cu 0.012535 -0.000779 0.001339 3 Cu 0.011711 -0.002883 0.000699 4 Cu -0.017807 0.063418 -0.018665 5 Cu -0.000810 0.003147 -0.000227 6 Cu -0.016378 0.062349 -0.020642 7 Cu 0.007826 -0.005698 0.001509 8 C -0.005698 0.338662 -0.143897 9 O 0.001509 -0.143897 0.431039 Mulliken atomic spin densities: 1 1 Cu 0.060091 2 Cu 0.029634 3 Cu 0.093524 4 Cu 0.121190 5 Cu 0.004816 6 Cu 0.124398 7 Cu 0.002946 8 C 0.311510 9 O 0.251892 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 Cu 0.000302 2 Cu 0.126380 3 Cu -0.085032 4 Cu 0.079866 5 Cu -0.042022 6 Cu 0.070506 7 Cu 0.055732 8 C 0.757995 9 O -0.963728 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.000302 2 Cu 0.126380 3 Cu -0.085032 4 Cu 0.079866 5 Cu -0.042022 6 Cu 0.070506 7 Cu 0.055732 8 C 0.757995 9 O -0.963728 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3138.6178 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2468 Y= 3.8509 Z= -0.4077 Tot= 3.8803 Quadrupole moment (field-independent basis, Debye-Ang): XX= -98.2897 YY= -114.9985 ZZ= -101.8518 XY= -1.0243 XZ= 1.0053 YZ= 8.4414 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7570 YY= -9.9519 ZZ= 3.1949 XY= -1.0243 XZ= 1.0053 YZ= 8.4414 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -116.9038 YYY= 318.4369 ZZZ= -35.6801 XYY= -31.8873 XXY= 74.5470 XXZ= -13.9030 XZZ= -41.4939 YZZ= 100.0344 YYZ= -40.7160 XYZ= 4.6203 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1088.3478 YYYY= -2009.1848 ZZZZ= -1057.2692 XXXY= 130.3239 XXXZ= -96.6139 YYYX= 157.8428 YYYZ= 174.8217 ZZZX= -64.4046 ZZZY= 57.3165 XXYY= -446.2616 XXZZ= -341.9809 YYZZ= -505.1344 XXYZ= 19.9761 YYXZ= -32.7619 ZZXY= 61.2304 N-N= 1.699673199306D+03 E-N=-7.028603974969D+03 KE= 1.005003087218D+03 Exact polarizability: 255.948 -17.981 240.529 27.134 19.198 259.449 Approx polarizability: 538.386 -36.325 529.661 64.082 31.854 556.918 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cu(63) 0.00000 0.00229 0.00082 0.00076 2 Cu(63) 0.00000 0.00004 0.00002 0.00001 3 Cu(63) 0.00000 0.00324 0.00116 0.00108 4 Cu(63) 0.00002 0.02359 0.00842 0.00787 5 Cu(63) 0.00000 -0.00057 -0.00020 -0.00019 6 Cu(63) 0.00002 0.02397 0.00855 0.00799 7 Cu(63) 0.00000 -0.00010 -0.00004 -0.00003 8 C(13) 0.01957 21.99512 7.84840 7.33678 9 O(17) 0.07215 -43.73723 -15.60653 -14.58917 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.005130 -0.012810 0.007680 2 Atom 0.004314 0.002194 -0.006508 3 Atom 0.019097 -0.018637 -0.000460 4 Atom -0.050957 0.099249 -0.048292 5 Atom -0.004538 -0.015593 0.020132 6 Atom -0.059363 0.018600 0.040763 7 Atom -0.029888 0.026294 0.003594 8 Atom -0.028740 -0.118623 0.147363 9 Atom -0.046121 -0.450035 0.496156 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.006160 -0.007222 0.006458 2 Atom -0.019288 0.015086 0.011605 3 Atom 0.009967 -0.005668 0.004068 4 Atom 0.106483 -0.036271 -0.075455 5 Atom 0.032371 0.003210 -0.010804 6 Atom 0.039739 -0.030229 -0.109526 7 Atom 0.012676 0.025808 -0.009560 8 Atom 0.112391 0.252420 0.140654 9 Atom 0.313566 0.784081 0.473075 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0176 -2.487 -0.888 -0.830 -0.3423 0.8821 -0.3235 1 Cu(63) Bbb 0.0038 0.536 0.191 0.179 0.7057 0.4687 0.5313 Bcc 0.0138 1.952 0.696 0.651 -0.6203 0.0465 0.7830 Baa -0.0307 -4.353 -1.553 -1.452 -0.5664 -0.5484 0.6151 2 Cu(63) Bbb 0.0077 1.096 0.391 0.366 0.3078 0.5517 0.7752 Bcc 0.0230 3.257 1.162 1.086 0.7645 -0.6284 0.1437 Baa -0.0224 -3.174 -1.133 -1.059 -0.2575 0.9360 -0.2399 3 Cu(63) Bbb -0.0001 -0.009 -0.003 -0.003 0.1351 0.2807 0.9503 Bcc 0.0225 3.184 1.136 1.062 0.9568 0.2122 -0.1987 Baa -0.1064 -15.059 -5.373 -5.023 0.8727 -0.4815 -0.0806 4 Cu(63) Bbb -0.0782 -11.067 -3.949 -3.692 0.2304 0.2605 0.9376 Bcc 0.1845 26.126 9.322 8.715 0.4305 0.8368 -0.3383 Baa -0.0446 -6.309 -2.251 -2.104 -0.6286 0.7615 0.1584 5 Cu(63) Bbb 0.0178 2.520 0.899 0.840 0.5900 0.3342 0.7350 Bcc 0.0268 3.789 1.352 1.264 -0.5067 -0.5554 0.6593 Baa -0.0858 -12.146 -4.334 -4.051 -0.5018 0.7098 0.4944 6 Cu(63) Bbb -0.0654 -9.264 -3.306 -3.090 0.8346 0.2471 0.4924 Bcc 0.1512 21.410 7.640 7.142 -0.2273 -0.6597 0.7163 Baa -0.0473 -6.692 -2.388 -2.232 0.8557 -0.2090 -0.4735 7 Cu(63) Bbb 0.0172 2.435 0.869 0.812 0.5092 0.1758 0.8425 Bcc 0.0301 4.257 1.519 1.420 0.0928 0.9620 -0.2569 Baa -0.2112 -28.343 -10.113 -9.454 0.8317 -0.2973 -0.4689 8 C(13) Bbb -0.1790 -24.015 -8.569 -8.011 0.0714 0.8947 -0.4409 Bcc 0.3902 52.358 18.683 17.465 0.5506 0.3332 0.7654 Baa -0.6475 46.855 16.719 15.629 0.1473 0.8742 -0.4626 9 O(17) Bbb -0.5970 43.200 15.415 14.410 0.8237 -0.3673 -0.4319 Bcc 1.2446 -90.055 -32.134 -30.039 0.5475 0.3175 0.7743 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Apr 13 00:39:14 2008, MaxMem= 1258291200 cpu: 2.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Use density number 0. Dipole = 9.71072037D-02 1.51505052D+00-1.60389829D-01 Polarizability= 2.55947879D+02-1.79811504D+01 2.40528540D+02 2.71342814D+01 1.91976963D+01 2.59449129D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000060830 -0.000043151 -0.000037390 2 29 -0.000126389 -0.000008672 0.000164678 3 29 0.000045894 0.000129942 -0.000135425 4 29 -0.000032428 -0.000075497 0.000237902 5 29 -0.000032643 -0.000055044 -0.000149748 6 29 -0.000079453 -0.000168030 -0.000196473 7 29 -0.000044695 0.000109753 0.000250691 8 6 0.000460357 -0.001634618 0.001275707 9 8 -0.000129814 0.001745317 -0.001409942 ------------------------------------------------------------------- Cartesian Forces: Max 0.001745317 RMS 0.000605212 Leave Link 716 at Sun Apr 13 00:39:14 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Max difference between analytic and numerical Dipole moment IMax= 2 EMax= 1.82D-03 Max difference between off-diagonal Polarizability IMax= 2 JMax= 3 EMax= 2.52D-01 Max difference between analytic and numerical Polarizability IMax= 6 EMax= 3.41D-01 Max difference between off-diagonal HyperPolarizability IMax= 2 JMax= 2 KMax= 3 EMax= 6.67D+01 Final packed hyperpolarizability: K= 1 block: 1 1 -0.312664D+03 K= 2 block: 1 2 1 0.987095D+03 2 0.693554D+03 0.310232D+04 K= 3 block: 1 2 3 1 -0.124887D+04 2 0.114989D+04 0.789462D+03 3 -0.105487D+04 0.218808D+04 -0.223469D+04 Max difference between off-diagonal Polar Derivs IMax= 2 JMax= 3 KMax= 23 EMax= 1.52D+00 Leave Link 106 at Sun Apr 13 00:39:14 2008, MaxMem= 1258291200 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l716.exe) Dipole = 4.80825593D-02 1.47446393D+00-6.45292637D-01 Polarizability= 2.53206973D+02-1.55810708D+01 2.41425988D+02 2.48584499D+01 2.36171587D+01 2.54162154D+02 HyperPolar =-3.12663903D+02 9.87095237D+02 6.93553650D+02 3.10231547D+03-1.24887074D+03 1.14988907D+03 7.89462286D+02-1.05486954D+03 2.18807907D+03 -2.23469174D+03 Full mass-weighted force constant matrix: Low frequencies --- -37.4607 -3.4212 -0.0002 0.0002 0.0003 1.4248 Low frequencies --- 5.8103 42.5675 52.3209 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 32.8465326 19.4845509 44.6648063 Diagonal vibrational hyperpolarizability: 445.3252988 -320.0040496 5169.3411737 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -37.4537 42.5396 52.3180 Red. masses -- 34.1433 19.5522 52.6871 Frc consts -- 0.0282 0.0208 0.0850 IR Inten -- 1.5283 1.6490 0.3781 Raman Activ -- 206.7587 2.5544 55.5227 Depolar (P) -- 0.7473 0.7455 0.7481 Depolar (U) -- 0.8554 0.8542 0.8559 Atom AN X Y Z X Y Z X Y Z 1 29 0.15 0.17 -0.10 0.01 0.03 0.00 -0.15 0.17 0.17 2 29 0.02 0.00 0.02 0.04 -0.05 -0.01 0.19 0.12 0.30 3 29 -0.11 -0.14 0.20 0.00 0.02 -0.03 0.26 -0.15 -0.01 4 29 -0.34 -0.03 0.03 -0.10 0.03 0.06 -0.09 0.07 0.06 5 29 0.08 0.04 0.11 -0.06 -0.11 0.08 -0.35 -0.19 -0.52 6 29 0.15 -0.09 -0.31 -0.10 0.02 0.06 0.13 -0.08 -0.03 7 29 0.10 0.07 0.14 -0.03 0.16 -0.05 -0.02 0.04 -0.04 8 6 -0.40 -0.22 -0.59 0.31 -0.17 -0.13 -0.13 -0.07 -0.17 9 8 0.07 0.04 0.08 0.73 -0.33 -0.36 0.20 0.13 0.33 4 5 6 A A A Frequencies -- 58.4056 74.8444 88.9517 Red. masses -- 57.3644 58.8333 49.4280 Frc consts -- 0.1153 0.1942 0.2304 IR Inten -- 0.0754 0.4095 0.4110 Raman Activ -- 0.4067 3.8160 2.8308 Depolar (P) -- 0.6574 0.5557 0.7467 Depolar (U) -- 0.7933 0.7144 0.8550 Atom AN X Y Z X Y Z X Y Z 1 29 -0.17 0.24 -0.18 -0.31 -0.01 0.39 -0.06 -0.03 0.36 2 29 0.12 0.00 -0.06 0.25 -0.06 -0.12 -0.17 -0.10 -0.27 3 29 0.05 0.33 0.07 -0.48 -0.10 0.16 0.28 0.15 0.00 4 29 -0.01 0.20 0.05 0.18 0.12 -0.11 -0.13 0.19 -0.33 5 29 -0.11 -0.30 0.13 0.13 -0.33 0.06 0.05 0.03 0.05 6 29 -0.07 0.09 -0.13 0.10 0.13 -0.15 -0.17 -0.35 -0.07 7 29 0.13 -0.62 0.19 0.15 0.17 -0.19 0.13 0.07 0.14 8 6 0.06 0.17 -0.10 0.02 0.16 -0.09 0.05 0.03 0.08 9 8 0.18 0.12 -0.16 -0.07 0.21 -0.03 0.27 0.17 0.42 7 8 9 A A A Frequencies -- 95.5098 100.9842 106.9805 Red. masses -- 60.3560 42.6529 58.7197 Frc consts -- 0.3244 0.2563 0.3960 IR Inten -- 0.9515 2.6140 0.4878 Raman Activ -- 13.0908 87.6675 3.6254 Depolar (P) -- 0.7500 0.7457 0.5091 Depolar (U) -- 0.8571 0.8543 0.6747 Atom AN X Y Z X Y Z X Y Z 1 29 0.30 -0.12 0.29 -0.01 0.07 -0.04 -0.15 0.07 -0.01 2 29 0.03 0.35 -0.25 0.18 0.19 0.26 0.34 -0.18 -0.08 3 29 -0.09 -0.31 -0.22 0.00 -0.19 -0.09 -0.09 0.07 0.09 4 29 -0.26 0.13 0.09 0.18 -0.14 -0.31 -0.35 -0.05 0.11 5 29 -0.28 0.08 0.09 0.03 0.07 0.20 0.38 0.26 -0.36 6 29 -0.02 0.14 0.13 -0.44 0.04 0.00 -0.29 0.03 0.29 7 29 0.33 -0.27 -0.12 0.05 -0.06 -0.01 0.19 -0.12 -0.09 8 6 0.04 0.08 0.13 -0.26 -0.12 -0.40 -0.08 -0.16 0.10 9 8 -0.07 -0.04 -0.14 0.25 0.15 0.29 -0.08 -0.16 0.12 10 11 12 A A A Frequencies -- 127.7166 128.6946 140.3362 Red. masses -- 48.0106 34.3374 54.3817 Frc consts -- 0.4614 0.3351 0.6310 IR Inten -- 1.3486 1.8402 0.5137 Raman Activ -- 9.6658 4.0552 16.9088 Depolar (P) -- 0.3685 0.4354 0.6486 Depolar (U) -- 0.5386 0.6066 0.7868 Atom AN X Y Z X Y Z X Y Z 1 29 0.29 0.04 0.17 0.07 -0.29 -0.12 -0.24 0.11 -0.05 2 29 -0.14 -0.30 0.28 0.14 0.19 0.01 -0.09 0.03 -0.12 3 29 -0.23 0.11 -0.31 -0.12 0.23 0.14 -0.04 0.20 0.03 4 29 0.06 0.15 0.26 -0.14 -0.01 -0.07 0.24 -0.31 0.30 5 29 0.09 0.07 -0.08 -0.04 -0.01 0.06 -0.29 0.21 0.09 6 29 -0.13 -0.08 -0.22 0.15 -0.07 0.03 0.00 -0.25 -0.05 7 29 -0.02 -0.12 -0.16 -0.17 -0.07 -0.23 0.43 0.08 -0.22 8 6 0.01 0.21 -0.07 0.05 -0.06 0.11 -0.16 -0.25 -0.13 9 8 0.28 0.34 0.26 0.39 0.15 0.64 0.09 -0.11 0.22 13 14 15 A A A Frequencies -- 141.9386 165.4903 195.3736 Red. masses -- 28.4302 47.8043 42.7041 Frc consts -- 0.3375 0.7714 0.9604 IR Inten -- 4.7606 1.1103 2.1100 Raman Activ -- 116.9046 17.5051 84.1357 Depolar (P) -- 0.7466 0.1584 0.7498 Depolar (U) -- 0.8549 0.2735 0.8570 Atom AN X Y Z X Y Z X Y Z 1 29 -0.09 -0.14 0.01 0.03 0.32 0.10 0.19 0.25 0.21 2 29 -0.09 -0.07 -0.21 -0.24 0.02 0.15 -0.12 -0.05 -0.17 3 29 0.06 -0.02 -0.14 -0.18 0.18 -0.25 0.17 -0.01 0.32 4 29 0.04 -0.11 0.14 -0.12 -0.22 -0.32 0.12 -0.04 0.02 5 29 0.04 -0.05 -0.05 0.10 -0.16 -0.01 0.02 0.00 0.01 6 29 0.03 0.34 0.05 0.29 0.08 0.26 -0.05 0.07 0.11 7 29 -0.02 0.02 0.18 0.12 -0.07 -0.02 -0.27 -0.17 -0.38 8 6 -0.31 -0.14 -0.49 -0.09 -0.35 0.15 -0.34 -0.20 -0.48 9 8 0.32 0.23 0.44 0.03 -0.33 0.21 -0.05 -0.04 -0.08 16 17 18 A A A Frequencies -- 208.8961 215.3541 246.0711 Red. masses -- 60.1308 60.1041 23.5527 Frc consts -- 1.5460 1.6423 0.8403 IR Inten -- 0.1300 0.2543 1.4278 Raman Activ -- 53.0482 7.9551 126.3286 Depolar (P) -- 0.0062 0.7497 0.7426 Depolar (U) -- 0.0123 0.8569 0.8523 Atom AN X Y