Entering Gaussian System, Link 0=g09 Input=SO2.inp Output=SO2.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193379.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193380. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 27-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVTZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Wed Mar 27 05:24:15 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S O 1 SO O 1 SO 2 OSO Variables: SO 1.44255 OSO 119.22405 NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 IAtWgt= 32 16 16 AtmWgt= 31.9720718 15.9949146 15.9949146 NucSpn= 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 AtZNuc= 16.0000000 8.0000000 8.0000000 Leave Link 101 at Wed Mar 27 05:24:15 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.442554 3 8 0 1.258942 0.000000 -0.704292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.442554 0.000000 3 O 1.442554 2.488752 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.364860 2 8 0 0.000000 1.244376 -0.364860 3 8 0 0.000000 -1.244376 -0.364860 --------------------------------------------------------------------- Rotational constants (GHZ): 59.3530840 10.2023937 8.7059071 Leave Link 202 at Wed Mar 27 05:24:15 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 19 primitive shells out of 112 were deleted. AO basis set (Overlap normalization): Atom S1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.689485531503 0.3741000000D+06 0.5425113228D-04 0.5605000000D+05 0.4211790315D-03 0.1276000000D+05 0.2208660086D-02 0.3615000000D+04 0.9199598750D-02 0.1183000000D+04 0.3213735190D-01 0.4288000000D+03 0.9474510879D-01 0.1678000000D+03 0.2238325198D+00 0.6947000000D+02 0.3748153925D+00 0.2984000000D+02 0.3296923919D+00 0.1272000000D+02 0.8466651172D-01 0.5244000000D+01 -0.1203631365D-02 Atom S1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.689485531503 0.3615000000D+04 -0.6417861173D-05 0.1183000000D+04 -0.1906784738D-03 0.4288000000D+03 -0.1488973130D-02 0.1678000000D+03 -0.1015373592D-01 0.6947000000D+02 -0.4321086128D-01 0.2984000000D+02 -0.1051992395D+00 0.1272000000D+02 0.3204684289D-01 0.5244000000D+01 0.5225213045D+00 0.2219000000D+01 0.5465588535D+00 Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.689485531503 0.1183000000D+04 0.4301058736D-05 0.1678000000D+03 0.2119665796D-03 0.6947000000D+02 0.8527390273D-03 0.2984000000D+02 0.4419341710D-02 0.1272000000D+02 -0.1086181378D-02 0.5244000000D+01 -0.7362011711D-01 0.2219000000D+01 -0.3499851706D+00 0.3490000000D+00 0.1160022394D+01 Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.689485531503 0.7767000000D+00 0.1000000000D+01 Atom S1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.689485531503 0.1322000000D+00 0.1000000000D+01 Atom S1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.689485531503 0.5744000000D+03 0.2495012134D-02 0.1358000000D+03 0.1985550782D-01 0.4319000000D+02 0.9117959218D-01 0.1587000000D+02 0.2622309055D+00 0.6208000000D+01 0.4468316811D+00 0.2483000000D+01 0.3655010168D+00 Atom S1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.689485531503 0.1358000000D+03 -0.7091748681D-05 0.4319000000D+02 -0.1065836619D-02 0.1587000000D+02 -0.5910788532D-02 0.6208000000D+01 -0.2268816359D-01 0.2483000000D+01 -0.1079400613D-01 0.3229000000D+00 0.1005933734D+01 Atom S1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.689485531503 0.8688000000D+00 0.1000000000D+01 Atom S1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.689485531503 0.1098000000D+00 0.1000000000D+01 Atom S1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.689485531503 0.2690000000D+00 0.1000000000D+01 Atom S1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.689485531503 0.8190000000D+00 0.1000000000D+01 Atom S1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.689485531503 0.5570000000D+00 0.1000000000D+01 Atom O2 Shell 13 S 7 bf 35 - 35 0.000000000000 2.351529695114 -0.689485531503 0.1533000000D+05 0.5198089434D-03 0.2299000000D+04 0.4020256215D-02 0.5224000000D+03 0.2071282673D-01 0.1473000000D+03 0.8101055358D-01 0.4755000000D+02 0.2359629851D+00 0.1676000000D+02 0.4426534455D+00 0.6207000000D+01 0.3570644227D+00 Atom O2 Shell 14 S 6 bf 36 - 36 0.000000000000 2.351529695114 -0.689485531503 0.5224000000D+03 -0.4421150084D-04 0.1473000000D+03 -0.1225910413D-02 0.4755000000D+02 -0.1055177248D-01 0.1676000000D+02 -0.6744526326D-01 0.6207000000D+01 -0.1711986073D+00 0.6882000000D+00 0.1073298561D+01 Atom O2 Shell 15 S 1 bf 37 - 37 0.000000000000 2.351529695114 -0.689485531503 0.1752000000D+01 0.1000000000D+01 Atom O2 Shell 16 S 1 bf 38 - 38 0.000000000000 2.351529695114 -0.689485531503 0.2384000000D+00 0.1000000000D+01 Atom O2 Shell 17 P 3 bf 39 - 41 0.000000000000 2.351529695114 -0.689485531503 0.3446000000D+02 0.4116348957D-01 0.7749000000D+01 0.2577628359D+00 0.2280000000D+01 0.8024192744D+00 Atom O2 Shell 18 P 1 bf 42 - 44 0.000000000000 2.351529695114 -0.689485531503 0.7156000000D+00 0.1000000000D+01 Atom O2 Shell 19 P 1 bf 45 - 47 0.000000000000 2.351529695114 -0.689485531503 0.2140000000D+00 0.1000000000D+01 Atom O2 Shell 20 D 1 bf 48 - 52 0.000000000000 2.351529695114 -0.689485531503 0.2314000000D+01 0.1000000000D+01 Atom O2 Shell 21 D 1 bf 53 - 57 0.000000000000 2.351529695114 -0.689485531503 0.6450000000D+00 0.1000000000D+01 Atom O2 Shell 22 F 1 bf 58 - 64 0.000000000000 2.351529695114 -0.689485531503 0.1428000000D+01 0.1000000000D+01 Atom O3 Shell 23 S 7 bf 65 - 65 0.000000000000 -2.351529695114 -0.689485531503 0.1533000000D+05 0.5198089434D-03 0.2299000000D+04 0.4020256215D-02 0.5224000000D+03 0.2071282673D-01 0.1473000000D+03 0.8101055358D-01 0.4755000000D+02 0.2359629851D+00 0.1676000000D+02 0.4426534455D+00 0.6207000000D+01 0.3570644227D+00 Atom O3 Shell 24 S 6 bf 66 - 66 0.000000000000 -2.351529695114 -0.689485531503 0.5224000000D+03 -0.4421150084D-04 0.1473000000D+03 -0.1225910413D-02 0.4755000000D+02 -0.1055177248D-01 0.1676000000D+02 -0.6744526326D-01 0.6207000000D+01 -0.1711986073D+00 0.6882000000D+00 0.1073298561D+01 Atom O3 Shell 25 S 1 bf 67 - 67 0.000000000000 -2.351529695114 -0.689485531503 0.1752000000D+01 0.1000000000D+01 Atom O3 Shell 26 S 1 bf 68 - 68 0.000000000000 -2.351529695114 -0.689485531503 0.2384000000D+00 0.1000000000D+01 Atom O3 Shell 27 P 3 bf 69 - 71 0.000000000000 -2.351529695114 -0.689485531503 0.3446000000D+02 0.4116348957D-01 0.7749000000D+01 0.2577628359D+00 0.2280000000D+01 0.8024192744D+00 Atom O3 Shell 28 P 1 bf 72 - 74 0.000000000000 -2.351529695114 -0.689485531503 0.7156000000D+00 0.1000000000D+01 Atom O3 Shell 29 P 1 bf 75 - 77 0.000000000000 -2.351529695114 -0.689485531503 0.2140000000D+00 0.1000000000D+01 Atom O3 Shell 30 D 1 bf 78 - 82 0.000000000000 -2.351529695114 -0.689485531503 0.2314000000D+01 0.1000000000D+01 Atom O3 Shell 31 D 1 bf 83 - 87 0.000000000000 -2.351529695114 -0.689485531503 0.6450000000D+00 0.1000000000D+01 Atom O3 Shell 32 F 1 bf 88 - 94 0.000000000000 -2.351529695114 -0.689485531503 0.1428000000D+01 0.1000000000D+01 There are 42 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 35 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. 94 basis functions, 198 primitive gaussians, 109 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 107.5175357906 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Wed Mar 27 05:24:15 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/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. One-electron integral symmetry used in STVInt NBasis= 94 RedAO= T EigKep= 5.12D-03 NBF= 35 13 18 28 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 35 13 18 28 Leave Link 302 at Wed Mar 27 05:24:15 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 05:24:15 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.10D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -546.996996642374 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (B2) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (A1) (B1) (A2) (B2) (B2) (A1) (A2) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Leave Link 401 at Wed Mar 27 05:24:15 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=12572925. IVT= 55835 IEndB= 55835 NGot= 33554432 MDV= 28416556 LenX= 28416556 LenY= 28404234 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -547.095650504174 DIIS: error= 5.85D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -547.095650504174 IErMin= 1 ErrMin= 5.85D-02 ErrMax= 5.85D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-01 BMatP= 4.96D-01 IDIUse=3 WtCom= 4.15D-01 WtEn= 5.85D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.414 Goal= None Shift= 0.000 GapD= 0.414 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=4.57D-03 MaxDP=1.04D-01 OVMax= 1.97D-01 Cycle 2 Pass 1 IDiag 1: E= -547.176862340170 Delta-E= -0.081211835996 Rises=F Damp=F DIIS: error= 3.79D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -547.176862340170 IErMin= 2 ErrMin= 3.79D-02 ErrMax= 3.79D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-01 BMatP= 4.96D-01 IDIUse=3 WtCom= 6.21D-01 WtEn= 3.79D-01 Coeff-Com: 0.334D+00 0.666D+00 Coeff-En: 0.318D+00 0.682D+00 Coeff: 0.328D+00 0.672D+00 Gap= 0.527 Goal= None Shift= 0.000 RMSDP=2.24D-03 MaxDP=3.99D-02 DE=-8.12D-02 OVMax= 1.12D-01 Cycle 3 Pass 1 IDiag 1: E= -547.278503921626 Delta-E= -0.101641581456 Rises=F Damp=F DIIS: error= 1.27D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -547.278503921626 IErMin= 3 ErrMin= 1.27D-02 ErrMax= 1.27D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-02 BMatP= 1.63D-01 IDIUse=3 WtCom= 8.73D-01 WtEn= 1.27D-01 Coeff-Com: -0.299D-01 0.171D+00 0.859D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.261D-01 0.149D+00 0.877D+00 Gap= 0.502 Goal= None Shift= 0.000 RMSDP=6.41D-04 MaxDP=2.30D-02 DE=-1.02D-01 OVMax= 2.83D-02 Cycle 4 Pass 1 IDiag 1: E= -547.285354667769 Delta-E= -0.006850746143 Rises=F Damp=F DIIS: error= 1.57D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -547.285354667769 IErMin= 4 ErrMin= 1.57D-03 ErrMax= 1.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-04 BMatP= 1.00D-02 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.57D-02 Coeff-Com: 0.329D-02-0.620D-01-0.144D+00 0.120D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.324D-02-0.611D-01-0.141D+00 0.120D+01 Gap= 0.505 Goal= None Shift= 0.000 RMSDP=1.71D-04 MaxDP=6.23D-03 DE=-6.85D-03 OVMax= 5.75D-03 Cycle 5 Pass 1 IDiag 1: E= -547.285590645884 Delta-E= -0.000235978115 Rises=F Damp=F DIIS: error= 3.66D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -547.285590645884 IErMin= 5 ErrMin= 3.66D-04 ErrMax= 3.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.54D-06 BMatP= 1.64D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.66D-03 Coeff-Com: 0.178D-02 0.374D-02-0.288D-01-0.365D+00 0.139D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.177D-02 0.373D-02-0.287D-01-0.363D+00 0.139D+01 Gap= 0.506 Goal= None Shift= 0.000 RMSDP=6.45D-05 MaxDP=1.87D-03 DE=-2.36D-04 OVMax= 2.96D-03 Cycle 6 Pass 1 IDiag 1: E= -547.285617237070 Delta-E= -0.000026591186 Rises=F Damp=F DIIS: error= 9.63D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -547.285617237070 IErMin= 6 ErrMin= 9.63D-05 ErrMax= 9.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-07 BMatP= 7.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.705D-03 0.253D-02 0.174D-01 0.331D-01-0.407D+00 0.135D+01 Coeff: -0.705D-03 0.253D-02 0.174D-01 0.331D-01-0.407D+00 0.135D+01 Gap= 0.506 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=2.02D-04 DE=-2.66D-05 OVMax= 6.98D-04 Cycle 7 Pass 1 IDiag 1: E= -547.285618667294 Delta-E= -0.000001430224 Rises=F Damp=F DIIS: error= 1.90D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -547.285618667294 IErMin= 7 ErrMin= 1.90D-05 ErrMax= 1.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-08 BMatP= 4.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.339D-04-0.692D-03-0.967D-03 0.142D-01-0.159D-01-0.190D+00 Coeff-Com: 0.119D+01 Coeff: 0.339D-04-0.692D-03-0.967D-03 0.142D-01-0.159D-01-0.190D+00 Coeff: 0.119D+01 Gap= 0.506 Goal= None Shift= 0.000 RMSDP=2.77D-06 MaxDP=1.11D-04 DE=-1.43D-06 OVMax= 1.03D-04 Cycle 8 Pass 1 IDiag 1: E= -547.285618711961 Delta-E= -0.000000044667 Rises=F Damp=F DIIS: error= 2.48D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -547.285618711961 IErMin= 8 ErrMin= 2.48D-06 ErrMax= 2.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-10 BMatP= 1.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-04-0.844D-04-0.455D-03-0.104D-02 0.107D-01-0.440D-01 Coeff-Com: 0.205D-01 0.101D+01 Coeff: 0.149D-04-0.844D-04-0.455D-03-0.104D-02 0.107D-01-0.440D-01 Coeff: 0.205D-01 0.101D+01 Gap= 0.506 Goal= None Shift= 0.000 RMSDP=3.97D-07 MaxDP=1.52D-05 DE=-4.47D-08 OVMax= 1.65D-05 Cycle 9 Pass 1 IDiag 1: E= -547.285618713066 Delta-E= -0.000000001105 Rises=F Damp=F DIIS: error= 8.16D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -547.285618713066 IErMin= 9 ErrMin= 8.16D-07 ErrMax= 8.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-11 BMatP= 5.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.363D-06 0.225D-04 0.201D-04-0.542D-03 0.129D-02 0.867D-02 Coeff-Com: -0.607D-01-0.829D-01 0.113D+01 Coeff: -0.363D-06 0.225D-04 0.201D-04-0.542D-03 0.129D-02 0.867D-02 Coeff: -0.607D-01-0.829D-01 0.113D+01 Gap= 0.506 Goal= None Shift= 0.000 RMSDP=1.76D-07 MaxDP=8.95D-06 DE=-1.10D-09 OVMax= 4.52D-06 Cycle 10 Pass 1 IDiag 1: E= -547.285618713156 Delta-E= -0.000000000090 Rises=F Damp=F DIIS: error= 2.06D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -547.285618713156 IErMin=10 ErrMin= 2.06D-07 ErrMax= 2.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-12 BMatP= 3.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.805D-06 0.217D-05 0.238D-04 0.835D-04-0.644D-03 0.386D-03 Coeff-Com: 0.102D-01-0.221D-01-0.204D+00 0.122D+01 Coeff: -0.805D-06 0.217D-05 0.238D-04 0.835D-04-0.644D-03 0.386D-03 Coeff: 0.102D-01-0.221D-01-0.204D+00 0.122D+01 Gap= 0.506 Goal= None Shift= 0.000 RMSDP=3.08D-08 MaxDP=1.30D-06 DE=-8.97D-11 OVMax= 1.22D-06 Cycle 11 Pass 1 IDiag 1: E= -547.285618713162 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 5.93D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -547.285618713162 IErMin=11 ErrMin= 5.93D-08 ErrMax= 5.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-13 BMatP= 2.23D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-06-0.282D-05-0.378D-05 0.444D-04-0.516D-04-0.969D-03 Coeff-Com: 0.472D-02 0.160D-01-0.100D+00-0.139D+00 0.122D+01 Coeff: 0.120D-06-0.282D-05-0.378D-05 0.444D-04-0.516D-04-0.969D-03 Coeff: 0.472D-02 0.160D-01-0.100D+00-0.139D+00 0.122D+01 Gap= 0.506 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=3.56D-07 DE=-6.71D-12 OVMax= 5.00D-07 Cycle 12 Pass 1 IDiag 1: E= -547.285618713163 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.92D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -547.285618713163 IErMin=12 ErrMin= 1.92D-08 ErrMax= 1.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-14 BMatP= 3.01D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.681D-07 0.979D-06 0.148D-05-0.223D-04 0.393D-04 0.415D-03 Coeff-Com: -0.275D-02-0.307D-02 0.520D-01-0.463D-01-0.462D+00 0.146D+01 Coeff: -0.681D-07 0.979D-06 0.148D-05-0.223D-04 0.393D-04 0.415D-03 Coeff: -0.275D-02-0.307D-02 0.520D-01-0.463D-01-0.462D+00 0.146D+01 Gap= 0.506 Goal= None Shift= 0.000 RMSDP=2.93D-09 MaxDP=7.20D-08 DE=-1.02D-12 OVMax= 1.83D-07 SCF Done: E(ROHF) = -547.285618713 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0008 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 5.468504617733D+02 PE=-1.515555279215D+03 EE= 3.139016629383D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Mar 27 05:24:17 2019, MaxMem= 33554432 cpu: 1.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 1.10D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 5.22D-04 Largest core mixing into a valence orbital is 1.20D-04 Largest valence mixing into a core orbital is 5.22D-04 Largest core mixing into a valence orbital is 1.20D-04 Range of M.O.s used for correlation: 8 94 NBasis= 94 NAE= 16 NBE= 16 NFC= 7 NFV= 0 NROrb= 87 NOA= 9 NOB= 9 NVA= 78 NVB= 78 Singles contribution to E2= -0.1188378348D-14 Leave Link 801 at Wed Mar 27 05:24:18 2019, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 9 LenV= 33128059 LASXX= 693038 LTotXX= 693038 LenRXX= 1421199 LTotAB= 728161 MaxLAS= 2857950 LenRXY= 0 NonZer= 2114237 LenScr= 3670016 LnRSAI= 2857950 LnScr1= 4718592 LExtra= 0 Total= 12667757 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 9. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 9 LenV= 33128059 LASXX= 693038 LTotXX= 693038 LenRXX= 1277616 LTotAB= 584578 MaxLAS= 2857950 LenRXY= 0 NonZer= 1970654 LenScr= 3604480 LnRSAI= 2857950 LnScr1= 4718592 LExtra= 0 Total= 12458638 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 9. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2757993126D-01 E2= -0.8812927481D-01 alpha-beta T2 = 0.1429478551D+00 E2= -0.4826759510D+00 beta-beta T2 = 0.2757993126D-01 E2= -0.8812927481D-01 ANorm= 0.1094581069D+01 E2 = -0.6589345006D+00 EUMP2 = -0.54794455321381D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.54728561871D+03 E(PMP2)= -0.54794455321D+03 Leave Link 804 at Wed Mar 27 05:24:23 2019, MaxMem= 33554432 cpu: 4.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 7 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=12518584. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. MP4(R+Q)= -0.53256008D-03 Maximum subspace dimension= 5 Norm of the A-vectors is 2.1483745D-01 conv= 1.00D-05. RLE energy= -0.6417696477 E3= 0.18156506D-01 EROMP3= -0.54792639671D+03 E4(SDQ)= -0.15794211D-01 ROMP4(SDQ)= -0.54794219092D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.64131055 E(Corr)= -547.92692927 NORM(A)= 0.10876255D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 9.1974141D-01 conv= 1.00D-05. RLE energy= -0.6343950247 DE(Corr)= -0.62416577 E(CORR)= -547.90978448 Delta= 1.71D-02 NORM(A)= 0.10852957D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 5.0306520D-01 conv= 1.00D-05. RLE energy= -0.6451793607 DE(Corr)= -0.63606309 E(CORR)= -547.92168180 Delta=-1.19D-02 NORM(A)= 0.10898552D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 5.1415688D-01 conv= 1.00D-05. RLE energy= -0.6523016928 DE(Corr)= -0.63546836 E(CORR)= -547.92108707 Delta= 5.95D-04 NORM(A)= 0.11050421D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 2.2764157D-01 conv= 1.00D-05. RLE energy= -0.6509997358 DE(Corr)= -0.65708273 E(CORR)= -547.94270145 Delta=-2.16D-02 NORM(A)= 0.11004213D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 3.8268963D-02 conv= 1.00D-05. RLE energy= -0.6511864046 DE(Corr)= -0.65002013 E(CORR)= -547.93563885 Delta= 7.06D-03 NORM(A)= 0.11016663D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 5.3600012D-03 conv= 1.00D-05. RLE energy= -0.6512024139 DE(Corr)= -0.65121266 E(CORR)= -547.93683137 Delta=-1.19D-03 NORM(A)= 0.11017790D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 1.8866296D-03 conv= 1.00D-05. RLE energy= -0.6512104282 DE(Corr)= -0.65120853 E(CORR)= -547.93682725 Delta= 4.12D-06 NORM(A)= 0.11017850D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 7.0440917D-04 conv= 1.00D-05. RLE energy= -0.6512056370 DE(Corr)= -0.65120024 E(CORR)= -547.93681896 Delta= 8.29D-06 NORM(A)= 0.11017855D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 2.0949152D-04 conv= 1.00D-05. RLE energy= -0.6512052369 DE(Corr)= -0.65120559 E(CORR)= -547.93682431 Delta=-5.35D-06 NORM(A)= 0.11017850D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 1.1172963D-04 conv= 1.00D-05. RLE energy= -0.6512050561 DE(Corr)= -0.65120452 E(CORR)= -547.93682323 Delta= 1.07D-06 NORM(A)= 0.11017854D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 4.1040758D-05 conv= 1.00D-05. RLE energy= -0.6512056369 DE(Corr)= -0.65120564 E(CORR)= -547.93682435 Delta=-1.12D-06 NORM(A)= 0.11017858D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 1.4966524D-05 conv= 1.00D-05. RLE energy= -0.6512055130 DE(Corr)= -0.65120546 E(CORR)= -547.93682418 Delta= 1.73D-07 NORM(A)= 0.11017860D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 8.0852816D-06 conv= 1.00D-05. RLE energy= -0.6512056661 DE(Corr)= -0.65120564 E(CORR)= -547.93682436 Delta=-1.79D-07 NORM(A)= 0.11017862D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 3.3039532D-06 conv= 1.00D-05. RLE energy= -0.6512056553 DE(Corr)= -0.65120563 E(CORR)= -547.93682434 Delta= 1.35D-08 NORM(A)= 0.11017863D+01 CI/CC converged in 15 iterations to DelEn= 1.35D-08 Conv= 1.00D-07 ErrA1= 3.30D-06 Conv= 1.00D-05 Largest amplitude= 9.21D-02 Time for triples= 183.49 seconds. T4(CCSD)= -0.36733200D-01 T5(CCSD)= 0.27050056D-02 CCSD(T)= -0.54797085254D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 05:39:07 2019, MaxMem= 33554432 cpu: 212.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) Virtual (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (B2) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (A1) (B1) (A2) (B2) (B2) (A1) (A2) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -92.17960 -20.62220 -20.62217 -9.15956 -6.84092 Alpha occ. eigenvalues -- -6.84014 -6.83842 -1.49572 -1.39372 -0.86933 Alpha occ. eigenvalues -- -0.69475 -0.68844 -0.65864 -0.53928 -0.51559 Alpha occ. eigenvalues -- -0.49230 Alpha virt. eigenvalues -- 0.01339 0.20011 0.20761 0.36444 0.37668 Alpha virt. eigenvalues -- 0.43856 0.46521 0.53429 0.56977 0.62807 Alpha virt. eigenvalues -- 0.66062 0.69192 0.80139 0.80283 0.87501 Alpha virt. eigenvalues -- 0.88754 0.97403 1.13759 1.37004 1.46968 Alpha virt. eigenvalues -- 1.51569 1.53309 1.60314 1.65001 1.69026 Alpha virt. eigenvalues -- 1.72397 1.75051 1.79531 1.81360 1.84278 Alpha virt. eigenvalues -- 1.86159 1.95006 2.05128 2.10038 2.15314 Alpha virt. eigenvalues -- 2.16965 2.18728 2.41720 2.57427 2.60193 Alpha virt. eigenvalues -- 2.65118 2.68081 2.74726 2.86904 2.92038 Alpha virt. eigenvalues -- 4.08106 4.17289 4.21210 4.23231 4.35645 Alpha virt. eigenvalues -- 5.15728 5.51340 5.51820 5.52227 5.52842 Alpha virt. eigenvalues -- 5.53533 5.60376 5.60503 5.64949 5.70307 Alpha virt. eigenvalues -- 5.79970 5.84238 5.86065 6.00382 6.15424 Alpha virt. eigenvalues -- 6.22734 6.70934 6.74785 6.76557 6.78864 Alpha virt. eigenvalues -- 7.12221 7.12783 7.16639 7.23299 7.38895 Alpha virt. eigenvalues -- 7.40706 9.33341 9.87090 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B1)--O Eigenvalues -- -92.17960 -20.62220 -20.62217 -9.15956 -6.84092 1 1 S 1S 0.99925 0.00000 0.00006 -0.27691 0.00000 2 2S 0.00314 0.00000 0.00059 0.98726 0.00000 3 3S 0.00025 0.00000 0.00197 -0.00824 0.00000 4 4S -0.00060 0.00000 -0.00095 0.06828 0.00000 5 5S 0.00001 0.00000 -0.00140 0.00070 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 0.97103 7 6PY 0.00000 -0.00005 0.00000 0.00000 0.00000 8 6PZ -0.00010 0.00000 0.00008 -0.00632 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 -0.00604 10 7PY 0.00000 0.00200 0.00000 0.00000 0.00000 11 7PZ -0.00008 0.00000 -0.00081 0.00151 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.06220 13 8PY 0.00000 -0.00009 0.00000 0.00000 0.00000 14 8PZ 0.00008 0.00000 -0.00010 -0.00201 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00170 16 9PY 0.00000 -0.00045 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.00067 -0.00012 0.00000 18 10D 0 0.00000 0.00000 -0.00025 0.00031 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00065 20 10D-1 0.00000 -0.00088 0.00000 0.00000 0.00000 21 10D+2 -0.00003 0.00000 -0.00039 0.00031 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 -0.00006 -0.00044 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00077 25 11D-1 0.00000 -0.00059 0.00000 0.00000 0.00000 26 11D+2 0.00001 0.00000 -0.00054 0.00007 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00000 0.00000 0.00034 0.00011 0.00000 29 12F+1 0.00000 0.00000 0.00000 0.00000 -0.00010 30 12F-1 0.00000 0.00019 0.00000 0.00000 0.00000 31 12F+2 0.00001 0.00000 0.00051 0.00010 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00012 34 12F-3 0.00000 -0.00037 0.00000 0.00000 0.00000 35 2 O 1S 0.00000 0.69079 0.69078 -0.00024 0.00000 36 2S 0.00000 -0.00603 -0.00613 0.00045 0.00000 37 3S 0.00000 0.03060 0.03060 0.00005 0.00000 38 4S -0.00005 0.00142 0.00223 0.00101 0.00000 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00011 40 5PY 0.00000 -0.00115 -0.00112 -0.00022 0.00000 41 5PZ 0.00000 0.00059 0.00058 0.00015 0.00000 42 6PX 0.00000 0.00000 0.00000 0.00000 0.00036 43 6PY 0.00001 0.00107 0.00102 -0.00060 0.00000 44 6PZ 0.00000 -0.00057 -0.00053 0.00031 0.00000 45 7PX 0.00000 0.00000 0.00000 0.00000 0.00016 46 7PY 0.00002 -0.00003 -0.00044 -0.00053 0.00000 47 7PZ -0.00002 0.00012 0.00002 0.00038 0.00000 48 8D 0 0.00000 0.00003 0.00004 0.00000 0.00000 49 8D+1 0.00000 0.00000 0.00000 0.00000 0.00003 50 8D-1 0.00000 -0.00006 -0.00006 -0.00003 0.00000 51 8D+2 0.00000 -0.00009 -0.00009 -0.00002 0.00000 52 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00003 53 9D 0 0.00000 0.00010 0.00006 -0.00008 0.00000 54 9D+1 0.00000 0.00000 0.00000 0.00000 0.00008 55 9D-1 0.00000 0.00028 0.00030 -0.00016 0.00000 56 9D+2 0.00000 0.00021 0.00019 -0.00018 0.00000 57 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00023 58 10F 0 0.00000 0.00002 0.00005 -0.00003 0.00000 59 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00001 60 10F-1 0.00000 0.00000 0.00002 0.00001 0.00000 61 10F+2 -0.00001 0.00004 0.00006 -0.00004 0.00000 62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00004 63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00003 64 10F-3 0.00000 -0.00004 -0.00003 0.00004 0.00000 65 3 O 1S 0.00000 -0.69079 0.69078 -0.00024 0.00000 66 2S 0.00000 0.00603 -0.00613 0.00045 0.00000 67 3S 0.00000 -0.03060 0.03060 0.00005 0.00000 68 4S -0.00005 -0.00142 0.00223 0.00101 0.00000 69 5PX 0.00000 0.00000 0.00000 0.00000 0.00011 70 5PY 0.00000 -0.00115 0.00112 0.00022 0.00000 71 5PZ 0.00000 -0.00059 0.00058 0.00015 0.00000 72 6PX 0.00000 0.00000 0.00000 0.00000 0.00036 73 6PY -0.00001 0.00107 -0.00102 0.00060 0.00000 74 6PZ 0.00000 0.00057 -0.00053 0.00031 0.00000 75 7PX 0.00000 0.00000 0.00000 0.00000 0.00016 76 7PY -0.00002 -0.00003 0.00044 0.00053 0.00000 77 7PZ -0.00002 -0.00012 0.00002 0.00038 0.00000 78 8D 0 0.00000 -0.00003 0.00004 0.00000 0.00000 79 8D+1 0.00000 0.00000 0.00000 0.00000 0.00003 80 8D-1 0.00000 -0.00006 0.00006 0.00003 0.00000 81 8D+2 0.00000 0.00009 -0.00009 -0.00002 0.00000 82 8D-2 0.00000 0.00000 0.00000 0.00000 0.00003 83 9D 0 0.00000 -0.00010 0.00006 -0.00008 0.00000 84 9D+1 0.00000 0.00000 0.00000 0.00000 0.00008 85 9D-1 0.00000 0.00028 -0.00030 0.00016 0.00000 86 9D+2 0.00000 -0.00021 0.00019 -0.00018 0.00000 87 9D-2 0.00000 0.00000 0.00000 0.00000 0.00023 88 10F 0 0.00000 -0.00002 0.00005 -0.00003 0.00000 89 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00001 90 10F-1 0.00000 0.00000 -0.00002 -0.00001 0.00000 91 10F+2 -0.00001 -0.00004 0.00006 -0.00004 0.00000 92 10F-2 0.00000 0.00000 0.00000 0.00000 -0.00004 93 10F+3 0.00000 0.00000 0.00000 0.00000 0.00003 94 10F-3 0.00000 -0.00004 0.00003 -0.00004 0.00000 6 7 8 9 10 (B2)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -6.84014 -6.83842 -1.49572 -1.39372 -0.86933 1 1 S 1S 0.00000 -0.00206 0.04485 0.00000 0.05953 2 2S 0.00000 0.00947 -0.17032 0.00000 -0.21960 3 3S 0.00000 0.00144 0.31413 0.00000 0.48041 4 4S 0.00000 -0.00252 0.04251 0.00000 0.07959 5 5S 0.00000 0.00190 0.06623 0.00000 0.16874 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.97105 0.00000 0.00000 -0.12001 0.00000 8 6PZ 0.00000 0.97199 0.05908 0.00000 -0.03482 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY -0.00699 0.00000 0.00000 0.16442 0.00000 11 7PZ 0.00000 -0.00558 -0.07699 0.00000 0.09444 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.06184 0.00000 0.00000 0.09601 0.00000 14 8PZ 0.00000 0.05974 -0.04611 0.00000 0.02904 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00016 0.00000 0.00000 0.01236 0.00000 17 9PZ 0.00000 0.00072 0.00224 0.00000 0.05284 18 10D 0 0.00000 0.00090 -0.00654 0.00000 0.00542 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00182 0.00000 0.00000 -0.03547 0.00000 21 10D+2 0.00000 -0.00035 -0.02039 0.00000 0.02167 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 -0.00115 -0.00587 0.00000 -0.00063 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 -0.00168 0.00000 0.00000 -0.05539 0.00000 26 11D+2 0.00000 -0.00014 -0.03801 0.00000 0.00223 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00000 -0.00013 0.01196 0.00000 0.00027 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12F-1 -0.00015 0.00000 0.00000 0.00345 0.00000 31 12F+2 0.00000 0.00004 0.01691 0.00000 -0.00073 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 34 12F-3 -0.00004 0.00000 0.00000 -0.00897 0.00000 35 2 O 1S -0.00058 0.00035 -0.12268 -0.14195 0.08962 36 2S 0.00089 -0.00026 0.29604 0.34785 -0.22949 37 3S 0.00036 -0.00014 0.07882 0.09336 -0.06830 38 4S 0.00248 -0.00182 0.15479 0.19415 -0.20544 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PY -0.00054 0.00035 -0.04703 -0.03605 -0.09568 41 5PZ 0.00041 -0.00001 0.02528 0.02677 0.07369 42 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 6PY -0.00081 0.00074 -0.06348 -0.05241 -0.11787 44 6PZ 0.00057 -0.00007 0.03331 0.03826 0.09332 45 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 7PY -0.00112 0.00103 -0.01455 -0.00836 -0.07089 47 7PZ 0.00057 -0.00020 0.00589 0.00859 0.04819 48 8D 0 0.00002 0.00005 -0.00066 -0.00030 -0.00024 49 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 50 8D-1 -0.00007 -0.00001 -0.00368 -0.00366 -0.00390 51 8D+2 -0.00005 0.00002 -0.00348 -0.00300 -0.00258 52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 53 9D 0 -0.00006 0.00013 -0.00266 -0.00060 -0.00107 54 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 9D-1 -0.00011 0.00013 -0.00852 -0.01032 -0.01199 56 9D+2 0.00000 0.00034 -0.00855 -0.00740 -0.00742 57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 58 10F 0 -0.00004 0.00004 -0.00152 -0.00164 -0.00142 59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-1 -0.00001 0.00008 0.00017 -0.00087 -0.00064 61 10F+2 -0.00004 0.00011 -0.00234 -0.00237 -0.00189 62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 64 10F-3 0.00001 -0.00005 0.00189 0.00111 0.00087 65 3 O 1S 0.00058 0.00035 -0.12268 0.14195 0.08962 66 2S -0.00089 -0.00026 0.29604 -0.34785 -0.22949 67 3S -0.00036 -0.00014 0.07882 -0.09336 -0.06830 68 4S -0.00248 -0.00182 0.15479 -0.19415 -0.20544 69 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 5PY -0.00054 -0.00035 0.04703 -0.03605 0.09568 71 5PZ -0.00041 -0.00001 0.02528 -0.02677 0.07369 72 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 73 6PY -0.00081 -0.00074 0.06348 -0.05241 0.11787 74 6PZ -0.00057 -0.00007 0.03331 -0.03826 0.09332 75 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 7PY -0.00112 -0.00103 0.01455 -0.00836 0.07089 77 7PZ -0.00057 -0.00020 0.00589 -0.00859 