Entering Gaussian System, Link 0=g09 Input=pyrimidine_MP5.inp Output=pyrimidine_MP5.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145462/Gau-21445.inp" -scrdir="/mnt/beegfs/tmpdir/1145462/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 21446. 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 5-Nov-2020 ****************************************** %nproc=8 Will use up to 8 processors via shared memory. %mem=120gb ------------------------------- #p MP5/cc-pvdz pop=full unit=au ------------------------------- 1/20=1,38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,11=2,16=1,25=1,30=1,116=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=5,10=1/1,4; 9/5=5/16,15; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Thu Nov 5 20:37:56 2020, MaxMem= 16106127360 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) ---------- pyrimidine ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 2.41518 C 0. 0. -2.60411 C 0. 2.23273 -1.22869 C 0. -2.23273 -1.22869 N 0. 2.26214 1.2962 N 0. -2.26214 1.2962 H 0. 0. 4.4578 H 0. 0. -4.64121 H 0. 4.05149 -2.16352 H 0. -4.05149 -2.16352 NAtoms= 10 NQM= 10 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 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 14 14 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 2 2 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Nov 5 20:37:56 2020, MaxMem= 16106127360 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.278060 2 6 0 0.000000 0.000000 -1.378035 3 6 0 0.000000 1.181508 -0.650197 4 6 0 0.000000 -1.181508 -0.650197 5 7 0 0.000000 1.197074 0.685918 6 7 0 0.000000 -1.197074 0.685918 7 1 0 0.000000 0.000000 2.358968 8 1 0 0.000000 0.000000 -2.456022 9 1 0 0.000000 2.143958 -1.144884 10 1 0 0.000000 -2.143958 -1.144884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.656095 0.000000 3 C 2.261445 1.387699 0.000000 4 C 2.261445 1.387699 2.363015 0.000000 5 N 1.335522 2.385978 1.336206 2.728159 0.000000 6 N 1.335522 2.385978 2.728159 1.336206 2.394148 7 H 1.080907 3.737003 3.232805 3.232805 2.057202 8 H 3.734082 1.077987 2.158000 2.158000 3.362257 9 H 3.235307 2.156598 1.082140 3.362058 2.061171 10 H 3.235307 2.156598 3.362058 1.082140 3.809768 6 7 8 9 10 6 N 0.000000 7 H 2.057202 0.000000 8 H 3.362257 4.814990 0.000000 9 H 3.809768 4.107741 2.513093 0.000000 10 H 2.061171 4.107741 2.513093 4.287916 0.000000 Stoichiometry C4H4N2 Framework group C2V[C2(HCCH),SGV(C2H2N2)] Deg. of freedom 9 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 6 0 0.000000 0.000000 -1.306302 2 6 0 0.000000 0.000000 1.349793 3 6 0 0.000000 1.181508 0.621954 4 6 0 0.000000 -1.181508 0.621954 5 7 0 0.000000 1.197074 -0.714161 6 7 0 0.000000 -1.197074 -0.714161 7 1 0 0.000000 0.000000 -2.387210 8 1 0 0.000000 0.000000 2.427780 9 1 0 0.000000 2.143958 1.116642 10 1 0 0.000000 -2.143958 1.116642 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3139900 6.0962112 3.1015949 Leave Link 202 at Thu Nov 5 20:37:56 2020, MaxMem= 16106127360 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 12 primitive shells out of 152 were deleted. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 44 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 104 basis functions, 226 primitive gaussians, 110 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 209.2515402214 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= 10 NActive= 10 NUniq= 7 SFac= 2.04D+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 Thu Nov 5 20:37:57 2020, MaxMem= 16106127360 cpu: 0.3 (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= 104 RedAO= T EigKep= 1.90D-03 NBF= 44 11 17 32 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 44 11 17 32 Leave Link 302 at Thu Nov 5 20:37:57 2020, MaxMem= 16106127360 cpu: 1.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 5 20:37:57 2020, MaxMem= 16106127360 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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= -262.939736275103 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) Virtual (A2) (B1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) Beta Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) Virtual (A2) (B1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Leave Link 401 at Thu Nov 5 20:37:57 2020, MaxMem= 16106127360 cpu: 1.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF 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=18895679. IVT= 56822 IEndB= 56822 NGot= 16106127360 MDV= 16098223597 LenX= 16098223597 LenY= 16098211056 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -262.561514674733 DIIS: error= 3.69D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -262.561514674733 IErMin= 1 ErrMin= 3.69D-02 ErrMax= 3.69D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-01 BMatP= 7.99D-01 IDIUse=3 WtCom= 6.31D-01 WtEn= 3.69D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.486 Goal= None Shift= 0.000 Gap= 0.486 Goal= None Shift= 0.000 GapD= 0.486 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=5.11D-03 MaxDP=8.41D-02 OVMax= 1.13D-01 Cycle 2 Pass 1 IDiag 1: E= -262.699698759482 Delta-E= -0.138184084749 Rises=F Damp=F DIIS: error= 9.00D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -262.699698759482 IErMin= 2 ErrMin= 9.00D-03 ErrMax= 9.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-02 BMatP= 7.99D-01 IDIUse=3 WtCom= 9.10D-01 WtEn= 9.00D-02 Coeff-Com: 0.122D+00 0.878D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.111D+00 0.889D+00 Gap= 0.484 Goal= None Shift= 0.000 Gap= 0.484 Goal= None Shift= 0.000 RMSDP=1.30D-03 MaxDP=2.15D-02 DE=-1.38D-01 OVMax= 3.97D-02 Cycle 3 Pass 1 IDiag 1: E= -262.712289478188 Delta-E= -0.012590718706 Rises=F Damp=F DIIS: error= 2.96D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -262.712289478188 IErMin= 3 ErrMin= 2.96D-03 ErrMax= 2.96D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-03 BMatP= 5.79D-02 IDIUse=3 WtCom= 9.70D-01 WtEn= 2.96D-02 Coeff-Com: -0.216D-01 0.183D+00 0.838D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.209D-01 0.178D+00 0.843D+00 Gap= 0.480 Goal= None Shift= 0.000 Gap= 0.480 Goal= None Shift= 0.000 RMSDP=3.02D-04 MaxDP=6.36D-03 DE=-1.26D-02 OVMax= 1.01D-02 Cycle 4 Pass 1 IDiag 1: E= -262.713573868680 Delta-E= -0.001284390491 Rises=F Damp=F DIIS: error= 9.57D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -262.713573868680 IErMin= 4 ErrMin= 9.57D-04 ErrMax= 9.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-04 BMatP= 5.32D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.57D-03 Coeff-Com: -0.554D-02 0.305D-02 0.107D+00 0.896D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.549D-02 0.302D-02 0.106D+00 0.897D+00 Gap= 0.479 Goal= None Shift= 0.000 Gap= 0.479 Goal= None Shift= 0.000 RMSDP=8.49D-05 MaxDP=2.06D-03 DE=-1.28D-03 OVMax= 4.50D-03 Cycle 5 Pass 1 IDiag 1: E= -262.713633844664 Delta-E= -0.000059975985 Rises=F Damp=F DIIS: error= 3.29D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -262.713633844664 IErMin= 5 ErrMin= 3.29D-04 ErrMax= 3.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-05 BMatP= 1.76D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03 Coeff-Com: 0.561D-03-0.155D-01-0.584D-01 0.214D+00 0.860D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.559D-03-0.154D-01-0.582D-01 0.213D+00 0.860D+00 Gap= 0.480 Goal= None Shift= 0.000 Gap= 0.480 Goal= None Shift= 0.000 RMSDP=3.99D-05 MaxDP=6.20D-04 DE=-6.00D-05 OVMax= 1.89D-03 Cycle 6 Pass 1 IDiag 1: E= -262.713648112065 Delta-E= -0.000014267400 Rises=F Damp=F DIIS: error= 1.57D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -262.713648112065 IErMin= 6 ErrMin= 1.57D-04 ErrMax= 1.