Z X Y Z X Y Z 1 29 0.09 0.22 0.14 0.07 0.15 0.11 -0.01 -0.12 -0.04 2 29 0.20 0.41 -0.30 0.45 -0.43 -0.14 0.03 0.01 0.04 3 29 -0.16 0.07 -0.24 -0.10 0.03 -0.15 -0.07 0.07 -0.09 4 29 0.12 -0.18 0.25 0.04 -0.06 -0.18 0.09 0.27 -0.01 5 29 0.19 -0.13 -0.08 -0.41 0.34 0.14 0.00 0.00 0.00 6 29 -0.09 -0.33 -0.06 0.18 0.04 0.02 0.07 -0.19 0.24 7 29 -0.35 0.02 0.25 -0.23 -0.03 0.16 0.02 0.01 0.03 8 6 0.04 -0.15 0.06 0.10 -0.16 0.00 -0.47 -0.24 -0.66 9 8 -0.06 -0.14 0.07 -0.07 -0.09 0.10 -0.12 -0.06 -0.22 19 20 21 A A A Frequencies -- 318.2318 344.7825 1743.9192 Red. masses -- 14.1770 15.7215 13.3723 Frc consts -- 0.8459 1.1011 23.9612 IR Inten -- 4.0573 5.4271 745.8799 Raman Activ -- 8.9920 19.6088 1685.1856 Depolar (P) -- 0.1639 0.2843 0.1660 Depolar (U) -- 0.2816 0.4427 0.2848 Atom AN X Y Z X Y Z X Y Z 1 29 0.00 0.01 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 2 29 0.02 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 3 29 -0.01 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 4 29 -0.02 -0.11 -0.03 0.08 0.14 0.01 0.00 0.00 0.00 5 29 0.00 0.02 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 6 29 0.05 -0.06 0.06 -0.02 0.07 -0.13 0.00 0.00 0.00 7 29 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.61 0.57 0.23 -0.59 -0.25 0.48 0.10 0.72 -0.35 9 8 0.31 0.21 -0.29 0.10 -0.53 0.15 -0.07 -0.52 0.26 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 29 and mass 62.92960 Atom 2 has atomic number 29 and mass 62.92960 Atom 3 has atomic number 29 and mass 62.92960 Atom 4 has atomic number 29 and mass 62.92960 Atom 5 has atomic number 29 and mass 62.92960 Atom 6 has atomic number 29 and mass 62.92960 Atom 7 has atomic number 29 and mass 62.92960 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 468.50211 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 4603.714904773.198375871.06582 X -0.60230 0.50134 0.62120 Y 0.79812 0.36321 0.48071 Z 0.01537 0.78533 -0.61889 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01881 0.01815 0.01475 Rotational constants (GHZ): 0.39202 0.37810 0.30740 1 imaginary frequencies ignored. Zero-point vibrational energy 27498.2 (Joules/Mol) 6.57223 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 61.20 75.27 84.03 107.68 127.98 (Kelvin) 137.42 145.29 153.92 183.76 185.16 201.91 204.22 238.10 281.10 300.55 309.85 354.04 457.86 496.06 2509.11 Zero-point correction= 0.010474 (Hartree/Particle) Thermal correction to Energy= 0.025751 Thermal correction to Enthalpy= 0.026695 Thermal correction to Gibbs Free Energy= -0.037834 Sum of electronic and zero-point Energies= -1486.517758 Sum of electronic and thermal Energies= -1486.502481 Sum of electronic and thermal Enthalpies= -1486.501536 Sum of electronic and thermal Free Energies= -1486.566065 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 16.159 41.735 135.811 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 44.322 Rotational 0.889 2.981 33.222 Vibrational 14.381 35.773 56.890 Vibration 1 0.595 1.980 5.137 Vibration 2 0.596 1.977 4.728 Vibration 3 0.596 1.974 4.510 Vibration 4 0.599 1.966 4.022 Vibration 5 0.602 1.957 3.683 Vibration 6 0.603 1.952 3.544 Vibration 7 0.604 1.948 3.435 Vibration 8 0.606 1.944 3.323 Vibration 9 0.611 1.925 2.980 Vibration 10 0.611 1.925 2.965 Vibration 11 0.615 1.913 2.799 Vibration 12 0.615 1.911 2.778 Vibration 13 0.624 1.885 2.486 Vibration 14 0.636 1.846 2.176 Vibration 15 0.642 1.827 2.053 Vibration 16 0.645 1.818 1.998 Vibration 17 0.661 1.769 1.759 Vibration 18 0.705 1.639 1.319 Vibration 19 0.723 1.586 1.190 Q Log10(Q) Ln(Q) Total Bot 0.252453D+18 17.402180 40.070001 Total V=0 0.165825D+23 22.219649 51.162633 Vib (Bot) 0.778868D+02 1.891464 4.355256 Vib (Bot) 1 0.486280D+01 0.686887 1.581615 Vib (Bot) 2 0.395037D+01 