0.04819 78 8D 0 -0.00002 0.00005 -0.00066 0.00030 -0.00024 79 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 80 8D-1 -0.00007 0.00001 0.00368 -0.00366 0.00390 81 8D+2 0.00005 0.00002 -0.00348 0.00300 -0.00258 82 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 83 9D 0 0.00006 0.00013 -0.00266 0.00060 -0.00107 84 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 85 9D-1 -0.00011 -0.00013 0.00852 -0.01032 0.01199 86 9D+2 0.00000 0.00034 -0.00855 0.00740 -0.00742 87 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 88 10F 0 0.00004 0.00004 -0.00152 0.00164 -0.00142 89 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 90 10F-1 -0.00001 -0.00008 -0.00017 -0.00087 0.00064 91 10F+2 0.00004 0.00011 -0.00234 0.00237 -0.00189 92 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 93 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 94 10F-3 0.00001 0.00005 -0.00189 0.00111 -0.00087 11 12 13 14 15 (B2)--O (A1)--O (B1)--O (B2)--O (A2)--O Eigenvalues -- -0.69475 -0.68844 -0.65864 -0.53928 -0.51559 1 1 S 1S 0.00000 0.00714 0.00000 0.00000 0.00000 2 2S 0.00000 -0.02929 0.00000 0.00000 0.00000 3 3S 0.00000 0.05569 0.00000 0.00000 0.00000 4 4S 0.00000 0.00453 0.00000 0.00000 0.00000 5 5S 0.00000 0.16623 0.00000 0.00000 0.00000 6 6PX 0.00000 0.00000 -0.16291 0.00000 0.00000 7 6PY -0.15503 0.00000 0.00000 0.00904 0.00000 8 6PZ 0.00000 -0.16094 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 0.34773 0.00000 0.00000 10 7PY 0.26454 0.00000 0.00000 -0.01479 0.00000 11 7PZ 0.00000 0.31043 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 0.14278 0.00000 0.00000 13 8PY 0.14788 0.00000 0.00000 -0.01252 0.00000 14 8PZ 0.00000 0.14980 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.12695 0.00000 0.00000 16 9PY 0.00211 0.00000 0.00000 0.05401 0.00000 17 9PZ 0.00000 0.08077 0.00000 0.00000 0.00000 18 10D 0 0.00000 -0.03299 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 -0.03653 0.00000 0.00000 20 10D-1 -0.00847 0.00000 0.00000 0.06963 0.00000 21 10D+2 0.00000 -0.02026 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.11136 23 11D 0 0.00000 -0.04019 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 -0.03758 0.00000 0.00000 25 11D-1 -0.04357 0.00000 0.00000 0.07929 0.00000 26 11D+2 0.00000 -0.00468 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.09010 28 12F 0 0.00000 0.00124 0.00000 0.00000 0.00000 29 12F+1 0.00000 0.00000 -0.00036 0.00000 0.00000 30 12F-1 -0.00746 0.00000 0.00000 -0.03914 0.00000 31 12F+2 0.00000 -0.00322 0.00000 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 -0.03004 33 12F+3 0.00000 0.00000 -0.02094 0.00000 0.00000 34 12F-3 -0.00763 0.00000 0.00000 -0.01018 0.00000 35 2 O 1S 0.05604 -0.02205 0.00000 -0.00294 0.00000 36 2S -0.14404 0.05661 0.00000 0.01209 0.00000 37 3S -0.04634 0.01903 0.00000 0.00361 0.00000 38 4S -0.17273 0.05202 0.00000 0.01705 0.00000 39 5PX 0.00000 0.00000 0.17635 0.00000 0.23532 40 5PY -0.14470 0.15651 0.00000 0.18691 0.00000 41 5PZ 0.15509 0.10684 0.00000 0.17046 0.00000 42 6PX 0.00000 0.00000 0.23317 0.00000 0.30324 43 6PY -0.18254 0.20365 0.00000 0.23833 0.00000 44 6PZ 0.19593 0.13971 0.00000 0.22107 0.00000 45 7PX 0.00000 0.00000 0.15312 0.00000 0.24878 46 7PY -0.10619 0.13564 0.00000 0.17262 0.00000 47 7PZ 0.12309 0.08589 0.00000 0.17415 0.00000 48 8D 0 0.00031 0.00454 0.00000 0.00407 0.00000 49 8D+1 0.00000 0.00000 0.00306 0.00000 0.00304 50 8D-1 -0.00660 -0.00080 0.00000 0.00005 0.00000 51 8D+2 -0.00410 0.00455 0.00000 0.00382 0.00000 52 8D-2 0.00000 0.00000 -0.00576 0.00000 -0.00493 53 9D 0 0.00116 0.01848 0.00000 0.01640 0.00000 54 9D+1 0.00000 0.00000 0.01307 0.00000 0.01370 55 9D-1 -0.01998 -0.00169 0.00000 -0.00478 0.00000 56 9D+2 -0.01143 0.01739 0.00000 0.01216 0.00000 57 9D-2 0.00000 0.00000 -0.02245 0.00000 -0.02158 58 10F 0 -0.00251 0.00166 0.00000 0.00032 0.00000 59 10F+1 0.00000 0.00000 -0.00048 0.00000 -0.00004 60 10F-1 -0.00177 -0.00452 0.00000 -0.00321 0.00000 61 10F+2 -0.00340 0.00149 0.00000 0.00026 0.00000 62 10F-2 0.00000 0.00000 -0.00349 0.00000 -0.00337 63 10F+3 0.00000 0.00000 -0.00346 0.00000 -0.00241 64 10F-3 0.00138 -0.00288 0.00000 -0.00096 0.00000 65 3 O 1S -0.05604 -0.02205 0.00000 0.00294 0.00000 66 2S 0.14404 0.05661 0.00000 -0.01209 0.00000 67 3S 0.04634 0.01903 0.00000 -0.00361 0.00000 68 4S 0.17273 0.05202 0.00000 -0.01705 0.00000 69 5PX 0.00000 0.00000 0.17635 0.00000 -0.23532 70 5PY -0.14470 -0.15651 0.00000 0.18691 0.00000 71 5PZ -0.15509 0.10684 0.00000 -0.17046 0.00000 72 6PX 0.00000 0.00000 0.23317 0.00000 -0.30324 73 6PY -0.18254 -0.20365 0.00000 0.23833 0.00000 74 6PZ -0.19593 0.13971 0.00000 -0.22107 0.00000 75 7PX 0.00000 0.00000 0.15312 0.00000 -0.24878 76 7PY -0.10619 -0.13564 0.00000 0.17262 0.00000 77 7PZ -0.12309 0.08589 0.00000 -0.17415 0.00000 78 8D 0 -0.00031 0.00454 0.00000 -0.00407 0.00000 79 8D+1 0.00000 0.00000 0.00306 0.00000 -0.00304 80 8D-1 -0.00660 0.00080 0.00000 0.00005 0.00000 81 8D+2 0.00410 0.00455 0.00000 -0.00382 0.00000 82 8D-2 0.00000 0.00000 0.00576 0.00000 -0.00493 83 9D 0 -0.00116 0.01848 0.00000 -0.01640 0.00000 84 9D+1 0.00000 0.00000 0.01307 0.00000 -0.01370 85 9D-1 -0.01998 0.00169 0.00000 -0.00478 0.00000 86 9D+2 0.01143 0.01739 0.00000 -0.01216 0.00000 87 9D-2 0.00000 0.00000 0.02245 0.00000 -0.02158 88 10F 0 0.00251 0.00166 0.00000 -0.00032 0.00000 89 10F+1 0.00000 0.00000 -0.00048 0.00000 0.00004 90 10F-1 -0.00177 0.00452 0.00000 -0.00321 0.00000 91 10F+2 0.00340 0.00149 0.00000 -0.00026 0.00000 92 10F-2 0.00000 0.00000 0.00349 0.00000 -0.00337 93 10F+3 0.00000 0.00000 -0.00346 0.00000 0.00241 94 10F-3 0.00138 0.00288 0.00000 -0.00096 0.00000 16 17 18 19 20 (A1)--O (B1)--V (A1)--V (B2)--V (B1)--V Eigenvalues -- -0.49230 0.01339 0.20011 0.20761 0.36444 1 1 S 1S 0.02269 0.00000 0.01638 0.00000 0.00000 2 2S -0.09559 0.00000 -0.09275 0.00000 0.00000 3 3S 0.17321 0.00000 0.07585 0.00000 0.00000 4 4S 0.02576 0.00000 -0.03299 0.00000 0.00000 5 5S 0.45191 0.00000 1.64559 0.00000 0.00000 6 6PX 0.00000 -0.18177 0.00000 0.00000 0.14280 7 6PY 0.00000 0.00000 0.00000 -0.07886 0.00000 8 6PZ -0.13221 0.00000 0.07500 0.00000 0.00000 9 7PX 0.00000 0.44053 0.00000 0.00000 -1.12360 10 7PY 0.00000 0.00000 0.00000 0.40439 0.00000 11 7PZ 0.27126 0.00000 -0.29581 0.00000 0.00000 12 8PX 0.00000 0.17100 0.00000 0.00000 -0.05387 13 8PY 0.00000 0.00000 0.00000 0.05377 0.00000 14 8PZ 0.13262 0.00000 -0.06600 0.00000 0.00000 15 9PX 0.00000 0.55100 0.00000 0.00000 1.41735 16 9PY 0.00000 0.00000 0.00000 1.70588 0.00000 17 9PZ 0.08793 0.00000 -1.21866 0.00000 0.00000 18 10D 0 0.06255 0.00000 -0.14415 0.00000 0.00000 19 10D+1 0.00000 0.08811 0.00000 0.00000 0.09746 20 10D-1 0.00000 0.00000 0.00000 -0.10210 0.00000 21 10D+2 0.06452 0.00000 0.03542 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.05957 0.00000 -0.03740 0.00000 0.00000 24 11D+1 0.00000 0.04757 0.00000 0.00000 0.04127 25 11D-1 0.00000 0.00000 0.00000 0.11632 0.00000 26 11D+2 0.09162 0.00000 0.11125 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12F 0 -0.01210 0.00000 0.01512 0.00000 0.00000 29 12F+1 0.00000 -0.00485 0.00000 0.00000 0.00013 30 12F-1 0.00000 0.00000 0.00000 0.02110 0.00000 31 12F+2 -0.00762 0.00000 0.01130 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.02021 0.00000 0.00000 -0.00273 34 12F-3 0.00000 0.00000 0.00000 -0.01058 0.00000 35 2 O 1S 0.00392 0.00000 0.05633 0.05305 0.00000 36 2S -0.00252 0.00000 -0.07487 -0.05055 0.00000 37 3S -0.00015 0.00000 -0.03057 -0.02697 0.00000 38 4S -0.03432 0.00000 -0.91412 -1.06101 0.00000 39 5PX 0.00000 -0.17400 0.00000 0.00000 0.00769 40 5PY 0.03996 0.00000 0.11415 -0.00355 0.00000 41 5PZ -0.20714 0.00000 0.02535 -0.09951 0.00000 42 6PX 0.00000 -0.20837 0.00000 0.00000 0.01856 43 6PY 0.04963 0.00000 0.15713 0.04096 0.00000 44 6PZ -0.26371 0.00000 -0.00375 -0.14040 0.00000 45 7PX 0.00000 -0.33052 0.00000 0.00000 -0.08208 46 7PY 0.04160 0.00000 0.52447 0.19249 0.00000 47 7PZ -0.22645 0.00000 -0.00611 -0.36118 0.00000 48 8D 0 -0.00074 0.00000 -0.00267 0.00176 0.00000 49 8D+1 0.00000 0.00162 0.00000 0.00000 -0.00180 50 8D-1 0.00420 0.00000 -0.00016 -0.00148 0.00000 51 8D+2 0.00168 0.00000 -0.00194 0.00112 0.00000 52 8D-2 0.00000 -0.00177 0.00000 0.00000 0.00369 53 9D 0 -0.00896 0.00000 -0.00397 0.01193 0.00000 54 9D+1 0.00000 0.00001 0.00000 0.00000 -0.00732 55 9D-1 0.01626 0.00000 0.02400 0.02215 0.00000 56 9D+2 0.00431 0.00000 0.03156 0.02052 0.00000 57 9D-2 0.00000 0.00303 0.00000 0.00000 0.02177 58 10F 0 0.00085 0.00000 0.00113 0.00156 0.00000 59 10F+1 0.00000 0.00059 0.00000 0.00000 0.00019 60 10F-1 0.00235 0.00000 0.00055 -0.00012 0.00000 61 10F+2 0.00159 0.00000 0.00289 0.00147 0.00000 62 10F-2 0.00000 0.00026 0.00000 0.00000 -0.00008 63 10F+3 0.00000 0.00024 0.00000 0.00000 0.00041 64 10F-3 -0.00053 0.00000 -0.00266 -0.00086 0.00000 65 3 O 1S 0.00392 0.00000 0.05633 -0.05305 0.00000 66 2S -0.00252 0.00000 -0.07487 0.05055 0.00000 67 3S -0.00015 0.00000 -0.03057 0.02697 0.00000 68 4S -0.03432 0.00000 -0.91412 1.06101 0.00000 69 5PX 0.00000 -0.17400 0.00000 0.00000 0.00769 70 5PY -0.03996 0.00000 -0.11415 -0.00355 0.00000 71 5PZ -0.20714 0.00000 0.02535 0.09951 0.00000 72 6PX 0.00000 -0.20837 0.00000 0.00000 0.01856 73 6PY -0.04963 0.00000 -0.15713 0.04096 0.00000 74 6PZ -0.26371 0.00000 -0.00375 0.14040 0.00000 75 7PX 0.00000 -0.33052 0.00000 0.00000 -0.08208 76 7PY -0.04160 0.00000 -0.52447 0.19249 0.00000 77 7PZ -0.22645 0.00000 -0.00611 0.36118 0.00000 78 8D 0 -0.00074 0.00000 -0.00267 -0.00176 0.00000 79 8D+1 0.00000 0.00162 0.00000 0.00000 -0.00180 80 8D-1 -0.00420 0.00000 0.00016 -0.00148 0.00000 81 8D+2 0.00168 0.00000 -0.00194 -0.00112 0.00000 82 8D-2 0.00000 0.00177 0.00000 0.00000 -0.00369 83 9D 0 -0.00896 0.00000 -0.00397 -0.01193 0.00000 84 9D+1 0.00000 0.00001 0.00000 0.00000 -0.00732 85 9D-1 -0.01626 0.00000 -0.02400 0.02215 0.00000 86 9D+2 0.00431 0.00000 0.03156 -0.02052 0.00000 87 9D-2 0.00000 -0.00303 0.00000 0.00000 -0.02177 88 10F 0 0.00085 0.00000 0.00113 -0.00156 0.00000 89 10F+1 0.00000 0.00059 0.00000 0.00000 0.00019 90 10F-1 -0.00235 0.00000 -0.00055 -0.00012 0.00000 91 10F+2 0.00159 0.00000 0.00289 -0.00147 0.00000 92 10F-2 0.00000 -0.00026 0.00000 0.00000 0.00008 93 10F+3 0.00000 0.00024 0.00000 0.00000 0.00041 94 10F-3 0.00053 0.00000 0.00266 -0.00086 0.00000 21 22 23 24 25 (A1)--V (A1)--V (B2)--V (B1)--V (A1)--V Eigenvalues -- 0.37668 0.43856 0.46521 0.53429 0.56977 1 1 S 1S -0.04738 -0.04269 0.00000 0.00000 0.03376 2 2S -0.02990 0.04199 0.00000 0.00000 0.00899 3 3S -0.84857 -0.65747 0.00000 0.00000 0.57819 4 4S -0.15685 -0.27207 0.00000 0.00000 0.02676 5 5S 2.34613 3.43328 0.00000 0.00000 0.69337 6 6PX 0.00000 0.00000 0.00000 0.00302 0.00000 7 6PY 0.00000 0.00000 0.18007 0.00000 0.00000 8 6PZ 0.08897 -0.12927 0.00000 0.00000 0.07194 9 7PX 0.00000 0.00000 0.00000 0.12764 0.00000 10 7PY 0.00000 0.00000 0.03663 0.00000 0.00000 11 7PZ -1.21905 -0.04884 0.00000 0.00000 -0.56352 12 8PX 0.00000 0.00000 0.00000 -0.02024 0.00000 13 8PY 0.00000 0.00000 -0.24303 0.00000 0.00000 14 8PZ 0.02142 0.17420 0.00000 0.00000 -0.05381 15 9PX 0.00000 0.00000 0.00000 -0.49086 0.00000 16 9PY 0.00000 0.00000 1.83670 0.00000 0.00000 17 9PZ 0.77649 -1.29748 0.00000 0.00000 -0.34555 18 10D 0 -0.11109 -0.11061 0.00000 0.00000 0.77117 19 10D+1 0.00000 0.00000 0.00000 0.93599 0.00000 20 10D-1 0.00000 0.00000 -1.17485 0.00000 0.00000 21 10D+2 -0.18843 -1.02615 0.00000 0.00000 -0.44094 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.01815 -0.00617 0.00000 0.00000 0.15360 24 11D+1 0.00000 0.00000 0.00000 0.15979 0.00000 25 11D-1 0.00000 0.00000 -0.13340 0.00000 0.00000 26 11D+2 0.00742 -0.12055 0.00000 0.00000 -0.00603 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.05509 0.10168 0.00000 0.00000 -0.01245 29 12F+1 0.00000 0.00000 0.00000 -0.01339 0.00000 30 12F-1 0.00000 0.00000 0.05493 0.00000 0.00000 31 12F+2 0.08029 0.17340 0.00000 0.00000 -0.00892 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 -0.02148 0.00000 34 12F-3 0.00000 0.00000 -0.09218 0.00000 0.00000 35 2 O 1S 0.01470 0.01931 0.01043 0.00000 0.03376 36 2S -0.04126 0.05776 0.07531 0.00000 -0.12103 37 3S 0.00251 0.02404 0.02367 0.00000 -0.02727 38 4S -0.70836 -1.84634 -1.61147 0.00000 -0.55123 39 5PX 0.00000 0.00000 0.00000 0.08763 0.00000 40 5PY -0.01588 -0.12937 -0.10018 0.00000 0.07649 41 5PZ 0.02438 0.06517 0.09011 0.00000 0.05079 42 6PX 0.00000 0.00000 0.00000 0.15621 0.00000 43 6PY 0.05998 -0.05080 -0.03317 0.00000 0.09237 44 6PZ -0.00733 0.01568 0.07546 0.00000 0.08814 45 7PX 0.00000 0.00000 0.00000 0.22523 0.00000 46 7PY 0.38024 0.66687 0.59651 0.00000 0.62413 47 7PZ -0.31346 -0.48745 -0.20115 0.00000 -0.06118 48 8D 0 -0.00206 0.00561 -0.00889 0.00000 -0.00675 49 8D+1 0.00000 0.00000 0.00000 -0.00125 0.00000 50 8D-1 -0.00401 -0.00797 -0.00163 0.00000 -0.00083 51 8D+2 -0.00439 -0.00327 -0.00721 0.00000 -0.01240 52 8D-2 0.00000 0.00000 0.00000 0.00847 0.00000 53 9D 0 -0.00694 0.02391 0.01572 0.00000 0.01001 54 9D+1 0.00000 0.00000 0.00000 0.03583 0.00000 55 9D-1 0.08529 0.12018 0.07835 0.00000 0.03390 56 9D+2 0.05642 0.10070 0.07400 0.00000 -0.01292 57 9D-2 0.00000 0.00000 0.00000 0.01307 0.00000 58 10F 0 0.00361 0.00629 0.00193 0.00000 0.00195 59 10F+1 0.00000 0.00000 0.00000 0.00126 0.00000 60 10F-1 0.00056 0.00075 -0.00062 0.00000 -0.00070 61 10F+2 0.00509 0.00854 0.00424 0.00000 0.00138 62 10F-2 0.00000 0.00000 0.00000 -0.00184 0.00000 63 10F+3 0.00000 0.00000 0.00000 0.00016 0.00000 64 10F-3 -0.00334 -0.00593 -0.00424 0.00000 -0.00034 65 3 O 1S 0.01470 0.01931 -0.01043 0.00000 0.03376 66 2S -0.04126 0.05776 -0.07531 0.00000 -0.12103 67 3S 0.00251 0.02404 -0.02367 0.00000 -0.02727 68 4S -0.70836 -1.84634 1.61147 0.00000 -0.55123 69 5PX 0.00000 0.00000 0.00000 0.08763 0.00000 70 5PY 0.01588 0.12937 -0.10018 0.00000 -0.07649 71 5PZ 0.02438 0.06517 -0.09011 0.00000 0.05079 72 6PX 0.00000 0.00000 0.00000 0.15621 0.00000 73 6PY -0.05998 0.05080 -0.03317 0.00000 -0.09237 74 6PZ -0.00733 0.01568 -0.07546 0.00000 0.08814 75 7PX 0.00000 0.00000 0.00000 0.22523 0.00000 76 7PY -0.38024 -0.66687 0.59651 0.00000 -0.62413 77 7PZ -0.31346 -0.48745 0.20115 0.00000 -0.06118 78 8D 0 -0.00206 0.00561 0.00889 0.00000 -0.00675 79 8D+1 0.00000 0.00000 0.00000 -0.00125 0.00000 80 8D-1 0.00401 0.00797 -0.00163 0.00000 0.00083 81 8D+2 -0.00439 -0.00327 0.00721 0.00000 -0.01240 82 8D-2 0.00000 0.00000 0.00000 -0.00847 0.00000 83 9D 0 -0.00694 0.02391 -0.01572 0.00000 0.01001 84 9D+1 0.00000 0.00000 0.00000 0.03583 0.00000 85 9D-1 -0.08529 -0.12018 0.07835 0.00000 -0.03390 86 9D+2 0.05642 0.10070 -0.07400 0.00000 -0.01292 87 9D-2 0.00000 0.00000 0.00000 -0.01307 0.00000 88 10F 0 0.00361 0.00629 -0.00193 0.00000 0.00195 89 10F+1 0.00000 0.00000 0.00000 0.00126 0.00000 90 10F-1 -0.00056 -0.00075 -0.00062 0.00000 0.00070 91 10F+2 0.00509 0.00854 -0.00424 0.00000 0.00138 92 10F-2 0.00000 0.00000 0.00000 0.00184 0.00000 93 10F+3 0.00000 0.00000 0.00000 0.00016 0.00000 94 10F-3 0.00334 0.00593 -0.00424 0.00000 0.00034 26 27 28 29 30 (A2)--V (B2)--V (A1)--V (A2)--V (A1)--V Eigenvalues -- 0.62807 0.66062 0.69192 0.80139 0.80283 1 1 S 1S 0.00000 0.00000 0.04900 0.00000 -0.02042 2 2S 0.00000 0.00000 0.13659 0.00000 -0.02112 3 3S 0.00000 0.00000 1.08439 0.00000 -0.38646 4 4S 0.00000 0.00000 0.02965 0.00000 -0.03297 5 5S 0.00000 0.00000 1.01007 0.00000 -0.02265 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 -0.06452 0.00000 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.00922 0.00000 -0.04801 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 2.07870 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 -0.79464 0.00000 0.18666 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 -0.05591 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 0.03121 0.00000 0.06665 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00904 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.10023 0.00000 -0.87813 18 10D 0 0.00000 0.00000 -0.46787 0.00000 0.54535 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 -0.68429 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 -0.49348 0.00000 0.36377 22 10D-2 1.09471 0.00000 0.00000 -0.27144 0.00000 23 11D 0 0.00000 0.00000 -0.11083 0.00000 0.05664 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 -0.07543 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 -0.08803 0.00000 -0.00377 27 11D-2 0.19230 0.00000 0.00000 -0.02598 0.00000 28 12F 0 0.00000 0.00000 0.01905 0.00000 -0.04001 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12F-1 0.00000 0.00145 0.00000 0.00000 0.00000 31 12F+2 0.00000 0.00000 0.05208 0.00000 -0.00181 32 12F-2 0.00401 0.00000 0.00000 0.11693 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00000 -0.07260 0.00000 0.00000 0.00000 35 2 O 1S 0.00000 0.04232 0.03237 0.00000 -0.00136 36 2S 0.00000 -0.11871 -0.03271 0.00000 -0.01412 37 3S 0.00000 -0.01109 -0.00434 0.00000 -0.00353 38 4S 0.00000 -1.23641 -0.91534 0.00000 0.14717 39 5PX -0.09587 0.00000 0.00000 -0.16625 0.00000 40 5PY 0.00000 -0.02176 -0.08862 0.00000 -0.09671 41 5PZ 0.00000 0.03967 -0.05944 0.00000 -0.10554 42 6PX -0.15044 0.00000 0.00000 -0.54010 0.00000 43 6PY 0.00000 -0.02670 -0.24889 0.00000 -0.30583 44 6PZ 0.00000 0.10136 -0.09962 0.00000 -0.39028 45 7PX -0.43849 0.00000 0.00000 1.01693 0.00000 46 7PY 0.00000 1.34677 1.04870 0.00000 0.40421 47 7PZ 0.00000 -0.86111 -0.62204 0.00000 1.16932 48 8D 0 0.00000 -0.00307 0.00098 0.00000 -0.01163 49 8D+1 0.01009 0.00000 0.00000 -0.00729 0.00000 50 8D-1 0.00000 -0.02440 -0.01917 0.00000 0.01354 51 8D+2 0.00000 -0.01907 -0.01288 0.00000 -0.00536 52 8D-2 -0.01363 0.00000 0.00000 0.01107 0.00000 53 9D 0 0.00000 0.02242 0.00857 0.00000 0.01355 54 9D+1 0.02500 0.00000 0.00000 0.01409 0.00000 55 9D-1 0.00000 0.09982 0.02143 0.00000 -0.00966 56 9D+2 0.00000 0.09049 0.05135 0.00000 0.02671 57 9D-2 0.01800 0.00000 0.00000 0.00140 0.00000 58 10F 0 0.00000 0.00482 0.00217 0.00000 -0.00073 59 10F+1 0.00138 0.00000 0.00000 0.00035 0.00000 60 10F-1 0.00000 0.00273 0.00156 0.00000 -0.00158 61 10F+2 0.00000 0.00916 0.00495 0.00000 -0.00171 62 10F-2 0.00149 0.00000 0.00000 -0.00257 0.00000 63 10F+3 0.00315 0.00000 0.00000 -0.00247 0.00000 64 10F-3 0.00000 -0.00598 -0.00454 0.00000 -0.00145 65 3 O 1S 0.00000 -0.04232 0.03237 0.00000 -0.00136 66 2S 0.00000 0.11871 -0.03271 0.00000 -0.01412 67 3S 0.00000 0.01109 -0.00434 0.00000 -0.00353 68 4S 0.00000 1.23641 -0.91534 0.00000 0.14717 69 5PX 0.09587 0.00000 0.00000 0.16625 0.00000 70 5PY 0.00000 -0.02176 0.08862 0.00000 0.09671 71 5PZ 0.00000 -0.03967 -0.05944 0.00000 -0.10554 72 6PX 0.15044 0.00000 0.00000 0.54010 0.00000 73 6PY 0.00000 -0.02670 0.24889 0.00000 0.30583 74 6PZ 0.00000 -0.10136 -0.09962 0.00000 -0.39028 75 7PX 0.43849 0.00000 0.00000 -1.01693 0.00000 76 7PY 0.00000 1.34677 -1.04870 0.00000 -0.40421 77 7PZ 0.00000 0.86111 -0.62204 0.00000 1.16932 78 8D 0 0.00000 0.00307 0.00098 0.00000 -0.01163 79 8D+1 -0.01009 0.00000 0.00000 0.00729 0.00000 80 8D-1 0.00000 -0.02440 0.01917 0.00000 -0.01354 81 8D+2 0.00000 0.01907 -0.01288 0.00000 -0.00536 82 8D-2 -0.01363 0.00000 0.00000 0.01107 0.00000 83 9D 0 0.00000 -0.02242 0.00857 0.00000 0.01355 84 9D+1 -0.02500 0.00000 0.00000 -0.01409 0.00000 85 9D-1 0.00000 0.09982 -0.02143 0.00000 0.00966 86 9D+2 0.00000 -0.09049 0.05135 0.00000 0.02671 87 9D-2 0.01800 0.00000 0.00000 0.00140 0.00000 88 10F 0 0.00000 -0.00482 0.00217 0.00000 -0.00073 89 10F+1 -0.00138 0.00000 0.00000 -0.00035 0.00000 90 10F-1 0.00000 0.00273 -0.00156 0.00000 0.00158 91 10F+2 0.00000 -0.00916 0.00495 0.00000 -0.00171 92 10F-2 0.00149 0.00000 0.00000 -0.00257 0.00000 93 10F+3 -0.00315 0.00000 0.00000 0.00247 0.00000 94 10F-3 0.00000 -0.00598 0.00454 0.00000 0.00145 31 32 33 34 35 (B1)--V (B2)--V (A1)--V (B2)--V (B2)--V Eigenvalues -- 0.87501 0.88754 0.97403 1.13759 1.37004 1 1 S 1S 0.00000 0.00000 -0.00567 0.00000 0.00000 2 2S 0.00000 0.00000 0.18522 0.00000 0.00000 3 3S 0.00000 0.00000 0.26375 0.00000 0.00000 4 4S 0.00000 0.00000 0.01672 0.00000 0.00000 5 5S 0.00000 0.00000 -0.87965 0.00000 0.00000 6 6PX -0.04056 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 -0.05371 0.00000 0.16355 0.05130 8 6PZ 0.00000 0.00000 -0.06910 0.00000 0.00000 9 7PX -0.02901 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.44970 0.00000 -0.52524 -0.92428 11 7PZ 0.00000 0.00000 0.35039 0.00000 0.00000 12 8PX 0.07101 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.04732 0.00000 -0.19467 -0.06481 14 8PZ 0.00000 0.00000 0.04608 0.00000 0.00000 15 9PX -0.91673 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 -0.56560 0.00000 -0.69202 -1.66485 17 9PZ 0.00000 0.00000 0.01753 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.42177 0.00000 0.00000 19 10D+1 0.30286 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 -0.37953 0.00000 1.25526 0.57679 21 10D+2 0.00000 0.00000 1.07586 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.07888 0.00000 0.00000 24 11D+1 0.06646 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 -0.00049 0.00000 -0.03944 0.24977 26 11D+2 0.00000 0.00000 -0.00121 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00000 0.00000 0.08051 0.00000 0.00000 29 12F+1 -0.01309 0.00000 0.00000 0.00000 0.00000 30 12F-1 0.00000 0.14050 0.00000 0.07871 -0.09239 31 12F+2 0.00000 0.00000 0.09461 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.10103 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.02913 0.00000 -0.21457 0.24094 35 2 O 1S 0.00000 0.00093 -0.01732 -0.02382 -0.00267 36 2S 0.00000 0.02604 0.25020 0.22898 -0.91195 37 3S 0.00000 0.00681 0.05276 0.05668 -0.21277 38 4S 0.00000 -0.20059 0.44682 0.79540 2.83142 39 5PX -0.15778 0.00000 0.00000 0.00000 0.00000 40 5PY 0.00000 -0.04806 -0.10545 -0.16132 -0.06843 41 5PZ 0.00000 -0.14993 0.13049 0.06078 -0.00244 42 6PX -0.55246 0.00000 0.00000 0.00000 0.00000 43 6PY 0.00000 -0.17549 -0.32973 -0.48197 -0.29510 44 6PZ 0.00000 -0.49245 0.36292 0.14571 0.04546 45 7PX 1.22173 0.00000 0.00000 0.00000 0.00000 46 7PY 0.00000 0.76352 0.31235 0.16632 -0.41149 47 7PZ 0.00000 0.84402 -0.03748 -0.07712 0.57909 48 8D 0 0.00000 -0.01154 -0.00793 0.00399 0.00291 49 8D+1 -0.00622 0.00000 0.00000 0.00000 0.00000 50 8D-1 0.00000 0.00144 0.00091 -0.00390 0.01218 51 8D+2 0.00000 -0.00790 -0.00716 0.00308 0.00868 52 8D-2 0.01252 0.00000 0.00000 0.00000 0.00000 53 9D 0 0.00000 0.01125 -0.04212 0.07127 -0.02024 54 9D+1 0.00017 0.00000 0.00000 0.00000 0.00000 55 9D-1 0.00000 0.00797 -0.01961 0.12163 0.05303 56 9D+2 0.00000 -0.01853 0.04452 -0.07643 0.10800 57 9D-2 0.00329 0.00000 0.00000 0.00000 0.00000 58 10F 0 0.00000 0.00283 0.00019 0.00641 -0.00285 59 10F+1 0.00149 0.00000 0.00000 0.00000 0.00000 60 10F-1 0.00000 -0.00700 -0.00227 0.00646 -0.00208 61 10F+2 0.00000 -0.00006 0.00197 0.00633 -0.00508 62 10F-2 -0.00283 0.00000 0.00000 0.00000 0.00000 63 10F+3 -0.00297 0.00000 0.00000 0.00000 0.00000 64 10F-3 0.00000 -0.00217 -0.00445 0.00120 0.00297 65 3 O 1S 0.00000 -0.00093 -0.01732 0.02382 0.00267 66 2S 0.00000 -0.02604 0.25020 -0.22898 0.91195 67 3S 0.00000 -0.00681 0.05276 -0.05668 0.21277 68 4S 0.00000 0.20059 0.44682 -0.79540 -2.83142 69 5PX -0.15778 0.00000 0.00000 0.00000 0.00000 70 5PY 0.00000 -0.04806 0.10545 -0.16132 -0.06843 71 5PZ 0.00000 0.14993 0.13049 -0.06078 0.00244 72 6PX -0.55246 0.00000 0.00000 0.00000 0.00000 73 6PY 0.00000 -0.17549 0.32973 -0.48197 -0.29510 74 6PZ 0.00000 0.49245 0.36292 -0.14571 -0.04546 75 7PX 1.22173 0.00000 0.00000 0.00000 0.00000 76 7PY 0.00000 0.76352 -0.31235 0.16632 -0.41149 77 7PZ 0.00000 -0.84402 -0.03748 0.07712 -0.57909 78 8D 0 0.00000 0.01154 -0.00793 -0.00399 -0.00291 79 8D+1 -0.00622 0.00000 0.00000 0.00000 0.00000 80 8D-1 0.00000 0.00144 -0.00091 -0.00390 0.01218 81 8D+2 0.00000 0.00790 -0.00716 -0.00308 -0.00868 82 8D-2 -0.01252 0.00000 0.00000 0.00000 0.00000 83 9D 0 0.00000 -0.01125 -0.04212 -0.07127 0.02024 84 9D+1 0.00017 0.00000 0.00000 0.00000 0.00000 85 9D-1 0.00000 0.00797 0.01961 0.12163 0.05303 86 9D+2 0.00000 0.01853 0.04452 0.07643 -0.10800 87 9D-2 -0.00329 0.00000 0.00000 0.00000 0.00000 88 10F 0 0.00000 -0.00283 0.00019 -0.00641 0.00285 89 10F+1 0.00149 0.00000 0.00000 0.00000 0.00000 90 10F-1 0.00000 -0.00700 0.00227 0.00646 -0.00208 91 10F+2 0.00000 0.00006 0.00197 -0.00633 0.00508 92 10F-2 0.00283 0.00000 0.00000 0.00000 0.00000 93 10F+3 -0.00297 0.00000 0.00000 0.00000 0.00000 94 10F-3 0.00000 -0.00217 0.00445 0.00120 0.00297 36 37 38 39 40 (A1)--V (B1)--V (A2)--V (A1)--V (B2)--V Eigenvalues -- 1.46968 1.51569 1.53309 1.60314 1.65001 1 1 S 1S 0.00466 0.00000 0.00000 -0.00332 0.00000 2 2S -0.07396 0.00000 0.00000 -0.05966 0.00000 3 3S -0.07191 0.00000 0.00000 -0.15700 0.00000 4 4S -0.12246 0.00000 0.00000 0.06061 0.00000 5 5S 3.72327 0.00000 0.00000 -0.47952 0.00000 6 6PX 0.00000 -0.00514 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 -0.09936 8 6PZ 0.07132 0.00000 0.00000 0.03089 0.00000 9 7PX 0.00000 -0.16573 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 -1.53867 11 7PZ -0.60139 0.00000 0.00000 0.15569 0.00000 12 8PX 0.00000 0.04024 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.31796 14 8PZ -0.14097 0.00000 0.00000 -0.07172 0.00000 15 9PX 0.00000 0.00923 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 -1.03948 17 9PZ -1.25680 0.00000 0.00000 0.09230 0.00000 18 10D 0 -0.23207 0.00000 0.00000 0.21703 0.00000 19 10D+1 0.00000 0.15548 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 1.58280 21 10D+2 -0.64767 0.00000 0.00000 0.12386 0.00000 22 10D-2 0.00000 0.00000 0.71378 0.00000 0.00000 23 11D 0 0.23167 0.00000 0.00000 -0.01928 0.00000 24 11D+1 0.00000 -0.37466 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.70272 26 11D+2 -0.37876 0.00000 0.00000 -0.23031 0.00000 27 11D-2 0.00000 0.00000 -0.60263 0.00000 0.00000 28 12F 0 0.17444 0.00000 0.00000 0.46450 0.00000 29 12F+1 0.00000 -0.40151 0.00000 0.00000 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.14173 31 12F+2 0.27870 0.00000 0.00000 -0.35671 0.00000 32 12F-2 0.00000 0.00000 0.33692 0.00000 0.00000 33 12F+3 0.00000 -0.28596 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.25002 35 2 O 1S 0.00705 0.00000 0.00000 0.01168 0.02916 36 2S 0.87712 0.00000 0.00000 -0.16274 -0.36417 37 3S 0.21976 0.00000 0.00000 -0.05241 -0.13123 38 4S -3.22677 0.00000 0.00000 0.49886 2.30297 39 5PX 0.00000 -0.04825 0.07765 0.00000 0.00000 40 5PY 0.05063 0.00000 0.00000 0.03040 0.09758 41 5PZ -0.04875 0.00000 0.00000 -0.03007 0.02546 42 6PX 0.00000 -0.07946 0.09591 0.00000 0.00000 43 6PY 0.25144 0.00000 0.00000 0.00858 -0.13391 44 6PZ -0.24554 0.00000 0.00000 -0.02859 0.15567 45 7PX 0.00000 0.08993 -0.30480 0.00000 0.00000 46 7PY 0.83995 0.00000 0.00000 -0.17772 -0.80593 47 7PZ -0.23756 0.00000 0.00000 0.15022 0.26391 48 8D 0 -0.00160 0.00000 0.00000 0.00597 -0.00423 49 8D+1 0.00000 -0.00278 -0.00551 0.00000 0.00000 50 8D-1 -0.01267 0.00000 0.00000 0.00006 -0.00208 51 8D+2 -0.00975 0.00000 0.00000 -0.00493 -0.00438 52 8D-2 0.00000 -0.00574 -0.00139 0.00000 0.00000 53 9D 0 -0.05291 0.00000 0.00000 -0.25310 -0.21235 54 9D+1 0.00000 0.45561 0.16610 0.00000 0.00000 55 9D-1 -0.03800 0.00000 0.00000 -0.26926 0.03326 56 9D+2 -0.06573 0.00000 0.00000 0.30231 -0.41846 57 9D-2 0.00000 0.08242 0.43946 0.00000 0.00000 58 10F 0 0.00856 0.00000 0.00000 -0.00444 -0.00302 59 10F+1 0.00000 0.00363 0.00505 0.00000 0.00000 60 10F-1 0.00491 0.00000 0.00000 0.00462 0.00759 61 10F+2 0.00979 0.00000 0.00000 -0.00336 -0.00269 62 10F-2 0.00000 -0.00396 0.00429 0.00000 0.00000 63 10F+3 0.00000 0.00396 0.00941 0.00000 0.00000 64 10F-3 -0.00253 0.00000 0.00000 -0.00616 0.00479 65 3 O 1S 0.00705 0.00000 0.00000 0.01168 -0.02916 66 2S 0.87712 0.00000 0.00000 -0.16274 0.36417 67 3S 0.21976 0.00000 0.00000 -0.05241 0.13123 68 4S -3.22677 0.00000 0.00000 0.49886 -2.30297 69 5PX 0.00000 -0.04825 -0.07765 0.00000 0.00000 70 5PY -0.05063 0.00000 0.00000 -0.03040 0.09758 71 5PZ -0.04875 0.00000 0.00000 -0.03007 -0.02546 72 6PX 0.00000 -0.07946 -0.09591 0.00000 0.00000 73 6PY -0.25144 0.00000 0.00000 -0.00858 -0.13391 74 6PZ -0.24554 0.00000 0.00000 -0.02859 -0.15567 75 7PX 0.00000 0.08993 0.30480 0.00000 0.00000 76 7PY -0.83995 0.00000 0.00000 0.17772 -0.80593 77 7PZ -0.23756 0.00000 0.00000 0.15022 -0.26391 78 8D 0 -0.00160 0.00000 0.00000 0.00597 0.00423 79 8D+1 0.00000 -0.00278 0.00551 0.00000 0.00000 80 8D-1 0.01267 0.00000 0.00000 -0.00006 -0.00208 81 8D+2 -0.00975 0.00000 0.00000 -0.00493 0.00438 82 8D-2 0.00000 0.00574 -0.00139 0.00000 0.00000 83 9D 0 -0.05291 0.00000 0.00000 -0.25310 0.21235 84 9D+1 0.00000 0.45561 -0.16610 0.00000 0.00000 85 9D-1 0.03800 0.00000 0.00000 0.26926 0.03326 86 9D+2 -0.06573 0.00000 0.00000 0.30231 0.41846 87 9D-2 0.00000 -0.08242 0.43946 0.00000 0.00000 88 10F 0 0.00856 0.00000 0.00000 -0.00444 0.00302 89 10F+1 0.00000 0.00363 -0.00505 0.00000 0.00000 90 10F-1 -0.00491 0.00000 0.00000 -0.00462 0.00759 91 10F+2 0.00979 0.00000 0.00000 -0.00336 0.00269 92 10F-2 0.00000 0.00396 0.00429 0.00000 0.00000 93 10F+3 0.00000 0.00396 -0.00941 0.00000 0.00000 94 10F-3 0.00253 0.00000 0.00000 0.00616 0.00479 41 42 43 44 45 (B1)--V (B2)--V (A1)--V (A1)--V (A2)--V Eigenvalues -- 1.69026 1.72397 1.75051 1.79531 1.81360 1 1 S 1S 0.00000 0.00000 0.01943 0.02028 0.00000 2 2S 0.00000 0.00000 0.05066 0.03411 0.00000 3 3S 0.00000 0.00000 0.41414 0.42505 0.00000 4 4S 0.00000 0.00000 -0.19091 -0.05752 0.00000 5 5S 0.00000 0.00000 3.23869 1.38308 0.00000 6 6PX -0.00606 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.15383 0.00000 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.00527 -0.02344 0.00000 9 7PX -0.23135 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.41763 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 -0.95735 -0.49977 0.00000 12 8PX 0.05539 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 -0.36959 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 0.04185 0.07209 0.00000 15 9PX -0.20388 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 -0.27972 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 -0.97076 0.13602 0.00000 18 10D 0 0.00000 0.00000 0.26719 -1.34196 0.00000 19 10D+1 0.87898 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.51040 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 -1.61279 -1.29483 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 1.19822 23 11D 0 0.00000 0.00000 -0.53752 1.00682 0.00000 24 11D+1 -0.85741 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00810 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.86762 0.48040 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.88720 28 12F 0 0.00000 0.00000 0.45298 0.03715 0.00000 29 12F+1 0.51271 0.00000 0.00000 0.00000 0.00000 30 12F-1 0.00000 0.22626 0.00000 0.00000 0.00000 31 12F+2 0.00000 0.00000 0.25860 0.21796 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 -0.07040 33 12F+3 -0.17757 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.29469 0.00000 0.00000 0.00000 35 2 O 1S 0.00000 -0.01145 -0.02225 -0.01529 0.00000 36 2S 0.00000 0.31649 0.41722 -0.00530 0.00000 37 3S 0.00000 0.08609 0.15333 0.02393 0.00000 38 4S 0.00000 -0.16932 -2.76156 -1.15055 0.00000 39 5PX -0.05619 0.00000 0.00000 0.00000 0.02113 40 5PY 0.00000 -0.05316 -0.03713 -0.00828 0.00000 41 5PZ 0.00000 0.05517 -0.00558 0.04254 0.00000 42 6PX -0.07336 0.00000 0.00000 0.00000 -0.04234 43 6PY 0.00000 -0.13594 0.21954 0.13459 0.00000 44 6PZ 0.00000 0.13896 -0.21174 -0.12518 0.00000 45 7PX 0.32483 0.00000 0.00000 0.00000 -0.38762 46 7PY 0.00000 0.22526 0.86047 0.13514 0.00000 47 7PZ 0.00000 -0.18898 -0.32805 -0.73615 0.00000 48 8D 0 0.00000 0.00086 0.00133 0.00429 0.00000 49 8D+1 0.00289 0.00000 0.00000 0.00000 0.00856 50 8D-1 0.00000 0.00687 0.00072 0.00303 0.00000 51 8D+2 0.00000 -0.00558 0.00163 0.00418 0.00000 52 8D-2 -0.00058 0.00000 0.00000 0.00000 0.00028 53 9D 0 0.00000 -0.47081 0.00072 -0.24822 0.00000 54 9D+1 -0.02142 0.00000 0.00000 0.00000 -0.53587 55 9D-1 0.00000 -0.15427 0.17991 0.20190 0.00000 56 9D+2 0.00000 0.28780 0.16748 0.19015 0.00000 57 9D-2 -0.27403 0.00000 0.00000 0.00000 -0.14023 58 10F 0 0.00000 -0.00319 -0.00318 -0.00281 0.00000 59 10F+1 -0.00318 0.00000 0.00000 0.00000 -0.00944 60 10F-1 0.00000 -0.00374 0.00669 0.02913 0.00000 61 10F+2 0.00000 0.00265 0.00531 0.00854 0.00000 62 10F-2 0.00086 0.00000 0.00000 0.00000 0.02467 63 10F+3 -0.01508 0.00000 0.00000 0.00000 0.01467 64 10F-3 0.00000 -0.01024 -0.01180 0.01231 0.00000 65 3 O 1S 0.00000 0.01145 -0.02225 -0.01529 0.00000 66 2S 0.00000 -0.31649 0.41722 -0.00530 0.00000 67 3S 0.00000 -0.08609 0.15333 0.02393 0.00000 68 4S 0.00000 0.16932 -2.76156 -1.15055 0.00000 69 5PX -0.05619 0.00000 0.00000 0.00000 -0.02113 70 5PY 0.00000 -0.05316 0.03713 0.00828 0.00000 71 5PZ 0.00000 -0.05517 -0.00558 0.04254 0.00000 72 6PX -0.07336 0.00000 0.00000 0.00000 0.04234 73 6PY 0.00000 -0.13594 -0.21954 -0.13459 0.00000 74 6PZ 0.00000 -0.13896 -0.21174 -0.12518 0.00000 75 7PX 0.32483 0.00000 0.00000 0.00000 0.38762 76 7PY 0.00000 0.22526 -0.86047 -0.13514 0.00000 77 7PZ 0.00000 0.18898 -0.32805 -0.73615 0.00000 78 8D 0 0.00000 -0.00086 0.00133 0.00429 0.00000 79 8D+1 0.00289 0.00000 0.00000 0.00000 -0.00856 80 8D-1 0.00000 0.00687 -0.00072 -0.00303 0.00000 81 8D+2 0.00000 0.00558 0.00163 0.00418 0.00000 82 8D-2 0.00058 0.00000 0.00000 0.00000 0.00028 83 9D 0 0.00000 0.47081 0.00072 -0.24822 0.00000 84 9D+1 -0.02142 0.00000 0.00000 0.00000 0.53587 85 9D-1 0.00000 -0.15427 -0.17991 -0.20190 0.00000 86 9D+2 0.00000 -0.28780 0.16748 0.19015 0.00000 87 9D-2 0.27403 0.00000 0.00000 0.00000 -0.14023 88 10F 0 0.00000 0.00319 -0.00318 -0.00281 0.00000 89 10F+1 -0.00318 0.00000 0.00000 0.00000 0.00944 90 10F-1 0.00000 -0.00374 -0.00669 -0.02913 0.00000 91 10F+2 0.00000 -0.00265 0.00531 0.00854 0.00000 92 10F-2 -0.00086 0.00000 0.00000 0.00000 0.02467 93 10F+3 -0.01508 0.00000 0.00000 0.00000 -0.01467 94 10F-3 0.00000 -0.01024 0.01180 -0.01231 0.00000 46 47 48 49 50 (B1)--V (B2)--V (A2)--V (A1)--V (B1)--V Eigenvalues -- 1.84278 1.86159 1.95006 2.05128 2.10038 1 1 S 1S 0.00000 0.00000 0.00000 -0.00131 0.00000 2 2S 0.00000 0.00000 0.00000 -0.07486 0.00000 3 3S 0.00000 0.00000 0.00000 -0.15380 0.00000 4 4S 0.00000 0.00000 0.00000 0.01941 0.00000 5 5S 0.00000 0.00000 0.00000 0.20959 0.00000 6 6PX 0.02859 0.00000 0.00000 0.00000 -0.59899 7 6PY 0.00000 0.03346 0.00000 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.00000 0.14194 0.00000 9 7PX -0.11668 0.00000 0.00000 0.00000 -1.61473 10 7PY 0.00000 -1.46305 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 0.00000 0.46385 0.00000 12 8PX -0.05340 0.00000 0.00000 0.00000 1.73306 13 8PY 0.00000 0.02240 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 0.00000 -0.40742 0.00000 15 9PX 0.16147 0.00000 0.00000 0.00000 0.78904 16 9PY 0.00000 -0.96705 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.00000 -0.31242 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.35488 0.00000 19 10D+1 -0.56814 0.00000 0.00000 0.00000 -0.23396 20 10D-1 0.00000 1.49047 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 -0.32453 0.00000 22 10D-2 0.00000 0.00000 -0.31369 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 -0.44388 0.00000 24 11D+1 0.81223 0.00000 0.00000 0.00000 0.05898 25 11D-1 0.00000 -0.69587 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 -0.01637 0.00000 27 11D-2 0.00000 0.00000 0.66874 0.00000 0.00000 28 12F 0 0.00000 0.00000 0.00000 -0.46862 0.00000 29 12F+1 0.26918 0.00000 0.00000 0.00000 0.20641 30 12F-1 0.00000 -0.40997 0.00000 0.00000 0.00000 31 12F+2 0.00000 0.00000 0.00000 0.55912 0.00000 32 12F-2 0.00000 0.00000 0.57997 0.00000 0.00000 33 12F+3 -0.54389 0.00000 0.00000 0.00000 -0.20124 34 12F-3 0.00000 0.18683 0.00000 0.00000 0.00000 35 2 O 1S 0.00000 0.01110 0.00000 0.00453 0.00000 36 2S 0.00000 -0.09930 0.00000 -0.15073 0.00000 37 3S 0.00000 -0.05261 0.00000 -0.03948 0.00000 38 4S 0.00000 1.85753 0.00000 -0.03176 0.00000 39 5PX -0.03274 0.00000 0.03324 0.00000 0.02053 40 5PY 0.00000 -0.04249 0.00000 0.03361 0.00000 41 5PZ 0.00000 -0.05694 0.00000 -0.01871 0.00000 42 6PX -0.12203 0.00000 0.13096 0.00000 0.04632 43 6PY 0.00000 -0.33148 0.00000 0.13688 0.00000 44 6PZ 0.00000 -0.00573 0.00000 -0.04516 0.00000 45 7PX -0.07991 0.00000 -0.00031 0.00000 -0.20046 46 7PY 0.00000 -0.47280 0.00000 -0.08833 0.00000 47 7PZ 0.00000 0.39098 0.00000 0.10591 0.00000 48 8D 0 0.00000 0.00783 0.00000 0.00113 0.00000 49 8D+1 0.00546 0.00000 -0.00077 0.00000 -0.00055 50 8D-1 0.00000 -0.00711 0.00000 -0.00124 0.00000 51 8D+2 0.00000 0.00113 0.00000 -0.00699 0.00000 52 8D-2 -0.00895 0.00000 0.01063 0.00000 -0.00018 53 9D 0 0.00000 0.06147 0.00000 -0.44148 0.00000 54 9D+1 0.12974 0.00000 -0.43907 0.00000 0.00230 55 9D-1 0.00000 -0.48087 0.00000 -0.11665 0.00000 56 9D+2 0.00000 0.05592 0.00000 0.22806 0.00000 57 9D-2 -0.23028 0.00000 0.09235 0.00000 0.23922 58 10F 0 0.00000 -0.00932 0.00000 -0.00124 0.00000 59 10F+1 0.00781 0.00000 0.00848 0.00000 0.00239 60 10F-1 0.00000 0.01645 0.00000 -0.01171 0.00000 61 10F+2 0.00000 0.00072 0.00000 0.00309 0.00000 62 10F-2 0.01545 0.00000 -0.01957 0.00000 -0.01039 63 10F+3 0.02059 0.00000 -0.01838 0.00000 -0.01525 64 10F-3 0.00000 0.00648 0.00000 0.00227 0.00000 65 3 O 1S 0.00000 -0.01110 0.00000 0.00453 0.00000 66 2S 0.00000 0.09930 0.00000 -0.15073 0.00000 67 3S 0.00000 0.05261 0.00000 -0.03948 0.00000 68 4S 0.00000 -1.85753 0.00000 -0.03176 0.00000 69 5PX -0.03274 0.00000 -0.03324 0.00000 0.02053 70 5PY 0.00000 -0.04249 0.00000 -0.03361 0.00000 71 5PZ 0.00000 0.05694 0.00000 -0.01871 0.00000 72 6PX -0.12203 0.00000 -0.13096 0.00000 0.04632 73 6PY 0.00000 -0.33148 0.00000 -0.13688 0.00000 74 6PZ 0.00000 0.00573 0.00000 -0.04516 0.00000 75 7PX -0.07991 0.00000 0.00031 0.00000 -0.20046 76 7PY 0.00000 -0.47280 0.00000 0.08833 0.00000 77 7PZ 0.00000 -0.39098 0.00000 0.10591 0.00000 78 8D 0 0.00000 -0.00783 0.00000 0.00113 0.00000 79 8D+1 0.00546 0.00000 0.00077 0.00000 -0.00055 80 8D-1 0.00000 -0.00711 0.00000 0.00124 0.00000 81 8D+2 0.00000 -0.00113 0.00000 -0.00699 0.00000 82 8D-2 0.00895 0.00000 0.01063 0.00000 0.00018 83 9D 0 0.00000 -0.06147 0.00000 -0.44148 0.00000 84 9D+1 0.12974 0.00000 0.43907 0.00000 0.00230 85 9D-1 0.00000 -0.48087 0.00000 0.11665 0.00000 86 9D+2 0.00000 -0.05592 0.00000 0.22806 0.00000 87 9D-2 0.23028 0.00000 0.09235 0.00000 -0.23922 88 10F 0 0.00000 0.00932 0.00000 -0.00124 0.00000 89 10F+1 0.00781 0.00000 -0.00848 0.00000 0.00239 90 10F-1 0.00000 0.01645 0.00000 0.01171 0.00000 91 10F+2 0.00000 -0.00072 0.00000 0.00309 0.00000 92 10F-2 -0.01545 0.00000 -0.01957 0.00000 0.01039 93 10F+3 0.02059 0.00000 0.01838 0.00000 -0.01525 94 10F-3 0.00000 0.00648 0.00000 -0.00227 0.00000 51 52 53 54 55 (A1)--V (B2)--V (B1)--V (A1)--V (A1)--V Eigenvalues -- 2.15314 2.16965 2.18728 2.41720 2.57427 1 1 S 1S -0.02519 0.00000 0.00000 0.05649 0.01174 2 2S 0.07394 0.00000 0.00000 -0.33244 -0.14921 3 3S -0.38463 0.00000 0.00000 0.64713 0.02551 4 4S -0.14414 0.00000 0.00000 0.59055 0.25637 5 5S -1.97233 0.00000 0.00000 1.93292 -0.51968 6 6PX 0.00000 0.00000 0.15763 0.00000 0.00000 7 6PY 0.00000 0.34566 0.00000 0.00000 0.00000 8 6PZ 0.53970 0.00000 0.00000 -0.10821 0.23235 9 7PX 0.00000 0.00000 0.61341 0.00000 0.00000 10 7PY 0.00000 1.94376 0.00000 0.00000 0.00000 11 7PZ 2.15391 0.00000 0.00000 -1.92355 1.18146 12 8PX 0.00000 0.00000 -0.49044 0.00000 0.00000 13 8PY 0.00000 -1.01601 0.00000 0.00000 0.00000 14 8PZ -1.59087 0.00000 0.00000 0.43642 -0.78441 15 9PX 0.00000 0.00000 -0.07537 0.00000 0.00000 16 9PY 0.00000 0.07386 0.00000 0.00000 0.00000 17 9PZ -0.26057 0.00000 0.00000 -0.28780 0.34706 18 10D 0 0.22297 0.00000 0.00000 0.28553 -0.97462 19 10D+1 0.00000 0.00000 -0.41015 0.00000 0.00000 20 10D-1 0.00000 -0.28477 0.00000 0.00000 0.00000 21 10D+2 0.64268 0.00000 0.00000 -0.32919 -0.34541 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.21751 0.00000 0.00000 -0.04600 -0.04243 24 11D+1 0.00000 0.00000 0.13679 0.00000 0.00000 25 11D-1 0.00000 -0.08128 0.00000 0.00000 0.00000 26 11D+2 0.21871 0.00000 0.00000 -0.59797 -0.28585 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.01987 0.00000 0.00000 0.42695 0.57476 29 12F+1 0.00000 0.00000 0.71831 0.00000 0.00000 30 12F-1 0.00000 -0.26870 0.00000 0.00000 0.00000 31 12F+2 0.05656 0.00000 0.00000 0.91606 0.08920 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.25806 0.00000 0.00000 34 12F-3 0.00000 0.71832 0.00000 0.00000 0.00000 35 2 O 1S 0.00485 -0.00532 0.00000 0.01337 0.01263 36 2S -0.26513 0.41910 0.00000 -0.10863 -0.30535 37 3S -0.11216 0.13828 0.00000 0.02030 -0.10884 38 4S 1.67854 -1.36326 0.00000 -1.63456 0.50713 39 5PX 0.00000 0.00000 0.01381 0.00000 0.00000 40 5PY -0.00507 -0.02022 0.00000 0.12942 -0.00742 41 5PZ -0.00035 0.01385 0.00000 -0.05997 -0.08910 42 6PX 0.00000 0.00000 0.02154 0.00000 0.00000 43 6PY -0.16332 -0.04510 0.00000 0.46226 0.13889 44 6PZ 0.04200 0.01799 0.00000 -0.26827 -0.05508 45 7PX 0.00000 0.00000 -0.15741 0.00000 0.00000 46 7PY -0.60232 0.67081 0.00000 0.76998 -0.50509 47 7PZ 0.55139 -0.42367 0.00000 -0.08315 -0.48429 48 8D 0 0.00202 -0.00139 0.00000 -0.00370 -0.00324 49 8D+1 0.00000 0.00000 -0.00487 0.00000 0.00000 50 8D-1 0.00319 -0.00059 0.00000 -0.02171 -0.00685 51 8D+2 0.00428 0.00540 0.00000 -0.01756 -0.00923 52 8D-2 0.00000 0.00000 0.00121 0.00000 0.00000 53 9D 0 0.30375 0.23680 0.00000 0.43287 -0.42067 54 9D+1 0.00000 0.00000 0.42659 0.00000 0.00000 55 9D-1 -0.30586 0.29642 0.00000 0.43934 0.65848 56 9D+2 -0.05508 -0.14379 0.00000 0.64171 -0.36914 57 9D-2 0.00000 0.00000 0.43137 0.00000 0.00000 58 10F 0 -0.01767 -0.00128 0.00000 0.00790 -0.02409 59 10F+1 0.00000 0.00000 -0.00818 0.00000 0.00000 60 10F-1 0.01714 0.01028 0.00000 -0.00986 0.00437 61 10F+2 -0.01626 0.02453 0.00000 0.01667 -0.01661 62 10F-2 0.00000 0.00000 0.01655 0.00000 0.00000 63 10F+3 0.00000 0.00000 -0.00554 0.00000 0.00000 64 10F-3 0.02221 -0.01609 0.00000 -0.01465 -0.00368 65 3 O 1S 0.00485 0.00532 0.00000 0.01337 0.01263 66 2S -0.26513 -0.41910 0.00000 -0.10863 -0.30535 67 3S -0.11216 -0.13828 0.00000 0.02030 -0.10884 68 4S 1.67854 1.36326 0.00000 -1.63456 0.50713 69 5PX 0.00000 0.00000 0.01381 0.00000 0.00000 70 5PY 0.00507 -0.02022 0.00000 -0.12942 0.00742 71 5PZ -0.00035 -0.01385 0.00000 -0.05997 -0.08910 72 6PX 0.00000 0.00000 0.02154 0.00000 0.00000 73 6PY 0.16332 -0.04510 0.00000 -0.46226 -0.13889 74 6PZ 0.04200 -0.01799 0.00000 -0.26827 -0.05508 75 7PX 0.00000 0.00000 -0.15741 0.00000 0.00000 76 7PY 0.60232 0.67081 0.00000 -0.76998 0.50509 77 7PZ 0.55139 0.42367 0.00000 -0.08315 -0.48429 78 8D 0 0.00202 0.00139 0.00000 -0.00370 -0.00324 79 8D+1 0.00000 0.00000 -0.00487 0.00000 0.00000 80 8D-1 -0.00319 -0.00059 0.00000 0.02171 0.00685 81 8D+2 0.00428 -0.00540 0.00000 -0.01756 -0.00923 82 8D-2 0.00000 0.00000 -0.00121 0.00000 0.00000 83 9D 0 0.30375 -0.23680 0.00000 0.43287 -0.42067 84 9D+1 0.00000 0.00000 0.42659 0.00000 0.00000 85 9D-1 0.30586 0.29642 0.00000 -0.43934 -0.65848 86 9D+2 -0.05508 0.14379 0.00000 0.64171 -0.36914 87 9D-2 0.00000 0.00000 -0.43137 0.00000 0.00000 88 10F 0 -0.01767 0.00128 0.00000 0.00790 -0.02409 89 10F+1 0.00000 0.00000 -0.00818 0.00000 0.00000 90 10F-1 -0.01714 0.01028 0.00000 0.00986 -0.00437 91 10F+2 -0.01626 -0.02453 0.00000 0.01667 -0.01661 92 10F-2 0.00000 0.00000 -0.01655 0.00000 0.00000 93 10F+3 0.00000 0.00000 -0.00554 0.00000 0.00000 94 10F-3 -0.02221 -0.01609 0.00000 0.01465 0.00368 56 57 58 59 60 (B2)--V (A2)--V (B1)--V (A1)--V (B2)--V Eigenvalues -- 2.60193 2.65118 2.68081 2.74726 2.86904 1 1 S 1S 0.00000 0.00000 0.00000 0.02720 0.00000 2 2S 0.00000 0.00000 0.00000 0.44589 0.00000 3 3S 0.00000 0.00000 0.00000 1.27008 0.00000 4 4S 0.00000 0.00000 0.00000 -0.20356 0.00000 5 5S 0.00000 0.00000 0.00000 -0.28857 0.00000 6 6PX 0.00000 0.00000 0.20089 0.00000 0.00000 7 6PY 0.22490 0.00000 0.00000 0.00000 -0.11004 8 6PZ 0.00000 0.00000 0.00000 0.23437 0.00000 9 7PX 0.00000 0.00000 1.36126 0.00000 0.00000 10 7PY 4.15726 0.00000 0.00000 0.00000 -1.05412 11 7PZ 0.00000 0.00000 0.00000 0.52162 0.00000 12 8PX 0.00000 0.00000 -0.73178 0.00000 0.00000 13 8PY -0.81241 0.00000 0.00000 0.00000 0.41175 14 8PZ 0.00000 0.00000 0.00000 -0.82399 0.00000 15 9PX 0.00000 0.00000 0.15265 0.00000 0.00000 16 9PY 0.40281 0.00000 0.00000 0.00000 -0.11663 17 9PZ 0.00000 0.00000 0.00000 -0.20424 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.30092 0.00000 19 10D+1 0.00000 0.00000 -0.55889 0.00000 0.00000 20 10D-1 -1.04334 0.00000 0.00000 0.00000 -0.53317 21 10D+2 0.00000 0.00000 0.00000 0.70846 0.00000 22 10D-2 0.00000 -1.06130 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 -0.15097 0.00000 24 11D+1 0.00000 0.00000 -0.08723 0.00000 0.00000 25 11D-1 -0.95792 0.00000 0.00000 0.00000 0.05163 26 11D+2 0.00000 0.00000 0.00000 -0.39035 0.00000 27 11D-2 0.00000 -0.10811 0.00000 0.00000 0.00000 28 12F 0 0.00000 0.00000 0.00000 -0.50997 0.00000 29 12F+1 0.00000 0.00000 0.04985 0.00000 0.00000 30 12F-1 0.26264 0.00000 0.00000 0.00000 1.24532 31 12F+2 0.00000 0.00000 0.00000 -0.72990 0.00000 32 12F-2 0.00000 1.09055 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 -1.07034 0.00000 0.00000 34 12F-3 -0.58278 0.00000 0.00000 0.00000 0.58514 35 2 O 1S 0.02928 0.00000 0.00000 0.01107 0.00013 36 2S 0.10074 0.00000 0.00000 0.71205 -0.04816 37 3S 0.08205 0.00000 0.00000 0.20951 -0.03272 38 4S -2.86714 0.00000 0.00000 -0.65898 0.30649 39 5PX 0.00000 0.13260 -0.11637 0.00000 0.00000 40 5PY 0.21519 0.00000 0.00000 0.09094 0.08077 41 5PZ -0.11998 0.00000 0.00000 -0.04213 0.17998 42 6PX 0.00000 0.06285 -0.04714 0.00000 0.00000 43 6PY 0.45577 0.00000 0.00000 -0.46380 -0.02260 44 6PZ -0.27801 0.00000 0.00000 0.28469 0.09899 45 7PX 0.00000 0.61824 -0.59427 0.00000 0.00000 46 7PY 1.38608 0.00000 0.00000 0.67213 0.13380 47 7PZ -0.76864 0.00000 0.00000 -0.25646 0.55971 48 8D 0 -0.00378 0.00000 0.00000 0.00454 -0.02054 49 8D+1 0.00000 -0.00495 0.00964 0.00000 0.00000 50 8D-1 -0.02358 0.00000 0.00000 0.00963 0.01691 51 8D+2 -0.02067 0.00000 0.00000 0.00667 -0.01309 52 8D-2 0.00000 0.01532 -0.01066 0.00000 0.00000 53 9D 0 0.12961 0.00000 0.00000 0.03193 0.76835 54 9D+1 0.00000 0.41114 -0.53103 0.00000 0.00000 55 9D-1 0.74409 0.00000 0.00000 0.37418 -0.45729 56 9D+2 0.78235 0.00000 0.00000 0.40695 0.29254 57 9D-2 0.00000 -0.83989 0.73599 0.00000 0.00000 58 10F 0 0.02842 0.00000 0.00000 0.00682 -0.02116 59 10F+1 0.00000 0.01775 0.01703 0.00000 0.00000 60 10F-1 0.02230 0.00000 0.00000 -0.00646 -0.00051 61 10F+2 0.04097 0.00000 0.00000 -0.02097 -0.01998 62 10F-2 0.00000 -0.00447 0.00597 0.00000 0.00000 63 10F+3 0.00000 -0.00160 0.01250 0.00000 0.00000 64 10F-3 -0.02086 0.00000 0.00000 0.02036 -0.00234 65 3 O 1S -0.02928 0.00000 0.00000 0.01107 -0.00013 66 2S -0.10074 0.00000 0.00000 0.71205 0.04816 67 3S -0.08205 0.00000 0.00000 0.20951 0.03272 68 4S 2.86714 0.00000 0.00000 -0.65898 -0.30649 69 5PX 0.00000 -0.13260 -0.11637 0.00000 0.00000 70 5PY 0.21519 0.00000 0.00000 -0.09094 0.08077 71 5PZ 0.11998 0.00000 0.00000 -0.04213 -0.17998 72 6PX 0.00000 -0.06285 -0.04714 0.00000 0.00000 73 6PY 0.45577 0.00000 0.00000 0.46380 -0.02260 74 6PZ 0.27801 0.00000 0.00000 0.28469 -0.09899 75 7PX 0.00000 -0.61824 -0.59427 0.00000 0.00000 76 7PY 1.38608 0.00000 0.00000 -0.67213 0.13380 77 7PZ 0.76864 0.00000 0.00000 -0.25646 -0.55971 78 8D 0 0.00378 0.00000 0.00000 0.00454 0.02054 79 8D+1 0.00000 0.00495 0.00964 0.00000 0.00000 80 8D-1 -0.02358 0.00000 0.00000 -0.00963 0.01691 81 8D+2 0.02067 0.00000 0.00000 0.00667 0.01309 82 8D-2 0.00000 0.01532 0.01066 0.00000 0.00000 83 9D 0 -0.12961 0.00000 0.00000 0.03193 -0.76835 84 9D+1 0.00000 -0.41114 -0.53103 0.00000 0.00000 85 9D-1 0.74409 0.00000 0.00000 -0.37418 -0.45729 86 9D+2 -0.78235 0.00000 0.00000 0.40695 -0.29254 87 9D-2 0.00000 -0.83989 -0.73599 0.00000 0.00000 88 10F 0 -0.02842 0.00000 0.00000 0.00682 0.02116 89 10F+1 0.00000 -0.01775 0.01703 0.00000 0.00000 90 10F-1 0.02230 0.00000 0.00000 0.00646 -0.00051 91 10F+2 -0.04097 0.00000 0.00000 -0.02097 0.01998 92 10F-2 0.00000 -0.00447 -0.00597 0.00000 0.00000 93 10F+3 0.00000 0.00160 0.01250 0.00000 0.00000 94 10F-3 -0.02086 0.00000 0.00000 -0.02036 -0.00234 61 62 63 64 65 (B2)--V (A1)--V (A1)--V (A2)--V (B1)--V Eigenvalues -- 2.92038 4.08106 4.17289 4.21210 4.23231 1 1 S 1S 0.00000 0.01809 0.00292 0.00000 0.00000 2 2S 0.00000 1.89486 0.05912 0.00000 0.00000 3 3S 0.00000 2.90152 0.14632 0.00000 0.00000 4 4S 0.00000 -2.69169 -0.04051 0.00000 0.00000 5 5S 0.00000 0.03789 -0.26790 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 -0.04445 7 6PY 0.55027 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.00000 -0.09429 -0.02196 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 -0.34595 10 7PY 2.99736 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 -0.75037 -0.22137 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.19186 13 8PY -1.94462 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.31741 0.10680 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.29379 16 9PY 0.43923 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00979 0.27433 0.00000 0.00000 18 10D 0 0.00000 -0.17747 0.11974 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.03082 20 10D-1 -1.68803 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 -0.43081 0.17018 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 -0.21469 0.00000 23 11D 0 0.00000 0.03093 0.07499 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.07440 25 11D-1 0.30416 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00843 0.00511 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 -0.07379 0.00000 28 12F 0 0.00000 0.19913 -0.09272 0.00000 0.00000 29 12F+1 0.00000 0.00000 0.00000 0.00000 -0.02436 30 12F-1 0.39744 0.00000 0.00000 0.00000 0.00000 31 12F+2 0.00000 0.29411 0.00901 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.32519 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.27860 34 12F-3 -0.59602 0.00000 0.00000 0.00000 0.00000 35 2 O 1S -0.00187 0.01600 0.00353 0.00000 0.00000 36 2S -0.46379 -0.08624 0.01628 0.00000 0.00000 37 3S -0.12021 -0.03791 -0.00415 0.00000 0.00000 38 4S -1.34185 -0.71282 0.14719 0.00000 0.00000 39 5PX 0.00000 0.00000 0.00000 -0.86793 -0.87259 40 5PY 0.02798 0.51815 -0.44903 0.00000 0.00000 41 5PZ 0.04075 -0.30356 -0.74856 0.00000 0.00000 42 6PX 0.00000 0.00000 0.00000 1.07909 1.09528 43 6PY 0.57579 -0.33918 0.51263 0.00000 0.00000 44 6PZ -0.31545 0.20524 0.91525 0.00000 0.00000 45 7PX 0.00000 0.00000 0.00000 -0.32519 -0.45228 46 7PY 0.31489 0.55169 -0.18215 0.00000 0.00000 47 7PZ -0.06626 -0.42975 -0.33008 0.00000 0.00000 48 8D 0 0.00084 -0.00764 0.00810 0.00000 0.00000 49 8D+1 0.00000 0.00000 0.00000 0.00288 -0.00149 50 8D-1 -0.00131 -0.00488 -0.00292 0.00000 0.00000 51 8D+2 -0.00945 -0.01739 0.01792 0.00000 0.00000 52 8D-2 0.00000 0.00000 0.00000 0.00076 0.00228 53 9D 0 0.04577 0.01420 0.05948 0.00000 0.00000 54 9D+1 0.00000 0.00000 0.00000 0.07065 0.07900 55 9D-1 -0.24792 0.14931 -0.05141 0.00000 0.00000 56 9D+2 -0.11417 0.07349 0.06832 0.00000 0.00000 57 9D-2 0.00000 0.00000 0.00000 -0.14620 -0.10043 58 10F 0 0.05852 0.03325 0.01851 0.00000 0.00000 59 10F+1 0.00000 0.00000 0.00000 0.02268 -0.03242 60 10F-1 0.01893 0.02703 0.02111 0.00000 0.00000 61 10F+2 0.06858 0.10563 0.02337 0.00000 0.00000 62 10F-2 0.00000 0.00000 0.00000 0.03644 0.03843 63 10F+3 0.00000 0.00000 0.00000 0.04843 0.03305 64 10F-3 -0.04334 -0.09175 0.02455 0.00000 0.00000 65 3 O 1S 0.00187 0.01600 0.00353 0.00000 0.00000 66 2S 0.46379 -0.08624 0.01628 0.00000 0.00000 67 3S 0.12021 -0.03791 -0.00415 0.00000 0.00000 68 4S 1.34185 -0.71282 0.14719 0.00000 0.00000 69 5PX 0.00000 0.00000 0.00000 0.86793 -0.87259 70 5PY 0.02798 -0.51815 0.44903 0.00000 0.00000 71 5PZ -0.04075 -0.30356 -0.74856 0.00000 0.00000 72 6PX 0.00000 0.00000 0.00000 -1.07909 1.09528 73 6PY 0.57579 0.33918 -0.51263 0.00000 0.00000 74 6PZ 0.31545 0.20524 0.91525 0.00000 0.00000 75 7PX 0.00000 0.00000 0.00000 0.32519 -0.45228 76 7PY 0.31489 -0.55169 0.18215 0.00000 0.00000 77 7PZ 0.06626 -0.42975 -0.33008 0.00000 0.00000 78 8D 0 -0.00084 -0.00764 0.00810 0.00000 0.00000 79 8D+1 0.00000 0.00000 0.00000 -0.00288 -0.00149 80 8D-1 -0.00131 0.00488 0.00292 0.00000 0.00000 81 8D+2 0.00945 -0.01739 0.01792 0.00000 0.00000 82 8D-2 0.00000 0.00000 0.00000 0.00076 -0.00228 83 9D 0 -0.04577 0.01420 0.05948 0.00000 0.00000 84 9D+1 0.00000 0.00000 0.00000 -0.07065 0.07900 85 9D-1 -0.24792 -0.14931 0.05141 0.00000 0.00000 86 9D+2 0.11417 0.07349 0.06832 0.00000 0.00000 87 9D-2 0.00000 0.00000 0.00000 -0.14620 0.10043 88 10F 0 -0.05852 0.03325 0.01851 0.00000 0.00000 89 10F+1 0.00000 0.00000 0.00000 -0.02268 -0.03242 90 10F-1 0.01893 -0.02703 -0.02111 0.00000 0.00000 91 10F+2 -0.06858 0.10563 0.02337 0.00000 0.00000 92 10F-2 0.00000 0.00000 0.00000 0.03644 -0.03843 93 10F+3 0.00000 0.00000 0.00000 -0.04843 0.03305 94 10F-3 -0.04334 0.09175 -0.02455 0.00000 0.00000 66 67 68 69 70 (B2)--V (B2)--V (A2)--V (B2)--V (A1)--V Eigenvalues -- 4.35645 5.15728 5.51340 5.51820 5.52227 1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.01472 2 2S 0.00000 0.00000 0.00000 0.00000 0.46020 3 3S 0.00000 0.00000 0.00000 0.00000 0.89749 4 4S 0.00000 0.00000 0.00000 0.00000 -0.67827 5 5S 0.00000 0.00000 0.00000 0.00000 0.46580 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY -0.00067 0.17246 0.00000 0.00040 0.00000 8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.02352 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY -0.19981 3.75649 0.00000 0.12695 0.00000 11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.46846 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.02042 -0.77762 0.00000 -0.01327 0.00000 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.09743 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.37245 0.97089 0.00000 0.05539 0.00000 17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.11128 18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.02255 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 -0.35513 -1.70912 0.00000 -0.07947 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 -0.26919 22 10D-2 0.00000 0.00000 0.01589 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.02501 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.08367 -0.48164 0.00000 0.00115 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.10537 27 11D-2 0.00000 0.00000 0.02720 0.00000 0.00000 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.06466 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12F-1 0.49258 0.19575 0.00000 -0.02070 0.00000 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.09267 32 12F-2 0.00000 0.00000 0.05250 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.15202 -0.48593 0.00000 0.00970 0.00000 35 2 O 1S -0.00673 0.09303 0.00000 0.00604 0.00651 36 2S -0.02970 0.14993 0.00000 0.01686 0.03202 37 3S 0.00217 -0.11194 0.00000 -0.00774 0.01655 38 4S -0.19167 -2.97810 0.00000 -0.12381 -0.62343 39 5PX 0.00000 0.00000 -0.00248 0.00000 0.00000 40 5PY -0.37798 -0.78037 0.00000 -0.03371 -0.11322 41 5PZ -0.75991 0.37812 0.00000 0.00915 0.07413 42 6PX 0.00000 0.00000 0.01018 0.00000 0.00000 43 6PY 0.54766 1.63171 0.00000 0.06321 0.26265 44 6PZ 1.01884 -0.80441 0.00000 -0.01827 -0.17026 45 7PX 0.00000 0.00000 -0.00625 0.00000 0.00000 46 7PY -0.22719 0.63950 0.00000 0.01297 0.19889 47 7PZ -0.33781 -0.43987 0.00000 -0.02961 -0.09888 48 8D 0 -0.00524 0.01825 0.00000 0.00216 -0.00687 49 8D+1 0.00000 0.00000 -0.02788 0.00000 0.00000 50 8D-1 0.00796 0.04858 0.00000 0.02087 0.00293 51 8D+2 -0.02689 -0.00374 0.00000 -0.01372 0.02345 52 8D-2 0.00000 0.00000 0.00039 0.00000 0.00000 53 9D 0 0.19474 0.08787 0.00000 -0.00140 0.01808 54 9D+1 0.00000 0.00000 0.01283 0.00000 0.00000 55 9D-1 -0.13919 0.42805 0.00000 0.00821 0.09838 56 9D+2 0.03709 0.37149 0.00000 0.01139 0.08511 57 9D-2 0.00000 0.00000 -0.00243 0.00000 0.00000 58 10F 0 -0.03463 0.01565 0.00000 -0.13915 -0.48283 59 10F+1 0.00000 0.00000 0.03436 0.00000 0.00000 60 10F-1 0.10512 0.00697 0.00000 -0.18514 -0.19735 61 10F+2 0.01140 -0.14753 0.00000 0.46475 0.41464 62 10F-2 0.00000 0.00000 0.54270 0.00000 0.00000 63 10F+3 0.00000 0.00000 -0.45312 0.00000 0.00000 64 10F-3 0.00652 0.11419 0.00000 0.47986 0.19051 65 3 O 1S 0.00673 -0.09303 0.00000 -0.00604 0.00651 66 2S 0.02970 -0.14993 0.00000 -0.01686 0.03202 67 3S -0.00217 0.11194 0.00000 0.00774 0.01655 68 4S 0.19167 2.97810 0.00000 0.12381 -0.62343 69 5PX 0.00000 0.00000 0.00248 0.00000 0.00000 70 5PY -0.37798 -0.78037 0.00000 -0.03371 0.11322 71 5PZ 0.75991 -0.37812 0.00000 -0.00915 0.07413 72 6PX 0.00000 0.00000 -0.01018 0.00000 0.00000 73 6PY 0.54766 1.63171 0.00000 0.06321 -0.26265 74 6PZ -1.01884 0.80441 0.00000 0.01827 -0.17026 75 7PX 0.00000 0.00000 0.00625 0.00000 0.00000 76 7PY -0.22719 0.63950 0.00000 0.01297 -0.19889 77 7PZ 0.33781 0.43987 0.00000 0.02961 -0.09888 78 8D 0 0.00524 -0.01825 0.00000 -0.00216 -0.00687 79 8D+1 0.00000 0.00000 0.02788 0.00000 0.00000 80 8D-1 0.00796 0.04858 0.00000 0.02087 -0.00293 81 8D+2 0.02689 0.00374 0.00000 0.01372 0.02345 82 8D-2 0.00000 0.00000 0.00039 0.00000 0.00000 83 9D 0 -0.19474 -0.08787 0.00000 0.00140 0.01808 84 9D+1 0.00000 0.00000 -0.01283 0.00000 0.00000 85 9D-1 -0.13919 0.42805 0.00000 0.00821 -0.09838 86 9D+2 -0.03709 -0.37149 0.00000 -0.01139 0.08511 87 9D-2 0.00000 0.00000 -0.00243 0.00000 0.00000 88 10F 0 0.03463 -0.01565 0.00000 0.13915 -0.48283 89 10F+1 0.00000 0.00000 -0.03436 0.00000 0.00000 90 10F-1 0.10512 0.00697 0.00000 -0.18514 0.19735 91 10F+2 -0.01140 0.14753 0.00000 -0.46475 0.41464 92 10F-2 0.00000 0.00000 0.54270 0.00000 0.00000 93 10F+3 0.00000 0.00000 0.45312 0.00000 0.00000 94 10F-3 0.00652 0.11419 0.00000 0.47986 -0.19051 71 72 73 74 75 (B1)--V (A2)--V (B2)--V (A1)--V (B1)--V Eigenvalues -- 5.52842 5.53533 5.60376 5.60503 5.64949 1 1 S 1S 0.00000 0.00000 0.00000 0.02577 0.00000 2 2S 0.00000 0.00000 0.00000 0.91411 0.00000 3 3S 0.00000 0.00000 0.00000 1.70979 0.00000 4 4S 0.00000 0.00000 0.00000 -1.35843 0.00000 5 5S 0.00000 0.00000 0.00000 0.86159 0.00000 6 6PX -0.00812 0.00000 0.00000 0.00000 -0.01405 7 6PY 0.00000 0.00000 0.07101 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.00000 -0.07425 0.00000 9 7PX 0.01133 0.00000 0.00000 0.00000 0.10620 10 7PY 0.00000 0.00000 0.82021 0.00000 0.00000 11 7PZ 0.00000 0.00000 0.00000 -0.89118 0.00000 12 8PX 0.01716 0.00000 0.00000 0.00000 0.01061 13 8PY 0.00000 0.00000 -0.26963 0.00000 0.00000 14 8PZ 0.00000 0.00000 0.00000 0.26472 0.00000 15 9PX -0.00242 0.00000 0.00000 0.00000 -0.00670 16 9PY 0.00000 0.00000 0.19196 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.00000 -0.22036 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.01957 0.00000 19 10D+1 0.00110 0.00000 0.00000 0.00000 -0.07549 20 10D-1 0.00000 0.00000 -0.37914 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 -0.51546 0.00000 22 10D-2 0.00000 0.01038 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 -0.12978 0.00000 24 11D+1 -0.03192 0.00000 0.00000 0.00000 -0.09890 25 11D-1 0.00000 0.00000 -0.06518 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 -0.21795 0.00000 27 11D-2 0.00000 -0.08746 0.00000 0.00000 0.00000 28 12F 0 0.00000 0.00000 0.00000 0.00932 0.00000 29 12F+1 -0.01715 0.00000 0.00000 0.00000 0.17416 30 12F-1 0.00000 0.00000 0.15936 0.00000 0.00000 31 12F+2 0.00000 0.00000 0.00000 0.23786 0.00000 32 12F-2 0.00000 -0.07207 0.00000 0.00000 0.00000 33 12F+3 0.01773 0.00000 0.00000 0.00000 -0.02473 34 12F-3 0.00000 0.00000 -0.25137 0.00000 0.00000 35 2 O 1S 0.00000 0.00000 0.03394 0.02298 0.00000 36 2S 0.00000 0.00000 0.01818 0.06991 0.00000 37 3S 0.00000 0.00000 -0.07260 0.00530 0.00000 38 4S 0.00000 0.00000 -0.59424 -1.16000 0.00000 39 5PX -0.00908 0.00816 0.00000 0.00000 0.02552 40 5PY 0.00000 0.00000 -0.09147 -0.21094 0.00000 41 5PZ 0.00000 0.00000 0.03948 0.11725 0.00000 42 6PX 0.01916 -0.02404 0.00000 0.00000 -0.03470 43 6PY 0.00000 0.00000 0.28661 0.50965 0.00000 44 6PZ 0.00000 0.00000 -0.13457 -0.28331 0.00000 45 7PX -0.01406 0.01227 0.00000 0.00000 -0.04175 46 7PY 0.00000 0.00000 0.14768 0.35402 0.00000 47 7PZ 0.00000 0.00000 -0.07498 -0.18478 0.00000 48 8D 0 0.00000 0.00000 -0.01639 -0.07197 0.00000 49 8D+1 -0.00647 0.03875 0.00000 0.00000 0.02005 50 8D-1 0.00000 0.00000 -0.04997 -0.01590 0.00000 51 8D+2 0.00000 0.00000 0.01474 0.03087 0.00000 52 8D-2 0.01969 -0.01737 0.00000 0.00000 0.12367 53 9D 0 0.00000 0.00000 0.02675 0.04453 0.00000 54 9D+1 0.00173 -0.01577 0.00000 0.00000 -0.00705 55 9D-1 0.00000 0.00000 0.08032 0.17274 0.00000 56 9D+2 0.00000 0.00000 0.07878 0.17103 0.00000 57 9D-2 -0.00721 0.01037 0.00000 0.00000 0.01449 58 10F 0 0.00000 0.00000 -0.61229 -0.38243 0.00000 59 10F+1 0.55239 0.69192 0.00000 0.00000 0.27938 60 10F-1 0.00000 0.00000 -0.16199 0.42152 0.00000 61 10F+2 0.00000 0.00000 0.06249 -0.23013 0.00000 62 10F-2 0.41062 -0.12094 0.00000 0.00000 -0.12252 63 10F+3 -0.16202 -0.08992 0.00000 0.00000 0.64260 64 10F-3 0.00000 0.00000 -0.30945 -0.23003 0.00000 65 3 O 1S 0.00000 0.00000 -0.03394 0.02298 0.00000 66 2S 0.00000 0.00000 -0.01818 0.06991 0.00000 67 3S 0.00000 0.00000 0.07260 0.00530 0.00000 68 4S 0.00000 0.00000 0.59424 -1.16000 0.00000 69 5PX -0.00908 -0.00816 0.00000 0.00000 0.02552 70 5PY 0.00000 0.00000 -0.09147 0.21094 0.00000 71 5PZ 0.00000 0.00000 -0.03948 0.11725 0.00000 72 6PX 0.01916 0.02404 0.00000 0.00000 -0.03470 73 6PY 0.00000 0.00000 0.28661 -0.50965 0.00000 74 6PZ 0.00000 0.00000 0.13457 -0.28331 0.00000 75 7PX -0.01406 -0.01227 0.00000 0.00000 -0.04175 76 7PY 0.00000 0.00000 0.14768 -0.35402 0.00000 77 7PZ 0.00000 0.00000 0.07498 -0.18478 0.00000 78 8D 0 0.00000 0.00000 0.01639 -0.07197 0.00000 79 8D+1 -0.00647 -0.03875 0.00000 0.00000 0.02005 80 8D-1 0.00000 0.00000 -0.04997 0.01590 0.00000 81 8D+2 0.00000 0.00000 -0.01474 0.03087 0.00000 82 8D-2 -0.01969 -0.01737 0.00000 0.00000 -0.12367 83 9D 0 0.00000 0.00000 -0.02675 0.04453 0.00000 84 9D+1 0.00173 0.01577 0.00000 0.00000 -0.00705 85 