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-06 BMatP= 3.37D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03 Coeff-Com: 0.635D-03-0.166D-02-0.221D-01-0.727D-01 0.674D-01 0.103D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.634D-03-0.166D-02-0.220D-01-0.726D-01 0.673D-01 0.103D+01 Gap= 0.480 Goal= None Shift= 0.000 Gap= 0.480 Goal= None Shift= 0.000 RMSDP=1.69D-05 MaxDP=3.29D-04 DE=-1.43D-05 OVMax= 1.01D-03 Cycle 7 Pass 1 IDiag 1: E= -262.713651323836 Delta-E= -0.000003211771 Rises=F Damp=F DIIS: error= 6.51D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -262.713651323836 IErMin= 7 ErrMin= 6.51D-05 ErrMax= 6.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.73D-07 BMatP= 4.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.752D-04 0.219D-02 0.561D-02-0.455D-02-0.872D-01-0.210D+00 Coeff-Com: 0.129D+01 Coeff: -0.752D-04 0.219D-02 0.561D-02-0.455D-02-0.872D-01-0.210D+00 Coeff: 0.129D+01 Gap= 0.480 Goal= None Shift= 0.000 Gap= 0.480 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=2.14D-04 DE=-3.21D-06 OVMax= 6.50D-04 Cycle 8 Pass 1 IDiag 1: E= -262.713652442767 Delta-E= -0.000001118931 Rises=F Damp=F DIIS: error= 3.37D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -262.713652442767 IErMin= 8 ErrMin= 3.37D-05 ErrMax= 3.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-07 BMatP= 8.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-03 0.809D-03 0.607D-02 0.344D-01-0.193D-01-0.498D+00 Coeff-Com: 0.265D+00 0.121D+01 Coeff: -0.223D-03 0.809D-03 0.607D-02 0.344D-01-0.193D-01-0.498D+00 Coeff: 0.265D+00 0.121D+01 Gap= 0.480 Goal= None Shift= 0.000 Gap= 0.480 Goal= None Shift= 0.000 RMSDP=8.14D-06 MaxDP=1.68D-04 DE=-1.12D-06 OVMax= 4.85D-04 Cycle 9 Pass 1 IDiag 1: E= -262.713652785338 Delta-E= -0.000000342572 Rises=F Damp=F DIIS: error= 4.56D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -262.713652785338 IErMin= 9 ErrMin= 4.56D-06 ErrMax= 4.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-08 BMatP= 3.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.352D-04-0.277D-03-0.157D-02-0.300D-02 0.118D-01 0.647D-01 Coeff-Com: -0.746D-01-0.283D+00 0.129D+01 Coeff: 0.352D-04-0.277D-03-0.157D-02-0.300D-02 0.118D-01 0.647D-01 Coeff: -0.746D-01-0.283D+00 0.129D+01 Gap= 0.480 Goal= None Shift= 0.000 Gap= 0.480 Goal= None Shift= 0.000 RMSDP=1.60D-06 MaxDP=3.09D-05 DE=-3.43D-07 OVMax= 8.74D-05 Cycle 10 Pass 1 IDiag 1: E= -262.713652796082 Delta-E= -0.000000010744 Rises=F Damp=F DIIS: error= 1.65D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -262.713652796082 IErMin=10 ErrMin= 1.65D-06 ErrMax= 1.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-09 BMatP= 1.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.335D-04-0.157D-03-0.108D-02-0.411D-02 0.582D-02 0.663D-01 Coeff-Com: -0.286D-01-0.210D+00 0.314D+00 0.858D+00 Coeff: 0.335D-04-0.157D-03-0.108D-02-0.411D-02 0.582D-02 0.663D-01 Coeff: -0.286D-01-0.210D+00 0.314D+00 0.858D+00 Gap= 0.480 Goal= None Shift= 0.000 Gap= 0.480 Goal= None Shift= 0.000 RMSDP=3.05D-07 MaxDP=4.97D-06 DE=-1.07D-08 OVMax= 6.43D-06 Cycle 11 Pass 1 IDiag 1: E= -262.713652796600 Delta-E= -0.000000000518 Rises=F Damp=F DIIS: error= 5.06D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -262.713652796600 IErMin=11 ErrMin= 5.06D-07 ErrMax= 5.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-11 BMatP= 1.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-04 0.630D-04 0.428D-03 0.132D-02-0.242D-02-0.247D-01 Coeff-Com: 0.167D-01 0.718D-01-0.172D+00-0.319D+00 0.143D+01 Coeff: -0.117D-04 0.630D-04 0.428D-03 0.132D-02-0.242D-02-0.247D-01 Coeff: 0.167D-01 0.718D-01-0.172D+00-0.319D+00 0.143D+01 Gap= 0.480 Goal= None Shift= 0.000 Gap= 0.480 Goal= None Shift= 0.000 RMSDP=1.28D-07 MaxDP=1.91D-06 DE=-5.18D-10 OVMax= 4.77D-06 Cycle 12 Pass 1 IDiag 1: E= -262.713652796660 Delta-E= -0.000000000060 Rises=F Damp=F DIIS: error= 6.87D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -262.713652796660 IErMin=12 ErrMin= 6.87D-08 ErrMax= 6.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-12 BMatP= 7.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.267D-05-0.152D-04-0.101D-03-0.309D-03 0.656D-03 0.571D-02 Coeff-Com: -0.421D-02-0.174D-01 0.513D-01 0.540D-01-0.444D+00 0.135D+01 Coeff: 0.267D-05-0.152D-04-0.101D-03-0.309D-03 0.656D-03 0.571D-02 Coeff: -0.421D-02-0.174D-01 0.513D-01 0.540D-01-0.444D+00 0.135D+01 Gap= 0.480 Goal= None Shift= 0.000 Gap= 0.480 Goal= None Shift= 0.000 RMSDP=1.93D-08 MaxDP=3.63D-07 DE=-6.01D-11 OVMax= 6.38D-07 Cycle 13 Pass 1 IDiag 1: E= -262.713652796661 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.00D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -262.713652796661 IErMin=13 ErrMin= 1.00D-08 ErrMax= 1.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-14 BMatP= 2.63D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-06 0.122D-05 0.877D-05 0.212D-04-0.668D-04-0.419D-03 Coeff-Com: 0.394D-03 0.136D-02-0.522D-02-0.294D-02 0.543D-01-0.317D+00 Coeff-Com: 0.127D+01 Coeff: -0.208D-06 0.122D-05 0.877D-05 0.212D-04-0.668D-04-0.419D-03 Coeff: 0.394D-03 0.136D-02-0.522D-02-0.294D-02 0.543D-01-0.317D+00 Coeff: 0.127D+01 Gap= 0.480 Goal= None Shift= 0.000 Gap= 0.480 Goal= None Shift= 0.000 RMSDP=3.52D-09 MaxDP=5.01D-08 DE=-1.48D-12 OVMax= 1.34D-07 SCF Done: E(UHF) = -262.713652797 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0011 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 2.624194631982D+02 PE=-1.031928947216D+03 EE= 2.975442909994D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Thu Nov 5 20:37:58 2020, MaxMem= 16106127360 cpu: 8.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 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 1.07D-04 Largest core mixing into a valence orbital is 5.11D-05 Largest valence mixing into a core orbital is 1.07D-04 Largest core mixing into a valence orbital is 5.11D-05 Range of M.O.s used for correlation: 7 104 NBasis= 104 NAE= 21 NBE= 21 NFC= 6 NFV= 0 NROrb= 98 NOA= 15 NOB= 15 NVA= 83 NVB= 83 Leave Link 801 at Thu Nov 5 20:37:58 2020, MaxMem= 16106127360 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 16106127360 ITran=5 ISComp=1. Semi-Direct transformation. ModeAB= 4 MOrb= 98 LenV= 16105667490 LASXX= 12072271 LTotXX= 12072271 LenRXX= 35604472 LTotAB= 23532201 MaxLAS= 17516961 LenRXY= 0 NonZer= 47676743 LenScr= 72089600 LnRSAI= 34680044 LnScr1= 52625408 LExtra= 0 Total= 194999524 MaxDsk= -1 SrtSym= T ITran= 5 DoSDTr: NPSUse= 8 JobTyp=1 Pass 1: I= 1 to 98. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Begin second half transformation for I= 10. Begin second half transformation for I= 20. Begin second half transformation for I= 30. Begin second half transformation for I= 40. Begin second half transformation for I= 50. Begin second half transformation for I= 60. Begin second half transformation for I= 70. Begin second half transformation for I= 80. Begin second half transformation for I= 90. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 98 LenV= 16105667490 LASXX= 12072271 LTotXX= 12072271 LenRXX= 12072271 LTotAB= 0 MaxLAS= 17516961 LenRXY= 0 NonZer= 24144542 LenScr= 36765696 LnRSAI= 34680044 LnScr1= 52625408 LExtra= 0 Total= 136143419 MaxDsk= -1 SrtSym= T ITran= 5 DoSDTr: NPSUse= 8 JobTyp=2 Pass 1: I= 1 to 98. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Begin second half transformation for I= 10. Begin second half transformation for I= 20. Begin second half transformation for I= 30. Begin second half transformation for I= 40. Begin second half transformation for I= 50. Begin second half transformation for I= 60. Begin second half transformation for I= 70. Begin second half transformation for I= 80. Begin second half transformation for I= 90. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4202471513D-01 E2= -0.1124625019D+00 alpha-beta T2 = 0.2142197392D+00 E2= -0.6051324881D+00 beta-beta T2 = 0.4202471513D-01 E2= -0.1124625019D+00 ANorm= 0.1139416153D+01 E2 = -0.8300574918D+00 EUMP2 = -0.26354371028848D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.26271365280D+03 E(PMP2)= -0.26354371029D+03 Leave Link 804 at Thu Nov 5 20:38:06 2020, MaxMem= 16106127360 cpu: 60.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l916.exe) CIDS: MDV= 16106127360. Frozen-core window: NFC= 6 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=F. Using DO4UQ or CC4UQ for 2nd and later iterations. MP4(SDTQ) ========= E(PMP3)= -0.26356326501D+03 MP4(D)= -0.21764519D-01 MP4(S)= -0.83655564D-02 MP4(R+Q)= 0.22803319D-01 Time for triples= 580.07 seconds. MP4(T)= -0.42327664D-01 E3= -0.19554720D-01 EUMP3= -0.26356326501D+03 E4(DQ)= 0.10387994D-02 UMP4(DQ)= -0.26356222621D+03 E4(SDQ)= -0.73267571D-02 UMP4(SDQ)= -0.26357059177D+03 E4(SDTQ)= -0.49654421D-01 UMP4(SDTQ)= -0.26361291943D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: E(VAR1)= -0.26336807195D+03 E(CISD,4)= -0.26334581453D+03 Largest amplitude= 6.73D-02 S**2, projected HF & approx projected MPn energies after annihilation of unwanted spin states (see manual for definitions): spins (S**2,0) (S**2,1) PUHF PMP2 PMP3 PMP4 annihilated s+1 0.00000 0.00000 -262.713653 -263.543710 -263.563265 -263.612919 s+1,s+2 0.00000 0.00000 -262.713653 -263.543710 -263.563265 -263.612919 s+1 to s+3 0.00000 0.00000 -262.713653 -263.543710 -263.563265 -263.612919 s+1 to s+4 0.00000 0.00000 -262.713653 -263.543710 -263.563265 -263.612919 s+1 to s+5 0.00000 0.00000 -262.713653 s+1 to s+6 0.00000 0.00000 -262.713653 Leave Link 916 at Thu Nov 5 20:39:35 2020, MaxMem= 16106127360 cpu: 706.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l915.exe) UMP5: MDV=**********. Frozen-core window: NFC= 6 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 MP5 === Saving the triples amplitudes on disk, using 973326060 words of disk space. Time for triples= 3298.61 seconds. Disk space used for TT scratch files : 1929781125 words E5TTaaa = 0.94476671D-05 E5TTaab = -0.13524814D-02 E5TTabb = -0.13524814D-02 E5TTbbb = 0.94476671D-05 E5TT = -0.26860674D-02 E5TQ2 = 0.10497723D-01 EQQ2 = -0.62885481D-02 EMP5QQ(I) = 0.17693542720D-02 Time for triples= 3770.40 seconds. EMP5DT = 0.48738603331D-02 EMP5(ST+TQ(I)) = 0.36492970898D-02 EMP5DQ = 0.24855382693D-02 EMP5DD = -0.45008776373D-02 EMP5SS = -0.19193474091D-02 EMP5SD = 0.13945321662D-02 DEMP5 = 0.92754642823D-02 MP5 = -0.26360364396D+03 Pade Approximates from MP energies [1,0] = -0.26356373680D+03 [1,1] = -0.26353100627D+03 [2,1] = -0.26360764125D+03 Leave Link 915 at Thu Nov 5 22:53:49 2020, MaxMem= 16106127360 cpu: 61038.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) Beta Orbitals: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -15.57598 -15.57596 -11.31693 -11.30233 -11.30232 Alpha occ. eigenvalues -- -11.25268 -1.31298 -1.19585 -1.07562 -0.89453 Alpha occ. eigenvalues -- -0.88999 -0.73741 -0.69908 -0.65019 -0.59354 Alpha occ. eigenvalues -- -0.58409 -0.57365 -0.47057 -0.41854 -0.41258 Alpha occ. eigenvalues -- -0.37562 Alpha virt. eigenvalues -- 0.10404 0.11839 0.18598 0.22188 0.23113 Alpha virt. eigenvalues -- 0.24770 0.32782 0.38097 0.38122 0.46976 Alpha virt. eigenvalues -- 0.49427 0.50857 0.53769 0.64679 0.65244 Alpha virt. eigenvalues -- 0.69416 0.71501 0.71556 0.72541 0.72795 Alpha virt. eigenvalues -- 0.74373 0.81420 0.81921 0.83159 0.91803 Alpha virt. eigenvalues -- 0.94734 0.94935 0.97837 1.05910 1.06760 Alpha virt. eigenvalues -- 1.07336 1.08958 1.14299 1.15436 1.18869 Alpha virt. eigenvalues -- 1.18877 1.23059 1.25217 1.29692 1.30073 Alpha virt. eigenvalues -- 1.30440 1.36956 1.41331 1.51473 1.52254 Alpha virt. eigenvalues -- 1.56029 1.68204 1.72268 1.76127 1.76428 Alpha virt. eigenvalues -- 1.81504 1.81623 1.90165 1.90472 1.93010 Alpha virt. eigenvalues -- 1.93550 1.98890 1.98964 2.04510 2.10375 Alpha virt. eigenvalues -- 2.14145 2.14887 2.25120 2.26534 2.30938 Alpha virt. eigenvalues -- 2.40506 2.45804 2.47155 2.49624 2.51158 Alpha virt. eigenvalues -- 2.57249 2.67824 2.74661 2.80796 2.88872 Alpha virt. eigenvalues -- 2.89724 3.02272 3.06779 3.13412 3.21299 Alpha virt. eigenvalues -- 3.27569 3.30007 3.77174 Beta occ. eigenvalues -- -15.57598 -15.57596 -11.31693 -11.30233 -11.30232 Beta occ. eigenvalues -- -11.25268 -1.31298 -1.19585 -1.07562 -0.89453 Beta occ. eigenvalues -- -0.88999 -0.73741 -0.69908 -0.65019 -0.59354 Beta occ. eigenvalues -- -0.58409 -0.57365 -0.47057 -0.41854 -0.41258 Beta occ. eigenvalues -- -0.37562 Beta virt. eigenvalues -- 0.10404 0.11839 0.18598 0.22188 0.23113 Beta virt. eigenvalues -- 0.24770 0.32782 0.38097 0.38122 0.46976 Beta virt. eigenvalues -- 0.49427 0.50857 0.53769 0.64679 0.65244 Beta virt. eigenvalues -- 0.69416 0.71501 0.71556 0.72541 0.72795 Beta virt. eigenvalues -- 0.74373 0.81420 0.81921 0.83159 0.91803 Beta virt. eigenvalues -- 0.94734 0.94935 0.97837 1.05910 1.06760 Beta virt. eigenvalues -- 1.07336 1.08958 1.14299 1.15436 1.18869 Beta virt. eigenvalues -- 1.18877 1.23059 1.25217 1.29692 1.30073 Beta virt. eigenvalues -- 1.30440 1.36956 1.41331 1.51473 1.52254 Beta virt. eigenvalues -- 1.56029 1.68204 1.72268 1.76127 1.76428 Beta virt. eigenvalues -- 1.81504 1.81623 1.90165 1.90472 1.93010 Beta virt. eigenvalues -- 1.93550 1.98890 1.98964 2.04510 2.10375 Beta virt. eigenvalues -- 2.14145 2.14887 2.25120 2.26534 2.30938 Beta virt. eigenvalues -- 2.40506 2.45804 2.47155 2.49624 2.51158 Beta virt. eigenvalues -- 2.57249 2.67824 2.74661 2.80796 2.88872 Beta virt. eigenvalues -- 2.89724 3.02272 3.06779 3.13412 3.21299 Beta virt. eigenvalues -- 3.27569 3.30007 3.77174 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (B2)--O (A1)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -15.57598 -15.57596 -11.31693 -11.30233 -11.30232 1 1 C 1S 0.00000 0.00016 0.99727 0.00040 0.00000 2 2S 0.00000 0.00033 0.01775 0.00004 0.00000 3 3S 0.00000 0.00342 -0.00268 0.00193 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY -0.00003 0.00000 0.00000 0.00000 0.00002 6 4PZ 0.00000 0.00000 0.00055 0.00008 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00147 0.00000 0.00000 0.00000 -0.00102 9 5PZ 0.00000 0.00198 0.00077 0.00251 0.00000 10 6D 0 0.00000 0.00043 0.00021 0.00010 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 -0.00059 0.00000 0.00000 0.00000 0.00019 13 6D+2 0.00000 0.00058 -0.00092 -0.00019 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 0.00003 -0.00009 0.01715 0.00000 16 2S 0.00000 0.00012 0.00049 0.00009 0.00000 17 3S 0.00000 -0.00341 -0.00665 0.00031 0.00000 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY -0.00017 0.00000 0.00000 0.00000 -0.00018 20 4PZ 0.00000 0.00011 0.00000 -0.00001 0.00000 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00116 0.00000 0.00000 0.00000 0.00354 23 5PZ 0.00000 0.00274 0.00380 0.00109 0.00000 24 6D 0 0.00000 -0.00018 -0.00002 -0.00033 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00021 0.00000 0.00000 0.00000 0.00006 27 6D+2 0.00000 -0.00015 0.00019 0.00048 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.00007 0.00006 -0.00034 0.70505 0.70519 30 2S 0.00011 0.00004 -0.00008 0.01266 0.01272 31 3S 0.00097 0.00402 0.00445 -0.00233 -0.00538 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY -0.00001 0.00003 -0.00004 -0.00003 0.00008 34 4PZ 0.00006 0.00001 -0.00012 -0.00035 -0.00035 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY -0.00057 -0.00160 -0.00320 -0.00022 0.00138 37 5PZ -0.00172 -0.00137 -0.00083 -0.00100 -0.00240 38 6D 0 -0.00043 -0.00048 0.00021 0.00032 0.00035 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00003 0.00015 0.00005 0.00000 0.00000 41 6D+2 -0.00009 -0.00018 -0.00012 -0.00059 -0.00038 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S -0.00007 0.00006 -0.00034 0.70505 -0.70519 44 2S -0.00011 0.00004 -0.00008 0.01266 -0.01272 45 3S -0.00097 0.00402 0.00445 -0.00233 0.00538 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY -0.00001 -0.00003 0.00004 0.00003 0.00008 48 4PZ -0.00006 0.00001 -0.00012 -0.00035 0.00035 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY -0.00057 0.00160 0.00320 0.00022 0.00138 51 5PZ 0.00172 -0.00137 -0.00083 -0.00100 0.00240 52 6D 0 0.00043 -0.00048 0.00021 0.00032 -0.00035 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.00003 -0.00015 -0.00005 0.00000 0.00000 55 6D+2 0.00009 -0.00018 -0.00012 -0.00059 0.00038 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.70520 0.70522 -0.00022 -0.00014 -0.00018 58 2S 0.01215 0.01229 0.00067 0.00060 0.00029 59 3S -0.00604 -0.00723 -0.00329 -0.00304 -0.00103 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY -0.00137 -0.00126 -0.00013 0.00003 0.00006 62 4PZ 0.00082 0.00084 -0.00005 0.00010 0.00013 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00131 0.00196 0.00186 0.00082 -0.00045 65 5PZ -0.00074 -0.00158 -0.00045 -0.00119 -0.00150 66 6D 0 0.00004 0.00025 -0.00020 -0.00020 -0.00022 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00003 0.00019 -0.00012 -0.00005 -0.00002 69 6D+2 -0.00019 -0.00014 0.00031 0.00019 0.00015 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S -0.70520 0.70522 -0.00022 -0.00014 0.00018 72 2S -0.01215 0.01229 0.00067 0.00060 -0.00029 73 3S 0.00604 -0.00723 -0.00329 -0.00304 0.00103 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY -0.00137 0.00126 0.00013 -0.00003 0.00006 76 4PZ -0.00082 0.00084 -0.00005 0.00010 -0.00013 77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 5PY 0.00131 -0.00196 -0.00186 -0.00082 -0.00045 79 5PZ 0.00074 -0.00158 -0.00045 -0.00119 0.00150 80 6D 0 -0.00004 0.00025 -0.00020 -0.00020 0.00022 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00003 -0.00019 0.00012 0.00005 -0.00002 83 6D+2 0.00019 -0.00014 0.00031 0.00019 -0.00015 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 -0.00024 -0.00036 0.00024 0.00000 86 2S 0.00000 0.00040 0.00119 0.00079 0.00000 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY -0.00027 0.00000 0.00000 0.00000 0.00006 89 3PZ 0.00000 -0.00018 -0.00040 -0.00008 0.00000 90 8 H 1S 0.00000 -0.00011 -0.00010 0.00004 0.00000 91 2S 0.00000 -0.00078 -0.00105 -0.00021 0.00000 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY -0.00012 0.00000 0.00000 0.00000 -0.00006 94 3PZ 0.00000 -0.00008 -0.00006 -0.00027 0.00000 95 9 H 1S 0.00002 -0.00018 0.00016 -0.00036 -0.00018 96 2S 0.00039 0.00040 0.00086 0.00094 0.00076 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.00002 0.00008 0.00012 0.00031 0.00022 99 3PZ 0.00018 0.00017 -0.00001 0.00027 0.00029 100 10 H 1S -0.00002 -0.00018 0.00016 -0.00036 0.00018 101 2S -0.00039 0.00040 0.00086 0.00094 -0.00076 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY -0.00002 -0.00008 -0.00012 -0.00031 0.00022 104 3PZ -0.00018 0.00017 -0.00001 0.00027 -0.00029 6 7 8 9 10 (A1)--O (A1)--O (B2)--O (A1)--O (B2)--O Eigenvalues -- -11.25268 -1.31298 -1.19585 -1.07562 -0.89453 1 1 C 1S 0.00016 -0.10389 0.00000 0.09052 0.00000 2 2S 0.00004 0.20829 0.00000 -0.18639 0.00000 3 3S 0.00064 0.06205 0.00000 -0.11590 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.17247 0.00000 -0.22546 6 4PZ 0.00000 0.08782 0.00000 -0.02021 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.01671 0.00000 -0.02208 9 5PZ 0.00042 0.00281 0.00000 -0.03914 0.00000 10 6D 0 0.00007 -0.00311 0.00000 0.00709 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.03301 0.00000 -0.02087 13 6D+2 -0.00007 -0.01761 0.00000 0.01475 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.99710 -0.04405 0.00000 -0.14614 0.00000 16 2S 0.01862 0.08419 0.00000 0.28407 0.00000 17 3S -0.01064 0.08712 0.00000 0.16231 0.00000 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.05625 0.00000 0.20577 20 4PZ -0.00003 -0.04597 0.00000 -0.06018 0.00000 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 -0.00255 0.00000 0.04873 23 5PZ 0.00251 -0.04363 0.00000 -0.02016 0.00000 24 6D 0 0.00050 0.00208 0.00000 -0.00400 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 -0.01469 0.00000 -0.01900 27 6D+2 -0.00039 -0.00593 0.00000 -0.01565 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S -0.01246 -0.06838 -0.08004 -0.08714 -0.10901 30 2S -0.00053 0.13819 0.15775 0.17724 0.22919 31 3S 0.00344 0.01584 0.08854 0.11311 0.16532 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY 0.00004 -0.03342 -0.00018 -0.07950 0.01592 34 4PZ -0.00007 -0.06929 -0.10079 0.07316 0.08136 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY -0.00182 0.01462 -0.01783 -0.03528 -0.01984 37 5PZ 0.00007 0.00593 -0.00668 0.01781 0.02661 38 6D 0 -0.00004 0.01447 0.02195 -0.00597 0.00101 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00003 0.00093 0.00166 -0.01409 -0.00859 41 6D+2 0.00036 -0.00100 0.00173 -0.01237 -0.00602 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S -0.01246 -0.06838 0.08004 -0.08714 0.10901 44 2S -0.00053 0.13819 -0.15775 0.17724 -0.22919 45 3S 0.00344 0.01584 -0.08854 0.11311 -0.16532 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY -0.00004 0.03342 -0.00018 0.07950 0.01592 48 4PZ -0.00007 -0.06929 0.10079 0.07316 -0.08136 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY 0.00182 -0.01462 -0.01783 0.03528 -0.01984 51 5PZ 0.00007 0.00593 0.00668 0.01781 -0.02661 52 6D 0 -0.00004 0.01447 -0.02195 -0.00597 -0.00101 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 -0.00003 -0.00093 0.00166 0.01409 -0.00859 55 6D+2 0.00036 -0.00100 -0.00173 -0.01237 0.00602 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.00002 -0.11346 -0.13103 0.03918 0.05512 58 2S 0.00012 0.22597 0.26760 -0.08325 -0.11913 59 3S -0.00096 0.22316 0.24502 -0.06639 -0.13523 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY -0.00001 -0.07938 -0.04142 0.05684 0.07703 62 4PZ 0.00000 0.03675 0.06009 0.08024 0.13084 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00040 -0.03719 -0.01193 0.02049 0.03412 65 5PZ -0.00017 0.02190 0.02169 0.03248 0.06547 66 6D 0 0.00004 0.00366 0.01109 0.00918 0.00911 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 -0.00004 0.00211 0.00213 -0.00816 -0.00872 69 6D+2 -0.00003 -0.00984 -0.00378 0.00710 0.00582 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00002 -0.11346 0.13103 0.03918 -0.05512 72 2S 0.00012 0.22597 -0.26760 -0.08325 0.11913 73 3S -0.00096 0.22316 -0.24502 -0.06639 0.13523 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00001 0.07938 -0.04142 -0.05684 0.07703 76 4PZ 0.00000 0.03675 -0.06009 0.08024 -0.13084 77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 5PY -0.00040 0.03719 -0.01193 -0.02049 0.03412 79 5PZ -0.00017 0.02190 -0.02169 0.03248 -0.06547 80 6D 0 0.00004 0.00366 -0.01109 0.00918 -0.00911 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00004 -0.00211 0.00213 0.00816 -0.00872 83 6D+2 -0.00003 -0.00984 0.00378 0.00710 -0.00582 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S -0.00002 0.04373 0.00000 -0.07702 0.00000 86 2S 0.00008 -0.00028 0.00000 -0.01822 0.00000 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00587 0.00000 -0.00408 89 3PZ -0.00004 0.00921 0.00000 -0.01095 0.00000 90 8 H 1S -0.00061 0.01684 0.00000 0.10763 0.00000 91 2S 0.00062 0.01087 0.00000 0.00843 0.00000 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00315 0.00000 0.00417 94 3PZ 0.00057 -0.00247 0.00000 -0.01715 0.00000 95 9 H 1S 0.00015 0.02738 0.04679 0.06400 0.15576 96 2S 0.00044 -0.00574 0.00583 0.00933 0.02594 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.00012 -0.00488 -0.00585 -0.00972 -0.01731 99 3PZ -0.00008 -0.00452 -0.00664 -0.00154 -0.00680 100 10 H 1S 0.00015 0.02738 -0.04679 0.06400 -0.15576 101 2S 0.00044 -0.00574 -0.00583 0.00933 -0.02594 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00012 0.00488 -0.00585 0.00972 -0.01731 104 3PZ -0.00008 -0.00452 0.00664 -0.00154 0.00680 11 12 13 14 15 (A1)--O (A1)--O (B2)--O (A1)--O (B2)--O Eigenvalues -- -0.88999 -0.73741 -0.69908 -0.65019 -0.59354 1 1 C 1S -0.11010 0.03082 0.00000 0.03515 0.00000 2 2S 0.23856 -0.06357 0.00000 -0.07931 0.00000 3 3S 0.16890 -0.07991 0.00000 -0.04842 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.27067 0.00000 0.04438 6 4PZ -0.05725 0.22383 0.00000 0.16573 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.04449 0.00000 0.03977 9 5PZ 0.01546 0.06507 0.00000 0.07833 0.00000 10 6D 0 -0.00366 0.00725 0.00000 -0.01755 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.01116 0.00000 -0.01478 13 6D+2 -0.01034 -0.00326 0.00000 -0.01317 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S -0.09974 -0.01553 0.00000 -0.04028 0.00000 16 2S 0.19568 0.03618 0.00000 0.07701 0.00000 17 3S 0.22423 0.04505 0.00000 0.08656 0.00000 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.26365 0.00000 -0.23161 20 4PZ 0.02949 -0.14711 0.00000 0.35924 0.00000 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.11226 0.00000 -0.06319 23 5PZ -0.03856 -0.06670 0.00000 0.13173 0.00000 24 6D 0 -0.00287 0.00772 0.00000 0.01969 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 -0.01214 0.00000 0.02825 27 6D+2 -0.00802 0.00281 0.00000 0.01392 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.03994 0.03155 -0.01367 0.04706 0.01795 30 2S -0.08380 -0.06187 0.02787 -0.10748 -0.04695 31 3S -0.09732 -0.08801 0.01950 -0.08670 -0.04490 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY -0.11580 -0.21775 -0.09855 0.05356 0.30608 34 4PZ 0.16235 -0.08438 0.26440 -0.05753 0.08993 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY 0.01393 -0.05660 -0.01374 0.01576 0.12458 37 5PZ 0.04404 -0.03067 0.05886 -0.01465 0.02780 38 6D 0 -0.01834 0.00119 -0.01339 0.02188 -0.01540 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 -0.00467 0.00293 -0.00171 -0.00956 0.01082 41 6D+2 -0.00570 -0.00346 -0.00527 0.01129 -0.00474 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S 0.03994 0.03155 0.01367 0.04706 -0.01795 44 2S -0.08380 -0.06187 -0.02787 -0.10748 0.04695 45 3S -0.09732 -0.08801 -0.01950 -0.08670 0.04490 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY 0.11580 0.21775 -0.09855 -0.05356 0.30608 48 4PZ 0.16235 -0.08438 -0.26440 -0.05753 -0.08993 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY -0.01393 0.05660 -0.01374 -0.01576 0.12458 51 5PZ 0.04404 -0.03067 -0.05886 -0.01465 -0.02780 52 6D 0 -0.01834 0.00119 0.01339 0.02188 0.01540 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.00467 -0.00293 -0.00171 0.00956 0.01082 55 6D+2 -0.00570 -0.00346 0.00527 0.01129 0.00474 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.03951 0.00624 0.00713 -0.04713 -0.01095 58 2S -0.08634 -0.01473 -0.01626 0.10464 0.02977 59 3S -0.08778 -0.02957 -0.01349 0.12898 0.04080 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY -0.11055 -0.12071 -0.14345 0.03020 0.10470 62 4PZ -0.17066 0.06078 -0.23452 -0.02180 -0.14933 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY -0.04882 -0.06617 -0.07165 0.03435 0.07243 65 5PZ -0.06414 0.03215 -0.11486 -0.01794 -0.07717 66 6D 0 -0.01432 -0.00486 -0.01411 -0.00659 -0.00434 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00562 -0.01320 0.00903 -0.00131 0.01842 69 6D+2 -0.00760 -0.00625 -0.00838 0.00032 0.00211 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.03951 0.00624 -0.00713 -0.04713 0.01095 72 2S -0.08634 -0.01473 0.01626 0.10464 -0.02977 73 3S -0.08778 -0.02957 0.01349 0.12898 -0.04080 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY 0.11055 0.12071 -0.14345 -0.03020 0.10470 76 4PZ -0.17066 0.06078 0.23452 -0.02180 0.14933 77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 5PY 0.04882 0.06617 -0.07165 -0.03435 0.07243 79 5PZ -0.06414 0.03215 0.11486 -0.01794 0.07717 80 6D 0 -0.01432 -0.00486 0.01411 -0.00659 0.00434 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 -0.00562 0.01320 0.00903 0.00131 0.01842 83 6D+2 -0.00760 -0.00625 0.00838 0.00032 -0.00211 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.15993 -0.19648 0.00000 -0.18420 0.00000 86 2S 0.03034 -0.04152 0.00000 -0.04208 0.00000 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00326 0.00000 -0.00203 89 3PZ 0.01803 -0.01947 0.00000 -0.01357 0.00000 90 8 H 1S 0.13244 -0.08316 0.00000 0.35517 0.00000 91 2S 0.03085 -0.01142 0.00000 0.11387 0.00000 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00390 0.00000 -0.00846 94 3PZ -0.01647 0.00675 0.00000 -0.02643 0.00000 95 9 H 1S -0.06430 -0.20778 0.04623 -0.05901 0.24136 96 2S -0.02227 -0.04848 0.00730 -0.01980 0.08654 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00453 0.01743 -0.00630 0.00530 -0.01425 99 3PZ 0.00628 0.00838 0.00213 -0.00144 -0.00645 100 10 H 1S -0.06430 -0.20778 -0.04623 -0.05901 -0.24136 101 2S -0.02227 -0.04848 -0.00730 -0.01980 -0.08654 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY -0.00453 -0.01743 -0.00630 -0.00530 -0.01425 104 3PZ 0.00628 0.00838 -0.00213 -0.00144 0.00645 16 17 18 19 20 (A1)--O (B1)--O (A1)--O (A2)--O (B2)--O Eigenvalues -- -0.58409 -0.57365 -0.47057 -0.41854 -0.41258 1 1 C 1S -0.03001 0.00000 -0.03932 0.00000 0.00000 2 2S 0.08371 0.00000 0.09763 0.00000 0.00000 3 3S 0.06226 0.00000 0.05327 0.00000 0.00000 4 4PX 0.00000 0.24028 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 -0.20535 6 4PZ 0.33326 0.00000 -0.08644 0.00000 0.00000 7 5PX 0.00000 0.13507 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.02564 9 5PZ 0.12530 0.00000 -0.07766 0.00000 0.00000 10 6D 0 -0.01124 0.00000 0.04598 0.00000 0.00000 11 6D+1 0.00000 