0.596638 1.373809 Vib (Bot) 3 0.353631D+01 0.548551 1.263085 Vib (Bot) 4 0.275375D+01 0.439924 1.012964 Vib (Bot) 5 0.231184D+01 0.363959 0.838046 Vib (Bot) 6 0.215059D+01 0.332557 0.765740 Vib (Bot) 7 0.203189D+01 0.307900 0.708965 Vib (Bot) 8 0.191569D+01 0.282325 0.650078 Vib (Bot) 9 0.159714D+01 0.203342 0.468213 Vib (Bot) 10 0.158462D+01 0.199925 0.460344 Vib (Bot) 11 0.144879D+01 0.161005 0.370727 Vib (Bot) 12 0.143181D+01 0.155885 0.358937 Vib (Bot) 13 0.121952D+01 0.086189 0.198458 Vib (Bot) 14 0.102237D+01 0.009608 0.022124 Vib (Bot) 15 0.951210D+00 -0.021724 -0.050021 Vib (Bot) 16 0.920277D+00 -0.036082 -0.083081 Vib (Bot) 17 0.794619D+00 -0.099841 -0.229893 Vib (Bot) 18 0.591332D+00 -0.228168 -0.525377 Vib (Bot) 19 0.536921D+00 -0.270089 -0.621904 Vib (V=0) 0.511603D+07 6.708933 15.447889 Vib (V=0) 1 0.538844D+01 0.731463 1.684256 Vib (V=0) 2 0.448189D+01 0.651461 1.500044 Vib (V=0) 3 0.407149D+01 0.609753 1.404008 Vib (V=0) 4 0.329877D+01 0.518353 1.193551 Vib (V=0) 5 0.286530D+01 0.457170 1.052672 Vib (V=0) 6 0.270794D+01 0.432640 0.996190 Vib (V=0) 7 0.259250D+01 0.413719 0.952624 Vib (V=0) 8 0.247987D+01 0.394428 0.908204 Vib (V=0) 9 0.217357D+01 0.337174 0.776373 Vib (V=0) 10 0.216163D+01 0.334781 0.770863 Vib (V=0) 11 0.203264D+01 0.308060 0.709335 Vib (V=0) 12 0.201660D+01 0.304620 0.701412 Vib (V=0) 13 0.181804D+01 0.259604 0.597759 Vib (V=0) 14 0.163809D+01 0.214337 0.493529 Vib (V=0) 15 0.157462D+01 0.197175 0.454011 Vib (V=0) 16 0.154733D+01 0.189584 0.436534 Vib (V=0) 17 0.143884D+01 0.158012 0.363837 Vib (V=0) 18 0.127439D+01 0.105301 0.242465 Vib (V=0) 19 0.123368D+01 0.091202 0.210001 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.398586D+09 8.600522 19.803435 Rotational 0.406597D+07 6.609164 15.218162 Cu7CO04.gjf IR Spectrum 1 7 3 3 22211111111 4 4 1 41096442200987554 4 5 8 65955209871695823 X X X XXXXXXXXXXXXXXXXX X X X X X X X X X X X X X X X X X X X Cu7CO04.gjf Raman Spectrum 1 7 3 3 22211111111 4 4 1 41096442200987554 4 5 8 65955209871695823 X X X XXXXXXXXXXXXXXXXX X X X X X X X X X X X X X X X X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 -0.000035078 -0.000004939 -0.000056599 2 29 -0.000001544 0.000006619 -0.000010804 3 29 0.000036537 0.000026778 0.000038741 4 29 -0.000033639 -0.000045281 -0.000018761 5 29 0.000018827 -0.000011846 -0.000072544 6 29 -0.000025749 0.000000417 0.000049971 7 29 -0.000036568 0.000044225 0.000013325 8 6 0.000178065 0.000032049 0.000056642 9 8 -0.000100851 -0.000048021 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178065 RMS 0.000051824 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.196977D-01 2 0.832826D-02 0.412496D-01 3 0.105582D-01 0.180822D-01 0.215562D-01 4 -0.109356D-03 -0.284294D-03 0.379982D-03 0.467445D-01 5 -0.518852D-03 -0.340937D-02 -0.414608D-02 -0.859403D-02 0.534307D-01 6 -0.163095D-02 -0.839586D-02 -0.128249D-01 -0.115842D-01 -0.608167D-02 7 -0.101783D-02 0.221288D-04 -0.469922D-03 -0.121663D-01 -0.305185D-02 8 -0.922569D-03 0.166003D-02 -0.189934D-02 -0.331396D-03 -0.438724D-03 9 -0.145191D-02 -0.120420D-02 -0.142893D-02 -0.821486D-02 -0.196487D-02 10 0.504742D-03 0.317311D-02 0.172546D-02 0.208566D-02 0.163078D-02 11 0.253835D-02 -0.296559D-01 -0.749430D-02 0.613082D-03 -0.539861D-02 12 0.224261D-03 -0.416386D-02 -0.927012D-03 -0.324527D-02 0.132337D-01 13 0.223648D-03 0.214510D-03 0.624198D-04 -0.164736D-01 0.216451D-01 14 0.927014D-03 -0.267779D-03 -0.216195D-03 0.190662D-01 -0.239011D-01 15 0.109060D-02 -0.180478D-03 -0.388828D-03 0.402648D-02 -0.466055D-02 16 -0.912414D-03 -0.681822D-03 -0.672449D-03 0.142828D-02 -0.958518D-02 17 -0.656558D-05 -0.692063D-03 -0.202799D-03 -0.102001D-01 -0.185540D-01 18 -0.804381D-03 -0.203899D-03 -0.108775D-02 -0.345871D-03 -0.679399D-03 19 -0.182313D-01 -0.130397D-01 -0.114485D-01 -0.193102D-01 -0.134145D-02 20 -0.934648D-02 -0.754029D-02 -0.530840D-02 0.108336D-03 0.211780D-02 21 -0.848042D-02 -0.513879D-02 -0.517022D-02 0.170731D-01 0.251256D-02 22 -0.287613D-03 0.453213D-02 -0.601579D-03 -0.275865D-02 0.376274D-03 23 -0.184277D-02 0.525496D-03 0.189964D-02 0.162949D-04 -0.278225D-02 24 0.114186D-02 0.232628D-02 -0.824280D-03 0.341453D-02 0.162991D-02 25 0.132462D-03 -0.226433D-02 0.466386D-03 0.559645D-03 -0.560801D-03 26 0.843615D-03 -0.186969D-02 -0.714772D-03 -0.394151D-03 -0.106445D-02 27 -0.647246D-03 -0.112144D-02 0.109571D-02 -0.150381D-02 0.156414D-03 6 7 8 9 10 6 0.351181D-01 7 -0.485553D-02 0.232880D-01 8 0.462412D-03 -0.890983D-02 0.175736D-01 9 -0.363953D-02 0.202365D-01 -0.523253D-02 0.404259D-01 10 -0.514389D-02 -0.473970D-03 -0.278091D-03 -0.409323D-03 0.262967D-01 11 0.126129D-01 -0.181105D-03 -0.869815D-03 -0.584816D-03 0.167850D-01 12 -0.121522D-01 -0.686749D-03 0.157153D-03 -0.155373D-02 0.100684D-01 13 0.290752D-02 -0.901697D-03 0.427798D-03 0.659220D-03 -0.350022D-02 14 -0.294802D-02 0.102837D-03 -0.162863D-03 0.289966D-04 0.194871D-02 15 -0.777248D-05 -0.439907D-03 0.212659D-03 0.716290D-03 0.412259D-02 16 0.870900D-03 -0.890119D-02 0.986149D-02 -0.782452D-02 -0.472950D-02 17 0.112609D-02 0.132159D-01 -0.147603D-01 0.112571D-01 -0.403767D-02 18 0.171948D-02 -0.752405D-02 0.963304D-02 -0.605142D-02 -0.117806D-01 19 0.177418D-01 -0.257383D-03 -0.557139D-03 -0.302118D-02 -0.697931D-02 20 0.143960D-02 -0.106024D-02 -0.129114D-02 -0.415705D-02 0.198670D-02 21 -0.654402D-02 -0.728080D-02 -0.206054D-02 -0.291018D-01 -0.805820D-04 22 0.303677D-02 0.624643D-04 0.922186D-04 0.472309D-03 -0.134647D-01 23 0.133169D-02 -0.165811D-02 -0.110688D-02 0.184784D-02 -0.155983D-01 24 -0.592882D-03 0.185095D-02 -0.439419D-02 0.212827D-02 0.274787D-02 25 -0.134243D-02 0.367929D-03 0.617516D-03 -0.446251D-03 0.260624D-03 26 0.452834D-03 0.152029D-02 -0.603930D-03 0.948674D-05 -0.561023D-02 27 -0.107630D-02 -0.830505D-03 0.312135D-02 -0.149511D-02 -0.124990D-02 11 12 13 14 15 11 0.832817D-01 12 0.198709D-02 0.378482D-01 13 0.193317D-02 0.793720D-02 0.374494D-01 14 -0.284152D-03 -0.298611D-02 -0.208741D-01 0.262596D-01 15 -0.158597D-02 -0.934571D-02 -0.139172D-01 0.555888D-02 0.123866D-01 16 -0.629882D-02 -0.129773D-01 -0.130934D-01 0.720358D-03 0.338128D-02 17 0.169425D-02 -0.632158D-02 -0.235082D-02 -0.125260D-03 0.365071D-03 18 -0.891835D-02 -0.138669D-01 0.916286D-03 -0.424178D-03 0.286106D-03 19 0.512135D-02 -0.148685D-02 -0.205976D-02 0.524654D-03 -0.257646D-03 20 -0.389445D-03 0.178451D-02 0.212402D-03 -0.116665D-02 -0.532810D-03 21 0.693054D-03 -0.385036D-03 -0.631159D-04 -0.736382D-03 -0.165210D-02 22 -0.137860D-01 0.760439D-03 -0.237492D-02 -0.329419D-02 0.279197D-02 23 -0.392737D-01 -0.720125D-02 -0.138174D-02 -0.139839D-03 0.703030D-03 24 0.604816D-02 0.599514D-03 0.200485D-02 0.219299D-02 -0.260391D-02 25 -0.672503D-02 -0.594083D-03 0.730453D-03 0.878504D-03 -0.798134D-03 26 -0.910431D-02 0.351038D-02 0.173684D-03 -0.211924D-03 0.120178D-03 27 -0.275780D-02 -0.217066D-03 -0.507150D-03 -0.469966D-03 0.609328D-03 16 17 18 19 20 16 0.302534D-01 17 -0.320938D-02 0.562809D-01 18 0.199723D-01 -0.225904D-01 0.587404D-01 19 -0.151308D-02 0.368116D-02 0.256868D-02 0.474295D-01 20 0.109158D-02 -0.507860D-02 -0.288861D-02 0.548484D-02 0.125144D-01 21 0.337766D-02 -0.551418D-02 -0.200788D-02 -0.440223D-02 0.100258D-01 22 -0.397192D-02 0.942259D-03 0.441174D-03 0.149157D-02 0.258196D-02 23 0.106873D-01 -0.155734D-01 0.207480D-01 -0.998530D-04 0.307119D-02 24 -0.450497D-02 0.131158D-01 -0.298279D-01 0.956707D-03 -0.987126D-03 25 0.143981D-02 0.196520D-02 -0.344360D-02 -0.570007D-03 -0.105909D-02 