9D-1 0.00000 0.00000 0.08032 -0.17274 0.00000 86 9D+2 0.00000 0.00000 -0.07878 0.17103 0.00000 87 9D-2 0.00721 0.01037 0.00000 0.00000 -0.01449 88 10F 0 0.00000 0.00000 0.61229 -0.38243 0.00000 89 10F+1 0.55239 -0.69192 0.00000 0.00000 0.27938 90 10F-1 0.00000 0.00000 -0.16199 -0.42152 0.00000 91 10F+2 0.00000 0.00000 -0.06249 -0.23013 0.00000 92 10F-2 -0.41062 -0.12094 0.00000 0.00000 0.12252 93 10F+3 -0.16202 0.08992 0.00000 0.00000 0.64260 94 10F-3 0.00000 0.00000 -0.30945 0.23003 0.00000 76 77 78 79 80 (A1)--V (A1)--V (B1)--V (A2)--V (B2)--V Eigenvalues -- 5.70307 5.79970 5.84238 5.86065 6.00382 1 1 S 1S 0.01024 0.03768 0.00000 0.00000 0.00000 2 2S 0.75233 1.50647 0.00000 0.00000 0.00000 3 3S 1.18047 2.70894 0.00000 0.00000 0.00000 4 4S -1.14030 -2.27219 0.00000 0.00000 0.00000 5 5S 0.44149 1.51688 0.00000 0.00000 0.00000 6 6PX 0.00000 0.00000 -0.01081 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 -0.13682 8 6PZ -0.09473 -0.10302 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 0.28593 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.36990 11 7PZ -0.53108 -1.64386 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 -0.03587 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.37944 14 8PZ 0.29840 0.44621 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 -0.03997 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.12930 17 9PZ -0.06384 -0.22479 0.00000 0.00000 0.00000 18 10D 0 -0.14873 -0.23939 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 -0.02492 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.12305 21 10D+2 -0.37809 -0.98203 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.11500 0.00000 23 11D 0 -0.12551 0.16533 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 -0.13000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.29842 26 11D+2 -0.02393 -0.02299 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.26057 0.00000 28 12F 0 0.23518 0.23822 0.00000 0.00000 0.00000 29 12F+1 0.00000 0.00000 -0.07048 0.00000 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00000 -0.33994 31 12F+2 0.11442 0.47870 0.00000 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 -0.36948 0.00000 33 12F+3 0.00000 0.00000 -0.39819 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 -0.30776 35 2 O 1S 0.02004 0.04463 0.00000 0.00000 0.05701 36 2S -0.00562 0.06076 0.00000 0.00000 0.16441 37 3S -0.03796 -0.04539 0.00000 0.00000 -0.07057 38 4S -0.61403 -1.87187 0.00000 0.00000 -0.44150 39 5PX 0.00000 0.00000 0.10007 0.10637 0.00000 40 5PY -0.03158 -0.26045 0.00000 0.00000 -0.12262 41 5PZ 0.06397 0.11531 0.00000 0.00000 0.18408 42 6PX 0.00000 0.00000 -0.18163 -0.18639 0.00000 43 6PY 0.20789 0.75114 0.00000 0.00000 0.21244 44 6PZ -0.18947 -0.40566 0.00000 0.00000 -0.35606 45 7PX 0.00000 0.00000 -0.04317 -0.05811 0.00000 46 7PY 0.16774 0.56795 0.00000 0.00000 0.06356 47 7PZ -0.16159 -0.36333 0.00000 0.00000 -0.12481 48 8D 0 -0.06732 0.06803 0.00000 0.00000 -0.16035 49 8D+1 0.00000 0.00000 -0.17923 -0.08185 0.00000 50 8D-1 -0.00099 -0.11545 0.00000 0.00000 0.22670 51 8D+2 -0.15083 0.05024 0.00000 0.00000 0.14278 52 8D-2 0.00000 0.00000 0.12247 0.21152 0.00000 53 9D 0 0.00558 0.04338 0.00000 0.00000 -0.07157 54 9D+1 0.00000 0.00000 -0.05287 -0.03638 0.00000 55 9D-1 0.11979 0.27686 0.00000 0.00000 0.14087 56 9D+2 0.08585 0.23519 0.00000 0.00000 0.01938 57 9D-2 0.00000 0.00000 0.07277 0.07755 0.00000 58 10F 0 0.07747 -0.01262 0.00000 0.00000 0.03895 59 10F+1 0.00000 0.00000 -0.34738 0.14993 0.00000 60 10F-1 0.21690 -0.47697 0.00000 0.00000 0.47347 61 10F+2 -0.14393 -0.36017 0.00000 0.00000 0.42622 62 10F-2 0.00000 0.00000 0.56894 0.43463 0.00000 63 10F+3 0.00000 0.00000 0.25288 0.54209 0.00000 64 10F-3 0.62242 -0.02229 0.00000 0.00000 -0.22479 65 3 O 1S 0.02004 0.04463 0.00000 0.00000 -0.05701 66 2S -0.00562 0.06076 0.00000 0.00000 -0.16441 67 3S -0.03796 -0.04539 0.00000 0.00000 0.07057 68 4S -0.61403 -1.87187 0.00000 0.00000 0.44150 69 5PX 0.00000 0.00000 0.10007 -0.10637 0.00000 70 5PY 0.03158 0.26045 0.00000 0.00000 -0.12262 71 5PZ 0.06397 0.11531 0.00000 0.00000 -0.18408 72 6PX 0.00000 0.00000 -0.18163 0.18639 0.00000 73 6PY -0.20789 -0.75114 0.00000 0.00000 0.21244 74 6PZ -0.18947 -0.40566 0.00000 0.00000 0.35606 75 7PX 0.00000 0.00000 -0.04317 0.05811 0.00000 76 7PY -0.16774 -0.56795 0.00000 0.00000 0.06356 77 7PZ -0.16159 -0.36333 0.00000 0.00000 0.12481 78 8D 0 -0.06732 0.06803 0.00000 0.00000 0.16035 79 8D+1 0.00000 0.00000 -0.17923 0.08185 0.00000 80 8D-1 0.00099 0.11545 0.00000 0.00000 0.22670 81 8D+2 -0.15083 0.05024 0.00000 0.00000 -0.14278 82 8D-2 0.00000 0.00000 -0.12247 0.21152 0.00000 83 9D 0 0.00558 0.04338 0.00000 0.00000 0.07157 84 9D+1 0.00000 0.00000 -0.05287 0.03638 0.00000 85 9D-1 -0.11979 -0.27686 0.00000 0.00000 0.14087 86 9D+2 0.08585 0.23519 0.00000 0.00000 -0.01938 87 9D-2 0.00000 0.00000 -0.07277 0.07755 0.00000 88 10F 0 0.07747 -0.01262 0.00000 0.00000 -0.03895 89 10F+1 0.00000 0.00000 -0.34738 -0.14993 0.00000 90 10F-1 -0.21690 0.47697 0.00000 0.00000 0.47347 91 10F+2 -0.14393 -0.36017 0.00000 0.00000 -0.42622 92 10F-2 0.00000 0.00000 -0.56894 0.43463 0.00000 93 10F+3 0.00000 0.00000 0.25288 -0.54209 0.00000 94 10F-3 -0.62242 0.02229 0.00000 0.00000 -0.22479 81 82 83 84 85 (B2)--V (A1)--V (A2)--V (B2)--V (A1)--V Eigenvalues -- 6.15424 6.22734 6.70934 6.74785 6.76557 1 1 S 1S 0.00000 0.07373 0.00000 0.00000 0.00120 2 2S 0.00000 1.54811 0.00000 0.00000 0.05951 3 3S 0.00000 3.49032 0.00000 0.00000 0.09821 4 4S 0.00000 -2.30152 0.00000 0.00000 -0.10417 5 5S 0.00000 2.51794 0.00000 0.00000 0.22097 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY -0.12198 0.00000 0.00000 0.02654 0.00000 8 6PZ 0.00000 -0.02996 0.00000 0.00000 -0.01156 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY -0.21129 0.00000 0.00000 0.24439 0.00000 11 7PZ 0.00000 -2.03368 0.00000 0.00000 -0.09856 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.41544 0.00000 0.00000 -0.09717 0.00000 14 8PZ 0.00000 0.21545 0.00000 0.00000 0.04288 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.15330 0.00000 0.00000 0.14713 0.00000 17 9PZ 0.00000 -0.59538 0.00000 0.00000 -0.05239 18 10D 0 0.00000 -0.23881 0.00000 0.00000 0.06375 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 -0.07817 0.00000 0.00000 -0.22445 0.00000 21 10D+2 0.00000 -1.24470 0.00000 0.00000 -0.18089 22 10D-2 0.00000 0.00000 0.05383 0.00000 0.00000 23 11D 0 0.00000 -0.13501 0.00000 0.00000 -0.02186 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 -0.38322 0.00000 0.00000 0.04391 0.00000 26 11D+2 0.00000 -0.60539 0.00000 0.00000 0.02059 27 11D-2 0.00000 0.00000 -0.03940 0.00000 0.00000 28 12F 0 0.00000 0.55647 0.00000 0.00000 -0.10465 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12F-1 0.48363 0.00000 0.00000 0.02637 0.00000 31 12F+2 0.00000 0.83388 0.00000 0.00000 0.01917 32 12F-2 0.00000 0.00000 0.08852 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.13425 0.00000 0.00000 0.08053 0.00000 35 2 O 1S 0.06396 0.18890 0.00000 0.00554 -0.01206 36 2S 0.16529 0.38270 0.00000 0.01759 -0.00999 37 3S -0.09908 -0.28475 0.00000 -0.00622 0.03421 38 4S -0.26508 -3.05554 0.00000 -0.25456 -0.18545 39 5PX 0.00000 0.00000 -0.00675 0.00000 0.00000 40 5PY -0.19420 -0.44736 0.00000 -0.04355 -0.02732 41 5PZ -0.05439 0.30952 0.00000 -0.01756 0.00042 42 6PX 0.00000 0.00000 0.01792 0.00000 0.00000 43 6PY 0.34748 1.25961 0.00000 0.10310 0.05588 44 6PZ 0.13329 -0.83354 0.00000 0.03014 -0.00335 45 7PX 0.00000 0.00000 -0.00834 0.00000 0.00000 46 7PY 0.01754 0.87751 0.00000 0.03038 0.04501 47 7PZ 0.00304 -0.46413 0.00000 -0.06181 -0.03931 48 8D 0 0.26511 0.02145 0.00000 -0.39015 0.61233 49 8D+1 0.00000 0.00000 0.68763 0.00000 0.00000 50 8D-1 0.03955 0.28194 0.00000 -0.45192 0.28909 51 8D+2 0.21121 0.15944 0.00000 0.56744 -0.47118 52 8D-2 0.00000 0.00000 0.45369 0.00000 0.00000 53 9D 0 0.08584 0.07331 0.00000 0.22874 -0.33068 54 9D+1 0.00000 0.00000 -0.34800 0.00000 0.00000 55 9D-1 -0.02110 0.42746 0.00000 0.23251 -0.15915 56 9D+2 0.09092 0.36488 0.00000 -0.29373 0.26859 57 9D-2 0.00000 0.00000 -0.25066 0.00000 0.00000 58 10F 0 0.30460 0.33974 0.00000 0.03210 -0.07297 59 10F+1 0.00000 0.00000 -0.03209 0.00000 0.00000 60 10F-1 -0.43740 0.10443 0.00000 -0.02732 0.01244 61 10F+2 0.24707 0.32777 0.00000 -0.03181 -0.03101 62 10F-2 0.00000 0.00000 -0.01289 0.00000 0.00000 63 10F+3 0.00000 0.00000 -0.05429 0.00000 0.00000 64 10F-3 -0.33495 -0.11222 0.00000 0.06079 -0.05026 65 3 O 1S -0.06396 0.18890 0.00000 -0.00554 -0.01206 66 2S -0.16529 0.38270 0.00000 -0.01759 -0.00999 67 3S 0.09908 -0.28475 0.00000 0.00622 0.03421 68 4S 0.26508 -3.05554 0.00000 0.25456 -0.18545 69 5PX 0.00000 0.00000 0.00675 0.00000 0.00000 70 5PY -0.19420 0.44736 0.00000 -0.04355 0.02732 71 5PZ 0.05439 0.30952 0.00000 0.01756 0.00042 72 6PX 0.00000 0.00000 -0.01792 0.00000 0.00000 73 6PY 0.34748 -1.25961 0.00000 0.10310 -0.05588 74 6PZ -0.13329 -0.83354 0.00000 -0.03014 -0.00335 75 7PX 0.00000 0.00000 0.00834 0.00000 0.00000 76 7PY 0.01754 -0.87751 0.00000 0.03038 -0.04501 77 7PZ -0.00304 -0.46413 0.00000 0.06181 -0.03931 78 8D 0 -0.26511 0.02145 0.00000 0.39015 0.61233 79 8D+1 0.00000 0.00000 -0.68763 0.00000 0.00000 80 8D-1 0.03955 -0.28194 0.00000 -0.45192 -0.28909 81 8D+2 -0.21121 0.15944 0.00000 -0.56744 -0.47118 82 8D-2 0.00000 0.00000 0.45369 0.00000 0.00000 83 9D 0 -0.08584 0.07331 0.00000 -0.22874 -0.33068 84 9D+1 0.00000 0.00000 0.34800 0.00000 0.00000 85 9D-1 -0.02110 -0.42746 0.00000 0.23251 0.15915 86 9D+2 -0.09092 0.36488 0.00000 0.29373 0.26859 87 9D-2 0.00000 0.00000 -0.25066 0.00000 0.00000 88 10F 0 -0.30460 0.33974 0.00000 -0.03210 -0.07297 89 10F+1 0.00000 0.00000 0.03209 0.00000 0.00000 90 10F-1 -0.43740 -0.10443 0.00000 -0.02732 -0.01244 91 10F+2 -0.24707 0.32777 0.00000 0.03181 -0.03101 92 10F-2 0.00000 0.00000 -0.01289 0.00000 0.00000 93 10F+3 0.00000 0.00000 0.05429 0.00000 0.00000 94 10F-3 -0.33495 0.11222 0.00000 0.06079 0.05026 86 87 88 89 90 (B1)--V (B1)--V (A2)--V (B2)--V (A1)--V Eigenvalues -- 6.78864 7.12221 7.12783 7.16639 7.23299 1 1 S 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 2 2S 0.00000 0.00000 0.00000 0.00000 0.00150 3 3S 0.00000 0.00000 0.00000 0.00000 0.00100 4 4S 0.00000 0.00000 0.00000 0.00000 -0.00418 5 5S 0.00000 0.00000 0.00000 0.00000 0.07875 6 6PX 0.00045 -0.01891 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.01350 0.00000 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.01767 9 7PX 0.05035 -0.55120 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.23869 0.00000 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.45955 12 8PX -0.00976 0.12486 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 -0.08910 0.00000 14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.10991 15 9PX -0.03082 -0.11085 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 -0.08770 0.00000 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.14194 18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.53979 19 10D+1 0.12083 0.29017 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.44299 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 -0.30003 22 10D-2 0.00000 0.00000 -0.52248 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.08540 24 11D+1 -0.04249 0.08662 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.12312 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.04838 27 11D-2 0.00000 0.00000 -0.14743 0.00000 0.00000 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.12966 29 12F+1 -0.12227 -0.03780 0.00000 0.00000 0.00000 30 12F-1 0.00000 0.00000 0.00000 -0.60174 0.00000 31 12F+2 0.00000 0.00000 0.00000 0.00000 -0.05586 32 12F-2 0.00000 0.00000 0.35435 0.00000 0.00000 33 12F+3 -0.13016 0.34158 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 -0.25869 0.00000 35 2 O 1S 0.00000 0.00000 0.00000 -0.02032 0.05506 36 2S 0.00000 0.00000 0.00000 -0.03974 0.09780 37 3S 0.00000 0.00000 0.00000 0.04264 -0.12700 38 4S 0.00000 0.00000 0.00000 0.19365 -0.07521 39 5PX 0.01465 -0.04059 -0.05414 0.00000 0.00000 40 5PY 0.00000 0.00000 0.00000 0.05975 0.03902 41 5PZ 0.00000 0.00000 0.00000 0.07331 0.03541 42 6PX -0.03480 0.08771 0.12243 0.00000 0.00000 43 6PY 0.00000 0.00000 0.00000 -0.15043 -0.05529 44 6PZ 0.00000 0.00000 0.00000 -0.17911 -0.07452 45 7PX 0.02138 0.27046 0.27844 0.00000 0.00000 46 7PY 0.00000 0.00000 0.00000 -0.15871 -0.15170 47 7PZ 0.00000 0.00000 0.00000 -0.18267 -0.31106 48 8D 0 0.00000 0.00000 0.00000 0.68699 0.56745 49 8D+1 0.72742 -0.37262 -0.46952 0.00000 0.00000 50 8D-1 0.00000 0.00000 0.00000 -0.28767 -0.44979 51 8D+2 0.00000 0.00000 0.00000 0.26444 0.44145 52 8D-2 0.38162 0.74607 0.68846 0.00000 0.00000 53 9D 0 0.00000 0.00000 0.00000 -0.67707 -0.48553 54 9D+1 -0.42492 0.32875 0.39402 0.00000 0.00000 55 9D-1 0.00000 0.00000 0.00000 0.30385 0.39191 56 9D+2 0.00000 0.00000 0.00000 -0.29348 -0.37376 57 9D-2 -0.19617 -0.62828 -0.60611 0.00000 0.00000 58 10F 0 0.00000 0.00000 0.00000 -0.12836 0.02998 59 10F+1 -0.08748 0.04348 -0.01254 0.00000 0.00000 60 10F-1 0.00000 0.00000 0.00000 0.35878 0.17232 61 10F+2 0.00000 0.00000 0.00000 0.01749 0.05970 62 10F-2 0.10156 -0.17628 -0.18087 0.00000 0.00000 63 10F+3 -0.02885 -0.18377 -0.19302 0.00000 0.00000 64 10F-3 0.00000 0.00000 0.00000 0.11112 0.10773 65 3 O 1S 0.00000 0.00000 0.00000 0.02032 0.05506 66 2S 0.00000 0.00000 0.00000 0.03974 0.09780 67 3S 0.00000 0.00000 0.00000 -0.04264 -0.12700 68 4S 0.00000 0.00000 0.00000 -0.19365 -0.07521 69 5PX 0.01465 -0.04059 0.05414 0.00000 0.00000 70 5PY 0.00000 0.00000 0.00000 0.05975 -0.03902 71 5PZ 0.00000 0.00000 0.00000 -0.07331 0.03541 72 6PX -0.03480 0.08771 -0.12243 0.00000 0.00000 73 6PY 0.00000 0.00000 0.00000 -0.15043 0.05529 74 6PZ 0.00000 0.00000 0.00000 0.17911 -0.07452 75 7PX 0.02138 0.27046 -0.27844 0.00000 0.00000 76 7PY 0.00000 0.00000 0.00000 -0.15871 0.15170 77 7PZ 0.00000 0.00000 0.00000 0.18267 -0.31106 78 8D 0 0.00000 0.00000 0.00000 -0.68699 0.56745 79 8D+1 0.72742 -0.37262 0.46952 0.00000 0.00000 80 8D-1 0.00000 0.00000 0.00000 -0.28767 0.44979 81 8D+2 0.00000 0.00000 0.00000 -0.26444 0.44145 82 8D-2 -0.38162 -0.74607 0.68846 0.00000 0.00000 83 9D 0 0.00000 0.00000 0.00000 0.67707 -0.48553 84 9D+1 -0.42492 0.32875 -0.39402 0.00000 0.00000 85 9D-1 0.00000 0.00000 0.00000 0.30385 -0.39191 86 9D+2 0.00000 0.00000 0.00000 0.29348 -0.37376 87 9D-2 0.19617 0.62828 -0.60611 0.00000 0.00000 88 10F 0 0.00000 0.00000 0.00000 0.12836 0.02998 89 10F+1 -0.08748 0.04348 0.01254 0.00000 0.00000 90 10F-1 0.00000 0.00000 0.00000 0.35878 -0.17232 91 10F+2 0.00000 0.00000 0.00000 -0.01749 0.05970 92 10F-2 -0.10156 0.17628 -0.18087 0.00000 0.00000 93 10F+3 -0.02885 -0.18377 0.19302 0.00000 0.00000 94 10F-3 0.00000 0.00000 0.00000 0.11112 -0.10773 91 92 93 94 (B2)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 7.38895 7.40706 9.33341 9.87090 1 1 S 1S 0.00000 0.06534 0.00000 -0.03583 2 2S 0.00000 0.98666 0.00000 -0.74061 3 3S 0.00000 2.74559 0.00000 -1.62252 4 4S 0.00000 -1.13824 0.00000 1.18849 5 5S 0.00000 1.45687 0.00000 1.50471 6 6PX 0.00000 0.00000 0.00000 0.00000 7 6PY -0.05999 0.00000 -0.01186 0.00000 8 6PZ 0.00000 0.01339 0.00000 -0.01573 9 7PX 0.00000 0.00000 0.00000 0.00000 10 7PY 1.68743 0.00000 -0.72189 0.00000 11 7PZ 0.00000 -1.40260 0.00000 0.43699 12 8PX 0.00000 0.00000 0.00000 0.00000 13 8PY 0.29654 0.00000 0.23491 0.00000 14 8PZ 0.00000 -0.08490 0.00000 -0.06505 15 9PX 0.00000 0.00000 0.00000 0.00000 16 9PY 0.19824 0.00000 0.60014 0.00000 17 9PZ 0.00000 -0.25220 0.00000 -0.67545 18 10D 0 0.00000 -0.11613 0.00000 0.34989 19 10D+1 0.00000 0.00000 0.00000 0.00000 20 10D-1 -0.36096 0.00000 0.42026 0.00000 21 10D+2 0.00000 -0.62138 0.00000 0.37314 22 10D-2 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 -0.09565 0.00000 0.01496 24 11D+1 0.00000 0.00000 0.00000 0.00000 25 11D-1 -0.54726 0.00000 0.26825 0.00000 26 11D+2 0.00000 -0.53039 0.00000 0.36726 27 11D-2 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00000 0.21313 0.00000 -0.44022 29 12F+1 0.00000 0.00000 0.00000 0.00000 30 12F-1 -0.00876 0.00000 -0.21383 0.00000 31 12F+2 0.00000 0.34729 0.00000 -0.60641 32 12F-2 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 34 12F-3 -0.16378 0.00000 0.31664 0.00000 35 2 O 1S -0.04018 0.00629 0.94617 0.96914 36 2S 0.03682 0.14330 2.65943 2.86942 37 3S 0.20058 0.12641 -1.81169 -1.81471 38 4S -1.40466 -2.06637 -1.38715 -1.66745 39 5PX 0.00000 0.00000 0.00000 0.00000 40 5PY -0.21691 -0.27691 0.15012 0.15924 41 5PZ 0.14365 0.16232 -0.07885 -0.09792 42 6PX 0.00000 0.00000 0.00000 0.00000 43 6PY 0.50185 0.72839 -0.52011 -0.67753 44 6PZ -0.33523 -0.42810 0.27808 0.39786 45 7PX 0.00000 0.00000 0.00000 0.00000 46 7PY 0.64899 0.83492 0.25484 0.52637 47 7PZ -0.38702 -0.49145 -0.28586 -0.00334 48 8D 0 -0.05430 -0.09766 0.00603 -0.04616 49 8D+1 0.00000 0.00000 0.00000 0.00000 50 8D-1 -0.63138 -0.61241 -0.08989 -0.04594 51 8D+2 -0.51704 -0.51427 -0.07017 -0.11343 52 8D-2 0.00000 0.00000 0.00000 0.00000 53 9D 0 0.06160 0.13216 -0.04989 0.04062 54 9D+1 0.00000 0.00000 0.00000 0.00000 55 9D-1 0.75404 0.82160 0.02593 -0.19644 56 9D+2 0.61106 0.69481 -0.03636 -0.00777 57 9D-2 0.00000 0.00000 0.00000 0.00000 58 10F 0 0.14257 0.16763 0.00874 -0.10203 59 10F+1 0.00000 0.00000 0.00000 0.00000 60 10F-1 0.07122 0.05512 0.02976 -0.03438 61 10F+2 0.25949 0.25659 -0.03007 -0.08004 62 10F-2 0.00000 0.00000 0.00000 0.00000 63 10F+3 0.00000 0.00000 0.00000 0.00000 64 10F-3 -0.17774 -0.16869 0.04542 0.01271 65 3 O 1S 0.04018 0.00629 -0.94617 0.96914 66 2S -0.03682 0.14330 -2.65943 2.86942 67 3S -0.20058 0.12641 1.81169 -1.81471 68 4S 1.40466 -2.06637 1.38715 -1.66745 69 5PX 0.00000 0.00000 0.00000 0.00000 70 5PY -0.21691 0.27691 0.15012 -0.15924 71 5PZ -0.14365 0.16232 0.07885 -0.09792 72 6PX 0.00000 0.00000 0.00000 0.00000 73 6PY 0.50185 -0.72839 -0.52011 0.67753 74 6PZ 0.33523 -0.42810 -0.27808 0.39786 75 7PX 0.00000 0.00000 0.00000 0.00000 76 7PY 0.64899 -0.83492 0.25484 -0.52637 77 7PZ 0.38702 -0.49145 0.28586 -0.00334 78 8D 0 0.05430 -0.09766 -0.00603 -0.04616 79 8D+1 0.00000 0.00000 0.00000 0.00000 80 8D-1 -0.63138 0.61241 -0.08989 0.04594 81 8D+2 0.51704 -0.51427 0.07017 -0.11343 82 8D-2 0.00000 0.00000 0.00000 0.00000 83 9D 0 -0.06160 0.13216 0.04989 0.04062 84 9D+1 0.00000 0.00000 0.00000 0.00000 85 9D-1 0.75404 -0.82160 0.02593 0.19644 86 9D+2 -0.61106 0.69481 0.03636 -0.00777 87 9D-2 0.00000 0.00000 0.00000 0.00000 88 10F 0 -0.14257 0.16763 -0.00874 -0.10203 89 10F+1 0.00000 0.00000 0.00000 0.00000 90 10F-1 0.07122 -0.05512 0.02976 0.03438 91 10F+2 -0.25949 0.25659 0.03007 -0.08004 92 10F-2 0.00000 0.00000 0.00000 0.00000 93 10F+3 0.00000 0.00000 0.00000 0.00000 94 10F-3 -0.17774 0.16869 0.04542 -0.01271 Alpha Density Matrix: 1 2 3 4 5 1 1 S 1S 1.08130 2 2S -0.29336 1.06201 3 3S 0.04954 -0.18531 0.36265 4 4S -0.01224 0.04007 0.05573 0.01349 5 5S 0.02426 -0.09570 0.18940 0.02868 0.26472 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PZ -0.00392 0.01790 -0.02858 -0.00728 -0.08662 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.01005 -0.04122 0.08543 0.01275 0.18502 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00425 -0.01701 0.03088 0.00416 0.08679 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00585 -0.02286 0.04582 0.00692 0.06223 18 10D 0 0.00112 -0.00477 0.00955 0.00163 0.02327 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00158 -0.00656 0.01405 0.00245 0.02810 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00088 -0.00382 0.00594 0.00103 0.01974 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00047 -0.00257 0.00474 0.00091 0.03849 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00026 -0.00087 0.00186 0.00023 -0.00442 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12F+2 0.00050 -0.00180 0.00346 0.00046 -0.00298 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 35 2 O 1S -0.00013 0.00165 0.00533 0.00125 0.00414 36 2S -0.00016 -0.00101 -0.01456 -0.00545 -0.01084 37 3S -0.00042 0.00110 -0.00696 -0.00203 -0.00325 38 4S -0.00602 0.02149 -0.05313 -0.01035 -0.03128 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PY -0.00572 0.02040 -0.04510 -0.00789 0.02482 41 5PZ 0.00154 -0.00367 0.01341 0.00210 -0.06174 42 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 6PY -0.00711 0.02540 -0.05662 -0.00992 0.03219 44 6PZ 0.00197 -0.00474 0.01739 0.00270 -0.07800 45 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 7PY -0.00279 0.00959 -0.02386 -0.00461 0.02842 47 7PZ -0.00151 0.00792 -0.00944 -0.00133 -0.07953 48 8D 0 -0.00003 0.00010 -0.00020 -0.00005 0.00033 49 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 50 8D-1 -0.00030 0.00107 -0.00235 -0.00036 0.00086 51 8D+2 -0.00023 0.00085 -0.00179 -0.00029 0.00085 52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 53 9D 0 -0.00023 0.00093 -0.00187 -0.00035 -0.00133 54 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 9D-1 -0.00070 0.00242 -0.00571 -0.00092 0.00448 56 9D+2 -0.00055 0.00199 -0.00453 -0.00078 0.00302 57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 58 10F 0 -0.00012 0.00041 -0.00092 -0.00015 0.00032 59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-1 -0.00001 0.00003 -0.00010 0.00000 0.00022 61 10F+2 -0.00017 0.00057 -0.00128 -0.00021 0.00049 62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 64 10F-3 0.00010 -0.00034 0.00076 0.00013 -0.00045 65 3 O 1S -0.00013 0.00165 0.00533 0.00125 0.00414 66 2S -0.00016 -0.00101 -0.01456 -0.00545 -0.01084 67 3S -0.00042 0.00110 -0.00696 -0.00203 -0.00325 68 4S -0.00602 0.02149 -0.05313 -0.01035 -0.03128 69 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 5PY 0.00572 -0.02040 0.04510 0.00789 -0.02482 71 5PZ 0.00154 -0.00367 0.01341 0.00210 -0.06174 72 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 73 6PY 0.00711 -0.02540 0.05662 0.00992 -0.03219 74 6PZ 0.00197 -0.00474 0.01739 0.00270 -0.07800 75 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 7PY 0.00279 -0.00959 0.02386 0.00461 -0.02842 77 7PZ -0.00151 0.00792 -0.00944 -0.00133 -0.07953 78 8D 0 -0.00003 0.00010 -0.00020 -0.00005 0.00033 79 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 80 8D-1 0.00030 -0.00107 0.00235 0.00036 -0.00086 81 8D+2 -0.00023 0.00085 -0.00179 -0.00029 0.00085 82 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 83 9D 0 -0.00023 0.00093 -0.00187 -0.00035 -0.00133 84 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 85 9D-1 0.00070 -0.00242 0.00571 0.00092 -0.00448 86 9D+2 -0.00055 0.00199 -0.00453 -0.00078 0.00302 87 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 88 10F 0 -0.00012 0.00041 -0.00092 -0.00015 0.00032 89 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 90 10F-1 0.00001 -0.00003 0.00010 0.00000 -0.00022 91 10F+2 -0.00017 0.00057 -0.00128 -0.00021 0.00049 92 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 93 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 94 10F-3 -0.00010 0.00034 -0.00076 -0.00013 0.00045 6 7 8 9 10 6 6PX 0.96944 7 6PY 0.00000 0.98146 8 6PZ 0.00000 0.00000 0.99290 9 7PX -0.06252 0.00000 0.00000 0.12096 10 7PY 0.00000 -0.06766 0.00000 0.00000 0.09729 11 7PZ 0.00000 0.00000 -0.09910 0.00000 0.00000 12 8PX 0.03714 0.00000 0.00000 0.04927 0.00000 13 8PY 0.00000 0.02549 0.00000 0.00000 0.05466 14 8PZ 0.00000 0.00000 0.01270 0.00000 0.00000 15 9PX -0.01903 0.00000 0.00000 0.04414 0.00000 16 9PY 0.00000 -0.00117 0.00000 0.00000 0.00179 17 9PZ 0.00000 0.00000 -0.02563 0.00000 0.00000 18 10D 0 0.00000 0.00000 -0.00267 0.00000 0.00000 19 10D+1 0.00658 0.00000 0.00000 -0.01271 0.00000 20 10D-1 0.00000 0.00796 0.00000 0.00000 -0.00912 21 10D+2 0.00000 0.00000 -0.00757 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 -0.00285 0.00000 0.00000 24 11D+1 0.00537 0.00000 0.00000 -0.01306 0.00000 25 11D-1 0.00000 0.01249 0.00000 0.00000 -0.02179 26 11D+2 0.00000 0.00000 -0.01382 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00000 0.00000 0.00197 0.00000 0.00000 29 12F+1 -0.00004 0.00000 0.00000 -0.00012 0.00000 30 12F-1 0.00000 0.00024 0.00000 0.00000 -0.00083 31 12F+2 0.00000 0.00000 0.00259 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00353 0.00000 0.00000 -0.00728 0.00000 34 12F-3 0.00000 0.00213 0.00000 0.00000 -0.00334 35 2 O 1S 0.00000 0.00773 -0.00694 0.00000 -0.00708 36 2S 0.00000 -0.01844 0.01645 0.00000 0.01889 37 3S 0.00000 -0.00364 0.00386 0.00000 0.00310 38 4S 0.00000 0.00604 0.01068 0.00000 -0.01404 39 5PX -0.02862 0.00000 0.00000 0.06132 0.00000 40 5PY 0.00000 0.02793 -0.02958 0.00000 -0.04697 41 5PZ 0.00000 -0.02532 0.00910 0.00000 0.04291 42 6PX -0.03764 0.00000 0.00000 0.08108 0.00000 43 6PY 0.00000 0.03596 -0.03826 0.00000 -0.06042 44 6PZ 0.00000 -0.03242 0.01103 0.00000 0.05485 45 7PX -0.02479 0.00000 0.00000 0.05324 0.00000 46 7PY 0.00000 0.01794 -0.02472 0.00000 -0.03201 47 7PZ 0.00000 -0.01798 0.01459 0.00000 0.03140 48 8D 0 0.00000 0.00005 -0.00062 0.00000 -0.00003 49 8D+1 -0.00047 0.00000 0.00000 0.00106 0.00000 50 8D-1 0.00000 0.00140 -0.00052 0.00000 -0.00235 51 8D+2 0.00000 0.00098 -0.00105 0.00000 -0.00163 52 8D-2 0.00091 0.00000 0.00000 -0.00200 0.00000 53 9D 0 0.00000 -0.00002 -0.00178 0.00000 -0.00003 54 9D+1 -0.00206 0.00000 0.00000 0.00455 0.00000 55 9D-1 0.00000 0.00418 -0.00183 0.00000 -0.00691 56 9D+2 0.00000 0.00277 -0.00329 0.00000 -0.00442 57 9D-2 0.00343 0.00000 0.00000 -0.00781 0.00000 58 10F 0 0.00000 0.00055 -0.00038 0.00000 -0.00094 59 10F+1 0.00007 0.00000 0.00000 -0.00017 0.00000 60 10F-1 0.00000 0.00034 0.00052 0.00000 -0.00056 61 10F+2 0.00000 0.00078 -0.00042 0.00000 -0.00129 62 10F-2 0.00060 0.00000 0.00000 -0.00121 0.00000 63 10F+3 0.00059 0.00000 0.00000 -0.00120 0.00000 64 10F-3 0.00000 -0.00035 0.00056 0.00000 0.00056 65 3 O 1S 0.00000 -0.00773 -0.00694 0.00000 0.00708 66 2S 0.00000 0.01844 0.01645 0.00000 -0.01889 67 3S 0.00000 0.00364 0.00386 0.00000 -0.00310 68 4S 0.00000 -0.00604 0.01068 0.00000 0.01404 69 5PX -0.02862 0.00000 0.00000 0.06132 0.00000 70 5PY 0.00000 0.02793 0.02958 0.00000 -0.04697 71 5PZ 0.00000 0.02532 0.00910 0.00000 -0.04291 72 6PX -0.03764 0.00000 0.00000 0.08108 0.00000 73 6PY 0.00000 0.03596 0.03826 0.00000 -0.06042 74 6PZ 0.00000 0.03242 0.01103 0.00000 -0.05485 75 7PX -0.02479 0.00000 0.00000 0.05324 0.00000 76 7PY 0.00000 0.01794 0.02472 0.00000 -0.03201 77 7PZ 0.00000 0.01798 0.01459 0.00000 -0.03140 78 8D 0 0.00000 -0.00005 -0.00062 0.00000 0.00003 79 8D+1 -0.00047 0.00000 0.00000 0.00106 0.00000 80 8D-1 0.00000 0.00140 0.00052 0.00000 -0.00235 81 8D+2 0.00000 -0.00098 -0.00105 0.00000 0.00163 82 8D-2 -0.00091 0.00000 0.00000 0.00200 0.00000 83 9D 0 0.00000 0.00002 -0.00178 0.00000 0.00003 84 9D+1 -0.00206 0.00000 0.00000 0.00455 0.00000 85 9D-1 0.00000 0.00418 0.00183 0.00000 -0.00691 86 9D+2 0.00000 -0.00277 -0.00329 0.00000 0.00442 87 9D-2 -0.00343 0.00000 0.00000 0.00781 0.00000 88 10F 0 0.00000 -0.00055 -0.00038 0.00000 0.00094 89 10F+1 0.00007 0.00000 0.00000 -0.00017 0.00000 90 10F-1 0.00000 0.00034 -0.00052 0.00000 -0.00056 91 10F+2 0.00000 -0.00078 -0.00042 0.00000 0.00129 92 10F-2 -0.00060 0.00000 0.00000 0.00121 0.00000 93 10F+3 0.00059 0.00000 0.00000 -0.00120 0.00000 94 10F-3 0.00000 -0.00035 -0.00056 0.00000 0.00056 11 12 13 14 15 11 7PZ 0.18483 12 8PX 0.00000 0.02426 13 8PY 0.00000 0.00000 0.03507 14 8PZ 0.08843 0.00000 0.00000 0.04657 15 9PX 0.00000 0.01823 0.00000 0.00000 0.01612 16 9PY 0.00000 0.00000 0.00083 0.00000 0.00000 17 9PZ 0.05374 0.00000 0.00000 0.02523 0.00000 18 10D 0 0.00774 0.00000 0.00000 0.00387 0.00000 19 10D+1 0.00000 -0.00518 0.00000 0.00000 -0.00464 20 10D-1 0.00000 0.00000 -0.00542 0.00000 0.00000 21 10D+2 0.01483 0.00000 0.00000 0.00707 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00408 0.00000 0.00000 0.00207 0.00000 24 11D+1 0.00000 -0.00541 0.00000 0.00000 -0.00477 25 11D-1 0.00000 0.00000 -0.01286 0.00000 0.00000 26 11D+2 0.02654 0.00000 0.00000 0.01326 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12F 0 -0.00379 0.00000 0.00000 -0.00197 0.00000 29 12F+1 0.00000 -0.00006 0.00000 0.00000 -0.00005 30 12F-1 0.00000 0.00000 -0.00029 0.00000 0.00000 31 12F+2 -0.00444 0.00000 0.00000 -0.00229 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 -0.00298 0.00000 0.00000 -0.00266 34 12F-3 0.00000 0.00000 -0.00186 0.00000 0.00000 35 2 O 1S 0.01157 0.00000 -0.00540 0.00543 0.00000 36 2S -0.02757 0.00000 0.01200 -0.01218 0.00000 37 3S -0.00668 0.00000 0.00209 -0.00280 0.00000 38 4S -0.02447 0.00000 -0.00696 -0.00997 0.00000 39 5PX 0.00000 0.02519 0.00000 0.00000 0.02239 40 5PY 0.05401 0.00000 -0.02723 0.02816 0.00000 41 5PZ -0.01801 0.00000 0.02340 -0.01049 0.00000 42 6PX 0.00000 0.03332 0.00000 0.00000 0.02960 43 6PY 0.07043 0.00000 -0.03506 0.03664 0.00000 44 6PZ -0.02191 0.00000 0.02991 -0.01288 0.00000 45 7PX 0.00000 0.02187 0.00000 0.00000 0.01944 46 7PY 0.04781 0.00000 -0.01874 0.02451 0.00000 47 7PZ -0.03066 0.00000 0.01688 -0.01605 0.00000 48 8D 0 0.00123 0.00000 -0.00003 0.00061 0.00000 49 8D+1 0.00000 0.00044 0.00000 0.00000 0.00039 50 8D-1 0.00080 0.00000 -0.00133 0.00049 0.00000 51 8D+2 0.00189 0.00000 -0.00095 0.00099 0.00000 52 8D-2 0.00000 -0.00082 0.00000 0.00000 -0.00073 53 9D 0 0.00341 0.00000 -0.00009 0.00168 0.00000 54 9D+1 0.00000 0.00187 0.00000 0.00000 0.00166 55 9D-1 0.00341 0.00000 -0.00389 0.00196 0.00000 56 9D+2 0.00652 0.00000 -0.00255 0.00338 0.00000 57 9D-2 0.00000 -0.00322 0.00000 0.00000 -0.00285 58 10F 0 0.00073 0.00000 -0.00053 0.00039 0.00000 59 10F+1 0.00000 -0.00007 0.00000 0.00000 -0.00006 60 10F-1 -0.00084 0.00000 -0.00031 -0.00039 0.00000 61 10F+2 0.00089 0.00000 -0.00074 0.00049 0.00000 62 10F-2 0.00000 -0.00050 0.00000 0.00000 -0.00044 63 10F+3 0.00000 -0.00049 0.00000 0.00000 -0.00044 64 10F-3 -0.00110 0.00000 0.00032 -0.00057 0.00000 65 3 O 1S 0.01157 0.00000 0.00540 0.00543 0.00000 66 2S -0.02757 0.00000 -0.01200 -0.01218 0.00000 67 3S -0.00668 0.00000 -0.00209 -0.00280 0.00000 68 4S -0.02447 0.00000 0.00696 -0.00997 0.00000 69 5PX 0.00000 0.02519 0.00000 0.00000 0.02239 70 5PY -0.05401 0.00000 -0.02723 -0.02816 0.00000 71 5PZ -0.01801 0.00000 -0.02340 -0.01049 0.00000 72 6PX 0.00000 0.03332 0.00000 0.00000 0.02960 73 6PY -0.07043 0.00000 -0.03506 -0.03664 0.00000 74 6PZ -0.02191 0.00000 -0.02991 -0.01288 0.00000 75 7PX 0.00000 0.02187 0.00000 0.00000 0.01944 76 7PY -0.04781 0.00000 -0.01874 -0.02451 0.00000 77 7PZ -0.03066 0.00000 -0.01688 -0.01605 0.00000 78 8D 0 0.00123 0.00000 0.00003 0.00061 0.00000 79 8D+1 0.00000 0.00044 0.00000 0.00000 0.00039 80 8D-1 -0.00080 0.00000 -0.00133 -0.00049 0.00000 81 8D+2 0.00189 0.00000 0.00095 0.00099 0.00000 82 8D-2 0.00000 0.00082 0.00000 0.00000 0.00073 83 9D 0 0.00341 0.00000 0.00009 0.00168 0.00000 84 9D+1 0.00000 0.00187 0.00000 0.00000 0.00166 85 9D-1 -0.00341 0.00000 -0.00389 -0.00196 0.00000 86 9D+2 0.00652 0.00000 0.00255 0.00338 0.00000 87 9D-2 0.00000 0.00322 0.00000 0.00000 0.00285 88 10F 0 0.00073 0.00000 0.00053 0.00039 0.00000 89 10F+1 0.00000 -0.00007 0.00000 0.00000 -0.00006 90 10F-1 