0.02395 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.03538 13 6D+2 -0.01326 0.00000 0.02778 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.04139 0.00000 15 2 C 1S 0.03610 0.00000 0.02529 0.00000 0.00000 16 2S -0.07447 0.00000 -0.05984 0.00000 0.00000 17 3S -0.10706 0.00000 -0.06635 0.00000 0.00000 18 4PX 0.00000 0.16985 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.18960 20 4PZ 0.01862 0.00000 0.19004 0.00000 0.00000 21 5PX 0.00000 0.09578 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.18319 23 5PZ 0.00641 0.00000 0.04478 0.00000 0.00000 24 6D 0 -0.01858 0.00000 0.01733 0.00000 0.00000 25 6D+1 0.00000 -0.01438 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01023 27 6D+2 -0.01164 0.00000 0.00881 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.02356 0.00000 29 3 C 1S -0.01413 0.00000 -0.01389 0.00000 0.01191 30 2S 0.02423 0.00000 0.03770 0.00000 -0.03017 31 3S 0.02104 0.00000 -0.01762 0.00000 -0.04791 32 4PX 0.00000 0.19517 0.00000 0.24286 0.00000 33 4PY 0.13509 0.00000 0.06087 0.00000 -0.11393 34 4PZ 0.14849 0.00000 -0.17865 0.00000 0.08111 35 5PX 0.00000 0.10958 0.00000 0.18007 0.00000 36 5PY 0.04584 0.00000 0.02469 0.00000 -0.04166 37 5PZ 0.08141 0.00000 -0.01886 0.00000 -0.06653 38 6D 0 -0.01335 0.00000 0.01514 0.00000 0.00301 39 6D+1 0.00000 -0.01500 0.00000 -0.02598 0.00000 40 6D-1 0.02774 0.00000 0.01629 0.00000 -0.03449 41 6D+2 -0.00603 0.00000 0.00673 0.00000 0.00337 42 6D-2 0.00000 -0.01381 0.00000 -0.00317 0.00000 43 4 C 1S -0.01413 0.00000 -0.01389 0.00000 -0.01191 44 2S 0.02423 0.00000 0.03770 0.00000 0.03017 45 3S 0.02104 0.00000 -0.01762 0.00000 0.04791 46 4PX 0.00000 0.19517 0.00000 -0.24286 0.00000 47 4PY -0.13509 0.00000 -0.06087 0.00000 -0.11393 48 4PZ 0.14849 0.00000 -0.17865 0.00000 -0.08111 49 5PX 0.00000 0.10958 0.00000 -0.18007 0.00000 50 5PY -0.04584 0.00000 -0.02469 0.00000 -0.04166 51 5PZ 0.08141 0.00000 -0.01886 0.00000 0.06653 52 6D 0 -0.01335 0.00000 0.01514 0.00000 -0.00301 53 6D+1 0.00000 -0.01500 0.00000 0.02598 0.00000 54 6D-1 -0.02774 0.00000 -0.01629 0.00000 -0.03449 55 6D+2 -0.00603 0.00000 0.00673 0.00000 -0.00337 56 6D-2 0.00000 0.01381 0.00000 -0.00317 0.00000 57 5 N 1S 0.02874 0.00000 0.05582 0.00000 -0.03813 58 2S -0.06611 0.00000 -0.12831 0.00000 0.09455 59 3S -0.08758 0.00000 -0.18266 0.00000 0.10256 60 4PX 0.00000 0.25293 0.00000 0.31981 0.00000 61 4PY -0.21375 0.00000 -0.17607 0.00000 0.35623 62 4PZ -0.07083 0.00000 0.27317 0.00000 -0.13340 63 5PX 0.00000 0.16535 0.00000 0.25384 0.00000 64 5PY -0.12076 0.00000 -0.16112 0.00000 0.28487 65 5PZ -0.00657 0.00000 0.20415 0.00000 -0.11923 66 6D 0 -0.01595 0.00000 0.01166 0.00000 -0.00076 67 6D+1 0.00000 0.00983 0.00000 0.01848 0.00000 68 6D-1 0.00242 0.00000 -0.00673 0.00000 0.00231 69 6D+2 -0.01454 0.00000 -0.00659 0.00000 0.01441 70 6D-2 0.00000 -0.01905 0.00000 -0.01302 0.00000 71 6 N 1S 0.02874 0.00000 0.05582 0.00000 0.03813 72 2S -0.06611 0.00000 -0.12831 0.00000 -0.09455 73 3S -0.08758 0.00000 -0.18266 0.00000 -0.10256 74 4PX 0.00000 0.25293 0.00000 -0.31981 0.00000 75 4PY 0.21375 0.00000 0.17607 0.00000 0.35623 76 4PZ -0.07083 0.00000 0.27317 0.00000 0.13340 77 5PX 0.00000 0.16535 0.00000 -0.25384 0.00000 78 5PY 0.12076 0.00000 0.16112 0.00000 0.28487 79 5PZ -0.00657 0.00000 0.20415 0.00000 0.11923 80 6D 0 -0.01595 0.00000 0.01166 0.00000 0.00076 81 6D+1 0.00000 0.00983 0.00000 -0.01848 0.00000 82 6D-1 -0.00242 0.00000 0.00673 0.00000 0.00231 83 6D+2 -0.01454 0.00000 -0.00659 0.00000 -0.01441 84 6D-2 0.00000 0.01905 0.00000 -0.01302 0.00000 85 7 H 1S -0.22962 0.00000 0.19109 0.00000 0.00000 86 2S -0.08218 0.00000 0.06257 0.00000 0.00000 87 3PX 0.00000 0.00781 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00000 -0.00893 89 3PZ -0.01555 0.00000 0.00851 0.00000 0.00000 90 8 H 1S -0.04182 0.00000 0.16294 0.00000 0.00000 91 2S -0.01995 0.00000 0.10432 0.00000 0.00000 92 3PX 0.00000 0.00546 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00433 94 3PZ 0.00184 0.00000 -0.00662 0.00000 0.00000 95 9 H 1S 0.19244 0.00000 0.00551 0.00000 -0.11890 96 2S 0.06874 0.00000 -0.01145 0.00000 -0.05000 97 3PX 0.00000 0.00647 0.00000 0.00799 0.00000 98 3PY -0.01032 0.00000 0.00326 0.00000 0.00115 99 3PZ -0.00466 0.00000 -0.00604 0.00000 0.00714 100 10 H 1S 0.19244 0.00000 0.00551 0.00000 0.11890 101 2S 0.06874 0.00000 -0.01145 0.00000 0.05000 102 3PX 0.00000 0.00647 0.00000 -0.00799 0.00000 103 3PY 0.01032 0.00000 -0.00326 0.00000 0.00115 104 3PZ -0.00466 0.00000 -0.00604 0.00000 -0.00714 21 22 23 24 25 (B1)--O (A2)--V (B1)--V (A1)--V (B2)--V Eigenvalues -- -0.37562 0.10404 0.11839 0.18598 0.22188 1 1 C 1S 0.00000 0.00000 0.00000 0.02505 0.00000 2 2S 0.00000 0.00000 0.00000 -0.03591 0.00000 3 3S 0.00000 0.00000 0.00000 -0.25922 0.00000 4 4PX -0.27551 0.00000 0.36668 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 -0.04804 6 4PZ 0.00000 0.00000 0.00000 0.01306 0.00000 7 5PX -0.21506 0.00000 0.54094 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.06177 9 5PZ 0.00000 0.00000 0.00000 -0.00371 0.00000 10 6D 0 0.00000 0.00000 0.00000 0.00113 0.00000 11 6D+1 -0.01465 0.00000 -0.01077 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01223 13 6D+2 0.00000 0.00000 0.00000 0.00424 0.00000 14 6D-2 0.00000 -0.04401 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 0.00000 0.00000 0.04662 0.00000 16 2S 0.00000 0.00000 0.00000 -0.04286 0.00000 17 3S 0.00000 0.00000 0.00000 -0.97134 0.00000 18 4PX 0.36576 0.00000 0.29260 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.02560 20 4PZ 0.00000 0.00000 0.00000 -0.17709 0.00000 21 5PX 0.29971 0.00000 0.58074 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.36359 23 5PZ 0.00000 0.00000 0.00000 -0.71632 0.00000 24 6D 0 0.00000 0.00000 0.00000 -0.00276 0.00000 25 6D+1 -0.01797 0.00000 0.01014 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00389 27 6D+2 0.00000 0.00000 0.00000 0.00605 0.00000 28 6D-2 0.00000 0.04612 0.00000 0.00000 0.00000 29 3 C 1S 0.00000 0.00000 0.00000 0.03927 0.05442 30 2S 0.00000 0.00000 0.00000 -0.03958 -0.06581 31 3S 0.00000 0.00000 0.00000 -0.81614 -1.22129 32 4PX 0.18343 0.31495 -0.17631 0.00000 0.00000 33 4PY 0.00000 0.00000 0.00000 -0.11434 -0.14931 34 4PZ 0.00000 0.00000 0.00000 -0.06043 -0.06440 35 5PX 0.12233 0.48836 -0.34449 0.00000 0.00000 36 5PY 0.00000 0.00000 0.00000 -0.36316 -0.83309 37 5PZ 0.00000 0.00000 0.00000 -0.12646 -0.50625 38 6D 0 0.00000 0.00000 0.00000 -0.00889 0.01106 39 6D+1 0.02224 0.02256 0.03090 0.00000 0.00000 40 6D-1 0.00000 0.00000 0.00000 0.00315 -0.00958 41 6D+2 0.00000 0.00000 0.00000 0.00546 0.01216 42 6D-2 -0.02152 -0.00045 -0.02089 0.00000 0.00000 43 4 C 1S 0.00000 0.00000 0.00000 0.03927 -0.05442 44 2S 0.00000 0.00000 0.00000 -0.03958 0.06581 45 3S 0.00000 0.00000 0.00000 -0.81614 1.22129 46 4PX 0.18343 -0.31495 -0.17631 0.00000 0.00000 47 4PY 0.00000 0.00000 0.00000 0.11434 -0.14931 48 4PZ 0.00000 0.00000 0.00000 -0.06043 0.06440 49 5PX 0.12233 -0.48836 -0.34449 0.00000 0.00000 50 5PY 0.00000 0.00000 0.00000 0.36316 -0.83309 51 5PZ 0.00000 0.00000 0.00000 -0.12646 0.50625 52 6D 0 0.00000 0.00000 0.00000 -0.00889 -0.01106 53 6D+1 0.02224 -0.02256 0.03090 0.00000 0.00000 54 6D-1 0.00000 0.00000 0.00000 -0.00315 -0.00958 55 6D+2 0.00000 0.00000 0.00000 0.00546 -0.01216 56 6D-2 0.02152 -0.00045 0.02089 0.00000 0.00000 57 5 N 1S 0.00000 0.00000 0.00000 0.00227 -0.00786 58 2S 0.00000 0.00000 0.00000 -0.01305 0.02894 59 3S 0.00000 0.00000 0.00000 0.05311 -0.06479 60 4PX -0.15322 -0.25801 -0.15498 0.00000 0.00000 61 4PY 0.00000 0.00000 0.00000 0.01319 -0.01287 62 4PZ 0.00000 0.00000 0.00000 -0.02492 0.03145 63 5PX -0.12388 -0.38495 -0.21096 0.00000 0.00000 64 5PY 0.00000 0.00000 0.00000 0.06743 0.08357 65 5PZ 0.00000 0.00000 0.00000 -0.01591 0.01368 66 6D 0 0.00000 0.00000 0.00000 -0.00174 -0.00446 67 6D+1 0.01037 0.01150 -0.02430 0.00000 0.00000 68 6D-1 0.00000 0.00000 0.00000 -0.00653 -0.00680 69 6D+2 0.00000 0.00000 0.00000 0.00097 0.00066 70 6D-2 0.01669 0.01172 -0.01357 0.00000 0.00000 71 6 N 1S 0.00000 0.00000 0.00000 0.00227 0.00786 72 2S 0.00000 0.00000 0.00000 -0.01305 -0.02894 73 3S 0.00000 0.00000 0.00000 0.05311 0.06479 74 4PX -0.15322 0.25801 -0.15498 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 -0.01319 -0.01287 76 4PZ 0.00000 0.00000 0.00000 -0.02492 -0.03145 77 5PX -0.12388 0.38495 -0.21096 0.00000 0.00000 78 5PY 0.00000 0.00000 0.00000 -0.06743 0.08357 79 5PZ 0.00000 0.00000 0.00000 -0.01591 -0.01368 80 6D 0 0.00000 0.00000 0.00000 -0.00174 0.00446 81 6D+1 0.01037 -0.01150 -0.02430 0.00000 0.00000 82 6D-1 0.00000 0.00000 0.00000 0.00653 -0.00680 83 6D+2 0.00000 0.00000 0.00000 0.00097 -0.00066 84 6D-2 -0.01669 0.01172 0.01357 0.00000 0.00000 85 7 H 1S 0.00000 0.00000 0.00000 0.00388 0.00000 86 2S 0.00000 0.00000 0.00000 0.22881 0.00000 87 3PX -0.00864 0.00000 0.01990 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00000 -0.00365 89 3PZ 0.00000 0.00000 0.00000 0.00154 0.00000 90 8 H 1S 0.00000 0.00000 0.00000 0.02410 0.00000 91 2S 0.00000 0.00000 0.00000 1.46726 0.00000 92 3PX 0.01351 0.00000 0.01524 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00242 94 3PZ 0.00000 0.00000 0.00000 -0.01836 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.02289 0.00526 96 2S 0.00000 0.00000 0.00000 1.01443 1.75412 97 3PX 0.00668 0.01738 -0.00805 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 -0.01109 -0.02332 99 3PZ 0.00000 0.00000 0.00000 -0.00643 -0.00732 100 10 H 1S 0.00000 0.00000 0.00000 0.02289 -0.00526 101 2S 0.00000 0.00000 0.00000 1.01443 -1.75412 102 3PX 0.00668 -0.01738 -0.00805 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.01109 -0.02332 104 3PZ 0.00000 0.00000 0.00000 -0.00643 0.00732 26 27 28 29 30 (A1)--V (A1)--V (B1)--V (A1)--V (B2)--V Eigenvalues -- 0.23113 0.24770 0.32782 0.38097 0.38122 1 1 C 1S 0.07257 0.01409 0.00000 -0.05862 0.00000 2 2S -0.09119 -0.05388 0.00000 0.00439 0.00000 3 3S -1.33859 -0.32592 0.00000 1.08587 0.00000 4 4PX 0.00000 0.00000 -0.21330 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 -0.08100 6 4PZ 0.23567 0.04195 0.00000 0.08135 0.00000 7 5PX 0.00000 0.00000 -0.60274 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 -1.13900 9 5PZ 1.27229 0.45104 0.00000 0.91755 0.00000 10 6D 0 -0.01780 -0.00890 0.00000 -0.00968 0.00000 11 6D+1 0.00000 0.00000 0.02032 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01364 13 6D+2 -0.00452 -0.00860 0.00000 0.01274 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S -0.01341 0.05911 0.00000 -0.03235 0.00000 16 2S 0.02275 -0.11953 0.00000 -0.04133 0.00000 17 3S 0.33607 -0.42076 0.00000 2.11574 0.00000 18 4PX 0.00000 0.00000 0.24725 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.04075 20 4PZ 0.06745 -0.10567 0.00000 -0.07278 0.00000 21 5PX 0.00000 0.00000 0.71314 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.94646 23 5PZ 0.51282 -1.65106 0.00000 -0.61835 0.00000 24 6D 0 0.00590 -0.01357 0.00000 0.02444 0.00000 25 6D+1 0.00000 0.00000 0.01921 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.03038 27 6D+2 0.00453 -0.02154 0.00000 0.01053 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.01669 -0.04227 0.00000 0.00251 0.06472 30 2S -0.01774 0.08911 0.00000 -0.04778 -0.07494 31 3S 0.04554 0.07670 0.00000 0.16080 -1.48714 32 4PX 0.00000 0.00000 -0.21126 0.00000 0.00000 33 4PY -0.00444 0.05842 0.00000 0.08633 0.13470 34 4PZ 0.02388 0.07301 0.00000 -0.06245 0.05995 35 5PX 0.00000 0.00000 -0.64695 0.00000 0.00000 36 5PY -0.01663 0.93340 0.00000 0.97004 0.65482 37 5PZ -0.03359 0.68523 0.00000 -1.19107 0.81831 38 6D 0 0.00627 -0.00850 0.00000 -0.00399 -0.00115 39 6D+1 0.00000 0.00000 -0.01249 0.00000 0.00000 40 6D-1 0.00464 0.01795 0.00000 0.00800 -0.00131 41 6D+2 0.00122 0.00740 0.00000 0.00622 0.00695 42 6D-2 0.00000 0.00000 -0.01298 0.00000 0.00000 43 4 C 1S 0.01669 -0.04227 0.00000 0.00251 -0.06472 44 2S -0.01774 0.08911 0.00000 -0.04778 0.07494 45 3S 0.04554 0.07670 0.00000 0.16080 1.48714 46 4PX 0.00000 0.00000 -0.21126 0.00000 0.00000 47 4PY 0.00444 -0.05842 0.00000 -0.08633 0.13470 48 4PZ 0.02388 0.07301 0.00000 -0.06245 -0.05995 49 5PX 0.00000 0.00000 -0.64695 0.00000 0.00000 50 5PY 0.01663 -0.93340 0.00000 -0.97004 0.65482 51 5PZ -0.03359 0.68523 0.00000 -1.19107 -0.81831 52 6D 0 0.00627 -0.00850 0.00000 -0.00399 0.00115 53 6D+1 0.00000 0.00000 -0.01249 0.00000 0.00000 54 6D-1 -0.00464 -0.01795 0.00000 -0.00800 -0.00131 55 6D+2 0.00122 0.00740 0.00000 0.00622 -0.00695 56 6D-2 0.00000 0.00000 0.01298 0.00000 0.00000 57 5 N 1S -0.00015 -0.01032 0.00000 0.08620 -0.08559 58 2S 0.02759 -0.01812 0.00000 -0.07203 0.05576 59 3S -0.20953 0.38383 0.00000 -1.72872 1.85302 60 4PX 0.00000 0.00000 0.28446 0.00000 0.00000 61 4PY -0.03000 -0.00257 0.00000 0.06389 -0.00114 62 4PZ 0.00723 -0.03463 0.00000 -0.05725 0.07370 63 5PX 0.00000 0.00000 0.55374 0.00000 0.00000 64 5PY 0.06623 -0.06678 0.00000 0.29855 -0.32480 65 5PZ -0.13490 0.07173 0.00000 -0.47266 0.34270 66 6D 0 -0.00831 0.00861 0.00000 -0.02837 0.00209 67 6D+1 0.00000 0.00000 0.00104 0.00000 0.00000 68 6D-1 -0.00927 -0.00083 0.00000 0.00417 0.00767 69 6D+2 0.00107 0.00145 0.00000 0.00906 -0.01511 70 6D-2 0.00000 0.00000 -0.00037 0.00000 0.00000 71 6 N 1S -0.00015 -0.01032 0.00000 0.08620 0.08559 72 2S 0.02759 -0.01812 0.00000 -0.07203 -0.05576 73 3S -0.20953 0.38383 0.00000 -1.72872 -1.85302 74 4PX 0.00000 0.00000 0.28446 0.00000 0.00000 75 4PY 0.03000 0.00257 0.00000 -0.06389 -0.00114 76 4PZ 0.00723 -0.03463 0.00000 -0.05725 -0.07370 77 5PX 0.00000 0.00000 0.55374 0.00000 0.00000 78 5PY -0.06623 0.06678 0.00000 -0.29855 -0.32480 79 5PZ -0.13490 0.07173 0.00000 -0.47266 -0.34270 80 6D 0 -0.00831 0.00861 0.00000 -0.02837 -0.00209 81 6D+1 0.00000 0.00000 0.00104 0.00000 0.00000 82 6D-1 0.00927 0.00083 0.00000 -0.00417 0.00767 83 6D+2 0.00107 0.00145 0.00000 0.00906 0.01511 84 6D-2 0.00000 0.00000 0.00037 0.00000 0.00000 85 7 H 1S 0.02418 -0.00738 0.00000 -0.09274 0.00000 86 2S 2.33337 0.69059 0.00000 0.28661 0.00000 87 3PX 0.00000 0.00000 -0.01963 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00000 -0.01548 89 3PZ 0.02866 0.01142 0.00000 0.00413 0.00000 90 8 H 1S -0.00911 0.01611 0.00000 0.11593 0.00000 91 2S -0.76957 2.08110 0.00000 0.38385 0.00000 92 3PX 0.00000 0.00000 0.02390 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 0.02662 94 3PZ 0.01011 -0.01750 0.00000 0.01627 0.00000 95 9 H 1S 0.01509 -0.02768 0.00000 0.01464 0.01815 96 2S 0.08004 -1.43202 0.00000 -0.48266 -0.49056 97 3PX 0.00000 0.00000 -0.01879 0.00000 0.00000 98 3PY 0.00161 0.00639 0.00000 0.01078 -0.00910 99 3PZ 0.00318 0.00781 0.00000 -0.00718 0.01244 100 10 H 1S 0.01509 -0.02768 0.00000 0.01464 -0.01815 101 2S 0.08004 -1.43202 0.00000 -0.48266 0.49056 102 3PX 0.00000 0.00000 -0.01879 0.00000 