26 -0.258551D-02 -0.319159D-02 0.532382D-02 0.226129D-03 -0.223730D-02 27 -0.162295D-02 0.876491D-02 -0.790418D-02 -0.650831D-03 0.624071D-03 21 22 23 24 25 21 0.432393D-01 22 0.120753D-03 0.446511D-01 23 -0.205432D-03 0.823813D-01 0.664119D+00 24 0.317829D-02 -0.541210D-01 -0.314002D+00 0.175276D+00 25 -0.264326D-03 -0.233473D-01 -0.725040D-01 0.465092D-01 0.204264D-01 26 0.423905D-03 -0.738259D-01 -0.608839D+00 0.294070D+00 0.796521D-01 27 -0.155655D-02 0.470992D-01 0.294878D+00 -0.147333D+00 -0.400868D-01 26 27 26 0.627123D+00 27 -0.303196D+00 0.157877D+00 Leave Link 716 at Sun Apr 13 00:39:15 2008, MaxMem= 1258291200 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054148 RMS 0.000017329 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.00006 0.00109 0.00157 0.00314 0.00476 Eigenvalues --- 0.00598 0.00616 0.00778 0.00874 0.01417 Eigenvalues --- 0.01471 0.02367 0.02647 0.02985 0.03359 Eigenvalues --- 0.04249 0.04618 0.05975 0.09856 0.11607 Eigenvalues --- 0.786591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvalue 1 out of range, new value = 0.000060 Eigenvector: 1 R1 -0.00311 R2 0.01509 R3 0.00674 R4 0.00068 R5 -0.01712 R6 0.01431 R7 -0.09101 R8 0.03592 R9 -0.01418 R10 0.00413 R11 0.09117 R12 -0.03982 R13 -0.01281 R14 0.00038 A1 0.00137 A2 -0.00081 A3 -0.01819 A4 0.01853 A5 -0.00138 A6 -0.02683 A7 0.01004 A8 0.03728 A9 0.02011 A10 0.00065 A11 -0.00058 A12 -0.00189 A13 0.00059 A14 0.02895 A15 -0.01032 A16 -0.04474 A17 -0.02057 A18 0.00081 A19 0.00175 A20 -0.06246 A21 0.00109 A22 0.00848 A23 0.06211 A24 -0.00544 A25 -0.02117 A26 0.03247 A27 0.01977 A28 -0.04877 A29 -0.04799 A30 -0.05683 D1 -0.03313 D2 -0.04180 D3 0.03375 D4 -0.01109 D5 0.05677 D6 0.02947 D7 -0.03833 D8 -0.03380 D9 -0.04314 D10 0.03888 D11 0.03956 D12 0.04929 D13 0.03968 D14 0.04036 D15 0.05008 D16 -0.01387 D17 0.67066 D18 -0.01378 D19 0.67075 D20 0.03413 D21 -0.01197 D22 0.06107 D23 0.02615 D24 -0.05657 D25 -0.03675 D26 -0.03552 D27 -0.02338 D28 -0.02215 D29 -0.04171 D30 0.00186 D31 -0.02668 D32 -0.00526 D33 -0.03696 D34 -0.02430 D35 -0.03613 D36 -0.02347 D37 -0.03722 D38 0.08060 D39 -0.04277 D40 0.00319 D41 -0.03668 D42 -0.03368 Quadratic step=3.539D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.079D-05. Angle between NR and scaled steps= 0.89 degrees. Angle between quadratic step and forces= 79.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00918806 RMS(Int)= 0.00163814 Iteration 2 RMS(Cart)= 0.00022026 RMS(Int)= 0.00029014 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00029012 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.86973 -0.00005 0.00000 -0.00281 -0.00262 4.86711 R2 4.64127 0.00002 0.00000 -0.00350 -0.00356 4.63771 R3 4.86638 -0.00005 0.00000 -0.00336 -0.00332 4.86307 R4 4.53784 0.00000 0.00000 -0.00099 -0.00101 4.53683 R5 4.64934 0.00000 0.00000 0.00549 0.00547 4.65481 R6 4.91590 0.00002 0.00000 0.00005 -0.00003 4.91588 R7 5.15458 0.00001 0.00000 0.03791 0.03781 5.19239 R8 3.81614 -0.00003 0.00000 -0.01171 -0.01171 3.80443 R9 4.92980 0.00001 0.00000 0.00486 0.00468 4.93448 R10 6.20423 0.00002 0.00000 0.00266 0.00281 6.20704 R11 5.11333 0.00000 0.00000 -0.03038 -0.03053 5.08280 R12 3.83519 -0.00001 0.00000 0.01256 0.01257 3.84775 R13 6.32262 0.00004 0.00000 0.01252 0.01266 6.33529 R14 2.29042 0.00005 0.00000 -0.00010 -0.00010 2.29031 A1 1.05575 0.00000 0.00000 -0.00082 -0.00094 1.05480 A2 2.00179 -0.00003 0.00000 0.00042 0.00052 2.00231 A3 1.96364 0.00002 0.00000 0.01008 0.00999 1.97362 A4 1.95999 0.00001 0.00000 -0.00926 -0.00933 1.95066 A5 1.05561 0.00000 0.00000 0.00137 0.00118 1.05679 A6 1.91778 -0.00001 0.00000 0.00944 0.00944 1.92722 A7 0.98631 -0.00002 0.00000 -0.00467 -0.00463 0.98168 A8 2.48966 0.00000 0.00000 -0.01357 -0.01367 