0.00084 0.00000 -0.00031 0.00039 0.00000 91 10F+2 0.00089 0.00000 0.00074 0.00049 0.00000 92 10F-2 0.00000 0.00050 0.00000 0.00000 0.00044 93 10F+3 0.00000 -0.00049 0.00000 0.00000 -0.00044 94 10F-3 0.00110 0.00000 0.00032 0.00057 0.00000 16 17 18 19 20 16 9PY 0.00307 17 9PZ 0.00000 0.01705 18 10D 0 0.00000 0.00311 0.00507 19 10D+1 0.00000 0.00000 0.00000 0.00133 20 10D-1 0.00330 0.00000 0.00000 0.00000 0.00618 21 10D+2 0.00000 0.00514 0.00495 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00195 0.00509 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00137 0.00000 25 11D-1 0.00351 0.00000 0.00000 0.00000 0.00785 26 11D+2 0.00000 0.00771 0.00615 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00000 -0.00092 -0.00087 0.00000 0.00000 29 12F+1 0.00000 0.00000 0.00000 0.00001 0.00000 30 12F-1 -0.00209 0.00000 0.00000 0.00000 -0.00278 31 12F+2 0.00000 -0.00093 -0.00048 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00077 0.00000 34 12F-3 -0.00068 0.00000 0.00000 0.00000 -0.00033 35 2 O 1S -0.00211 0.00349 0.00209 0.00000 0.00374 36 2S 0.00465 -0.00712 -0.00520 0.00000 -0.01027 37 3S 0.00124 -0.00189 -0.00153 0.00000 -0.00269 38 4S 0.00296 -0.00933 -0.00599 0.00000 -0.00423 39 5PX 0.00000 0.00000 0.00000 -0.00644 0.00000 40 5PY 0.00934 0.01099 -0.00287 0.00000 0.01552 41 5PZ 0.00987 -0.00563 -0.01625 0.00000 0.00961 42 6PX 0.00000 0.00000 0.00000 -0.00852 0.00000 43 6PY 0.01184 0.01444 -0.00384 0.00000 0.02000 44 6PZ 0.01283 -0.00690 -0.02081 0.00000 0.01238 45 7PX 0.00000 0.00000 0.00000 -0.00559 0.00000 46 7PY 0.00900 0.01084 -0.00216 0.00000 0.01321 47 7PZ 0.00977 -0.01042 -0.01677 0.00000 0.01078 48 8D 0 0.00022 0.00029 -0.00019 0.00000 0.00029 49 8D+1 0.00000 0.00000 0.00000 -0.00011 0.00000 50 8D-1 -0.00006 0.00009 0.00029 0.00000 0.00019 51 8D+2 0.00016 0.00037 -0.00004 0.00000 0.00041 52 8D-2 0.00000 0.00000 0.00000 0.00021 0.00000 53 9D 0 0.00088 0.00064 -0.00116 0.00000 0.00115 54 9D+1 0.00000 0.00000 0.00000 -0.00048 0.00000 55 9D-1 -0.00043 0.00064 0.00106 0.00000 0.00020 56 9D+2 0.00054 0.00137 -0.00029 0.00000 0.00121 57 9D-2 0.00000 0.00000 0.00000 0.00082 0.00000 58 10F 0 -0.00001 0.00013 0.00000 0.00000 0.00010 59 10F+1 0.00000 0.00000 0.00000 0.00002 0.00000 60 10F-1 -0.00019 -0.00019 0.00029 0.00000 -0.00018 61 10F+2 -0.00002 0.00015 0.00006 0.00000 0.00013 62 10F-2 0.00000 0.00000 0.00000 0.00013 0.00000 63 10F+3 0.00000 0.00000 0.00000 0.00013 0.00000 64 10F-3 -0.00004 -0.00023 0.00005 0.00000 -0.00012 65 3 O 1S 0.00211 0.00349 0.00209 0.00000 -0.00374 66 2S -0.00465 -0.00712 -0.00520 0.00000 0.01027 67 3S -0.00124 -0.00189 -0.00153 0.00000 0.00269 68 4S -0.00296 -0.00933 -0.00599 0.00000 0.00423 69 5PX 0.00000 0.00000 0.00000 -0.00644 0.00000 70 5PY 0.00934 -0.01099 0.00287 0.00000 0.01552 71 5PZ -0.00987 -0.00563 -0.01625 0.00000 -0.00961 72 6PX 0.00000 0.00000 0.00000 -0.00852 0.00000 73 6PY 0.01184 -0.01444 0.00384 0.00000 0.02000 74 6PZ -0.01283 -0.00690 -0.02081 0.00000 -0.01238 75 7PX 0.00000 0.00000 0.00000 -0.00559 0.00000 76 7PY 0.00900 -0.01084 0.00216 0.00000 0.01321 77 7PZ -0.00977 -0.01042 -0.01677 0.00000 -0.01078 78 8D 0 -0.00022 0.00029 -0.00019 0.00000 -0.00029 79 8D+1 0.00000 0.00000 0.00000 -0.00011 0.00000 80 8D-1 -0.00006 -0.00009 -0.00029 0.00000 0.00019 81 8D+2 -0.00016 0.00037 -0.00004 0.00000 -0.00041 82 8D-2 0.00000 0.00000 0.00000 -0.00021 0.00000 83 9D 0 -0.00088 0.00064 -0.00116 0.00000 -0.00115 84 9D+1 0.00000 0.00000 0.00000 -0.00048 0.00000 85 9D-1 -0.00043 -0.00064 -0.00106 0.00000 0.00020 86 9D+2 -0.00054 0.00137 -0.00029 0.00000 -0.00121 87 9D-2 0.00000 0.00000 0.00000 -0.00082 0.00000 88 10F 0 0.00001 0.00013 0.00000 0.00000 -0.00010 89 10F+1 0.00000 0.00000 0.00000 0.00002 0.00000 90 10F-1 -0.00019 0.00019 -0.00029 0.00000 -0.00018 91 10F+2 0.00002 0.00015 0.00006 0.00000 -0.00013 92 10F-2 0.00000 0.00000 0.00000 -0.00013 0.00000 93 10F+3 0.00000 0.00000 0.00000 0.00013 0.00000 94 10F-3 -0.00004 0.00023 -0.00005 0.00000 -0.00012 21 22 23 24 25 21 10D+2 0.00546 22 10D-2 0.00000 0.01240 23 11D 0 0.00476 0.00000 0.00520 24 11D+1 0.00000 0.00000 0.00000 0.00141 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.01126 26 11D+2 0.00683 0.00000 0.00587 0.00000 0.00000 27 11D-2 0.00000 0.01003 0.00000 0.00000 0.00000 28 12F 0 -0.00104 0.00000 -0.00084 0.00000 0.00000 29 12F+1 0.00000 0.00000 0.00000 0.00001 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00000 -0.00297 31 12F+2 -0.00079 0.00000 -0.00042 0.00000 0.00000 32 12F-2 0.00000 -0.00335 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00079 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00002 35 2 O 1S 0.00488 0.00000 0.00174 0.00000 0.00478 36 2S -0.01231 0.00000 -0.00402 0.00000 -0.01203 37 3S -0.00349 0.00000 -0.00120 0.00000 -0.00288 38 4S -0.01088 0.00000 -0.00491 0.00000 -0.00188 39 5PX 0.00000 0.02621 0.00000 -0.00663 0.00000 40 5PY -0.00171 0.00000 -0.00357 0.00000 0.02312 41 5PZ -0.01445 0.00000 -0.01683 0.00000 0.00528 42 6PX 0.00000 0.03377 0.00000 -0.00876 0.00000 43 6PY -0.00218 0.00000 -0.00478 0.00000 0.02975 44 6PZ -0.01850 0.00000 -0.02158 0.00000 0.00687 45 7PX 0.00000 0.02770 0.00000 -0.00575 0.00000 46 7PY -0.00130 0.00000 -0.00284 0.00000 0.01878 47 7PZ -0.01543 0.00000 -0.01701 0.00000 0.00797 48 8D 0 -0.00013 0.00000 -0.00022 0.00000 0.00033 49 8D+1 0.00000 0.00034 0.00000 -0.00011 0.00000 50 8D-1 0.00028 0.00000 0.00031 0.00000 0.00049 51 8D+2 0.00003 0.00000 -0.00006 0.00000 0.00065 52 8D-2 0.00000 -0.00055 0.00000 0.00022 0.00000 53 9D 0 -0.00092 0.00000 -0.00126 0.00000 0.00128 54 9D+1 0.00000 0.00153 0.00000 -0.00049 0.00000 55 9D-1 0.00100 0.00000 0.00109 0.00000 0.00106 56 9D+2 -0.00006 0.00000 -0.00039 0.00000 0.00187 57 9D-2 0.00000 -0.00240 0.00000 0.00084 0.00000 58 10F 0 0.00002 0.00000 -0.00001 0.00000 0.00023 59 10F+1 0.00000 0.00000 0.00000 0.00002 0.00000 60 10F-1 0.00023 0.00000 0.00032 0.00000 -0.00013 61 10F+2 0.00008 0.00000 0.00005 0.00000 0.00030 62 10F-2 0.00000 -0.00038 0.00000 0.00013 0.00000 63 10F+3 0.00000 -0.00027 0.00000 0.00013 0.00000 64 10F-3 0.00000 0.00000 0.00007 0.00000 -0.00020 65 3 O 1S 0.00488 0.00000 0.00174 0.00000 -0.00478 66 2S -0.01231 0.00000 -0.00402 0.00000 0.01203 67 3S -0.00349 0.00000 -0.00120 0.00000 0.00288 68 4S -0.01088 0.00000 -0.00491 0.00000 0.00188 69 5PX 0.00000 -0.02621 0.00000 -0.00663 0.00000 70 5PY 0.00171 0.00000 0.00357 0.00000 0.02312 71 5PZ -0.01445 0.00000 -0.01683 0.00000 -0.00528 72 6PX 0.00000 -0.03377 0.00000 -0.00876 0.00000 73 6PY 0.00218 0.00000 0.00478 0.00000 0.02975 74 6PZ -0.01850 0.00000 -0.02158 0.00000 -0.00687 75 7PX 0.00000 -0.02770 0.00000 -0.00575 0.00000 76 7PY 0.00130 0.00000 0.00284 0.00000 0.01878 77 7PZ -0.01543 0.00000 -0.01701 0.00000 -0.00797 78 8D 0 -0.00013 0.00000 -0.00022 0.00000 -0.00033 79 8D+1 0.00000 -0.00034 0.00000 -0.00011 0.00000 80 8D-1 -0.00028 0.00000 -0.00031 0.00000 0.00049 81 8D+2 0.00003 0.00000 -0.00006 0.00000 -0.00065 82 8D-2 0.00000 -0.00055 0.00000 -0.00022 0.00000 83 9D 0 -0.00092 0.00000 -0.00126 0.00000 -0.00128 84 9D+1 0.00000 -0.00153 0.00000 -0.00049 0.00000 85 9D-1 -0.00100 0.00000 -0.00109 0.00000 0.00106 86 9D+2 -0.00006 0.00000 -0.00039 0.00000 -0.00187 87 9D-2 0.00000 -0.00240 0.00000 -0.00084 0.00000 88 10F 0 0.00002 0.00000 -0.00001 0.00000 -0.00023 89 10F+1 0.00000 0.00000 0.00000 0.00002 0.00000 90 10F-1 -0.00023 0.00000 -0.00032 0.00000 -0.00013 91 10F+2 0.00008 0.00000 0.00005 0.00000 -0.00030 92 10F-2 0.00000 -0.00038 0.00000 -0.00013 0.00000 93 10F+3 0.00000 0.00027 0.00000 0.00013 0.00000 94 10F-3 0.00000 0.00000 -0.00007 0.00000 -0.00020 26 27 28 29 30 26 11D+2 0.00987 27 11D-2 0.00000 0.00812 28 12F 0 -0.00157 0.00000 0.00029 29 12F+1 0.00000 0.00000 0.00000 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00160 31 12F+2 -0.00133 0.00000 0.00029 0.00000 0.00000 32 12F-2 0.00000 -0.00271 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00001 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00042 35 2 O 1S 0.00495 0.00000 -0.00128 0.00000 -0.00066 36 2S -0.01226 0.00000 0.00358 0.00000 0.00180 37 3S -0.00327 0.00000 0.00096 0.00000 0.00053 38 4S -0.00973 0.00000 0.00228 0.00000 0.00129 39 5PX 0.00000 0.02120 0.00000 -0.00006 0.00000 40 5PY 0.00450 0.00000 -0.00088 0.00000 -0.00636 41 5PZ -0.02027 0.00000 0.00296 0.00000 -0.00774 42 6PX 0.00000 0.02732 0.00000 -0.00008 0.00000 43 6PY 0.00574 0.00000 -0.00114 0.00000 -0.00815 44 6PZ -0.02587 0.00000 0.00379 0.00000 -0.00998 45 7PX 0.00000 0.02241 0.00000 -0.00005 0.00000 46 7PY 0.00357 0.00000 -0.00053 0.00000 -0.00599 47 7PZ -0.02127 0.00000 0.00293 0.00000 -0.00771 48 8D 0 -0.00006 0.00000 0.00001 0.00000 -0.00016 49 8D+1 0.00000 0.00027 0.00000 0.00000 0.00000 50 8D-1 0.00052 0.00000 -0.00010 0.00000 0.00003 51 8D+2 0.00026 0.00000 -0.00006 0.00000 -0.00013 52 8D-2 0.00000 -0.00044 0.00000 0.00000 0.00000 53 9D 0 -0.00081 0.00000 0.00010 0.00000 -0.00065 54 9D+1 0.00000 0.00123 0.00000 0.00000 0.00000 55 9D-1 0.00179 0.00000 -0.00030 0.00000 0.00030 56 9D+2 0.00062 0.00000 -0.00013 0.00000 -0.00042 57 9D-2 0.00000 -0.00194 0.00000 0.00001 0.00000 58 10F 0 0.00012 0.00000 -0.00003 0.00000 0.00000 59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-1 0.00023 0.00000 -0.00003 0.00000 0.00014 61 10F+2 0.00022 0.00000 -0.00005 0.00000 0.00001 62 10F-2 0.00000 -0.00030 0.00000 0.00000 0.00000 63 10F+3 0.00000 -0.00022 0.00000 0.00000 0.00000 64 10F-3 -0.00011 0.00000 0.00003 0.00000 0.00003 65 3 O 1S 0.00495 0.00000 -0.00128 0.00000 0.00066 66 2S -0.01226 0.00000 0.00358 0.00000 -0.00180 67 3S -0.00327 0.00000 0.00096 0.00000 -0.00053 68 4S -0.00973 0.00000 0.00228 0.00000 -0.00129 69 5PX 0.00000 -0.02120 0.00000 -0.00006 0.00000 70 5PY -0.00450 0.00000 0.00088 0.00000 -0.00636 71 5PZ -0.02027 0.00000 0.00296 0.00000 0.00774 72 6PX 0.00000 -0.02732 0.00000 -0.00008 0.00000 73 6PY -0.00574 0.00000 0.00114 0.00000 -0.00815 74 6PZ -0.02587 0.00000 0.00379 0.00000 0.00998 75 7PX 0.00000 -0.02241 0.00000 -0.00005 0.00000 76 7PY -0.00357 0.00000 0.00053 0.00000 -0.00599 77 7PZ -0.02127 0.00000 0.00293 0.00000 0.00771 78 8D 0 -0.00006 0.00000 0.00001 0.00000 0.00016 79 8D+1 0.00000 -0.00027 0.00000 0.00000 0.00000 80 8D-1 -0.00052 0.00000 0.00010 0.00000 0.00003 81 8D+2 0.00026 0.00000 -0.00006 0.00000 0.00013 82 8D-2 0.00000 -0.00044 0.00000 0.00000 0.00000 83 9D 0 -0.00081 0.00000 0.00010 0.00000 0.00065 84 9D+1 0.00000 -0.00123 0.00000 0.00000 0.00000 85 9D-1 -0.00179 0.00000 0.00030 0.00000 0.00030 86 9D+2 0.00062 0.00000 -0.00013 0.00000 0.00042 87 9D-2 0.00000 -0.00194 0.00000 -0.00001 0.00000 88 10F 0 0.00012 0.00000 -0.00003 0.00000 0.00000 89 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 90 10F-1 -0.00023 0.00000 0.00003 0.00000 0.00014 91 10F+2 0.00022 0.00000 -0.00005 0.00000 -0.00001 92 10F-2 0.00000 -0.00030 0.00000 0.00000 0.00000 93 10F+3 0.00000 0.00022 0.00000 0.00000 0.00000 94 10F-3 0.00011 0.00000 -0.00003 0.00000 0.00003 31 32 33 34 35 31 12F+2 0.00035 32 12F-2 0.00000 0.00090 33 12F+3 0.00000 0.00000 0.00044 34 12F-3 0.00000 0.00000 0.00000 0.00024 35 2 O 1S -0.00175 0.00000 0.00000 0.00062 1.00125 36 2S 0.00501 0.00000 0.00000 -0.00214 -0.12403 37 3S 0.00134 0.00000 0.00000 -0.00053 0.01021 38 4S 0.00286 0.00000 0.00000 -0.00060 -0.07345 39 5PX 0.00000 -0.00707 -0.00369 0.00000 0.00000 40 5PY -0.00153 0.00000 0.00000 -0.00048 -0.01121 41 5PZ 0.00161 0.00000 0.00000 -0.00316 0.00553 42 6PX 0.00000 -0.00911 -0.00488 0.00000 0.00000 43 6PY -0.00202 0.00000 0.00000 -0.00057 -0.00912 44 6PZ 0.00205 0.00000 0.00000 -0.00409 0.00430 45 7PX 0.00000 -0.00747 -0.00321 0.00000 0.00000 46 7PY -0.00095 0.00000 0.00000 -0.00087 -0.01299 47 7PZ 0.00151 0.00000 0.00000 -0.00279 0.00608 48 8D 0 -0.00002 0.00000 0.00000 -0.00004 0.00005 49 8D+1 0.00000 -0.00009 -0.00006 0.00000 0.00000 50 8D-1 -0.00009 0.00000 0.00000 0.00008 0.00020 51 8D+2 -0.00008 0.00000 0.00000 0.00002 0.00017 52 8D-2 0.00000 0.00015 0.00012 0.00000 0.00000 53 9D 0 -0.00004 0.00000 0.00000 -0.00017 0.00000 54 9D+1 0.00000 -0.00041 -0.00027 0.00000 0.00000 55 9D-1 -0.00025 0.00000 0.00000 0.00029 0.00083 56 9D+2 -0.00023 0.00000 0.00000 0.00003 0.00067 57 9D-2 0.00000 0.00065 0.00047 0.00000 0.00000 58 10F 0 -0.00004 0.00000 0.00000 0.00003 0.00016 59 10F+1 0.00000 0.00000 0.00001 0.00000 0.00000 60 10F-1 0.00000 0.00000 0.00000 0.00005 0.00008 61 10F+2 -0.00005 0.00000 0.00000 0.00004 0.00031 62 10F-2 0.00000 0.00010 0.00007 0.00000 0.00000 63 10F+3 0.00000 0.00007 0.00007 0.00000 0.00000 64 10F-3 0.00004 0.00000 0.00000 -0.00001 -0.00022 65 3 O 1S -0.00175 0.00000 0.00000 -0.00062 0.00026 66 2S 0.00501 0.00000 0.00000 0.00214 -0.00073 67 3S 0.00134 0.00000 0.00000 0.00053 -0.00035 68 4S 0.00286 0.00000 0.00000 0.00060 -0.00083 69 5PX 0.00000 0.00707 -0.00369 0.00000 0.00000 70 5PY 0.00153 0.00000 0.00000 -0.00048 0.00254 71 5PZ 0.00161 0.00000 0.00000 0.00316 -0.00406 72 6PX 0.00000 0.00911 -0.00488 0.00000 0.00000 73 6PY 0.00202 0.00000 0.00000 -0.00057 0.00361 74 6PZ 0.00205 0.00000 0.00000 0.00409 -0.00471 75 7PX 0.00000 0.00747 -0.00321 0.00000 0.00000 76 7PY 0.00095 0.00000 0.00000 -0.00087 0.00241 77 7PZ 0.00151 0.00000 0.00000 0.00279 -0.00442 78 8D 0 -0.00002 0.00000 0.00000 0.00004 -0.00008 79 8D+1 0.00000 0.00009 -0.00006 0.00000 0.00000 80 8D-1 0.00009 0.00000 0.00000 0.00008 0.00001 81 8D+2 -0.00008 0.00000 0.00000 -0.00002 -0.00008 82 8D-2 0.00000 0.00015 -0.00012 0.00000 0.00000 83 9D 0 -0.00004 0.00000 0.00000 0.00017 -0.00034 84 9D+1 0.00000 0.00041 -0.00027 0.00000 0.00000 85 9D-1 0.00025 0.00000 0.00000 0.00029 0.00027 86 9D+2 -0.00023 0.00000 0.00000 -0.00003 -0.00037 87 9D-2 0.00000 0.00065 -0.00047 0.00000 0.00000 88 10F 0 -0.00004 0.00000 0.00000 -0.00003 -0.00004 89 10F+1 0.00000 0.00000 0.00001 0.00000 0.00000 90 10F-1 0.00000 0.00000 0.00000 0.00005 -0.00001 91 10F+2 -0.00005 0.00000 0.00000 -0.00004 -0.00005 92 10F-2 0.00000 0.00010 -0.00007 0.00000 0.00000 93 10F+3 0.00000 -0.00007 0.00007 0.00000 0.00000 94 10F-3 -0.00004 0.00000 0.00000 -0.00001 0.00001 36 37 38 39 40 36 2S 0.28549 37 3S 0.07891 0.02399 38 4S 0.18860 0.05353 0.13789 39 5PX 0.00000 0.00000 0.00000 0.08648 40 5PY 0.02737 0.00975 0.04032 0.00000 0.09463 41 5PZ -0.01383 -0.00501 -0.01724 0.00000 0.00866 42 6PX 0.00000 0.00000 0.00000 0.11248 0.00000 43 6PY 0.03059 0.01141 0.04870 0.00000 0.12097 44 6PZ -0.01522 -0.00579 -0.02034 0.00000 0.01242 45 7PX 0.00000 0.00000 0.00000 0.08554 0.00000 46 7PY 0.03401 0.01102 0.03760 0.00000 0.07829 47 7PZ -0.01652 -0.00543 -0.01337 0.00000 0.01394 48 8D 0 0.00002 0.00003 0.00017 0.00000 0.00146 49 8D+1 0.00000 0.00000 0.00000 0.00125 0.00000 50 8D-1 -0.00057 -0.00008 0.00048 0.00000 0.00168 51 8D+2 -0.00059 -0.00009 0.00036 0.00000 0.00261 52 8D-2 0.00000 0.00000 0.00000 -0.00218 0.00000 53 9D 0 0.00035 0.00017 0.00104 0.00000 0.00568 54 9D+1 0.00000 0.00000 0.00000 0.00553 0.00000 55 9D-1 -0.00068 0.00007 0.00186 0.00000 0.00430 56 9D+2 -0.00064 0.00006 0.00170 0.00000 0.00820 57 9D-2 0.00000 0.00000 0.00000 -0.00904 0.00000 58 10F 0 -0.00024 -0.00003 0.00023 0.00000 0.00098 59 10F+1 0.00000 0.00000 0.00000 -0.00009 0.00000 60 10F-1 -0.00015 -0.00004 -0.00008 0.00000 -0.00087 61 10F+2 -0.00051 -0.00009 0.00018 0.00000 0.00121 62 10F-2 0.00000 0.00000 0.00000 -0.00141 0.00000 63 10F+3 0.00000 0.00000 0.00000 -0.00118 0.00000 64 10F-3 0.00038 0.00007 -0.00005 0.00000 -0.00106 65 3 O 1S -0.00073 -0.00035 -0.00083 0.00000 -0.00254 66 2S 0.00162 0.00089 0.00338 0.00000 0.00623 67 3S 0.00089 0.00036 0.00106 0.00000 0.00179 68 4S 0.00338 0.00106 0.00223 0.00000 -0.00204 69 5PX 0.00000 0.00000 0.00000 -0.02428 0.00000 70 5PY -0.00623 -0.00179 0.00204 0.00000 0.01971 71 5PZ 0.00811 0.00310 0.02013 0.00000 -0.00825 72 6PX 0.00000 0.00000 0.00000 -0.03024 0.00000 73 6PY -0.00872 -0.00249 0.00214 0.00000 0.02473 74 6PZ 0.00926 0.00366 0.02495 0.00000 -0.01075 75 7PX 0.00000 0.00000 0.00000 -0.03154 0.00000 76 7PY -0.00507 -0.00149 0.00172 0.00000 0.01757 77 7PZ 0.00875 0.00311 0.01987 0.00000 -0.01492 78 8D 0 0.00022 0.00008 0.00025 0.00000 0.00001 79 8D+1 0.00000 0.00000 0.00000 -0.00018 0.00000 80 8D-1 -0.00007 0.00000 0.00039 0.00000 0.00051 81 8D+2 0.00022 0.00007 -0.00002 0.00000 -0.00023 82 8D-2 0.00000 0.00000 0.00000 -0.00015 0.00000 83 9D 0 0.00070 0.00027 0.00111 0.00000 -0.00016 84 9D+1 0.00000 0.00000 0.00000 -0.00092 0.00000 85 9D-1 -0.00086 -0.00017 0.00087 0.00000 0.00044 86 9D+2 0.00093 0.00028 0.00021 0.00000 -0.00019 87 9D-2 0.00000 0.00000 0.00000 -0.00112 0.00000 88 10F 0 0.00017 0.00005 -0.00001 0.00000 0.00002 89 10F+1 0.00000 0.00000 0.00000 -0.00007 0.00000 90 10F-1 -0.00002 0.00002 0.00024 0.00000 0.00025 91 10F+2 0.00016 0.00004 -0.00008 0.00000 -0.00004 92 10F-2 0.00000 0.00000 0.00000 -0.00018 0.00000 93 10F+3 0.00000 0.00000 0.00000 -0.00004 0.00000 94 10F-3 -0.00002 0.00000 -0.00002 0.00000 0.00023 41 42 43 44 45 41 5PZ 0.11422 42 6PX 0.00000 0.14632 43 6PY 0.01210 0.00000 0.15473 44 6PZ 0.14636 0.00000 0.01717 0.18760 45 7PX 0.00000 0.11114 0.00000 0.00000 0.08533 46 7PY 0.01301 0.00000 0.09993 0.01791 0.00000 47 7PZ 0.10879 0.00000 0.01878 0.13935 0.00000 48 8D 0 0.00134 0.00000 0.00189 0.00173 0.00000 49 8D+1 0.00000 0.00163 0.00000 0.00000 0.00122 50 8D-1 -0.00245 0.00000 0.00215 -0.00313 0.00000 51 8D+2 -0.00020 0.00000 0.00335 -0.00024 0.00000 52 8D-2 0.00000 -0.00284 0.00000 0.00000 -0.00211 53 9D 0 0.00664 0.00000 0.00734 0.00859 0.00000 54 9D+1 0.00000 0.00720 0.00000 0.00000 0.00541 55 9D-1 -0.00884 0.00000 0.00547 -0.01129 0.00000 56 9D+2 0.00030 0.00000 0.01054 0.00048 0.00000 57 9D-2 0.00000 -0.01178 0.00000 0.00000 -0.00881 58 10F 0 -0.00052 0.00000 0.00126 -0.00066 0.00000 59 10F+1 0.00000 -0.00012 0.00000 0.00000 -0.00008 60 10F-1 -0.00186 0.00000 -0.00114 -0.00240 0.00000 61 10F+2 -0.00091 0.00000 0.00156 -0.00116 0.00000 62 10F-2 0.00000 -0.00184 0.00000 0.00000 -0.00137 63 10F+3 0.00000 -0.00154 0.00000 0.00000 -0.00113 64 10F-3 -0.00001 0.00000 -0.00137 -0.00002 0.00000 65 3 O 1S -0.00406 0.00000 -0.00361 -0.00471 0.00000 66 2S 0.00811 0.00000 0.00872 0.00926 0.00000 67 3S 0.00310 0.00000 0.00249 0.00366 0.00000 68 4S 0.02013 0.00000 -0.00214 0.02495 0.00000 69 5PX 0.00000 -0.03024 0.00000 0.00000 -0.03154 70 5PY 0.00825 0.00000 0.02473 0.01075 0.00000 71 5PZ 0.00656 0.00000 -0.00973 0.00818 0.00000 72 6PX 0.00000 -0.03759 0.00000 0.00000 -0.03974 73 6PY 0.00973 0.00000 0.03101 0.01267 0.00000 74 6PZ 0.00818 0.00000 -0.01267 0.01016 0.00000 75 7PX 0.00000 -0.03974 0.00000 0.00000 -0.03844 76 7PY 0.01245 0.00000 0.02200 0.01616 0.00000 77 7PZ 0.01078 0.00000 -0.01839 0.01346 0.00000 78 8D 0 -0.00013 0.00000 0.00003 -0.00016 0.00000 79 8D+1 0.00000 -0.00021 0.00000 0.00000 -0.00029 80 8D-1 0.00022 0.00000 0.00067 0.00028 0.00000 81 8D+2 -0.00007 0.00000 -0.00028 -0.00009 0.00000 82 8D-2 0.00000 -0.00015 0.00000 0.00000 -0.00035 83 9D 0 0.00072 0.00000 -0.00011 0.00092 0.00000 84 9D+1 0.00000 -0.00111 0.00000 0.00000 -0.00141 85 9D-1 0.00046 0.00000 0.00063 0.00056 0.00000 86 9D+2 0.00010 0.00000 -0.00020 0.00015 0.00000 87 9D-2 0.00000 -0.00131 0.00000 0.00000 -0.00193 88 10F 0 0.00024 0.00000 0.00003 0.00031 0.00000 89 10F+1 0.00000 -0.00010 0.00000 0.00000 -0.00006 90 10F-1 0.00017 0.00000 0.00034 0.00022 0.00000 91 10F+2 0.00018 0.00000 -0.00005 0.00023 0.00000 92 10F-2 0.00000 -0.00021 0.00000 0.00000 -0.00030 93 10F+3 0.00000 -0.00008 0.00000 0.00000 0.00007 94 10F-3 0.00017 0.00000 0.00030 0.00022 0.00000 46 47 48 49 50 46 7PY 0.06651 47 7PZ 0.01564 0.10657 48 8D 0 0.00128 0.00129 0.00004 49 8D+1 0.00000 0.00000 0.00000 0.00002 50 8D-1 0.00114 -0.00206 0.00000 0.00000 0.00010 51 8D+2 0.00204 0.00000 0.00004 0.00000 0.00006 52 8D-2 0.00000 0.00000 0.00000 -0.00003 0.00000 53 9D 0 0.00496 0.00654 0.00016 0.00000 -0.00004 54 9D+1 0.00000 0.00000 0.00000 0.00008 0.00000 55 9D-1 0.00280 -0.00784 -0.00003 0.00000 0.00032 56 9D+2 0.00656 0.00076 0.00013 0.00000 0.00017 57 9D-2 0.00000 0.00000 0.00000 -0.00013 0.00000 58 10F 0 0.00072 -0.00039 0.00001 0.00000 0.00004 59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-1 -0.00083 -0.00174 -0.00004 0.00000 0.00003 61 10F+2 0.00086 -0.00073 0.00001 0.00000 0.00005 62 10F-2 0.00000 0.00000 0.00000 -0.00002 0.00000 63 10F+3 0.00000 0.00000 0.00000 -0.00002 0.00000 64 10F-3 -0.00082 -0.00006 -0.00002 0.00000 -0.00002 65 3 O 1S -0.00241 -0.00442 -0.00008 0.00000 -0.00001 66 2S 0.00507 0.00875 0.00022 0.00000 0.00007 67 3S 0.00149 0.00311 0.00008 0.00000 0.00000 68 4S -0.00172 0.01987 0.00025 0.00000 -0.00039 69 5PX 0.00000 0.00000 0.00000 -0.00018 0.00000 70 5PY 0.01757 0.01492 -0.00001 0.00000 0.00051 71 5PZ -0.01245 0.01078 -0.00013 0.00000 -0.00022 72 6PX 0.00000 0.00000 0.00000 -0.00021 0.00000 73 6PY 0.02200 0.01839 -0.00003 0.00000 0.00067 74 6PZ -0.01616 0.01346 -0.00016 0.00000 -0.00028 75 7PX 0.00000 0.00000 0.00000 -0.00029 0.00000 76 7PY 0.01578 0.01819 0.00006 0.00000 0.00034 77 7PZ -0.01819 0.01546 -0.00020 0.00000 -0.00039 78 8D 0 -0.00006 -0.00020 0.00000 0.00000 0.00000 79 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 80 8D-1 0.00034 0.00039 0.00000 0.00000 0.00001 81 8D+2 -0.00020 -0.00027 0.00001 0.00000 -0.00001 82 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 83 9D 0 -0.00046 0.00055 0.00003 0.00000 -0.00003 84 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 85 9D-1 -0.00004 0.00107 -0.00001 0.00000 0.00002 86 9D+2 -0.00019 -0.00054 0.00003 0.00000 -0.00004 87 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 88 10F 0 0.00005 0.00014 0.00001 0.00000 -0.00001 89 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 90 10F-1 0.00011 0.00017 0.00001 0.00000 0.00000 91 10F+2 0.00001 0.00006 0.00001 0.00000 -0.00001 92 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 93 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 94 10F-3 0.00018 0.00009 0.00001 0.00000 0.00000 51 52 53 54 55 51 8D+2 0.00008 52 8D-2 0.00000 0.00006 53 9D 0 0.00014 0.00000 0.00070 54 9D+1 0.00000 -0.00014 0.00000 0.00036 55 9D-1 0.00017 0.00000 -0.00024 0.00000 0.00101 56 9D+2 0.00025 0.00000 0.00050 0.00000 0.00045 57 9D-2 0.00000 0.00024 0.00000 -0.00059 0.00000 58 10F 0 0.00003 0.00000 0.00003 0.00000 0.00011 59 10F+1 0.00000 0.00000 0.00000 -0.00001 0.00000 60 10F-1 -0.00002 0.00000 -0.00016 0.00000 0.00011 61 10F+2 0.00004 0.00000 0.00002 0.00000 0.00016 62 10F-2 0.00000 0.00004 0.00000 -0.00009 0.00000 63 10F+3 0.00000 0.00003 0.00000 -0.00008 0.00000 64 10F-3 -0.00004 0.00000 -0.00007 0.00000 -0.00006 65 3 O 1S -0.00008 0.00000 -0.00034 0.00000 -0.00027 66 2S 0.00022 0.00000 0.00070 0.00000 0.00086 67 3S 0.00007 0.00000 0.00027 0.00000 0.00017 68 4S -0.00002 0.00000 0.00111 0.00000 -0.00087 69 5PX 0.00000 0.00015 0.00000 -0.00092 0.00000 70 5PY 0.00023 0.00000 0.00016 0.00000 0.00044 71 5PZ -0.00007 0.00000 0.00072 0.00000 -0.00046 72 6PX 0.00000 0.00015 0.00000 -0.00111 0.00000 73 6PY 0.00028 0.00000 0.00011 0.00000 0.00063 74 6PZ -0.00009 0.00000 0.00092 0.00000 -0.00056 75 7PX 0.00000 0.00035 0.00000 -0.00141 0.00000 76 7PY 0.00020 0.00000 0.00046 0.00000 -0.00004 77 7PZ -0.00027 0.00000 0.00055 0.00000 -0.00107 78 8D 0 0.00001 0.00000 0.00003 0.00000 0.00001 79 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 80 8D-1 0.00001 0.00000 0.00003 0.00000 0.00002 81 8D+2 0.00000 0.00000 0.00002 0.00000 -0.00001 82 8D-2 0.00000 -0.00001 0.00000 0.00001 0.00000 83 9D 0 0.00002 0.00000 0.00016 0.00000 -0.00005 84 9D+1 0.00000 -0.00001 0.00000 -0.00002 0.00000 85 9D-1 0.00001 0.00000 0.00005 0.00000 0.00005 86 9D+2 0.00002 0.00000 0.00012 0.00000 -0.00004 87 9D-2 0.00000 -0.00002 0.00000 0.00000 0.00000 88 10F 0 0.00000 0.00000 0.00003 0.00000 -0.00002 89 10F+1 0.00000 0.00000 0.00000 -0.00001 0.00000 90 10F-1 0.00001 0.00000 0.00005 0.00000 0.00001 91 10F+2 0.00000 0.00000 0.00002 0.00000 -0.00003 92 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 93 10F+3 0.00000 0.00001 0.00000 -0.00001 0.00000 94 10F-3 0.00001 0.00000 0.00004 0.00000 0.00000 56 57 58 59 60 56 9D+2 0.00078 57 9D-2 0.00000 0.00097 58 10F 0 0.00010 0.00000 0.00002 59 10F+1 0.00000 0.00001 0.00000 0.00000 60 10F-1 -0.00008 0.00000 0.00000 0.00000 0.00004 61 10F+2 0.00013 0.00000 0.00002 0.00000 0.00001 62 10F-2 0.00000 0.00015 0.00000 0.00000 0.00000 63 10F+3 0.00000 0.00013 0.00000 0.00000 0.00000 64 10F-3 -0.00011 0.00000 -0.00001 0.00000 0.00001 65 3 O 1S -0.00037 0.00000 -0.00004 0.00000 0.00001 66 2S 0.00093 0.00000 0.00017 0.00000 0.00002 67 3S 0.00028 0.00000 0.00005 0.00000 -0.00002 68 4S 0.00021 0.00000 -0.00001 0.00000 -0.00024 69 5PX 0.00000 0.00112 0.00000 -0.00007 0.00000 70 5PY 0.00019 0.00000 -0.00002 0.00000 0.00025 71 5PZ 0.00010 0.00000 0.00024 0.00000 -0.00017 72 6PX 0.00000 0.00131 0.00000 -0.00010 0.00000 73 6PY 0.00020 0.00000 -0.00003 0.00000 0.00034 74 6PZ 0.00015 0.00000 0.00031 0.00000 -0.00022 75 7PX 0.00000 0.00193 0.00000 -0.00006 0.00000 76 7PY 0.00019 0.00000 -0.00005 0.00000 0.00011 77 7PZ -0.00054 0.00000 0.00014 0.00000 -0.00017 78 8D 0 0.00003 0.00000 0.00001 0.00000 -0.00001 79 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 80 8D-1 0.00004 0.00000 0.00001 0.00000 0.00000 81 8D+2 0.00002 0.00000 0.00000 0.00000 -0.00001 82 8D-2 0.00000 -0.00002 0.00000 0.00000 0.00000 83 9D 0 0.00012 0.00000 0.00003 0.00000 -0.00005 84 9D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 85 9D-1 0.00004 0.00000 0.00002 0.00000 0.00001 86 9D+2 0.00012 0.00000 0.00001 0.00000 -0.00005 87 9D-2 0.00000 -0.00004 0.00000 -0.00001 0.00000 88 10F 0 0.00001 0.00000 0.00000 0.00000 -0.00001 89 10F+1 0.00000 0.00001 0.00000 0.00000 0.00000 90 10F-1 0.00005 0.00000 0.00001 0.00000 -0.00001 91 10F+2 0.00001 0.00000 0.00000 0.00000 -0.00001 92 10F-2 0.00000 -0.00001 0.00000 0.00000 0.00000 93 10F+3 0.00000 0.00003 0.00000 0.00000 0.00000 94 10F-3 0.00004 0.00000 0.00000 0.00000 -0.00001 61 62 63 64 65 61 10F+2 0.00003 62 10F-2 0.00000 0.00002 63 10F+3 0.00000 0.00002 0.00002 64 10F-3 -0.00002 0.00000 0.00000 0.00002 65 3 O 1S -0.00005 0.00000 0.00000 -0.00001 1.00125 66 2S 0.00016 0.00000 0.00000 0.00002 -0.12403 67 3S 0.00004 0.00000 0.00000 0.00000 0.01021 68 4S -0.00008 0.00000 0.00000 0.00002 -0.07345 69 5PX 0.00000 0.00018 -0.00004 0.00000 0.00000 70 5PY 0.00004 0.00000 0.00000 0.00023 0.01121 71 5PZ 0.00018 0.00000 0.00000 -0.00017 0.00553 72 6PX 0.00000 0.00021 -0.00008 0.00000 0.00000 73 6PY 0.00005 0.00000 0.00000 0.00030 0.00912 74 6PZ 0.00023 0.00000 0.00000 -0.00022 0.00430 75 7PX 0.00000 0.00030 0.00007 0.00000 0.00000 76 7PY -0.00001 0.00000 0.00000 0.00018 0.01299 77 7PZ 0.00006 0.00000 0.00000 -0.00009 0.00608 78 8D 0 0.00001 0.00000 0.00000 -0.00001 0.00005 79 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 80 8D-1 0.00001 0.00000 0.00000 0.00000 -0.00020 81 8D+2 0.00000 0.00000 0.00000 -0.00001 0.00017 82 8D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 83 9D 0 0.00002 0.00000 0.00000 -0.00004 0.00000 84 9D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 85 9D-1 0.00003 0.00000 0.00000 0.00000 -0.00083 86 9D+2 0.00001 0.00000 0.00000 -0.00004 0.00067 87 9D-2 0.00000 -0.00001 -0.00003 0.00000 0.00000 88 10F 0 0.00000 0.00000 0.00000 0.00000 0.00016 89 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 90 10F-1 0.00001 0.00000 0.00000 -0.00001 -0.00008 91 10F+2 0.00000 0.00000 0.00000 0.00000 0.00031 92 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 93 10F+3 0.00000 0.00000 0.00001 0.00000 0.00000 94 10F-3 0.00000 0.00000 0.00000 -0.00001 0.00022 66 67 68 69 70 66 2S 0.28549 67 3S 0.07891 0.02399 68 4S 0.18860 0.05353 0.13789 69 5PX 0.00000 0.00000 0.00000 0.08648 70 5PY -0.02737 -0.00975 -0.04032 0.00000 0.09463 71 5PZ -0.01383 -0.00501 -0.01724 0.00000 -0.00866 72 6PX 0.00000 0.00000 0.00000 0.11248 0.00000 73 6PY -0.03059 -0.01141 -0.04870 0.00000 0.12097 74 6PZ -0.01522 -0.00579 -0.02034 0.00000 -0.01242 75 7PX 0.00000 0.00000 0.00000 0.08554 0.00000 76 7PY -0.03401 -0.01102 -0.03760 0.00000 0.07829 77 7PZ -0.01652 -0.00543 -0.01337 0.00000 -0.01394 78 8D 0 0.00002 0.00003 0.00017 0.00000 -0.00146 79 8D+1 0.00000 0.00000 0.00000 0.00125 0.00000 80 8D-1 0.00057 0.00008 -0.00048 0.00000 0.00168 81 8D+2 -0.00059 -0.00009 0.00036 0.00000 -0.00261 82 8D-2 0.00000 0.00000 0.00000 0.00218 0.00000 83 9D 0 0.00035 0.00017 0.00104 0.00000 -0.00568 84 9D+1 0.00000 0.00000 0.00000 0.00553 0.00000 85 9D-1 0.00068 -0.00007 -0.00186 0.00000 0.00430 86 9D+2 -0.00064 0.00006 0.00170 0.00000 -0.00820 87 9D-2 0.00000 0.00000 0.00000 0.00904 0.00000 88 10F 0 -0.00024 -0.00003 0.00023 0.00000 -0.00098 89 10F+1 0.00000 0.00000 0.00000 -0.00009 0.00000 90 10F-1 0.00015 0.00004 0.00008 0.00000 -0.00087 91 10F+2 -0.00051 -0.00009 0.00018 0.00000 -0.00121 92 10F-2 0.00000 0.00000 0.00000 0.00141 0.00000 93 10F+3 0.00000 0.00000 0.00000 -0.00118 0.00000 94 10F-3 -0.00038 -0.00007 0.00005 0.00000 -0.00106 71 72 73 74 75 71 5PZ 0.11422 72 6PX 0.00000 0.14632 73 6PY -0.01210 0.00000 0.15473 74 6PZ 0.14636 0.00000 -0.01717 0.18760 75 7PX 0.00000 0.11114 0.00000 0.00000 0.08533 76 7PY -0.01301 0.00000 0.09993 -0.01791 0.00000 77 7PZ 0.10879 0.00000 -0.01878 0.13935 0.00000 78 8D 0 0.00134 0.00000 -0.00189 0.00173 0.00000 79 8D+1 0.00000 0.00163 0.00000 0.00000 0.00122 80 8D-1 0.00245 0.00000 0.00215 0.00313 0.00000 81 8D+2 -0.00020 0.00000 -0.00335 -0.00024 0.00000 82 8D-2 0.00000 0.00284 0.00000 0.00000 0.00211 83 9D 0 0.00664 0.00000 -0.00734 0.00859 0.00000 84 9D+1 0.00000 0.00720 0.00000 0.00000 0.00541 85 9D-1 0.00884 0.00000 0.00547 0.01129 0.00000 86 9D+2 0.00030 0.00000 -0.01054 0.00048 0.00000 87 9D-2 0.00000 0.01178 0.00000 0.00000 0.00881 88 10F 0 -0.00052 0.00000 -0.00126 -0.00066 0.00000 89 10F+1 0.00000 -0.00012 0.00000 0.00000 -0.00008 90 10F-1 0.00186 0.00000 -0.00114 0.00240 0.00000 91 10F+2 -0.00091 0.00000 -0.00156 -0.00116 0.00000 92 10F-2 0.00000 0.00184 0.00000 0.00000 0.00137 93 10F+3 0.00000 -0.00154 0.00000 0.00000 -0.00113 94 10F-3 0.00001 0.00000 -0.00137 0.00002 0.00000 76 77 78 79 80 76 7PY 0.06651 77 7PZ -0.01564 0.10657 78 8D 0 -0.00128 0.00129 0.00004 79 8D+1 0.00000 0.00000 0.00000 0.00002 80 8D-1 0.00114 0.00206 0.00000 0.00000 0.00010 81 8D+2 -0.00204 0.00000 0.00004 0.00000 -0.00006 82 8D-2 0.00000 0.00000 0.00000 0.00003 0.00000 83 9D 0 -0.00496 0.00654 0.00016 0.00000 0.00004 84 9D+1 0.00000 0.00000 0.00000 0.00008 0.00000 85 9D-1 0.00280 0.00784 0.00003 0.00000 0.00032 86 9D+2 -0.00656 0.00076 0.00013 0.00000 -0.00017 87 9D-2 0.00000 0.00000 0.00000 0.00013 0.00000 88 10F 0 -0.00072 -0.00039 0.00001 0.00000 -0.00004 89 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 90 10F-1 -0.00083 0.00174 0.00004 0.00000 0.00003 91 10F+2 -0.00086 -0.00073 0.00001 0.00000 -0.00005 92 10F-2 0.00000 0.00000 0.00000 0.00002 0.00000 93 10F+3 0.00000 0.00000 0.00000 -0.00002 0.00000 94 10F-3 -0.00082 0.00006 0.00002 0.00000 -0.00002 81 82 83 84 85 81 8D+2 0.00008 82 8D-2 0.00000 0.00006 83 9D 0 0.00014 0.00000 0.00070 84 9D+1 0.00000 0.00014 0.00000 0.00036 85 9D-1 -0.00017 0.00000 0.00024 0.00000 0.00101 86 9D+2 0.00025 0.00000 0.00050 0.00000 -0.00045 87 9D-2 0.00000 0.00024 0.00000 0.00059 0.00000 88 10F 0 0.00003 0.00000 0.00003 0.00000 -0.00011 89 10F+1 0.00000 0.00000 0.00000 -0.00001 0.00000 90 10F-1 0.00002 0.00000 0.00016 0.00000 0.00011 91 10F+2 0.00004 0.00000 0.00002 0.00000 -0.00016 92 10F-2 0.00000 0.00004 0.00000 0.00009 0.00000 93 10F+3 0.00000 -0.00003 0.00000 -0.00008 0.00000 94 10F-3 0.00004 0.00000 0.00007 0.00000 -0.00006 86 87 88 89 90 86 9D+2 0.00078 87 9D-2 0.00000 0.00097 88 10F 0 0.00010 0.00000 0.00002 89 10F+1 0.00000 -0.00001 0.00000 0.00000 90 10F-1 0.00008 0.00000 0.00000 0.00000 0.00004 91 10F+2 0.00013 0.00000 0.00002 0.00000 -0.00001 92 10F-2 0.00000 0.00015 0.00000 0.00000 0.00000 93 10F+3 0.00000 -0.00013 0.00000 0.00000 0.00000 94 10F-3 0.00011 0.00000 0.00001 0.00000 0.00001 91 92 93 94 91 10F+2 0.00003 92 10F-2 0.00000 0.00002 93 10F+3 0.00000 -0.00002 0.00002 94 10F-3 0.00002 0.00000 0.00000 0.00002 Beta Density Matrix: 1 2 3 4 5 1 1 S 1S 1.08130 2 2S -0.29336 1.06201 3 3S 0.04954 -0.18531 0.36265 4 4S -0.01224 0.04007 0.05573 0.01349 5 5S 0.02426 -0.09570 0.18940 0.02868 0.26472 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PZ -0.00392 0.01790 -0.02858 -0.00728 -0.08662 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.01005 -0.04122 0.08543 0.01275 0.18502 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00425 -0.01701 0.03088 0.00416 0.08679 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00585 -0.02286 0.04582 0.00692 0.06223 18 10D 0 0.00112 -0.00477 0.00955 0.00163 0.02327 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00158 -0.00656 0.01405 0.00245 0.02810 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00088 -0.00382 0.00594 0.00103 0.01974 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00047 -0.00257 0.00474 0.00091 0.03849 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00026 -0.00087 0.00186 0.00023 -0.00442 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12F+2 0.00050 -0.00180 0.00346 0.00046 -0.00298 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 35 2 O 1S -0.00013 0.00165 0.00533 0.00125 0.00414 36 2S -0.00016 -0.00101 -0.01456 -0.00545 -0.01084 37 3S -0.00042 0.00110 -0.00696 -0.00203 -0.00325 38 4S -0.00602 0.02149 -0.05313 -0.01035 -0.03128 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PY -0.00572 0.02040 -0.04510 -0.00789 0.02482 41 5PZ 0.00154 -0.00367 0.01341 0.00210 -0.06174 42 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 6PY -0.00711 0.02540 -0.05662 -0.00992 0.03219 44 6PZ 0.00197 -0.00474 0.01739 0.00270 -0.07800 45 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 7PY -0.00279 0.00959 -0.02386 -0.00461 0.02842 47 7PZ -0.00151 0.00792 -0.00944 -0.00133 -0.07953 48 8D 0 -0.00003 0.00010 -0.00020 -0.00005 0.00033 49 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 50 8D-1 -0.00030 0.00107 -0.00235 -0.00036 0.00086 51 8D+2 -0.00023 0.00085 -0.00179 -0.00029 0.00085 52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 53 9D 0 -0.00023 0.00093 -0.00187 -0.00035 -0.00133 54 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 9D-1 -0.00070 0.00242 -0.00571 -0.00092 0.00448 56 9D+2 -0.00055 0.00199 -0.00453 -0.00078 0.00302 57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 58 10F 0 -0.00012 0.00041 -0.00092 -0.00015 0.00032 59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-1 -0.00001 0.00003 -0.00010 0.00000 0.00022 61 10F+2 -0.00017 0.00057 -0.00128 -0.00021 0.00049 62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 64 10F-3 0.00010 -0.00034 0.00076 0.00013 -0.00045 65 3 O 1S -0.00013 0.00165 0.00533 0.00125 0.00414 66 2S -0.00016 -0.00101 -0.01456 -0.00545 -0.01084 67 3S -0.00042 0.00110 -0.00696 -0.00203 -0.00325 68 4S -0.00602 0.02149 -0.05313 -0.01035 -0.03128 69 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 5PY 0.00572 -0.02040 0.04510 0.00789 -0.02482 71 5PZ 0.00154 -0.00367 0.01341 0.00210 -0.06174 72 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 73 6PY 0.00711 -0.02540 0.05662 0.00992 -0.03219 74 6PZ 0.00197 -0.00474 0.01739 0.00270 -0.07800 75 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 7PY 0.00279 -0.00959 0.02386 0.00461 -0.02842 77 7PZ -0.00151 0.00792 -0.00944 -0.00133 -0.07953 78 8D 0 -0.00003 0.00010 -0.00020 -0.00005 0.00033 79 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 80 8D-1 0.00030 -0.00107 0.00235 0.00036 -0.00086 81 8D+2 -0.00023 0.00085 -0.00179 -0.00029 0.00085 82 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 83 9D 0 -0.00023 0.00093 -0.00187 -0.00035 -0.00133 84 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 85 9D-1 0.00070 -0.00242 0.00571 0.00092 -0.00448 86 9D+2 -0.00055 0.00199 -0.00453 -0.00078 0.00302 87 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 88 10F 0 -0.00012 0.00041 -0.00092 -0.00015 0.00032 89 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 90 10F-1 0.00001 -0.00003 0.00010 0.00000 -0.00022 91 10F+2 -0.00017 0.00057 -0.00128 -0.00021 0.00049 92 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 93 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 94 10F-3 -0.00010 0.00034 -0.00076 -0.00013 0.00045 6 7 8 9 10 6 6PX 0.96944 7 6PY 0.00000 0.98146 8 6PZ 0.00000 0.00000 0.99290 9 7PX -0.06252 0.00000 0.00000 0.12096 10 7PY 0.00000 -0.06766 0.00000 0.00000 0.09729 11 7PZ 0.00000 0.00000 -0.09910 0.00000 0.00000 12 8PX 0.03714 0.00000 0.00000 0.04927 0.00000 13 8PY 0.00000 0.02549 0.00000 0.00000 0.05466 14 8PZ 0.00000 0.00000 0.01270 0.00000 0.00000 15 9PX -0.01903 0.00000 0.00000 0.04414 0.00000 16 9PY 0.00000 -0.00117 0.00000 0.00000 0.00179 17 9PZ 0.00000 0.00000 -0.02563 0.00000 0.00000 18 10D 0 0.00000 0.00000 -0.00267 0.00000 0.00000 19 10D+1 0.00658 0.00000 0.00000 -0.01271 0.00000 20 10D-1 0.00000 0.00796 0.00000 0.00000 -0.00912 21 10D+2 0.00000 0.00000 -0.00757 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 -0.00285 0.00000 0.00000 24 11D+1 0.00537 0.00000 0.00000 -0.01306 0.00000 25 11D-1 0.00000 0.01249 0.00000 0.00000 -0.02179 26 11D+2 0.00000 0.00000 -0.01382 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00000 0.00000 0.00197 0.00000 0.00000 29 12F+1 -0.00004 0.00000 0.00000 -0.00012 0.00000 30 12F-1 0.00000 0.00024 0.00000 0.00000 -0.00083 31 12F+2 0.00000 0.00000 0.00259 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00353 0.00000 0.00000 -0.00728 0.00000 34 12F-3 0.00000 0.00213 0.00000 0.00000 -0.00334 35 2 O 1S 0.00000 0.00773 -0.00694 0.00000 -0.00708 36 2S 0.00000 -0.01844 0.01645 0.00000 0.01889 37 3S 0.00000 -0.00364 0.00386 0.00000 0.00310 38 4S 0.00000 0.00604 0.01068 0.00000 -0.01404 39 5PX -0.02862 0.00000 0.00000 0.06132 0.00000 40 5PY 0.00000 0.02793 -0.02958 0.00000 -0.04697 41 5PZ 0.00000 -0.02532 0.00910 0.00000 0.04291 42 6PX -0.03764 0.00000 0.00000 0.08108 0.00000 43 6PY 0.00000 0.03596 -0.03826 0.00000 -0.06042 44 6PZ 0.00000 -0.03242 0.01103 0.00000 0.05485 45 7PX -0.02479 0.00000 0.00000 0.05324 0.00000 46 7PY 0.00000 0.01794 -0.02472 0.00000 -0.03201 47 7PZ 0.00000 -0.01798 0.01459 0.00000 0.03140 48 8D 0 0.00000 0.00005 -0.00062 0.00000 -0.00003 49 8D+1 -0.00047 0.00000 0.00000 0.00106 0.00000 50 8D-1 0.00000 0.00140 -0.00052 0.00000 -0.00235 51 8D+2 0.00000 0.00098 -0.00105 0.00000 -0.00163 52 8D-2 0.00091 0.00000 0.00000 -0.00200 0.00000 53 9D 0 0.00000 -0.00002 -0.00178 0.00000 -0.00003 54 9D+1 -0.00206 0.00000 0.00000 0.00455 0.00000 55 9D-1 0.00000 0.00418 -0.00183 0.00000 -0.00691 56 9D+2 0.00000 0.00277 -0.00329 0.00000 -0.00442 57 9D-2 0.00343 0.00000 0.00000 -0.00781 0.00000 58 10F 0 0.00000 0.00055 -0.00038 0.00000 -0.00094 59 10F+1 0.00007 0.00000 0.00000 -0.00017 0.00000 60 10F-1 0.00000 0.00034 0.00052 0.00000 -0.00056 61 10F+2 0.00000 0.00078 -0.00042 0.00000 -0.00129 62 10F-2 0.00060 0.00000 0.00000 -0.00121 0.00000 63 10F+3 0.00059 0.00000 0.00000 -0.00120 0.00000 64 10F-3 0.00000 -0.00035 0.00056 0.00000 0.00056 65 3 O 1S 0.00000 -0.00773 -0.00694 0.00000 0.00708 66 2S 0.00000 0.01844 0.01645 0.00000 -0.01889 67 3S 0.00000 0.00364 0.00386 0.00000 -0.00310 68 4S 0.00000 -0.00604 0.01068 0.00000 0.01404 69 5PX -0.02862 0.00000 0.00000 0.06132 0.00000 70 5PY 0.00000 0.02793 0.02958 0.00000 -0.04697 71 5PZ 0.00000 0.02532 0.00910 0.00000 -0.04291 72 6PX -0.03764 0.00000 0.00000 0.08108 0.00000 73 6PY 0.00000 0.03596 0.03826 0.00000 -0.06042 74 6PZ 0.00000 0.03242 0.01103 0.00000 -0.05485 75 7PX -0.02479 0.00000 0.00000 0.05324 0.00000 76 7PY 0.00000 0.01794 0.02472 0.00000 -0.03201 77 7PZ 0.00000 0.01798 0.01459 0.00000 -0.03140 78 8D 0 0.00000 -0.00005 -0.00062 0.00000 0.00003 79 8D+1 -0.00047 0.00000 0.00000 0.00106 0.00000 80 8D-1 0.00000 0.00140 0.00052 0.00000 -0.00235 81 8D+2 0.00000 -0.00098 -0.00105 0.00000 0.00163 82 8D-2 -0.00091 0.00000 0.00000 0.00200 0.00000 83 9D 0 0.00000 0.00002 -0.00178 0.00000 0.00003 84 9D+1 -0.00206 0.00000 0.00000 0.00455 0.00000 85 9D-1 0.00000 0.00418 0.00183 0.00000 -0.00691 86 9D+2 0.00000 -0.00277 -0.00329 0.00000 0.00442 87 9D-2 -0.00343 0.00000 0.00000 0.00781 0.00000 88 10F 0 0.00000 -0.00055 -0.00038 0.00000 0.00094 89 10F+1 0.00007 0.00000 0.00000 -0.00017 0.00000 90 10F-1 0.00000 0.00034 -0.00052 0.00000 -0.00056 91 10F+2 0.00000 -0.00078 -0.00042 0.00000 0.00129 92 10F-2 -0.00060 0.00000 0.00000 0.00121 0.00000 93 10F+3 0.00059 0.00000 0.00000 -0.00120 0.00000 94 10F-3 0.00000 -0.00035 -0.00056 0.00000 0.00056 11 12 13 14 15 11 7PZ 0.18483 12 8PX 0.00000 0.02426 13 8PY 0.00000 0.00000 0.03507 14 8PZ 0.08843 0.00000 0.00000 0.04657 15 9PX 0.00000 0.01823 0.00000 0.00000 0.01612 16 9PY 0.00000 0.00000 0.00083 0.00000 0.00000 17 9PZ 0.05374 0.00000 0.00000 0.02523 0.00000 18 10D 0 0.00774 0.00000 0.00000 0.00387 0.00000 19 10D+1 0.00000 -0.00518 0.00000 0.00000 -0.00464 20 10D-1 0.00000 0.00000 -0.00542 0.00000 0.00000 21 10D+2 0.01483 0.00000 0.00000 0.00707 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00408 0.00000 0.00000 0.00207 0.00000 24 11D+1 0.00000 -0.00541 0.00000 0.00000 -0.00477 25 11D-1 0.00000 0.00000 -0.01286 0.00000 0.00000 26 11D+2 0.02654 0.00000 0.00000 0.01326 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12F 0 -0.00379 0.00000 0.00000 -0.00197 0.00000 29 12F+1 0.00000 -0.00006 0.00000 0.00000 -0.00005 30 12F-1 0.00000 0.00000 -0.00029 0.00000 0.00000 31 12F+2 -0.00444 0.00000 0.00000 -0.00229 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 -0.00298 0.00000 0.00000 -0.00266 34 12F-3 0.00000 0.00000 -0.00186 0.00000 0.00000 35 2 O 1S 0.01157 0.00000 -0.00540 0.00543 0.00000 36 2S -0.02757 0.00000 0.01200 -0.01218 0.00000 37 3S -0.00668 0.00000 0.00209 -0.00280 0.00000 38 4S -0.02447 0.00000 -0.00696 -0.00997 0.00000 39 5PX 0.00000 0.02519 0.00000 0.00000 0.02239 40 5PY 0.05401 0.00000 -0.02723 0.02816 0.00000 41 5PZ -0.01801 0.00000 0.02340 -0.01049 0.00000 42 6PX 0.00000 0.03332 0.00000 0.00000 0.02960 43 6PY 0.07043 0.00000 -0.03506 0.03664 0.00000 44 6PZ -0.02191 0.00000 0.02991 -0.01288 0.00000 45 7PX 0.00000 0.02187 0.00000 0.00000 0.01944 46 7PY 0.04781 0.00000 -0.01874 0.02451 0.00000 47 7PZ -0.03066 0.00000 0.01688 -0.01605 0.00000 48 8D 0 0.00123 0.00000 -0.00003 0.00061 0.00000 49 8D+1 0.00000 0.00044 0.00000 0.00000 0.00039 50 8D-1 0.00080 0.00000 -0.00133 0.00049 0.00000 51 8D+2 0.00189 0.00000 -0.00095 0.00099 0.00000 52 8D-2 0.00000 -0.00082 0.00000 0.00000 -0.00073 53 9D 0 0.00341 0.00000 -0.00009 0.00168 0.00000 54 9D+1 0.00000 0.00187 0.00000 0.00000 0.00166 55 9D-1 0.00341 0.00000 -0.00389 0.00196 0.00000 56 9D+2 0.00652 0.00000 -0.00255 0.00338 0.00000 57 9D-2 0.00000 -0.00322 0.00000 0.00000 -0.00285 58 10F 0 0.00073 0.00000 -0.00053 0.00039 0.00000 59 10F+1 0.00000 -0.00007 0.00000 0.00000 -0.00006 60 10F-1 -0.00084 0.00000 -0.00031 -0.00039 0.00000 61 10F+2 0.00089 0.00000 -0.00074 0.00049 0.00000 62 10F-2 0.00000 -0.00050 0.00000 0.00000 -0.00044 63 10F+3 0.00000 -0.00049 0.00000 0.00000 -0.00044 64 10F-3 -0.00110 0.00000 0.00032 -0.00057 0.00000 65 3 O 1S 0.01157 0.00000 0.00540 0.00543 0.00000 66 2S -0.02757 0.00000 -0.01200 -0.01218 0.00000 67 3S -0.00668 0.00000 -0.00209 -0.00280 0.00000 68 4S -0.02447 0.00000 0.00696 -0.00997 0.00000 69 5PX 0.00000 0.02519 0.00000 0.00000 0.02239 70 5PY -0.05401 0.00000 -0.02723 -0.02816 0.00000 71 5PZ -0.01801 0.00000 -0.02340 -0.01049 0.00000 72 6PX 0.00000 0.03332 0.00000 0.00000 0.02960 73 6PY -0.07043 0.00000 -0.03506 -0.03664 0.00000 74 6PZ -0.02191 0.00000 -0.02991 -0.01288 0.00000 75 7PX 0.00000 0.02187 0.00000 0.00000 0.01944 76 7PY -0.04781 0.00000 -0.01874 -0.02451 0.00000 77 7PZ -0.03066 0.00000 -0.01688 -0.01605 0.00000 78 8D 0 0.00123 0.00000 0.00003 0.00061 0.00000 79 8D+1 0.00000 0.00044 0.00000 0.00000 0.00039 80 8D-1 -0.00080 0.00000 -0.00133 -0.00049 0.00000 81 8D+2 0.00189 0.00000 0.00095 0.00099 0.00000 82 8D-2 0.00000 0.00082 0.00000 0.00000 0.00073 83 9D 0 0.00341 0.00000 0.00009 0.00168 0.00000 84 9D+1 0.00000 0.00187 0.00000 0.00000 0.00166 85 9D-1 -0.00341 0.00000 -0.00389 -0.00196 0.00000 86 9D+2 0.00652 0.00000 0.00255 0.00338 0.00000 87 9D-2 0.00000 0.00322 0.00000 0.00000 0.00285 88 10F 0 0.00073 0.00000 0.00053 0.00039 0.00000 89 10F+1 0.00000 -0.00007 0.00000 0.00000 -0.00006 90 10F-1 0.00084 0.00000 -0.00031 0.00039 0.00000 91 10F+2 0.00089 0.00000 0.00074 0.00049 0.00000 92 10F-2 0.00000 0.00050 0.00000 0.00000 0.00044 93 10F+3 0.00000 -0.00049 0.00000 0.00000 -0.00044 94 10F-3 0.00110 0.00000 0.00032 0.00057 0.00000 16 17 18 19 20 16 9PY 0.00307 17 9PZ 0.00000 0.01705 18 10D 0 0.00000 0.00311 0.00507 19 10D+1 0.00000 0.00000 0.00000 0.00133 20 10D-1 0.00330 0.00000 0.00000 0.00000 0.00618 21 10D+2 0.00000 0.00514 0.00495 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00195 0.00509 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00137 0.00000 25 11D-1 0.00351 0.00000 0.00000 0.00000 0.00785 26 11D+2 0.00000 0.00771 0.00615 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00000 -0.00092 -0.00087 0.00000 0.00000 29 12F+1 0.00000 0.00000 0.00000 0.00001 0.00000 30 12F-1 -0.00209 0.00000 0.00000 0.00000 -0.00278 31 12F+2 0.00000 -0.00093 -0.00048 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00077 0.00000 34 12F-3 -0.00068 0.00000 0.00000 0.00000 -0.00033 35 2 O 1S -0.00211 0.00349 0.00209 0.00000 0.00374 36 2S 0.00465 -0.00712 -0.00520 0.00000 -0.01027 37 3S 0.00124 -0.00189 -0.00153 0.00000 -0.00269 38 4S 0.00296 -0.00933 -0.00599 0.00000 -0.00423 39 5PX 0.00000 0.00000 0.00000 -0.00644 0.00000 40 5PY 0.00934 0.01099 -0.00287 0.00000 0.01552 41 5PZ 0.00987 -0.00563 -0.01625 0.00000 0.00961 42 6PX 0.00000 0.00000 0.00000 -0.00852 0.00000 43 6PY 0.01184 0.01444 -0.00384 0.00000 0.02000 44 6PZ 0.01283 -0.00690 -0.02081 0.00000 0.01238 45 7PX 0.00000 0.00000 0.00000 -0.00559 0.00000 46 7PY 0.00900 0.01084 -0.00216 0.00000 0.01321 47 7PZ 0.00977 -0.01042 -0.01677 0.00000 0.01078 48 8D 0 0.00022 0.00029 -0.00019 0.00000 0.00029 49 8D+1 0.00000 0.00000 0.00000 -0.00011 0.00000 50 8D-1 -0.00006 0.00009 0.00029 0.00000 0.00019 51 8D+2 0.00016 0.00037 -0.00004 0.00000 0.00041 52 8D-2 0.00000 0.00000 0.00000 0.00021 0.00000 53 9D 0 0.00088 0.00064 -0.00116 0.00000 0.00115 54 9D+1 0.00000 0.00000 0.00000 -0.00048 0.00000 55 9D-1 -0.00043 0.00064 0.00106 0.00000 0.00020 56 9D+2 0.00054 0.00137 -0.00029 0.00000 0.00121 57 9D-2 0.00000 0.00000 0.00000 0.00082 0.00000 58 10F 0 -0.00001 0.00013 0.00000 0.00000 0.00010 59 10F+1 0.00000 0.00000 0.00000 0.00002 0.00000 60 10F-1 -0.00019 -0.00019 0.00029 0.00000 -0.00018 61 10F+2 -0.00002 0.00015 0.00006 0.00000 0.00013 62 10F-2 0.00000 0.00000 0.00000 0.00013 0.00000 63 10F+3 0.00000 0.00000 0.00000 0.00013 0.00000 64 10F-3 -0.00004 -0.00023 0.00005 0.00000 -0.00012 65 3 O 1S 0.00211 0.00349 0.00209 0.00000 -0.00374 66 2S -0.00465 -0.00712 -0.00520 0.00000 0.01027 67 3S -0.00124 -0.00189 -0.00153 0.00000 0.00269 68 4S -0.00296 -0.00933 -0.00599 0.00000 0.00423 69 5PX 0.00000 0.00000 0.00000 -0.00644 0.00000 70 5PY 0.00934 -0.01099 0.00287 0.00000 0.01552 71 5PZ -0.00987 -0.00563 -0.01625 0.00000 -0.00961 72 6PX 0.00000 0.00000 0.00000 -0.00852 0.00000 73 6PY 0.01184 -0.01444 0.00384 0.00000 0.02000 74 6PZ -0.01283 -0.00690 -0.02081 0.00000 -0.01238 75 7PX 0.00000 0.00000 0.00000 -0.00559 0.00000 76 7PY 0.00900 -0.01084 0.00216 0.00000 0.01321 77 7PZ -0.00977 -0.01042 -0.01677 0.00000 -0.01078 78 8D 0 -0.00022 0.00029 -0.00019 0.00000 -0.00029 79 8D+1 0.00000 0.00000 0.00000 -0.00011 0.00000 80 8D-1 -0.00006 -0.00009 -0.00029 0.00000 0.00019 81 8D+2 -0.00016 0.00037 -0.00004 0.00000 -0.00041 82 8D-2 0.00000 0.00000 0.00000 -0.00021 0.00000 83 9D 0 -0.00088 0.00064 -0.00116 0.00000 -0.00115 84 9D+1 0.00000 0.00000 0.00000 -0.00048 0.00000 85 9D-1 -0.00043 -0.00064 -0.00106 0.00000 0.00020 86 9D+2 -0.00054 0.00137 -0.00029 0.00000 -0.00121 87 9D-2 0.00000 0.00000 0.00000 -0.00082 0.00000 88 10F 0 0.00001 0.00013 0.00000 0.00000 -0.00010 89 10F+1 0.00000 0.00000 0.00000 0.00002 0.00000 90 10F-1 -0.00019 0.00019 -0.00029 0.00000 -0.00018 91 10F+2 0.00002 0.00015 0.00006 0.00000 -0.00013 92 10F-2 0.00000 0.00000 0.00000 -0.00013 0.00000 93 10F+3 0.00000 0.00000 0.00000 0.00013 0.00000 94 10F-3 -0.00004 0.00023 -0.00005 0.00000 -0.00012 21 22 23 24 25 21 10D+2 0.00546 22 10D-2 0.00000 0.01240 23 11D 0 0.00476 0.00000 0.00520 24 11D+1 0.00000 0.00000 0.00000 0.00141 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.01126 26 11D+2 0.00683 0.00000 0.00587 0.00000 0.00000 27 11D-2 0.00000 0.01003 0.00000 0.00000 0.00000 28 12F 0 -0.00104 0.00000 -0.00084 0.00000 0.00000 29 12F+1 0.00000 0.00000 0.00000 0.00001 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00000 -0.00297 31 12F+2 -0.00079 0.00000 -0.00042 0.00000 0.00000 32 12F-2 0.00000 -0.00335 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00079 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00002 35 2 O 1S 0.00488 0.00000 0.00174 0.00000 0.00478 36 2S -0.01231 0.00000 -0.00402 0.00000 -0.01203 37 3S -0.00349 0.00000 -0.00120 0.00000 -0.00288 38 4S -0.01088 0.00000 -0.00491 0.00000 -0.00188 39 5PX 0.00000 0.02621 0.00000 -0.00663 0.00000 40 5PY -0.00171 0.00000 -0.00357 0.00000 0.02312 41 5PZ -0.01445 0.00000 -0.01683 0.00000 0.00528 42 6PX 0.00000 0.03377 0.00000 -0.00876 0.00000 43 6PY -0.00218 0.00000 -0.00478 0.00000 0.02975 44 6PZ -0.01850 0.00000 -0.02158 0.00000 0.00687 45 7PX 0.00000 0.02770 0.00000 -0.00575 0.00000 46 7PY -0.00130 0.00000 -0.00284 0.00000 0.01878 47 7PZ -0.01543 0.00000 -0.01701 0.00000 0.00797 48 8D 0 -0.00013 0.00000 -0.00022 0.00000 0.00033 49 8D+1 0.00000 0.00034 0.00000 -0.00011 0.00000 50 8D-1 0.00028 0.00000 0.00031 0.00000 0.00049 51 8D+2 0.00003 0.00000 -0.00006 0.00000 0.00065 52 8D-2 0.00000 -0.00055 0.00000 0.00022 0.00000 53 9D 0 -0.00092 0.00000 -0.00126 0.00000 0.00128 54 9D+1 0.00000 0.00153 0.00000 -0.00049 0.00000 55 9D-1 0.00100 0.00000 0.00109 0.00000 0.00106 56 9D+2 -0.00006 0.00000 -0.00039 0.00000 0.00187 57 9D-2 0.00000 -0.00240 0.00000 0.00084 0.00000 58 10F 0 0.00002 0.00000 -0.00001 0.00000 0.00023 59 10F+1 0.00000 0.00000 0.00000 0.00002 0.00000 60 10F-1 0.00023 0.00000 0.00032 0.00000 -0.00013 61 10F+2 0.00008 0.00000 0.00005 0.00000 0.00030 62 10F-2 0.00000 -0.00038 0.00000 0.00013 0.00000 63 10F+3 0.00000 -0.00027 0.00000 0.00013 0.00000 64 10F-3 0.00000 0.00000 0.00007 0.00000 -0.00020 65 3 O 1S 0.00488 0.00000 0.00174 0.00000 -0.00478 66 2S -0.01231 0.00000 -0.00402 0.00000 0.01203 67 3S -0.00349 0.00000 -0.00120 0.00000 0.00288 68 4S -0.01088 0.00000 -0.00491 0.00000 0.00188 69 5PX 0.00000 -0.02621 0.00000 -0.00663 0.00000 70 5PY 0.00171 0.00000 0.00357 0.00000 0.02312 71 5PZ -0.01445 0.00000 -0.01683 0.00000 -0.00528 72 6PX 0.00000 -0.03377 0.00000 -0.00876 0.00000 73 6PY 0.00218 0.00000 0.00478 0.00000 0.02975 74 6PZ -0.01850 0.00000 -0.02158 0.00000 -0.00687 75 7PX 0.00000 -0.02770 0.00000 -0.00575 0.00000 76 7PY 0.00130 0.00000 0.00284 0.00000 0.01878 77 7PZ -0.01543 0.00000 -0.01701 0.00000 -0.00797 78 8D 0 -0.00013 0.00000 -0.00022 0.00000 -0.00033 79 8D+1 0.00000 -0.00034 0.00000 -0.00011 0.00000 80 8D-1 -0.00028 0.00000 -0.00031 0.00000 0.00049 81 8D+2 0.00003 0.00000 -0.00006 0.00000 -0.00065 82 8D-2 0.00000 -0.00055 0.00000 -0.00022 0.00000 83 9D 0 -0.00092 0.00000 -0.00126 0.00000 -0.00128 84 9D+1 0.00000 -0.00153 0.00000 -0.00049 0.00000 85 9D-1 -0.00100 0.00000 -0.00109 0.00000 0.00106 86 9D+2 -0.00006 0.00000 -0.00039 0.00000 -0.00187 87 9D-2 0.00000 -0.00240 0.00000 -0.00084 0.00000 88 10F 0 0.00002 0.00000 -0.00001 0.00000 -0.00023 89 10F+1 0.00000 0.00000 0.00000 0.00002 0.00000 90 10F-1 -0.00023 0.00000 -0.00032 0.00000 -0.00013 91 10F+2 0.00008 0.00000 0.00005 0.00000 -0.00030 92 10F-2 0.00000 -0.00038 0.00000 -0.00013 0.00000 93 10F+3 0.00000 0.00027 0.00000 0.00013 0.00000 94 10F-3 0.00000 0.00000 -0.00007 0.00000 -0.00020 26 27 28 29 30 26 11D+2 0.00987 27 11D-2 0.00000 0.00812 28 12F 0 -0.00157 0.00000 0.00029 29 12F+1 0.00000 0.00000 0.00000 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00160 31 12F+2 -0.00133 0.00000 0.00029 0.00000 0.00000 32 12F-2 0.00000 -0.00271 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00001 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00042 35 2 O 1S 0.00495 0.00000 -0.00128 0.00000 -0.00066 36 2S -0.01226 0.00000 0.00358 0.00000 0.00180 37 3S -0.00327 0.00000 0.00096 0.00000 0.00053 38 4S -0.00973 0.00000 0.00228 0.00000 0.00129 39 5PX 0.00000 0.02120 0.00000 -0.00006 0.00000 40 5PY 0.00450 0.00000 -0.00088 0.00000 -0.00636 41 5PZ -0.02027 0.00000 0.00296 0.00000 -0.00774 42 6PX 0.00000 0.02732 0.00000 -0.00008 0.00000 43 6PY 0.00574 0.00000 -0.00114 0.00000 -0.00815 44 6PZ -0.02587 0.00000 0.00379 0.00000 -0.00998 45 7PX 0.00000 0.02241 0.00000 -0.00005 0.00000 46 7PY 0.00357 0.00000 -0.00053 0.00000 -0.00599 47 7PZ -0.02127 0.00000 0.00293 0.00000 -0.00771 48 8D 0 -0.00006 0.00000 0.00001 0.00000 -0.00016 49 8D+1 0.00000 0.00027 0.00000 0.00000 0.00000 50 8D-1 0.00052 0.00000 -0.00010 0.00000 0.00003 51 8D+2 0.00026 0.00000 -0.00006 0.00000 -0.00013 52 8D-2 0.00000 -0.00044 0.00000 0.00000 0.00000 53 9D 0 -0.00081 0.00000 0.00010 0.00000 -0.00065 54 9D+1 0.00000 0.00123 0.00000 0.00000 0.00000 55 9D-1 0.00179 0.00000 -0.00030 0.00000 0.00030 56 9D+2 0.00062 0.00000 -0.00013 0.00000 -0.00042 57 9D-2 0.00000 -0.00194 0.00000 0.00001 0.00000 58 10F 0 0.00012 0.00000 -0.00003 0.00000 0.00000 59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-1 0.00023 0.00000 -0.00003 0.00000 0.00014 61 10F+2 0.00022 0.00000 -0.00005 0.00000 0.00001 62 10F-2 0.00000 -0.00030 0.00000 0.00000 0.00000 63 10F+3 0.00000 -0.00022 0.00000 0.00000 0.00000 64 10F-3 -0.00011 0.00000 0.00003 0.00000 0.00003 65 3 O 1S 0.00495 0.00000 -0.00128 0.00000 0.00066 66 2S -0.01226 0.00000 0.00358 0.00000 -0.00180 67 3S -0.00327 0.00000 0.00096 0.00000 -0.00053 68 4S -0.00973 0.00000 0.00228 0.00000 -0.00129 69 5PX 0.00000 -0.02120 0.00000 -0.00006 0.00000 70 5PY -0.00450 0.00000 0.00088 0.00000 -0.00636 71 5PZ -0.02027 0.00000 0.00296 0.00000 0.00774 72 6PX 0.00000 -0.02732 0.00000 -0.00008 0.00000 73 6PY -0.00574 0.00000 0.00114 0.00000 -0.00815 74 6PZ -0.02587 0.00000 0.00379 0.00000 0.00998 75 7PX 0.00000 -0.02241 0.00000 -0.00005 0.00000 76 7PY -0.00357 0.00000 0.00053 0.00000 -0.00599 77 7PZ -0.02127 0.00000 0.00293 0.00000 0.00771 78 8D 0 -0.00006 0.00000 0.00001 0.00000 0.00016 79 8D+1 0.00000 -0.00027 0.00000 0.00000 0.00000 80 8D-1 -0.00052 0.00000 0.00010 0.00000 0.00003 81 8D+2 0.00026 0.00000 -0.00006 0.00000 0.00013 82 8D-2 0.00000 -0.00044 0.00000 0.00000 0.00000 83 9D 0 -0.00081 0.00000 0.00010 0.00000 0.00065 84 9D+1 0.00000 -0.00123 0.00000 0.00000 0.00000 85 9D-1 -0.00179 0.00000 0.00030 0.00000 0.00030 86 9D+2 0.00062 0.00000 -0.00013 0.00000 0.00042 87 9D-2 0.00000 -0.00194 0.00000 -0.00001 0.00000 88 10F 0 0.00012 0.00000 -0.00003 0.00000 0.00000 89 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 90 10F-1 -0.00023 0.00000 0.00003 0.00000 0.00014 91 10F+2 0.00022 0.00000 -0.00005 0.00000 -0.00001 92 10F-2 0.00000 -0.00030 0.00000 0.00000 0.00000 93 10F+3 0.00000 0.00022 0.00000 0.00000 0.00000 94 10F-3 0.00011 0.00000 -0.00003 0.00000 0.00003 31 32 33 34 35 31 12F+2 0.00035 32 12F-2 0.00000 0.00090 33 12F+3 0.00000 0.00000 0.00044 34 12F-3 0.00000 0.00000 0.00000 0.00024 35 2 O 1S -0.00175 0.00000 0.00000 0.00062 1.00125 36 2S 0.00501 0.00000 0.00000 -0.00214 -0.12403 37 3S 0.00134 0.00000 0.00000 -0.00053 0.01021 38 4S 0.00286 0.00000 0.00000 -0.00060 -0.07345 39 5PX 0.00000 -0.00707 -0.00369 0.00000 0.00000 40 5PY -0.00153 0.00000 0.00000 -0.00048 -0.01121 41 5PZ 0.00161 0.00000 0.00000 -0.00316 0.00553 42 6PX 0.00000 -0.00911 -0.00488 0.00000 0.00000 43 6PY -0.00202 0.00000 0.00000 -0.00057 -0.00912 44 6PZ 0.00205 0.00000 0.00000 -0.00409 0.00430 45 7PX 0.00000 -0.00747 -0.00321 0.00000 0.00000 46 7PY -0.00095 0.00000 0.00000 -0.00087 -0.01299 47 7PZ 0.00151 0.00000 0.00000 -0.00279 0.00608 48 8D 0 -0.00002 0.00000 0.00000 -0.00004 0.00005 49 8D+1 0.00000 -0.00009 -0.00006 0.00000 0.00000 50 8D-1 -0.00009 0.00000 0.00000 0.00008 0.00020 51 8D+2 -0.00008 0.00000 0.00000 0.00002 0.00017 52 8D-2 0.00000 0.00015 0.00012 0.00000 0.00000 53 9D 0 -0.00004 0.00000 0.00000 -0.00017 0.00000 54 9D+1 0.00000 -0.00041 -0.00027 0.00000 0.00000 55 9D-1 -0.00025 0.00000 0.00000 0.00029 0.00083 56 9D+2 -0.00023 0.00000 0.00000 0.00003 0.00067 57 9D-2 0.00000 0.00065 0.00047 0.00000 0.00000 58 10F 0 -0.00004 0.00000 0.00000 0.00003 0.00016 59 10F+1 0.00000 0.00000 0.00001 0.00000 0.00000 60 10F-1 0.00000 0.00000 0.00000 0.00005 0.00008 61 10F+2 -0.00005 0.00000 0.00000 0.00004 0.00031 62 10F-2 0.00000 0.00010 0.00007 0.00000 0.00000 63 10F+3 0.00000 0.00007 0.00007 0.00000 0.00000 64 10F-3 0.00004 0.00000 0.00000 -0.00001 -0.00022 65 3 O 1S -0.00175 0.00000 0.00000 -0.00062 0.00026 66 2S 0.00501 0.00000 0.00000 0.00214 -0.00073 67 3S 0.00134 0.00000 0.00000 0.00053 -0.00035 68 4S 0.00286 0.00000 0.00000 0.00060 -0.00083 69 5PX 0.00000 0.00707 -0.00369 0.00000 0.00000 70 5PY 0.00153 0.00000 0.00000 -0.00048 0.00254 71 5PZ 0.00161 0.00000 0.00000 0.00316 -0.00406 72 6PX 0.00000 0.00911 -0.00488 0.00000 0.00000 73 6PY 0.00202 0.00000 0.00000 -0.00057 0.00361 74 6PZ 0.00205 0.00000 0.00000 0.00409 -0.00471 75 7PX 0.00000 0.00747 -0.00321 0.00000 0.00000 76 7PY 0.00095 0.00000 0.00000 -0.00087 0.00241 77 7PZ 0.00151 0.00000 0.00000 0.00279 -0.00442 78 8D 0 -0.00002 0.00000 0.00000 0.00004 -0.00008 79 8D+1 0.00000 0.00009 -0.00006 0.00000 0.00000 80 8D-1 0.00009 0.00000 0.00000 0.00008 0.00001 81 8D+2 -0.00008 0.00000 0.00000 -0.00002 -0.00008 82 8D-2 0.00000 0.00015 -0.00012 0.00000 0.00000 83 9D 0 -0.00004 0.00000 0.00000 0.00017 -0.00034 84 9D+1 0.00000 0.00041 -0.00027 0.00000 0.00000 85 9D-1 0.00025 0.00000 0.00000 0.00029 0.00027 86 9D+2 -0.00023 0.00000 0.00000 -0.00003 -0.00037 87 9D-2 0.00000 0.00065 -0.00047 0.00000 0.00000 88 10F 0 -0.00004 0.00000 0.00000 -0.00003 -0.00004 89 10F+1 0.00000 0.00000 0.00001 0.00000 0.00000 90 10F-1 0.00000 0.00000 0.00000 0.00005 -0.00001 91 10F+2 -0.00005 0.00000 0.00000 -0.00004 -0.00005 92 10F-2 0.00000 0.00010 -0.00007 0.00000 0.00000 93 10F+3 0.00000 -0.00007 0.00007 0.00000 0.00000 94 10F-3 -0.00004 0.00000 0.00000 -0.00001 0.00001 36 37 38 39 40 36 2S 0.28549 37 3S 0.07891 0.02399 38 4S 0.18860 0.05353 0.13789 39 5PX 0.00000 0.00000 0.00000 0.08648 40 5PY 0.02737 0.00975 0.04032 0.00000 0.09463 41 5PZ -0.01383 -0.00501 -0.01724 0.00000 0.00866 42 6PX 0.00000 0.00000 0.00000 0.11248 0.00000 43 6PY 0.03059 0.01141 0.04870 0.00000 0.12097 44 6PZ -0.01522 -0.00579 -0.02034 0.00000 0.01242 45 7PX 0.00000 0.00000 0.00000 0.08554 0.00000 46 7PY 0.03401 0.01102 0.03760 0.00000 0.07829 47 7PZ -0.01652 -0.00543 -0.01337 0.00000 0.01394 48 8D 0 0.00002 0.00003 0.00017 0.00000 0.00146 49 8D+1 0.00000 0.00000 0.00000 0.00125 0.00000 50 8D-1 -0.00057 -0.00008 0.00048 0.00000 0.00168 51 8D+2 -0.00059 -0.00009 0.00036 0.00000 0.00261 52 8D-2 0.00000 0.00000 0.00000 -0.00218 0.00000 53 9D 0 0.00035 0.00017 0.00104 0.00000 0.00568 54 9D+1 0.00000 0.00000 0.00000 0.00553 0.00000 55 9D-1 -0.00068 0.00007 0.00186 0.00000 0.00430 56 9D+2 -0.00064 0.00006 0.00170 0.00000 0.00820 57 9D-2 0.00000 0.00000 0.00000 -0.00904 0.00000 58 10F 0 -0.00024 -0.00003 0.00023 0.00000 0.00098 59 10F+1 0.00000 0.00000 0.00000 -0.00009 0.00000 60 10F-1 -0.00015 -0.00004 -0.00008 0.00000 -0.00087 61 10F+2 -0.00051 -0.00009 0.00018 0.00000 0.00121 62 10F-2 0.00000 0.00000 0.00000 -0.00141 0.00000 63 10F+3 0.00000 0.00000 0.00000 -0.00118 0.00000 64 10F-3 0.00038 0.00007 -0.00005 0.00000 -0.00106 65 3 O 1S -0.00073 -0.00035 -0.00083 0.00000 -0.00254 66 2S 0.00162 0.00089 0.00338 0.00000 0.00623 67 3S 0.00089 0.00036 0.00106 0.00000 0.00179 68 4S 0.00338 0.00106 0.00223 0.00000 -0.00204 69 5PX 0.00000 0.00000 0.00000 -0.02428 0.00000 70 5PY -0.00623 -0.00179 0.00204 0.00000 0.01971 71 5PZ 0.00811 0.00310 0.02013 0.00000 -0.00825 72 6PX 0.00000 0.00000 0.00000 -0.03024 0.00000 73 6PY -0.00872 -0.00249 0.00214 0.00000 0.02473 74 6PZ 0.00926 0.00366 0.02495 0.00000 -0.01075 75 7PX 0.00000 0.00000 0.00000 -0.03154 0.00000 76 7PY -0.00507 -0.00149 0.00172 0.00000 0.01757 77 7PZ 0.00875 0.00311 0.01987 0.00000 -0.01492 78 8D 0 0.00022 0.00008 0.00025 0.00000 0.00001 79 8D+1 0.00000 0.00000 0.00000 -0.00018 0.00000 80 8D-1 -0.00007 0.00000 0.00039 0.00000 0.00051 81 8D+2 0.00022 0.00007 -0.00002 0.00000 -0.00023 82 8D-2 0.00000 0.00000 0.00000 -0.00015 0.00000 83 9D 0 0.00070 0.00027 0.00111 0.00000 -0.00016 84 9D+1 0.00000 0.00000 0.00000 -0.00092 0.00000 85 9D-1 -0.00086 -0.00017 0.00087 0.00000 0.00044 86 9D+2 0.00093 0.00028 0.00021 0.00000 -0.00019 87 9D-2 0.00000 0.00000 0.00000 -0.00112 0.00000 88 10F 0 0.00017 0.00005 -0.00001 0.00000 0.00002 89 10F+1 0.00000 0.00000 0.00000 -0.00007 0.00000 90 10F-1 -0.00002 0.00002 0.00024 0.00000 0.00025 91 10F+2 0.00016 0.00004 -0.00008 0.00000 -0.00004 92 10F-2 0.00000 0.00000 0.00000 -0.00018 0.00000 93 10F+3 0.00000 0.00000 0.00000 -0.00004 0.00000 94 10F-3 -0.00002 0.00000 -0.00002 0.00000 0.00023 41 42 43 44 45 41 5PZ 0.11422 42 6PX 0.00000 0.14632 43 6PY 0.01210 0.00000 0.15473 44 6PZ 0.14636 0.00000 0.01717 0.18760 45 7PX 0.00000 0.11114 0.00000 0.00000 0.08533 46 7PY 0.01301 0.00000 0.09993 0.01791 0.00000 47 7PZ 0.10879 0.00000 0.01878 0.13935 0.00000 48 8D 0 0.00134 0.00000 0.00189 0.00173 0.00000 49 8D+1 0.00000 0.00163 0.00000 0.00000 0.00122 50 8D-1 -0.00245 0.00000 0.00215 -0.00313 0.00000 51 8D+2 -0.00020 0.00000 0.00335 -0.00024 0.00000 52 8D-2 0.00000 -0.00284 0.00000 0.00000 -0.00211 53 9D 0 0.00664 0.00000 0.00734 0.00859 0.00000 54 9D+1 0.00000 0.00720 0.00000 0.00000 0.00541 55 9D-1 -0.00884 0.00000 0.00547 -0.01129 0.00000 56 9D+2 0.00030 0.00000 0.01054 0.00048 0.00000 57 9D-2 0.00000 -0.01178 0.00000 