2.47599 A9 1.83279 0.00002 0.00000 -0.00835 -0.00825 1.82454 A10 1.06109 -0.00001 0.00000 -0.00151 -0.00160 1.05949 A11 1.05951 0.00000 0.00000 0.00101 0.00085 1.06036 A12 1.41687 0.00000 0.00000 0.00039 0.00025 1.41712 A13 1.02761 -0.00002 0.00000 -0.00141 -0.00148 1.02614 A14 1.90676 -0.00001 0.00000 -0.01310 -0.01305 1.89370 A15 0.99117 -0.00001 0.00000 0.00316 0.00325 0.99442 A16 2.50792 0.00001 0.00000 0.01818 0.01810 2.52602 A17 1.84008 0.00002 0.00000 0.00841 0.00854 1.84862 A18 0.98147 -0.00002 0.00000 -0.00168 -0.00183 0.97964 A19 1.36944 -0.00002 0.00000 -0.00142 -0.00158 1.36786 A20 2.46752 0.00001 0.00000 0.01928 0.02022 2.48774 A21 1.38353 0.00001 0.00000 -0.00099 -0.00103 1.38250 A22 2.37417 0.00001 0.00000 -0.00102 -0.00125 2.37291 A23 2.43391 0.00001 0.00000 -0.01786 -0.01867 2.41523 A24 2.52497 -0.00002 0.00000 0.00068 -0.00001 2.52496 A25 3.01512 0.00001 0.00000 0.00798 0.00810 3.02322 A26 1.80952 -0.00002 0.00000 -0.01422 -0.01418 1.79534 A27 3.00652 0.00000 0.00000 -0.00736 -0.00714 2.99938 A28 3.84644 0.00000 0.00000 0.01815 0.01820 3.86465 A29 1.84602 0.00002 0.00000 0.01912 0.01913 1.86515 A30 2.46007 0.00001 0.00000 0.02274 0.02269 2.48276 D1 1.69216 0.00001 0.00000 0.01223 0.01216 1.70432 D2 -0.57654 0.00000 0.00000 0.01561 0.01564 -0.56090 D3 0.51707 -0.00001 0.00000 -0.01422 -0.01422 0.50285 D4 -1.14485 -0.00003 0.00000 0.00348 0.00348 -1.14137 D5 -1.53479 -0.00002 0.00000 -0.02151 -0.02137 -1.55616 D6 -0.34989 -0.00002 0.00000 -0.01197 -0.01186 -0.36176 D7 3.02892 0.00001 0.00000 0.01274 0.01428 3.04320 D8 -1.67692 0.00000 0.00000 0.01260 0.01269 -1.66423 D9 0.59357 0.00001 0.00000 0.01870 0.01867 0.61224 D10 0.53883 0.00000 0.00000 -0.01459 -0.01463 0.52420 D11 1.73562 -0.00003 0.00000 -0.01609 -0.01613 1.71949 D12 1.13521 -0.00002 0.00000 -0.01915 -0.01917 1.11604 D13 -1.75109 0.00002 0.00000 -0.01590 -0.01589 -1.76697 D14 -0.55429 -0.00001 0.00000 -0.01741 -0.01739 -0.57168 D15 -1.15470 0.00000 0.00000 -0.02046 -0.02043 -1.17513 D16 1.01899 -0.00002 0.00000 0.00499 0.00496 1.02395 D17 -2.32091 -0.00002 0.00000 -0.19473 -0.19445 -2.51536 D18 -1.01292 0.00002 0.00000 0.00497 0.00488 -1.00804 D19 1.93036 0.00001 0.00000 -0.19474 -0.19452 1.73584 D20 -0.52887 0.00000 0.00000 -0.01504 -0.01502 -0.54389 D21 1.15035 0.00003 0.00000 0.00430 0.00434 1.15469 D22 1.50948 0.00000 0.00000 -0.02350 -0.02366 1.48582 D23 0.33801 0.00001 0.00000 -0.01027 -0.01034 0.32767 D24 -3.00262 -0.00001 0.00000 0.01463 0.01460 -2.98803 D25 -0.55730 0.00002 0.00000 0.01557 0.01554 -0.54175 D26 -1.80520 0.00001 0.00000 0.01310 0.01320 -1.79200 D27 0.47773 0.00000 0.00000 0.00932 0.00920 0.48693 D28 -0.77017 0.00000 0.00000 0.00685 0.00686 -0.76331 D29 2.58128 -0.00001 0.00000 0.01611 0.01617 2.59745 D30 0.76323 0.00001 0.00000 0.00013 0.00014 0.76337 D31 1.26023 -0.00001 0.00000 0.00906 0.00894 1.26916 D32 -2.04280 0.00002 0.00000 0.00534 0.00480 -2.03800 D33 0.57032 0.00000 0.00000 0.01634 0.01633 0.58664 D34 -0.47057 0.00000 0.00000 0.01244 0.01252 -0.45805 D35 1.82088 0.00000 0.00000 0.01457 0.01455 1.83543 D36 0.77999 0.00001 0.00000 0.01067 0.01075 0.79074 D37 0.00658 0.00001 0.00000 0.01572 0.01567 0.02224 D38 3.11856 0.00000 0.00000 -0.02233 -0.02364 3.09492 D39 -2.56334 0.00002 0.00000 0.01690 0.01680 -2.54655 D40 -0.76243 -0.00001 0.00000 -0.00355 -0.00361 -0.76604 D41 -1.24685 0.00002 0.00000 0.01464 0.01477 -1.23207 D42 2.04969 -0.00001 0.00000 0.01118 0.01135 2.06105 Item Value Threshold Converged? 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IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 0 days 0 hours 30 minutes 9.6 seconds. File lengths (MBytes): RWF= 113 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 03 at Sun Apr 13 00:39:15 2008.