0.00000 -0.00881 58 10F 0 -0.00052 0.00000 0.00126 -0.00066 0.00000 59 10F+1 0.00000 -0.00012 0.00000 0.00000 -0.00008 60 10F-1 -0.00186 0.00000 -0.00114 -0.00240 0.00000 61 10F+2 -0.00091 0.00000 0.00156 -0.00116 0.00000 62 10F-2 0.00000 -0.00184 0.00000 0.00000 -0.00137 63 10F+3 0.00000 -0.00154 0.00000 0.00000 -0.00113 64 10F-3 -0.00001 0.00000 -0.00137 -0.00002 0.00000 65 3 O 1S -0.00406 0.00000 -0.00361 -0.00471 0.00000 66 2S 0.00811 0.00000 0.00872 0.00926 0.00000 67 3S 0.00310 0.00000 0.00249 0.00366 0.00000 68 4S 0.02013 0.00000 -0.00214 0.02495 0.00000 69 5PX 0.00000 -0.03024 0.00000 0.00000 -0.03154 70 5PY 0.00825 0.00000 0.02473 0.01075 0.00000 71 5PZ 0.00656 0.00000 -0.00973 0.00818 0.00000 72 6PX 0.00000 -0.03759 0.00000 0.00000 -0.03974 73 6PY 0.00973 0.00000 0.03101 0.01267 0.00000 74 6PZ 0.00818 0.00000 -0.01267 0.01016 0.00000 75 7PX 0.00000 -0.03974 0.00000 0.00000 -0.03844 76 7PY 0.01245 0.00000 0.02200 0.01616 0.00000 77 7PZ 0.01078 0.00000 -0.01839 0.01346 0.00000 78 8D 0 -0.00013 0.00000 0.00003 -0.00016 0.00000 79 8D+1 0.00000 -0.00021 0.00000 0.00000 -0.00029 80 8D-1 0.00022 0.00000 0.00067 0.00028 0.00000 81 8D+2 -0.00007 0.00000 -0.00028 -0.00009 0.00000 82 8D-2 0.00000 -0.00015 0.00000 0.00000 -0.00035 83 9D 0 0.00072 0.00000 -0.00011 0.00092 0.00000 84 9D+1 0.00000 -0.00111 0.00000 0.00000 -0.00141 85 9D-1 0.00046 0.00000 0.00063 0.00056 0.00000 86 9D+2 0.00010 0.00000 -0.00020 0.00015 0.00000 87 9D-2 0.00000 -0.00131 0.00000 0.00000 -0.00193 88 10F 0 0.00024 0.00000 0.00003 0.00031 0.00000 89 10F+1 0.00000 -0.00010 0.00000 0.00000 -0.00006 90 10F-1 0.00017 0.00000 0.00034 0.00022 0.00000 91 10F+2 0.00018 0.00000 -0.00005 0.00023 0.00000 92 10F-2 0.00000 -0.00021 0.00000 0.00000 -0.00030 93 10F+3 0.00000 -0.00008 0.00000 0.00000 0.00007 94 10F-3 0.00017 0.00000 0.00030 0.00022 0.00000 46 47 48 49 50 46 7PY 0.06651 47 7PZ 0.01564 0.10657 48 8D 0 0.00128 0.00129 0.00004 49 8D+1 0.00000 0.00000 0.00000 0.00002 50 8D-1 0.00114 -0.00206 0.00000 0.00000 0.00010 51 8D+2 0.00204 0.00000 0.00004 0.00000 0.00006 52 8D-2 0.00000 0.00000 0.00000 -0.00003 0.00000 53 9D 0 0.00496 0.00654 0.00016 0.00000 -0.00004 54 9D+1 0.00000 0.00000 0.00000 0.00008 0.00000 55 9D-1 0.00280 -0.00784 -0.00003 0.00000 0.00032 56 9D+2 0.00656 0.00076 0.00013 0.00000 0.00017 57 9D-2 0.00000 0.00000 0.00000 -0.00013 0.00000 58 10F 0 0.00072 -0.00039 0.00001 0.00000 0.00004 59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-1 -0.00083 -0.00174 -0.00004 0.00000 0.00003 61 10F+2 0.00086 -0.00073 0.00001 0.00000 0.00005 62 10F-2 0.00000 0.00000 0.00000 -0.00002 0.00000 63 10F+3 0.00000 0.00000 0.00000 -0.00002 0.00000 64 10F-3 -0.00082 -0.00006 -0.00002 0.00000 -0.00002 65 3 O 1S -0.00241 -0.00442 -0.00008 0.00000 -0.00001 66 2S 0.00507 0.00875 0.00022 0.00000 0.00007 67 3S 0.00149 0.00311 0.00008 0.00000 0.00000 68 4S -0.00172 0.01987 0.00025 0.00000 -0.00039 69 5PX 0.00000 0.00000 0.00000 -0.00018 0.00000 70 5PY 0.01757 0.01492 -0.00001 0.00000 0.00051 71 5PZ -0.01245 0.01078 -0.00013 0.00000 -0.00022 72 6PX 0.00000 0.00000 0.00000 -0.00021 0.00000 73 6PY 0.02200 0.01839 -0.00003 0.00000 0.00067 74 6PZ -0.01616 0.01346 -0.00016 0.00000 -0.00028 75 7PX 0.00000 0.00000 0.00000 -0.00029 0.00000 76 7PY 0.01578 0.01819 0.00006 0.00000 0.00034 77 7PZ -0.01819 0.01546 -0.00020 0.00000 -0.00039 78 8D 0 -0.00006 -0.00020 0.00000 0.00000 0.00000 79 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 80 8D-1 0.00034 0.00039 0.00000 0.00000 0.00001 81 8D+2 -0.00020 -0.00027 0.00001 0.00000 -0.00001 82 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 83 9D 0 -0.00046 0.00055 0.00003 0.00000 -0.00003 84 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 85 9D-1 -0.00004 0.00107 -0.00001 0.00000 0.00002 86 9D+2 -0.00019 -0.00054 0.00003 0.00000 -0.00004 87 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 88 10F 0 0.00005 0.00014 0.00001 0.00000 -0.00001 89 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 90 10F-1 0.00011 0.00017 0.00001 0.00000 0.00000 91 10F+2 0.00001 0.00006 0.00001 0.00000 -0.00001 92 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 93 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 94 10F-3 0.00018 0.00009 0.00001 0.00000 0.00000 51 52 53 54 55 51 8D+2 0.00008 52 8D-2 0.00000 0.00006 53 9D 0 0.00014 0.00000 0.00070 54 9D+1 0.00000 -0.00014 0.00000 0.00036 55 9D-1 0.00017 0.00000 -0.00024 0.00000 0.00101 56 9D+2 0.00025 0.00000 0.00050 0.00000 0.00045 57 9D-2 0.00000 0.00024 0.00000 -0.00059 0.00000 58 10F 0 0.00003 0.00000 0.00003 0.00000 0.00011 59 10F+1 0.00000 0.00000 0.00000 -0.00001 0.00000 60 10F-1 -0.00002 0.00000 -0.00016 0.00000 0.00011 61 10F+2 0.00004 0.00000 0.00002 0.00000 0.00016 62 10F-2 0.00000 0.00004 0.00000 -0.00009 0.00000 63 10F+3 0.00000 0.00003 0.00000 -0.00008 0.00000 64 10F-3 -0.00004 0.00000 -0.00007 0.00000 -0.00006 65 3 O 1S -0.00008 0.00000 -0.00034 0.00000 -0.00027 66 2S 0.00022 0.00000 0.00070 0.00000 0.00086 67 3S 0.00007 0.00000 0.00027 0.00000 0.00017 68 4S -0.00002 0.00000 0.00111 0.00000 -0.00087 69 5PX 0.00000 0.00015 0.00000 -0.00092 0.00000 70 5PY 0.00023 0.00000 0.00016 0.00000 0.00044 71 5PZ -0.00007 0.00000 0.00072 0.00000 -0.00046 72 6PX 0.00000 0.00015 0.00000 -0.00111 0.00000 73 6PY 0.00028 0.00000 0.00011 0.00000 0.00063 74 6PZ -0.00009 0.00000 0.00092 0.00000 -0.00056 75 7PX 0.00000 0.00035 0.00000 -0.00141 0.00000 76 7PY 0.00020 0.00000 0.00046 0.00000 -0.00004 77 7PZ -0.00027 0.00000 0.00055 0.00000 -0.00107 78 8D 0 0.00001 0.00000 0.00003 0.00000 0.00001 79 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 80 8D-1 0.00001 0.00000 0.00003 0.00000 0.00002 81 8D+2 0.00000 0.00000 0.00002 0.00000 -0.00001 82 8D-2 0.00000 -0.00001 0.00000 0.00001 0.00000 83 9D 0 0.00002 0.00000 0.00016 0.00000 -0.00005 84 9D+1 0.00000 -0.00001 0.00000 -0.00002 0.00000 85 9D-1 0.00001 0.00000 0.00005 0.00000 0.00005 86 9D+2 0.00002 0.00000 0.00012 0.00000 -0.00004 87 9D-2 0.00000 -0.00002 0.00000 0.00000 0.00000 88 10F 0 0.00000 0.00000 0.00003 0.00000 -0.00002 89 10F+1 0.00000 0.00000 0.00000 -0.00001 0.00000 90 10F-1 0.00001 0.00000 0.00005 0.00000 0.00001 91 10F+2 0.00000 0.00000 0.00002 0.00000 -0.00003 92 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 93 10F+3 0.00000 0.00001 0.00000 -0.00001 0.00000 94 10F-3 0.00001 0.00000 0.00004 0.00000 0.00000 56 57 58 59 60 56 9D+2 0.00078 57 9D-2 0.00000 0.00097 58 10F 0 0.00010 0.00000 0.00002 59 10F+1 0.00000 0.00001 0.00000 0.00000 60 10F-1 -0.00008 0.00000 0.00000 0.00000 0.00004 61 10F+2 0.00013 0.00000 0.00002 0.00000 0.00001 62 10F-2 0.00000 0.00015 0.00000 0.00000 0.00000 63 10F+3 0.00000 0.00013 0.00000 0.00000 0.00000 64 10F-3 -0.00011 0.00000 -0.00001 0.00000 0.00001 65 3 O 1S -0.00037 0.00000 -0.00004 0.00000 0.00001 66 2S 0.00093 0.00000 0.00017 0.00000 0.00002 67 3S 0.00028 0.00000 0.00005 0.00000 -0.00002 68 4S 0.00021 0.00000 -0.00001 0.00000 -0.00024 69 5PX 0.00000 0.00112 0.00000 -0.00007 0.00000 70 5PY 0.00019 0.00000 -0.00002 0.00000 0.00025 71 5PZ 0.00010 0.00000 0.00024 0.00000 -0.00017 72 6PX 0.00000 0.00131 0.00000 -0.00010 0.00000 73 6PY 0.00020 0.00000 -0.00003 0.00000 0.00034 74 6PZ 0.00015 0.00000 0.00031 0.00000 -0.00022 75 7PX 0.00000 0.00193 0.00000 -0.00006 0.00000 76 7PY 0.00019 0.00000 -0.00005 0.00000 0.00011 77 7PZ -0.00054 0.00000 0.00014 0.00000 -0.00017 78 8D 0 0.00003 0.00000 0.00001 0.00000 -0.00001 79 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 80 8D-1 0.00004 0.00000 0.00001 0.00000 0.00000 81 8D+2 0.00002 0.00000 0.00000 0.00000 -0.00001 82 8D-2 0.00000 -0.00002 0.00000 0.00000 0.00000 83 9D 0 0.00012 0.00000 0.00003 0.00000 -0.00005 84 9D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 85 9D-1 0.00004 0.00000 0.00002 0.00000 0.00001 86 9D+2 0.00012 0.00000 0.00001 0.00000 -0.00005 87 9D-2 0.00000 -0.00004 0.00000 -0.00001 0.00000 88 10F 0 0.00001 0.00000 0.00000 0.00000 -0.00001 89 10F+1 0.00000 0.00001 0.00000 0.00000 0.00000 90 10F-1 0.00005 0.00000 0.00001 0.00000 -0.00001 91 10F+2 0.00001 0.00000 0.00000 0.00000 -0.00001 92 10F-2 0.00000 -0.00001 0.00000 0.00000 0.00000 93 10F+3 0.00000 0.00003 0.00000 0.00000 0.00000 94 10F-3 0.00004 0.00000 0.00000 0.00000 -0.00001 61 62 63 64 65 61 10F+2 0.00003 62 10F-2 0.00000 0.00002 63 10F+3 0.00000 0.00002 0.00002 64 10F-3 -0.00002 0.00000 0.00000 0.00002 65 3 O 1S -0.00005 0.00000 0.00000 -0.00001 1.00125 66 2S 0.00016 0.00000 0.00000 0.00002 -0.12403 67 3S 0.00004 0.00000 0.00000 0.00000 0.01021 68 4S -0.00008 0.00000 0.00000 0.00002 -0.07345 69 5PX 0.00000 0.00018 -0.00004 0.00000 0.00000 70 5PY 0.00004 0.00000 0.00000 0.00023 0.01121 71 5PZ 0.00018 0.00000 0.00000 -0.00017 0.00553 72 6PX 0.00000 0.00021 -0.00008 0.00000 0.00000 73 6PY 0.00005 0.00000 0.00000 0.00030 0.00912 74 6PZ 0.00023 0.00000 0.00000 -0.00022 0.00430 75 7PX 0.00000 0.00030 0.00007 0.00000 0.00000 76 7PY -0.00001 0.00000 0.00000 0.00018 0.01299 77 7PZ 0.00006 0.00000 0.00000 -0.00009 0.00608 78 8D 0 0.00001 0.00000 0.00000 -0.00001 0.00005 79 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 80 8D-1 0.00001 0.00000 0.00000 0.00000 -0.00020 81 8D+2 0.00000 0.00000 0.00000 -0.00001 0.00017 82 8D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 83 9D 0 0.00002 0.00000 0.00000 -0.00004 0.00000 84 9D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 85 9D-1 0.00003 0.00000 0.00000 0.00000 -0.00083 86 9D+2 0.00001 0.00000 0.00000 -0.00004 0.00067 87 9D-2 0.00000 -0.00001 -0.00003 0.00000 0.00000 88 10F 0 0.00000 0.00000 0.00000 0.00000 0.00016 89 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 90 10F-1 0.00001 0.00000 0.00000 -0.00001 -0.00008 91 10F+2 0.00000 0.00000 0.00000 0.00000 0.00031 92 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 93 10F+3 0.00000 0.00000 0.00001 0.00000 0.00000 94 10F-3 0.00000 0.00000 0.00000 -0.00001 0.00022 66 67 68 69 70 66 2S 0.28549 67 3S 0.07891 0.02399 68 4S 0.18860 0.05353 0.13789 69 5PX 0.00000 0.00000 0.00000 0.08648 70 5PY -0.02737 -0.00975 -0.04032 0.00000 0.09463 71 5PZ -0.01383 -0.00501 -0.01724 0.00000 -0.00866 72 6PX 0.00000 0.00000 0.00000 0.11248 0.00000 73 6PY -0.03059 -0.01141 -0.04870 0.00000 0.12097 74 6PZ -0.01522 -0.00579 -0.02034 0.00000 -0.01242 75 7PX 0.00000 0.00000 0.00000 0.08554 0.00000 76 7PY -0.03401 -0.01102 -0.03760 0.00000 0.07829 77 7PZ -0.01652 -0.00543 -0.01337 0.00000 -0.01394 78 8D 0 0.00002 0.00003 0.00017 0.00000 -0.00146 79 8D+1 0.00000 0.00000 0.00000 0.00125 0.00000 80 8D-1 0.00057 0.00008 -0.00048 0.00000 0.00168 81 8D+2 -0.00059 -0.00009 0.00036 0.00000 -0.00261 82 8D-2 0.00000 0.00000 0.00000 0.00218 0.00000 83 9D 0 0.00035 0.00017 0.00104 0.00000 -0.00568 84 9D+1 0.00000 0.00000 0.00000 0.00553 0.00000 85 9D-1 0.00068 -0.00007 -0.00186 0.00000 0.00430 86 9D+2 -0.00064 0.00006 0.00170 0.00000 -0.00820 87 9D-2 0.00000 0.00000 0.00000 0.00904 0.00000 88 10F 0 -0.00024 -0.00003 0.00023 0.00000 -0.00098 89 10F+1 0.00000 0.00000 0.00000 -0.00009 0.00000 90 10F-1 0.00015 0.00004 0.00008 0.00000 -0.00087 91 10F+2 -0.00051 -0.00009 0.00018 0.00000 -0.00121 92 10F-2 0.00000 0.00000 0.00000 0.00141 0.00000 93 10F+3 0.00000 0.00000 0.00000 -0.00118 0.00000 94 10F-3 -0.00038 -0.00007 0.00005 0.00000 -0.00106 71 72 73 74 75 71 5PZ 0.11422 72 6PX 0.00000 0.14632 73 6PY -0.01210 0.00000 0.15473 74 6PZ 0.14636 0.00000 -0.01717 0.18760 75 7PX 0.00000 0.11114 0.00000 0.00000 0.08533 76 7PY -0.01301 0.00000 0.09993 -0.01791 0.00000 77 7PZ 0.10879 0.00000 -0.01878 0.13935 0.00000 78 8D 0 0.00134 0.00000 -0.00189 0.00173 0.00000 79 8D+1 0.00000 0.00163 0.00000 0.00000 0.00122 80 8D-1 0.00245 0.00000 0.00215 0.00313 0.00000 81 8D+2 -0.00020 0.00000 -0.00335 -0.00024 0.00000 82 8D-2 0.00000 0.00284 0.00000 0.00000 0.00211 83 9D 0 0.00664 0.00000 -0.00734 0.00859 0.00000 84 9D+1 0.00000 0.00720 0.00000 0.00000 0.00541 85 9D-1 0.00884 0.00000 0.00547 0.01129 0.00000 86 9D+2 0.00030 0.00000 -0.01054 0.00048 0.00000 87 9D-2 0.00000 0.01178 0.00000 0.00000 0.00881 88 10F 0 -0.00052 0.00000 -0.00126 -0.00066 0.00000 89 10F+1 0.00000 -0.00012 0.00000 0.00000 -0.00008 90 10F-1 0.00186 0.00000 -0.00114 0.00240 0.00000 91 10F+2 -0.00091 0.00000 -0.00156 -0.00116 0.00000 92 10F-2 0.00000 0.00184 0.00000 0.00000 0.00137 93 10F+3 0.00000 -0.00154 0.00000 0.00000 -0.00113 94 10F-3 0.00001 0.00000 -0.00137 0.00002 0.00000 76 77 78 79 80 76 7PY 0.06651 77 7PZ -0.01564 0.10657 78 8D 0 -0.00128 0.00129 0.00004 79 8D+1 0.00000 0.00000 0.00000 0.00002 80 8D-1 0.00114 0.00206 0.00000 0.00000 0.00010 81 8D+2 -0.00204 0.00000 0.00004 0.00000 -0.00006 82 8D-2 0.00000 0.00000 0.00000 0.00003 0.00000 83 9D 0 -0.00496 0.00654 0.00016 0.00000 0.00004 84 9D+1 0.00000 0.00000 0.00000 0.00008 0.00000 85 9D-1 0.00280 0.00784 0.00003 0.00000 0.00032 86 9D+2 -0.00656 0.00076 0.00013 0.00000 -0.00017 87 9D-2 0.00000 0.00000 0.00000 0.00013 0.00000 88 10F 0 -0.00072 -0.00039 0.00001 0.00000 -0.00004 89 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 90 10F-1 -0.00083 0.00174 0.00004 0.00000 0.00003 91 10F+2 -0.00086 -0.00073 0.00001 0.00000 -0.00005 92 10F-2 0.00000 0.00000 0.00000 0.00002 0.00000 93 10F+3 0.00000 0.00000 0.00000 -0.00002 0.00000 94 10F-3 -0.00082 0.00006 0.00002 0.00000 -0.00002 81 82 83 84 85 81 8D+2 0.00008 82 8D-2 0.00000 0.00006 83 9D 0 0.00014 0.00000 0.00070 84 9D+1 0.00000 0.00014 0.00000 0.00036 85 9D-1 -0.00017 0.00000 0.00024 0.00000 0.00101 86 9D+2 0.00025 0.00000 0.00050 0.00000 -0.00045 87 9D-2 0.00000 0.00024 0.00000 0.00059 0.00000 88 10F 0 0.00003 0.00000 0.00003 0.00000 -0.00011 89 10F+1 0.00000 0.00000 0.00000 -0.00001 0.00000 90 10F-1 0.00002 0.00000 0.00016 0.00000 0.00011 91 10F+2 0.00004 0.00000 0.00002 0.00000 -0.00016 92 10F-2 0.00000 0.00004 0.00000 0.00009 0.00000 93 10F+3 0.00000 -0.00003 0.00000 -0.00008 0.00000 94 10F-3 0.00004 0.00000 0.00007 0.00000 -0.00006 86 87 88 89 90 86 9D+2 0.00078 87 9D-2 0.00000 0.00097 88 10F 0 0.00010 0.00000 0.00002 89 10F+1 0.00000 -0.00001 0.00000 0.00000 90 10F-1 0.00008 0.00000 0.00000 0.00000 0.00004 91 10F+2 0.00013 0.00000 0.00002 0.00000 -0.00001 92 10F-2 0.00000 0.00015 0.00000 0.00000 0.00000 93 10F+3 0.00000 -0.00013 0.00000 0.00000 0.00000 94 10F-3 0.00011 0.00000 0.00001 0.00000 0.00001 91 92 93 94 91 10F+2 0.00003 92 10F-2 0.00000 0.00002 93 10F+3 0.00000 -0.00002 0.00002 94 10F-3 0.00002 0.00000 0.00000 0.00002 Full Mulliken population analysis: 1 2 3 4 5 1 1 S 1S 2.16261 2 2S -0.15733 2.12401 3 3S -0.00388 -0.05405 0.72530 4 4S -0.00329 0.05788 0.07858 0.02699 5 5S 0.00178 -0.04930 0.32444 0.03396 0.52945 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 35 2 O 1S 0.00000 0.00000 0.00020 0.00000 0.00030 36 2S 0.00000 -0.00002 -0.00559 -0.00077 -0.00617 37 3S 0.00000 0.00000 -0.00119 -0.00007 -0.00095 38 4S -0.00012 0.00320 -0.03808 -0.00416 -0.03119 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PY 0.00000 -0.00002 0.00498 0.00026 -0.00202 41 5PZ 0.00000 0.00000 0.00087 0.00004 -0.00295 42 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 6PY 0.00004 -0.00163 0.02542 0.00258 -0.01077 44 6PZ 0.00001 -0.00018 0.00458 0.00041 -0.01531 45 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 7PY 0.00013 -0.00314 0.02296 0.00338 -0.02465 47 7PZ -0.00004 0.00152 -0.00533 -0.00057 -0.04044 48 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 49 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 50 8D-1 0.00000 0.00000 0.00016 0.00001 -0.00002 51 8D+2 0.00000 0.00000 0.00010 0.00001 -0.00002 52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 53 9D 0 0.00000 -0.00002 0.00010 0.00002 0.00003 54 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 9D-1 0.00001 -0.00036 0.00196 0.00033 -0.00062 56 9D+2 0.00001 -0.00025 0.00132 0.00024 -0.00036 57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 58 10F 0 0.00000 -0.00001 0.00004 0.00001 0.00000 59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 61 10F+2 0.00000 -0.00001 0.00009 0.00002 -0.00001 62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 64 10F-3 0.00000 -0.00001 0.00004 0.00001 0.00000 65 3 O 1S 0.00000 0.00000 0.00020 0.00000 0.00030 66 2S 0.00000 -0.00002 -0.00559 -0.00077 -0.00617 67 3S 0.00000 0.00000 -0.00119 -0.00007 -0.00095 68 4S -0.00012 0.00320 -0.03808 -0.00416 -0.03119 69 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 5PY 0.00000 -0.00002 0.00498 0.00026 -0.00202 71 5PZ 0.00000 0.00000 0.00087 0.00004 -0.00295 72 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 73 6PY 0.00004 -0.00163 0.02542 0.00258 -0.01077 74 6PZ 0.00001 -0.00018 0.00458 0.00041 -0.01531 75 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 7PY 0.00013 -0.00314 0.02296 0.00338 -0.02465 77 7PZ -0.00004 0.00152 -0.00533 -0.00057 -0.04044 78 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 79 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 80 8D-1 0.00000 0.00000 0.00016 0.00001 -0.00002 81 8D+2 0.00000 0.00000 0.00010 0.00001 -0.00002 82 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 83 9D 0 0.00000 -0.00002 0.00010 0.00002 0.00003 84 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 85 9D-1 0.00001 -0.00036 0.00196 0.00033 -0.00062 86 9D+2 0.00001 -0.00025 0.00132 0.00024 -0.00036 87 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 88 10F 0 0.00000 -0.00001 0.00004 0.00001 0.00000 89 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 90 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 91 10F+2 0.00000 -0.00001 0.00009 0.00002 -0.00001 92 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 93 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 94 10F-3 0.00000 -0.00001 0.00004 0.00001 0.00000 6 7 8 9 10 6 6PX 1.93888 7 6PY 0.00000 1.96293 8 6PZ 0.00000 0.00000 1.98579 9 7PX -0.01890 0.00000 0.00000 0.24191 10 7PY 0.00000 -0.02045 0.00000 0.00000 0.19458 11 7PZ 0.00000 0.00000 -0.02995 0.00000 0.00000 12 8PX 0.03395 0.00000 0.00000 0.07223 0.00000 13 8PY 0.00000 0.02330 0.00000 0.00000 0.08012 14 8PZ 0.00000 0.00000 0.01161 0.00000 0.00000 15 9PX -0.00215 0.00000 0.00000 0.06257 0.00000 16 9PY 0.00000 -0.00013 0.00000 0.00000 0.00254 17 9PZ 0.00000 0.00000 -0.00289 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 35 2 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00066 36 2S 0.00000 -0.00043 -0.00023 0.00000 0.01245 37 3S 0.00000 0.00000 0.00000 0.00000 0.00114 38 4S 0.00000 0.00036 -0.00037 0.00000 -0.01134 39 5PX 0.00000 0.00000 0.00000 0.00458 0.00000 40 5PY 0.00000 -0.00003 -0.00002 0.00000 0.00754 41 5PZ 0.00000 -0.00002 0.00000 0.00000 0.00592 42 6PX -0.00038 0.00000 0.00000 0.02572 0.00000 43 6PY 0.00000 -0.00195 -0.00144 0.00000 0.02791 44 6PZ 0.00000 -0.00122 -0.00013 0.00000 0.02506 45 7PX -0.00134 0.00000 0.00000 0.03896 0.00000 46 7PY 0.00000 -0.00118 -0.00174 0.00000 0.00987 47 7PZ 0.00000 -0.00127 0.00019 0.00000 0.01915 48 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 49 8D+1 0.00000 0.00000 0.00000 0.00005 0.00000 50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00022 51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00007 52 8D-2 0.00000 0.00000 0.00000 0.00015 0.00000 53 9D 0 0.00000 0.00000 -0.00007 0.00000 -0.00001 54 9D+1 -0.00005 0.00000 0.00000 0.00118 0.00000 55 9D-1 0.00000 -0.00050 -0.00008 0.00000 0.00245 56 9D+2 0.00000 -0.00022 -0.00023 0.00000 0.00036 57 9D-2 -0.00014 0.00000 0.00000 0.00344 0.00000 58 10F 0 0.00000 -0.00001 0.00000 0.00000 0.00001 59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00004 61 10F+2 0.00000 -0.00002 -0.00001 0.00000 0.00005 62 10F-2 0.00000 0.00000 0.00000 0.00011 0.00000 63 10F+3 0.00000 0.00000 0.00000 0.00012 0.00000 64 10F-3 0.00000 -0.00001 -0.00001 0.00000 0.00000 65 3 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00066 66 2S 0.00000 -0.00043 -0.00023 0.00000 0.01245 67 3S 0.00000 0.00000 0.00000 0.00000 0.00114 68 4S 0.00000 0.00036 -0.00037 0.00000 -0.01134 69 5PX 0.00000 0.00000 0.00000 0.00458 0.00000 70 5PY 0.00000 -0.00003 -0.00002 0.00000 0.00754 71 5PZ 0.00000 -0.00002 0.00000 0.00000 0.00592 72 6PX -0.00038 0.00000 0.00000 0.02572 0.00000 73 6PY 0.00000 -0.00195 -0.00144 0.00000 0.02791 74 6PZ 0.00000 -0.00122 -0.00013 0.00000 0.02506 75 7PX -0.00134 0.00000 0.00000 0.03896 0.00000 76 7PY 0.00000 -0.00118 -0.00174 0.00000 0.00987 77 7PZ 0.00000 -0.00127 0.00019 0.00000 0.01915 78 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 79 8D+1 0.00000 0.00000 0.00000 0.00005 0.00000 80 8D-1 0.00000 0.00000 0.00000 0.00000 0.00022 81 8D+2 0.00000 0.00000 0.00000 0.00000 0.00007 82 8D-2 0.00000 0.00000 0.00000 0.00015 0.00000 83 9D 0 0.00000 0.00000 -0.00007 0.00000 -0.00001 84 9D+1 -0.00005 0.00000 0.00000 0.00118 0.00000 85 9D-1 0.00000 -0.00050 -0.00008 0.00000 0.00245 86 9D+2 0.00000 -0.00022 -0.00023 0.00000 0.00036 87 9D-2 -0.00014 0.00000 0.00000 0.00344 0.00000 88 10F 0 0.00000 -0.00001 0.00000 0.00000 0.00001 89 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 90 10F-1 0.00000 0.00000 0.00000 0.00000 0.00004 91 10F+2 0.00000 -0.00002 -0.00001 0.00000 0.00005 92 10F-2 0.00000 0.00000 0.00000 0.00011 0.00000 93 10F+3 0.00000 0.00000 0.00000 0.00012 0.00000 94 10F-3 0.00000 -0.00001 -0.00001 0.00000 0.00000 11 12 13 14 15 11 7PZ 0.36966 12 8PX 0.00000 0.04851 13 8PY 0.00000 0.00000 0.07014 14 8PZ 0.12962 0.00000 0.00000 0.09314 15 9PX 0.00000 0.01154 0.00000 0.00000 0.03224 16 9PY 0.00000 0.00000 0.00053 0.00000 0.00000 17 9PZ 0.07619 0.00000 0.00000 0.01598 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 35 2 O 1S -0.00064 0.00000 -0.00004 -0.00003 0.00000 36 2S 0.01066 0.00000 0.00281 0.00168 0.00000 37 3S 0.00145 0.00000 0.00015 0.00012 0.00000 38 4S 0.01160 0.00000 -0.00244 0.00205 0.00000 39 5PX 0.00000 0.00030 0.00000 0.00000 0.00201 40 5PY 0.00745 0.00000 0.00193 0.00136 0.00000 41 5PZ 0.00011 0.00000 0.00113 0.00017 0.00000 42 6PX 0.00000 0.00357 0.00000 0.00000 0.01110 43 6PY 0.03218 0.00000 0.01253 0.00998 0.00000 44 6PZ -0.00108 0.00000 0.00815 0.00068 0.00000 45 7PX 0.00000 0.00691 0.00000 0.00000 0.01978 46 7PY 0.02916 0.00000 0.00532 0.00863 0.00000 47 7PZ -0.01147 0.00000 0.00594 -0.00176 0.00000 48 8D 0 0.00008 0.00000 0.00000 0.00002 0.00000 49 8D+1 0.00000 0.00001 0.00000 0.00000 0.00001 50 8D-1 0.00000 0.00000 0.00013 0.00002 0.00000 51 8D+2 0.00013 0.00000 0.00006 0.00005 0.00000 52 8D-2 0.00000 0.00002 0.00000 0.00000 0.00002 53 9D 0 0.00121 0.00000 -0.00001 0.00040 0.00000 54 9D+1 0.00000 0.00030 0.00000 0.00000 0.00022 55 9D-1 -0.00028 0.00000 0.00190 0.00021 0.00000 56 9D+2 0.00200 0.00000 0.00072 0.00109 0.00000 57 9D-2 0.00000 0.00087 0.00000 0.00000 0.00065 58 10F 0 0.00002 0.00000 0.00005 0.00003 0.00000 59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-1 0.00009 0.00000 0.00003 0.00003 0.00000 61 10F+2 0.00000 0.00000 0.00013 0.00004 0.00000 62 10F-2 0.00000 0.00004 0.00000 0.00000 0.00001 63 10F+3 0.00000 0.00005 0.00000 0.00000 0.00001 64 10F-3 0.00006 0.00000 0.00003 0.00006 0.00000 65 3 O 1S -0.00064 0.00000 -0.00004 -0.00003 0.00000 66 2S 0.01066 0.00000 0.00281 0.00168 0.00000 67 3S 0.00145 0.00000 0.00015 0.00012 0.00000 68 4S 0.01160 0.00000 -0.00244 0.00205 0.00000 69 5PX 0.00000 0.00030 0.00000 0.00000 0.00201 70 5PY 0.00745 0.00000 0.00193 0.00136 0.00000 71 5PZ 0.00011 0.00000 0.00113 0.00017 0.00000 72 6PX 0.00000 0.00357 0.00000 0.00000 0.01110 73 6PY 0.03218 0.00000 0.01253 0.00998 0.00000 74 6PZ -0.00108 0.00000 0.00815 0.00068 0.00000 75 7PX 0.00000 0.00691 0.00000 0.00000 0.01978 76 7PY 0.02916 0.00000 0.00532 0.00863 0.00000 77 7PZ -0.01147 0.00000 0.00594 -0.00176 0.00000 78 8D 0 0.00008 0.00000 0.00000 0.00002 0.00000 79 8D+1 0.00000 0.00001 0.00000 0.00000 0.00001 80 8D-1 0.00000 0.00000 0.00013 0.00002 0.00000 81 8D+2 0.00013 0.00000 0.00006 0.00005 0.00000 82 8D-2 0.00000 0.00002 0.00000 0.00000 0.00002 83 9D 0 0.00121 0.00000 -0.00001 0.00040 0.00000 84 9D+1 0.00000 0.00030 0.00000 0.00000 0.00022 85 9D-1 -0.00028 0.00000 0.00190 0.00021 0.00000 86 9D+2 0.00200 0.00000 0.00072 0.00109 0.00000 87 9D-2 0.00000 0.00087 0.00000 0.00000 0.00065 88 10F 0 0.00002 0.00000 0.00005 0.00003 0.00000 89 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 90 10F-1 0.00009 0.00000 0.00003 0.00003 0.00000 91 10F+2 0.00000 0.00000 0.00013 0.00004 0.00000 92 10F-2 0.00000 0.00004 0.00000 0.00000 0.00001 93 10F+3 0.00000 0.00005 0.00000 0.00000 0.00001 94 10F-3 0.00006 0.00000 0.00003 0.00006 0.00000 16 17 18 19 20 16 9PY 0.00615 17 9PZ 0.00000 0.03411 18 10D 0 0.00000 0.00000 0.01015 19 10D+1 0.00000 0.00000 0.00000 0.00267 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.01236 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00607 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00164 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00937 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 35 2 O 1S -0.00024 -0.00024 -0.00005 0.00000 -0.00057 36 2S 0.00362 0.00325 0.00059 0.00000 0.00755 37 3S 0.00054 0.00049 0.00012 0.00000 0.00140 38 4S 0.00323 0.00598 0.00055 0.00000 0.00254 39 5PX 0.00000 0.00000 0.00000 0.00071 0.00000 40 5PY -0.00014 0.00067 0.00018 0.00000 0.00286 41 5PZ 0.00060 -0.00030 0.00249 0.00000 0.00014 42 6PX 0.00000 0.00000 0.00000 0.00311 0.00000 43 6PY -0.00023 0.00334 0.00091 0.00000 0.00847 44 6PZ 0.00297 -0.00165 0.01024 0.00000 0.00197 45 7PX 0.00000 0.00000 0.00000 0.00288 0.00000 46 7PY 0.00181 0.00519 0.00087 0.00000 0.00216 47 7PZ 0.00468 -0.00767 0.01099 0.00000 0.00517 48 8D 0 0.00000 0.00001 0.00001 0.00000 0.00002 49 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 50 8D-1 0.00000 0.00000 0.00002 0.00000 0.00000 51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00001 52 8D-2 0.00000 0.00000 0.00000 0.00002 0.00000 53 9D 0 0.00010 0.00011 0.00026 0.00000 0.00038 54 9D+1 0.00000 0.00000 0.00000 -0.00005 0.00000 55 9D-1 0.00000 -0.00009 0.00035 0.00000 -0.00002 56 9D+2 0.00006 0.00010 0.00010 0.00000 0.00003 57 9D-2 0.00000 0.00000 0.00000 0.00036 0.00000 58 10F 0 0.00000 0.00000 0.00000 0.00000 0.00001 59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-1 0.00000 0.00000 0.00002 0.00000 0.00001 61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 63 10F+3 0.00000 0.00000 0.00000 0.00001 0.00000 64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 65 3 O 1S -0.00024 -0.00024 -0.00005 0.00000 -0.00057 66 2S 0.00362 0.00325 0.00059 0.00000 0.00755 67 3S 0.00054 0.00049 0.00012 0.00000 0.00140 68 4S 0.00323 0.00598 0.00055 0.00000 0.00254 69 5PX 0.00000 0.00000 0.00000 0.00071 0.00000 70 5PY -0.00014 0.00067 0.00018 0.00000 0.00286 71 5PZ 0.00060 -0.00030 0.00249 0.00000 0.00014 72 6PX 0.00000 0.00000 0.00000 0.00311 0.00000 73 6PY -0.00023 0.00334 0.00091 0.00000 0.00847 74 6PZ 0.00297 -0.00165 0.01024 0.00000 0.00197 75 7PX 0.00000 0.00000 0.00000 0.00288 0.00000 76 7PY 0.00181 0.00519 0.00087 0.00000 0.00216 77 7PZ 0.00468 -0.00767 0.01099 0.00000 0.00517 78 8D 0 0.00000 0.00001 0.00001 0.00000 0.00002 79 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 80 8D-1 0.00000 0.00000 0.00002 0.00000 0.00000 81 8D+2 0.00000 0.00000 0.00000 0.00000 0.00001 82 8D-2 0.00000 0.00000 0.00000 0.00002 0.00000 83 9D 0 0.00010 0.00011 0.00026 0.00000 0.00038 84 9D+1 0.00000 0.00000 0.00000 -0.00005 0.00000 85 9D-1 0.00000 -0.00009 0.00035 0.00000 -0.00002 86 9D+2 0.00006 0.00010 0.00010 0.00000 0.00003 87 9D-2 0.00000 0.00000 0.00000 0.00036 0.00000 88 10F 0 0.00000 0.00000 0.00000 0.00000 0.00001 89 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 90 10F-1 0.00000 0.00000 0.00002 0.00000 0.00001 91 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 92 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 93 10F+3 0.00000 0.00000 0.00000 0.00001 0.00000 94 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 10D+2 0.01092 22 10D-2 0.00000 0.02480 23 11D 0 0.00000 0.00000 0.01040 24 11D+1 0.00000 0.00000 0.00000 0.00283 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.02251 26 11D+2 0.00815 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.01197 0.00000 0.00000 0.00000 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 35 2 O 1S -0.00063 0.00000 -0.00001 0.00000 -0.00011 36 2S 0.00772 0.00000 0.00018 0.00000 0.00344 37 3S 0.00155 0.00000 0.00003 0.00000 0.00040 38 4S 0.00557 0.00000 0.00016 0.00000 0.00039 39 5PX 0.00000 0.00491 0.00000 0.00017 0.00000 40 5PY -0.00011 0.00000 0.00000 0.00000 0.00342 41 5PZ 0.00213 0.00000 0.00076 0.00000 -0.00031 42 6PX 0.00000 0.02100 0.00000 0.00119 0.00000 43 6PY -0.00011 0.00000 0.00022 0.00000 0.01300 44 6PZ 0.00729 0.00000 0.00449 0.00000 -0.00072 45 7PX 0.00000 0.02430 0.00000 0.00100 0.00000 46 7PY 0.00039 0.00000 0.00034 0.00000 0.00285 47 7PZ 0.00523 0.00000 0.00390 0.00000 0.00084 48 8D 0 0.00001 0.00000 0.00001 0.00000 0.00002 49 8D+1 0.00000 0.00003 0.00000 0.00000 0.00000 50 8D-1 0.00001 0.00000 0.00002 0.00000 0.00005 51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00008 52 8D-2 0.00000 0.00005 0.00000 0.00001 0.00000 53 9D 0 0.00033 0.00000 0.00034 0.00000 0.00038 54 9D+1 0.00000 0.00066 0.00000 0.00002 0.00000 55 9D-1 0.00002 0.00000 0.00032 0.00000 0.00016 56 9D+2 0.00000 0.00000 0.00008 0.00000 0.00058 57 9D-2 0.00000 0.00093 0.00000 0.00026 0.00000 58 10F 0 0.00000 0.00000 0.00000 0.00000 0.00003 59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-1 0.00001 0.00000 0.00007 0.00000 0.00001 61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00004 62 10F-2 0.00000 0.00004 0.00000 0.00001 0.00000 63 10F+3 0.00000 0.00001 0.00000 0.00002 0.00000 64 10F-3 0.00000 0.00000 0.00001 0.00000 0.00003 65 3 O 1S -0.00063 0.00000 -0.00001 0.00000 -0.00011 66 2S 0.00772 0.00000 0.00018 0.00000 0.00344 67 3S 0.00155 0.00000 0.00003 0.00000 0.00040 68 4S 0.00557 0.00000 0.00016 0.00000 0.00039 69 5PX 0.00000 0.00491 0.00000 0.00017 0.00000 70 5PY -0.00011 0.00000 0.00000 0.00000 0.00342 71 5PZ 0.00213 0.00000 0.00076 0.00000 -0.00031 72 6PX 0.00000 0.02100 0.00000 0.00119 0.00000 73 6PY -0.00011 0.00000 0.00022 0.00000 0.01300 74 6PZ 0.00729 0.00000 0.00449 0.00000 -0.00072 75 7PX 0.00000 0.02430 0.00000 0.00100 0.00000 76 7PY 0.00039 0.00000 0.00034 0.00000 0.00285 77 7PZ 0.00523 0.00000 0.00390 0.00000 0.00084 78 8D 0 0.00001 0.00000 0.00001 0.00000 0.00002 79 8D+1 0.00000 0.00003 0.00000 0.00000 0.00000 80 8D-1 0.00001 0.00000 0.00002 0.00000 0.00005 81 8D+2 0.00000 0.00000 0.00000 0.00000 0.00008 82 8D-2 0.00000 0.00005 0.00000 0.00001 0.00000 83 9D 0 0.00033 0.00000 0.00034 0.00000 0.00038 84 9D+1 0.00000 0.00066 0.00000 0.00002 0.00000 85 9D-1 0.00002 0.00000 0.00032 0.00000 0.00016 86 9D+2 0.00000 0.00000 0.00008 0.00000 0.00058 87 9D-2 0.00000 0.00093 0.00000 0.00026 0.00000 88 10F 0 0.00000 0.00000 0.00000 0.00000 0.00003 89 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 90 10F-1 0.00001 0.00000 0.00007 0.00000 0.00001 91 10F+2 0.00000 0.00000 0.00000 0.00000 0.00004 92 10F-2 0.00000 0.00004 0.00000 0.00001 0.00000 93 10F+3 0.00000 0.00001 0.00000 0.00002 0.00000 94 10F-3 0.00000 0.00000 0.00001 0.00000 0.00003 26 27 28 29 30 26 11D+2 0.01973 27 11D-2 0.00000 0.01624 28 12F 0 0.00000 0.00000 0.00058 29 12F+1 0.00000 0.00000 0.00000 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00320 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 35 2 O 1S -0.00010 0.00000 -0.00009 0.00000 -0.00002 36 2S 0.00299 0.00000 0.00091 0.00000 0.00016 37 3S 0.00039 0.00000 0.00022 0.00000 0.00004 38 4S 0.00174 0.00000 0.00024 0.00000 0.00005 39 5PX 0.00000 0.00093 0.00000 0.00000 0.00000 40 5PY 0.00047 0.00000 0.00010 0.00000 0.00098 41 5PZ 0.00176 0.00000 0.00033 0.00000 0.00123 42 6PX 0.00000 0.00631 0.00000 0.00000 0.00000 43 6PY 0.00148 0.00000 0.00013 0.00000 0.00281 44 6PZ 0.00740 0.00000 0.00066 0.00000 0.00462 45 7PX 0.00000 0.00663 0.00000 0.00000 0.00000 46 7PY -0.00007 0.00000 -0.00004 0.00000 0.00098 47 7PZ 0.00346 0.00000 0.00007 0.00000 0.00240 48 8D 0 0.00000 0.00000 0.00000 0.00000 0.00003 49 8D+1 0.00000 0.00002 0.00000 0.00000 0.00000 50 8D-1 0.00007 0.00000 0.00001 0.00000 0.00000 51 8D+2 0.00002 0.00000 0.00000 0.00000 0.00002 52 8D-2 0.00000 0.00004 0.00000 0.00000 0.00000 53 9D 0 0.00017 0.00000 -0.00001 0.00000 0.00029 54 9D+1 0.00000 0.00039 0.00000 0.00000 0.00000 55 9D-1 0.00056 0.00000 0.00008 0.00000 0.00010 56 9D+2 0.00008 0.00000 -0.00003 0.00000 0.00014 57 9D-2 0.00000 0.00078 0.00000 0.00000 0.00000 58 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-1 0.00004 0.00000 0.00000 0.00000 0.00004 61 10F+2 0.00003 0.00000 0.00000 0.00000 0.00000 62 10F-2 0.00000 0.00006 0.00000 0.00000 0.00000 63 10F+3 0.00000 0.00004 0.00000 0.00000 0.00000 64 10F-3 0.00001 0.00000 0.00000 0.00000 0.00000 65 3 O 1S -0.00010 0.00000 -0.00009 0.00000 -0.00002 66 2S 0.00299 0.00000 0.00091 0.00000 0.00016 67 3S 0.00039 0.00000 0.00022 0.00000 0.00004 68 4S 0.00174 0.00000 0.00024 0.00000 0.00005 69 5PX 0.00000 0.00093 0.00000 0.00000 0.00000 70 5PY 0.00047 0.00000 0.00010 0.00000 0.00098 71 5PZ 0.00176 0.00000 0.00033 0.00000 0.00123 72 6PX 0.00000 0.00631 0.00000 0.00000 0.00000 73 6PY 0.00148 0.00000 0.00013 0.00000 0.00281 74 6PZ 0.00740 0.00000 0.00066 0.00000 0.00462 75 7PX 0.00000 0.00663 0.00000 0.00000 0.00000 76 7PY -0.00007 0.00000 -0.00004 0.00000 0.00098 77 7PZ 0.00346 0.00000 0.00007 0.00000 0.00240 78 8D 0 0.00000 0.00000 0.00000 0.00000 0.00003 79 8D+1 0.00000 0.00002 0.00000 0.00000 0.00000 80 8D-1 0.00007 0.00000 0.00001 0.00000 0.00000 81 8D+2 0.00002 0.00000 0.00000 0.00000 0.00002 82 8D-2 0.00000 0.00004 0.00000 0.00000 0.00000 83 9D 0 0.00017 0.00000 -0.00001 0.00000 0.00029 84 9D+1 0.00000 0.00039 0.00000 0.00000 0.00000 85 9D-1 0.00056 0.00000 0.00008 0.00000 0.00010 86 9D+2 0.00008 0.00000 -0.00003 0.00000 0.00014 87 9D-2 0.00000 0.00078 0.00000 0.00000 0.00000 88 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 89 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 90 10F-1 0.00004 0.00000 0.00000 0.00000 0.00004 91 10F+2 0.00003 0.00000 0.00000 0.00000 0.00000 92 10F-2 0.00000 0.00006 0.00000 0.00000 0.00000 93 10F+3 0.00000 0.00004 0.00000 0.00000 0.00000 94 10F-3 0.00001 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 12F+2 0.00071 32 12F-2 0.00000 0.00181 33 12F+3 0.00000 0.00000 0.00088 34 12F-3 0.00000 0.00000 0.00000 0.00048 35 2 O 1S -0.00020 0.00000 0.00000 -0.00005 2.00249 36 2S 0.00213 0.00000 0.00000 0.00063 -0.02545 37 3S 0.00051 0.00000 0.00000 0.00014 0.01082 38 4S 0.00050 0.00000 0.00000 0.00007 -0.02171 39 5PX 0.00000 0.00116 0.00063 0.00000 0.00000 40 5PY 0.00038 0.00000 0.00000 -0.00005 0.00000 41 5PZ 0.00016 0.00000 0.00000 0.00053 0.00000 42 6PX 0.00000 0.00398 0.00223 0.00000 0.00000 43 6PY 0.00065 0.00000 0.00000 -0.00004 0.00000 44 6PZ 0.00015 0.00000 0.00000 0.00126 0.00000 45 7PX 0.00000 0.00200 0.00090 0.00000 0.00000 46 7PY -0.00004 0.00000 0.00000 0.00011 0.00000 47 7PZ -0.00014 0.00000 0.00000 0.00026 0.00000 48 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 49 8D+1 0.00000 0.00001 0.00001 0.00000 0.00000 50 8D-1 0.00001 0.00000 0.00000 0.00001 0.00000 51 8D+2 0.00001 0.00000 0.00000 0.00000 0.00000 52 8D-2 0.00000 0.00003 0.00002 0.00000 0.00000 53 9D 0 0.00000 0.00000 0.00000 0.00007 0.00000 54 9D+1 0.00000 0.00002 0.00013 0.00000 0.00000 55 9D-1 0.00001 0.00000 0.00000 0.00001 0.00000 56 9D+2 0.00002 0.00000 0.00000 0.00000 0.00000 57 9D-2 0.00000 0.00035 0.00015 0.00000 0.00000 58 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-1 0.00000 0.00000 0.00000 0.00001 0.00000 61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 62 10F-2 0.00000 0.00001 0.00002 0.00000 0.00000 63 10F+3 0.00000 0.00002 0.00001 0.00000 0.00000 64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 65 3 O 1S -0.00020 0.00000 0.00000 -0.00005 0.00000 66 2S 0.00213 0.00000 0.00000 0.00063 0.00000 67 3S 0.00051 0.00000 0.00000 0.00014 0.00000 68 4S 0.00050 0.00000 0.00000 0.00007 0.00000 69 5PX 0.00000 0.00116 0.00063 0.00000 0.00000 70 5PY 0.00038 0.00000 0.00000 -0.00005 0.00000 71 5PZ 0.00016 0.00000 0.00000 0.00053 0.00000 72 6PX 0.00000 0.00398 0.00223 0.00000 0.00000 73 6PY 0.00065 0.00000 0.00000 -0.00004 0.00000 74 6PZ 0.00015 0.00000 0.00000 0.00126 0.00000 75 7PX 0.00000 0.00200 0.00090 0.00000 0.00000 76 7PY -0.00004 0.00000 0.00000 0.00011 0.00003 77 7PZ -0.00014 0.00000 0.00000 0.00026 0.00000 78 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 79 8D+1 0.00000 0.00001 0.00001 0.00000 0.00000 80 8D-1 0.00001 0.00000 0.00000 0.00001 0.00000 81 8D+2 0.00001 0.00000 0.00000 0.00000 0.00000 82 8D-2 0.00000 0.00003 0.00002 0.00000 0.00000 83 9D 0 0.00000 0.00000 0.00000 0.00007 0.00000 84 9D+1 0.00000 0.00002 0.00013 0.00000 0.00000 85 9D-1 0.00001 0.00000 0.00000 0.00001 0.00000 86 9D+2 0.00002 0.00000 0.00000 0.00000 0.00000 87 9D-2 0.00000 0.00035 0.00015 0.00000 0.00000 88 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 89 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 90 10F-1 0.00000 0.00000 0.00000 0.00001 0.00000 91 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 92 10F-2 0.00000 0.00001 0.00002 0.00000 0.00000 93 10F+3 0.00000 0.00002 0.00001 0.00000 0.00000 94 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 2S 0.57097 37 3S 0.11908 0.04798 38 4S 0.31286 0.05603 0.27577 39 5PX 0.00000 0.00000 0.00000 0.17295 40 5PY 0.00000 0.00000 0.00000 0.00000 0.18927 41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 6PX 0.00000 0.00000 0.00000 0.13502 0.00000 43 6PY 0.00000 0.00000 0.00000 0.00000 0.14520 44 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 7PX 0.00000 0.00000 0.00000 0.03493 0.00000 46 7PY 0.00000 0.00000 0.00000 0.00000 0.03197 47 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 49 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 53 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 58 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 65 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00012 0.00000 0.00000 67 3S 0.00000 0.00000 0.00001 0.00000 0.00000 68 4S 0.00012 0.00001 0.00032 0.00000 0.00002 69 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 5PY 0.00000 0.00000 0.00002 0.00000 0.00000 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 73 6PY -0.00003 0.00000 0.00013 0.00000 0.00000 74 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 7PX 0.00000 0.00000 0.00000 -0.00017 0.00000 76 7PY -0.00075 -0.00008 0.00065 0.00000 -0.00071 77 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 79 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 80 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 81 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 82 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 83 9D 0 0.00000 0.00000 -0.00005 0.00000 0.00000 84 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 85 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 86 9D+2 -0.00001 0.00000 -0.00002 0.00000 0.00000 87 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 88 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 89 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 90 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 91 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 92 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 93 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 94 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 5PZ 0.22844 42 6PX 0.00000 0.29265 43 6PY 0.00000 0.00000 0.30946 44 6PZ 0.17569 0.00000 0.00000 0.37521 45 7PX 0.00000 0.14458 0.00000 0.00000 0.17067 46 7PY 0.00000 0.00000 0.12999 0.00000 0.00000 47 7PZ 0.04442 0.00000 0.00000 0.18128 0.00000 48 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 49 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 53 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 58 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 65 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 67 3S 0.00000 0.00000 0.00000 0.00000 0.00000 68 4S 0.00000 0.00000 0.00013 0.00000 0.00000 69 5PX 0.00000 0.00000 0.00000 0.00000 -0.00017 70 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6PX 0.00000 -0.00003 0.00000 0.00000 -0.00135 73 6PY 0.00000 0.00000 -0.00034 0.00000 0.00000 74 6PZ 0.00000 0.00000 0.00000 0.00001 0.00000 75 7PX 0.00000 -0.00135 0.00000 0.00000 -0.00721 76 7PY 0.00000 0.00000 -0.00471 0.00000 0.00000 77 7PZ 0.00006 0.00000 0.00000 0.00046 0.00000 78 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 79 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 80 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 81 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 82 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 83 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 84 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 85 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 86 9D+2 0.00000 0.00000 -0.00001 0.00000 0.00000 87 9D-2 0.00000 -0.00001 0.00000 0.00000 -0.00014 88 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 89 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 90 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 91 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 92 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 93 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 94 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 7PY 0.13303 47 7PZ 0.00000 0.21313 48 8D 0 0.00000 0.00000 0.00008 49 8D+1 0.00000 0.00000 0.00000 0.00004 50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00021 51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 53 9D 0 0.00000 0.00000 0.00016 0.00000 0.00000 54 9D+1 0.00000 0.00000 0.00000 0.00008 0.00000 55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00032 56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 58 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 65 3 O 1S 0.00003 0.00000 0.00000 0.00000 0.00000 66 2S -0.00075 0.00000 0.00000 0.00000 0.00000 67 3S -0.00008 0.00000 0.00000 0.00000 0.00000 68 4S 0.00065 0.00000 0.00000 0.00000 0.00000 69 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 5PY -0.00071 0.00000 0.00000 0.00000 0.00000 71 5PZ 0.00000 0.00006 0.00000 0.00000 0.00000 72 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 73 6PY -0.00471 0.00000 0.00000 0.00000 0.00000 74 6PZ 0.00000 0.00046 0.00000 0.00000 0.00000 75 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 7PY -0.01105 0.00000 0.00000 0.00000 0.00000 77 7PZ 0.00000 0.00290 0.00000 0.00000 0.00000 78 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 79 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 80 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 81 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 82 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 83 9D 0 -0.00005 0.00000 0.00000 0.00000 0.00000 84 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 85 9D-1 0.00000 0.00008 0.00000 0.00000 0.00000 86 9D+2 -0.00004 0.00000 0.00000 0.00000 0.00000 87 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 88 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 89 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 90 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 91 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 92 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 93 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 94 10F-3 0.00001 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 8D+2 0.00017 52 8D-2 0.00000 0.00011 53 9D 0 0.00000 0.00000 0.00140 54 9D+1 0.00000 0.00000 0.00000 0.00072 55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00202 56 9D+2 0.00026 0.00000 0.00000 0.00000 0.00000 57 9D-2 0.00000 0.00024 0.00000 0.00000 0.00000 58 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 65 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 3S 0.00000 0.00000 0.00000 0.00000 0.00000 68 4S 0.00000 0.00000 -0.00005 0.00000 0.00000 69 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 73 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 74 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 7PY 0.00000 0.00000 -0.00005 0.00000 0.00000 77 7PZ 0.00000 0.00000 0.00000 0.00000 0.00008 78 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 79 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 80 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 81 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 82 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 83 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 84 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 85 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 86 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 87 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 88 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 89 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 90 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 91 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 92 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 93 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 94 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 9D+2 0.00156 57 9D-2 0.00000 0.00194 58 10F 0 0.00000 0.00000 0.00003 59 10F+1 0.00000 0.00000 0.00000 0.00000 60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00008 61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 65 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00001 0.00000 0.00000 0.00000 0.00000 67 3S 0.00000 0.00000 0.00000 0.00000 0.00000 68 4S -0.00002 0.00000 0.00000 0.00000 0.00000 69 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6PX 0.00000 -0.00001 0.00000 0.00000 0.00000 73 6PY -0.00001 0.00000 0.00000 0.00000 0.00000 74 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 7PX 0.00000 -0.00014 0.00000 0.00000 0.00000 76 7PY -0.00004 0.00000 0.00000 0.00000 0.00000 77 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 79 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 80 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 81 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 82 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 83 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 84 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 85 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 86 9D+2 0.00001 0.00000 0.00000 0.00000 0.00000 87 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 88 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 89 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 90 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 91 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 92 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 93 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 94 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 10F+2 0.00006 62 10F-2 0.00000 0.00005 63 10F+3 0.00000 0.00000 0.00004 64 10F-3 0.00000 0.00000 0.00000 0.00003 65 3 O 1S 0.00000 0.00000 0.00000 0.00000 2.00249 66 2S 0.00000 0.00000 0.00000 0.00000 -0.02545 67 3S 0.00000 0.00000 0.00000 0.00000 0.01082 68 4S 0.00000 0.00000 0.00000 0.00000 -0.02171 69 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 73 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 74 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 7PY 0.00000 0.00000 0.00000 0.00001 0.00000 77 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 79 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 80 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 81 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 82 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 83 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 84 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 85 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 86 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 87 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 88 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 89 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 90 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 91 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 92 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 93 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 94 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 2S 0.57097 67 3S 0.11908 0.04798 68 4S 0.31286 0.05603 0.27577 69 5PX 0.00000 0.00000 0.00000 0.17295 70 5PY 0.00000 0.00000 0.00000 0.00000 0.18927 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6PX 0.00000 0.00000 0.00000 0.13502 0.00000 73 6PY 0.00000 0.00000 0.00000 0.00000 0.14520 74 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 7PX 0.00000 0.00000 0.00000 0.03493 0.00000 76 7PY 0.00000 0.00000 0.00000 0.00000 0.03197 77 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 79 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 80 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 81 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 82 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 83 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 84 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 85 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 86 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 87 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 88 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 89 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 90 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 91 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 92 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 93 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 94 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 5PZ 0.22844 72 6PX 0.00000 0.29265 73 6PY 0.00000 0.00000 0.30946 74 6PZ 0.17569 0.00000 0.00000 0.37521 75 7PX 0.00000 0.14458 0.00000 0.00000 0.17067 76 7PY 0.00000 0.00000 0.12999 0.00000 0.00000 77 7PZ 0.04442 0.00000 0.00000 0.18128 0.00000 78 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 79 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 80 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 81 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 82 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 83 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 84 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 85 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 86 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 87 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 88 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 89 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 90 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 91 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 92 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 93 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 94 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 7PY 0.13303 77 7PZ 0.00000 0.21313 78 8D 0 0.00000 0.00000 0.00008 79 8D+1 0.00000 0.00000 0.00000 0.00004 80 8D-1 0.00000 0.00000 0.00000 0.00000 0.00021 81 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 82 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 83 9D 0 0.00000 0.00000 0.00016 0.00000 0.00000 84 9D+1 0.00000 0.00000 0.00000 0.00008 0.00000 85 9D-1 0.00000 0.00000 0.00000 0.00000 0.00032 86 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 87 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 88 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 89 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 90 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 91 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 92 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 93 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 94 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 8D+2 0.00017 82 8D-2 0.00000 0.00011 83 9D 0 0.00000 0.00000 0.00140 84 9D+1 0.00000 0.00000 0.00000 0.00072 85 9D-1 0.00000 0.00000 0.00000 0.00000 0.00202 86 9D+2 0.00026 0.00000 0.00000 0.00000 0.00000 87 9D-2 0.00000 0.00024 0.00000 0.00000 0.00000 88 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 89 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 90 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 91 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 92 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 93 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 94 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 9D+2 0.00156 87 9D-2 0.00000 0.00194 88 10F 0 0.00000 0.00000 0.00003 89 10F+1 0.00000 0.00000 0.00000 0.00000 90 10F-1 0.00000 0.00000 0.00000 0.00000 0.00008 91 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 92 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 93 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 94 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 91 10F+2 0.00006 92 10F-2 0.00000 0.00005 93 10F+3 0.00000 0.00000 0.00004 94 10F-3 0.00000 0.00000 0.00000 0.00003 Gross orbital populations: Total Alpha Beta Spin 1 1 S 1S 1.99997 0.99999 0.99999 0.00000 2 2S 1.91936 0.95968 0.95968 0.00000 3 3S 1.09565 0.54783 0.54783 0.00000 4 4S 0.19764 0.09882 0.09882 0.00000 5 5S 0.57003 0.28501 0.28501 0.00000 6 6PX 1.94794 0.97397 0.97397 0.00000 7 6PY 1.95261 0.97631 0.97631 0.00000 8 6PZ 1.95623 0.97811 0.97811 0.00000 9 7PX 0.50641 0.25321 0.25321 0.00000 10 7PY 0.45723 0.22862 0.22862 0.00000 11 7PZ 0.71095 0.35547 0.35547 0.00000 12 8PX 0.19034 0.09517 0.09517 0.00000 13 8PY 0.25114 0.12557 0.12557 0.00000 14 8PZ 0.30003 0.15001 0.15001 0.00000 15 9PX 0.17182 0.08591 0.08591 0.00000 16 9PY 0.04310 0.02155 0.02155 0.00000 17 9PZ 0.14173 0.07086 0.07086 0.00000 18 10D 0 0.07156 0.03578 0.03578 0.00000 19 10D+1 0.01837 0.00918 0.00918 0.00000 20 10D-1 0.08600 0.04300 0.04300 0.00000 21 10D+2 0.07787 0.03893 0.03893 0.00000 22 10D-2 0.14064 0.07032 0.07032 0.00000 23 11D 0 0.03831 0.01916 0.01916 0.00000 24 11D+1 0.00984 0.00492 0.00492 0.00000 25 11D-1 0.08107 0.04053 0.04053 0.00000 26 11D+2 0.06888 0.03444 0.03444 0.00000 27 11D-2 0.05858 0.02929 0.02929 0.00000 28 12F 0 0.00574 0.00287 0.00287 0.00000 29 12F+1 -0.00001 -0.00001 -0.00001 0.00000 30 12F-1 0.03097 0.01549 0.01549 0.00000 31 12F+2 0.00901 0.00451 0.00451 0.00000 32 12F-2 0.01697 0.00849 0.00849 0.00000 33 12F+3 0.00907 0.00453 0.00453 0.00000 34 12F-3 0.00643 0.00321 0.00321 0.00000 35 2 O 1S 1.96301 0.98151 0.98151 0.00000 36 2S 1.02431 0.51216 0.51216 0.00000 37 3S 0.24030 0.12015 0.12015 0.00000 38 4S 0.57463 0.28731 0.28731 0.00000 39 5PX 0.35813 0.17907 0.17907 0.00000 40 5PY 0.39595 0.19797 0.19797 0.00000 41 5PZ 0.46340 0.23170 0.23170 0.00000 42 6PX 0.64867 0.32433 0.32433 0.00000 43 6PY 0.70517 0.35258 0.35258 0.00000 44 6PZ 0.79230 0.39615 0.39615 0.00000 45 7PX 0.44330 0.22165 0.22165 0.00000 46 7PY 0.34157 0.17079 0.17079 0.00000 47 7PZ 0.43742 0.21871 0.21871 0.00000 48 8D 0 0.00046 0.00023 0.00023 0.00000 49 8D+1 0.00025 0.00012 0.00012 0.00000 50 8D-1 0.00125 0.00063 0.00063 0.00000 51 8D+2 0.00099 0.00049 0.00049 0.00000 52 8D-2 0.00072 0.00036 0.00036 0.00000 53 9D 0 0.00554 0.00277 0.00277 0.00000 54 9D+1 0.00363 0.00181 0.00181 0.00000 55 9D-1 0.00896 0.00448 0.00448 0.00000 56 9D+2 0.00761 0.00380 0.00380 0.00000 57 9D-2 0.00968 0.00484 0.00484 0.00000 58 10F 0 0.00021 0.00010 0.00010 0.00000 59 10F+1 0.00000 0.00000 0.00000 0.00000 60 10F-1 0.00048 0.00024 0.00024 0.00000 61 10F+2 0.00043 0.00022 0.00022 0.00000 62 10F-2 0.00035 0.00017 0.00017 0.00000 63 10F+3 0.00031 0.00015 0.00015 0.00000 64 10F-3 0.00027 0.00013 0.00013 0.00000 65 3 O 1S 1.96301 0.98151 0.98151 0.00000 66 2S 1.02431 0.51216 0.51216 0.00000 67 3S 0.24030 0.12015 0.12015 0.00000 68 4S 0.57463 0.28731 0.28731 0.00000 69 5PX 0.35813 0.17907 0.17907 0.00000 70 5PY 0.39595 0.19797 0.19797 0.00000 71 5PZ 0.46340 0.23170 0.23170 0.00000 72 6PX 0.64867 0.32433 0.32433 0.00000 73 6PY 0.70517 0.35258 0.35258 0.00000 74 6PZ 0.79230 0.39615 0.39615 0.00000 75 7PX 0.44330 0.22165 0.22165 0.00000 76 7PY 0.34157 0.17079 0.17079 0.00000 77 7PZ 0.43742 0.21871 0.21871 0.00000 78 8D 0 0.00046 0.00023 0.00023 0.00000 79 8D+1 0.00025 0.00012 0.00012 0.00000 80 8D-1 0.00125 0.00063 0.00063 0.00000 81 8D+2 0.00099 0.00049 0.00049 0.00000 82 8D-2 0.00072 0.00036 0.00036 0.00000 83 9D 0 0.00554 0.00277 0.00277 0.00000 84 9D+1 0.00363 0.00181 0.00181 0.00000 85 9D-1 0.00896 0.00448 0.00448 0.00000 86 9D+2 0.00761 0.00380 0.00380 0.00000 87 9D-2 0.00968 0.00484 0.00484 0.00000 88 10F 0 0.00021 0.00010 0.00010 0.00000 89 10F+1 0.00000 0.00000 0.00000 0.00000 90 10F-1 0.00048 0.00024 0.00024 0.00000 91 10F+2 0.00043 0.00022 0.00022 0.00000 92 10F-2 0.00035 0.00017 0.00017 0.00000 93 10F+3 0.00031 0.00015 0.00015 0.00000 94 10F-3 0.00027 0.00013 0.00013 0.00000 Condensed to atoms (all electrons): 1 2 3 1 S 14.110078 0.515693 0.515693 2 O 0.515693 7.942109 -0.028534 3 O 0.515693 -0.028534 7.942109 Atomic-Atomic Spin Densities. 1 2 3 1 S 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 S 0.858536 0.000000 2 O -0.429268 0.000000 3 O -0.429268 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 S 0.858536 0.000000 2 O -0.429268 0.000000 3 O -0.429268 0.000000 Electronic spatial extent (au): = 156.3849 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.1337 Tot= 2.1337 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.4706 YY= -27.7954 ZZ= -22.6137 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1559 YY= -4.1688 ZZ= 1.0129 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.4901 XYY= 0.0000 XXY= 0.0000 XXZ= 0.2498 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.0867 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.8762 YYYY= -131.3329 ZZZZ= -40.1151 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -23.3838 XXZZ= -9.3025 YYZZ= -27.1919 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.075175357906D+02 E-N=-1.515555279229D+03 KE= 5.468504617733D+02 Symmetry A1 KE= 3.939663518353D+02 Symmetry A2 KE= 4.265557874993D+00 Symmetry B1 KE= 3.901495716902D+01 Symmetry B2 KE= 1.096035948940D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -92.179597 121.182677 2 (B2)--O -20.622202 29.198735 3 (A1)--O -20.622174 29.198597 4 (A1)--O -9.159558 18.725462 5 (B1)--O -6.840918 17.590231 6 (B2)--O -6.840141 17.590491 7 (A1)--O -6.838416 17.617804 8 (A1)--O -1.495715 2.765058 9 (B2)--O -1.393716 2.962337 10 (A1)--O -0.869328 2.974647 11 (B2)--O -0.694746 2.682383 12 (A1)--O -0.688441 2.108599 13 (B1)--O -0.658636 1.917248 14 (B2)--O -0.539276 2.367851 15 (A2)--O -0.515586 2.132779 16 (A1)--O -0.492295 2.410332 17 (B1)--V 0.013393 2.146483 18 (A1)--V 0.200107 1.516535 19 (B2)--V 0.207613 1.188072 20 (B1)--V 0.364436 1.243300 21 (A1)--V 0.376678 1.397607 22 (A1)--V 0.438564 1.982131 23 (B2)--V 0.465209 1.902876 24 (B1)--V 0.534288 1.356952 25 (A1)--V 0.569773 1.897477 26 (A2)--V 0.628068 1.552422 27 (B2)--V 0.660619 1.442711 28 (A1)--V 0.691924 1.745703 29 (A2)--V 0.801390 1.836907 30 (A1)--V 0.802830 1.761499 31 (B1)--V 0.875012 1.866497 32 (B2)--V 0.887541 1.884483 33 (A1)--V 0.974032 2.590425 34 (B2)--V 1.137592 3.157223 35 (B2)--V 1.370042 2.812489 36 (A1)--V 1.469678 2.975737 37 (B1)--V 1.515687 2.330321 38 (A2)--V 1.533094 2.527004 39 (A1)--V 1.603142 2.385090 40 (B2)--V 1.650011 3.141078 41 (B1)--V 1.690262 2.812892 42 (B2)--V 1.723968 2.891122 43 (A1)--V 1.750512 3.345629 44 (A1)--V 1.795309 3.121125 45 (A2)--V 1.813605 2.769158 46 (B1)--V 1.842779 2.981025 47 (B2)--V 1.861586 3.043732 48 (A2)--V 1.950062 2.939691 49 (A1)--V 2.051276 3.092431 50 (B1)--V 2.100375 7.028578 51 (A1)--V 2.153136 6.242085 52 (B2)--V 2.169646 4.165238 53 (B1)--V 2.187283 3.103351 54 (A1)--V 2.417197 4.796341 55 (A1)--V 2.574268 4.110060 56 (B2)--V 2.601931 4.482110 57 (A2)--V 2.651182 3.524805 58 (B1)--V 2.680810 3.826074 59 (A1)--V 2.747261 4.575036 60 (B2)--V 2.869044 4.026598 61 (B2)--V 2.920385 6.640250 62 (A1)--V 4.081058 10.696563 63 (A1)--V 4.172890 9.490819 64 (A2)--V 4.212097 9.425554 65 (B1)--V 4.232314 9.488553 66 (B2)--V 4.356452 9.219551 67 (B2)--V 5.157277 10.010348 68 (A2)--V 5.513399 6.446628 69 (B2)--V 5.518204 6.443538 70 (A1)--V 5.522272 6.616729 71 (B1)--V 5.528422 6.438698 72 (A2)--V 5.535332 6.486178 73 (B2)--V 5.603758 6.679081 74 (A1)--V 5.605033 7.341948 75 (B1)--V 5.649495 6.711085 76 (A1)--V 5.703068 7.417907 77 (A1)--V 5.799698 8.631608 78 (B1)--V 5.842384 7.112228 79 (A2)--V 5.860653 7.192483 80 (B2)--V 6.003818 8.029062 81 (B2)--V 6.154239 8.117901 82 (A1)--V 6.227341 10.499087 83 (A2)--V 6.709340 9.316743 84 (B2)--V 6.747849 9.354850 85 (A1)--V 6.765570 9.360145 86 (B1)--V 6.788640 9.344791 87 (B1)--V 7.122208 9.605556 88 (A2)--V 7.127835 9.612504 89 (B2)--V 7.166391 9.488543 90 (A1)--V 7.232992 9.818709 91 (B2)--V 7.388949 10.214638 92 (A1)--V 7.407058 10.227586 93 (B2)--V 9.333412 28.043422 94 (A1)--V 9.870902 28.809412 Total kinetic energy from orbitals= 5.468504617733D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 S(33) 0.00000 0.00000 0.00000 0.00000 2 O(17) 0.00000 0.00000 0.00000 0.00000 3 O(17) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 27 05:39:08 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\O2S1\LOOS\27-Mar-2019\0\\ #p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\S\O,1,1.44255426\O,1,1. 44255426,2,119.22404594\\Version=ES64L-G09RevD.01\State=1-A1\HF=-547.2 856187\MP2=-547.9445532\MP3=-547.9263967\PUHF=-547.2856187\PMP2-0=-547 .9445532\MP4SDQ=-547.9421909\CCSD=-547.9368243\CCSD(T)=-547.9708525\RM SD=2.931e-09\PG=C02V [C2(S1),SGV(O2)]\\@ WE HAVE LEFT UNDONE THOSE THINGS WHICH WE OUGHT TO HAVE DONE, AND WE HAVE DONE THOSE THINGS WHICH WE OUGHT NOT TO HAVE DONE. BOOK OF COMMON PRAYER Job cpu time: 0 days 0 hours 3 minutes 40.3 seconds. File lengths (MBytes): RWF= 149 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 05:39:08 2019.