0.00000 103 3PY -0.00161 -0.00639 0.00000 -0.01078 -0.00910 104 3PZ 0.00318 0.00781 0.00000 -0.00718 -0.01244 31 32 33 34 35 (B2)--V (A1)--V (B2)--V (A1)--V (A1)--V Eigenvalues -- 0.46976 0.49427 0.50857 0.53769 0.64679 1 1 C 1S 0.00000 0.05875 0.00000 -0.07003 -0.03101 2 2S 0.00000 0.15020 0.00000 0.25047 -0.24804 3 3S 0.00000 -2.70363 0.00000 1.13045 1.65819 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.08226 0.00000 0.22476 0.00000 0.00000 6 4PZ 0.00000 -0.03515 0.00000 0.23630 -0.05011 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 2.86211 0.00000 -1.18862 0.00000 0.00000 9 5PZ 0.00000 -1.20519 0.00000 0.58941 0.76308 10 6D 0 0.00000 0.03588 0.00000 0.03812 0.07655 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.02343 0.00000 -0.01295 0.00000 0.00000 13 6D+2 0.00000 -0.00463 0.00000 0.04698 0.02719 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 -0.08655 0.00000 -0.10631 0.04396 16 2S 0.00000 0.11407 0.00000 0.13800 0.20525 17 3S 0.00000 3.91350 0.00000 3.34931 -1.64206 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY -0.02843 0.00000 0.19249 0.00000 0.00000 20 4PZ 0.00000 -0.12904 0.00000 -0.10769 -0.15820 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.88550 0.00000 3.86963 0.00000 0.00000 23 5PZ 0.00000 -2.29914 0.00000 -2.71153 0.65533 24 6D 0 0.00000 0.08819 0.00000 -0.05145 0.18745 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.02115 0.00000 -0.01197 0.00000 0.00000 27 6D+2 0.00000 -0.05259 0.00000 -0.06058 -0.02965 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.02373 0.02920 0.02595 0.07791 0.02991 30 2S 0.00213 0.15943 -0.06585 -0.00209 0.05755 31 3S -1.51821 -2.09044 -1.54338 -3.23800 0.01109 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY 0.14374 0.00511 0.11772 0.04310 -0.11961 34 4PZ -0.14459 -0.11367 -0.01447 0.12238 0.07029 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY 0.17974 1.79009 1.74045 1.75084 -0.58214 37 5PZ 0.73808 -0.41762 -2.69616 0.88601 0.75979 38 6D 0 -0.01901 -0.04710 0.04407 0.00225 -0.03557 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.01148 0.03839 -0.02381 -0.03242 0.10409 41 6D+2 0.02376 -0.04862 0.03059 0.00160 -0.15958 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S -0.02373 0.02920 -0.02595 0.07791 0.02991 44 2S -0.00213 0.15943 0.06585 -0.00209 0.05755 45 3S 1.51821 -2.09044 1.54338 -3.23800 0.01109 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY 0.14374 -0.00511 0.11772 -0.04310 0.11961 48 4PZ 0.14459 -0.11367 0.01447 0.12238 0.07029 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY 0.17974 -1.79009 1.74045 -1.75084 0.58214 51 5PZ -0.73808 -0.41762 2.69616 0.88601 0.75979 52 6D 0 0.01901 -0.04710 -0.04407 0.00225 -0.03557 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.01148 -0.03839 -0.02381 0.03242 -0.10409 55 6D+2 -0.02376 -0.04862 -0.03059 0.00160 -0.15958 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.03913 -0.04977 0.03801 -0.02068 -0.00704 58 2S -0.03102 -0.00417 -0.02879 -0.02200 -0.01333 59 3S -0.93991 1.40909 -0.94300 0.86096 0.05730 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.01330 -0.13385 -0.07534 0.13385 0.19408 62 4PZ 0.15501 -0.11294 0.00409 0.18124 0.04945 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY 0.57318 -1.07268 -0.50556 0.21175 0.49378 65 5PZ 1.10557 -0.07243 -0.82939 0.98002 0.41271 66 6D 0 0.04227 0.02880 -0.04028 -0.01018 0.00807 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 -0.01114 0.01490 0.03211 0.01563 -0.02239 69 6D+2 0.01782 -0.04228 -0.01736 -0.02902 0.00367 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S -0.03913 -0.04977 -0.03801 -0.02068 -0.00704 72 2S 0.03102 -0.00417 0.02879 -0.02200 -0.01333 73 3S 0.93991 1.40909 0.94300 0.86096 0.05730 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY 0.01330 0.13385 -0.07534 -0.13385 -0.19408 76 4PZ -0.15501 -0.11294 -0.00409 0.18124 0.04945 77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 5PY 0.57318 1.07268 -0.50556 -0.21175 -0.49378 79 5PZ -1.10557 -0.07243 0.82939 0.98002 0.41271 80 6D 0 -0.04227 0.02880 0.04028 -0.01018 0.00807 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 -0.01114 -0.01490 0.03211 -0.01563 0.02239 83 6D+2 -0.01782 -0.04228 0.01736 -0.02902 0.00367 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 0.09026 0.00000 0.08222 0.04328 86 2S 0.00000 -0.08407 0.00000 0.25597 -0.00813 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00523 0.00000 0.02303 0.00000 0.00000 89 3PZ 0.00000 -0.00321 0.00000 -0.01492 -0.03333 90 8 H 1S 0.00000 0.20249 0.00000 -0.25069 0.48652 91 2S 0.00000 0.83126 0.00000 1.32056 -0.64743 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.03471 0.00000 -0.01233 0.00000 0.00000 94 3PZ 0.00000 0.04185 0.00000 -0.04061 0.10687 95 9 H 1S -0.06443 0.17995 -0.16106 -0.04066 0.44839 96 2S -0.14680 -0.52276 -0.26826 -0.54555 -0.26457 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.00897 0.03233 -0.02404 -0.00871 0.08457 99 3PZ -0.01030 -0.00561 -0.00358 -0.01218 0.05974 100 10 H 1S 0.06443 0.17995 0.16106 -0.04066 0.44839 101 2S 0.14680 -0.52276 0.26826 -0.54555 -0.26457 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY -0.00897 -0.03233 -0.02404 0.00871 -0.08457 104 3PZ 0.01030 -0.00561 0.00358 -0.01218 0.05974 36 37 38 39 40 (B1)--V (B2)--V (B1)--V (A1)--V (A2)--V Eigenvalues -- 0.65244 0.69416 0.71501 0.71556 0.72541 1 1 C 1S 0.00000 0.00000 0.00000 -0.04361 0.00000 2 2S 0.00000 0.00000 0.00000 -0.10726 0.00000 3 3S 0.00000 0.00000 0.00000 0.67114 0.00000 4 4PX 0.49799 0.00000 -0.82997 0.00000 0.00000 5 4PY 0.00000 -0.14927 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 -0.19889 0.00000 7 5PX -0.51106 0.00000 1.04203 0.00000 0.00000 8 5PY 0.00000 -0.79676 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.47136 0.00000 10 6D 0 0.00000 0.00000 0.00000 -0.19593 0.00000 11 6D+1 -0.00880 0.00000 -0.06281 0.00000 0.00000 12 6D-1 0.00000 -0.01225 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00050 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00802 15 2 C 1S 0.00000 0.00000 0.00000 -0.07057 0.00000 16 2S 0.00000 0.00000 0.00000 0.02454 0.00000 17 3S 0.00000 0.00000 0.00000 -0.24404 0.00000 18 4PX 0.43519 0.00000 0.48350 0.00000 0.00000 19 4PY 0.00000 -0.67948 0.00000 0.00000 0.00000 20 4PZ 0.00000 0.00000 0.00000 -0.01005 0.00000 21 5PX -0.30846 0.00000 -0.58710 0.00000 0.00000 22 5PY 0.00000 0.85976 0.00000 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00000 -0.47352 0.00000 24 6D 0 0.00000 0.00000 0.00000 -0.00198 0.00000 25 6D+1 -0.08071 0.00000 -0.08069 0.00000 0.00000 26 6D-1 0.00000 -0.03780 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.20581 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 -0.13142 29 3 C 1S 0.00000 -0.07059 0.00000 0.02920 0.00000 30 2S 0.00000 -0.14078 0.00000 -0.07979 0.00000 31 3S 0.00000 0.60475 0.00000 -0.45939 0.00000 32 4PX 0.52003 0.00000 0.13366 0.00000 -0.69798 33 4PY 0.00000 0.15055 0.00000 0.21413 0.00000 34 4PZ 0.00000 -0.05793 0.00000 -0.43155 0.00000 35 5PX -0.46779 0.00000 -0.08120 0.00000 0.91492 36 5PY 0.00000 -0.56433 0.00000 -0.14689 0.00000 37 5PZ 0.00000 -0.48883 0.00000 1.01064 0.00000 38 6D 0 0.00000 -0.05884 0.00000 -0.08155 0.00000 39 6D+1 0.02462 0.00000 -0.00224 0.00000 0.03916 40 6D-1 0.00000 0.04245 0.00000 -0.05732 0.00000 41 6D+2 0.00000 0.14724 0.00000 -0.05158 0.00000 42 6D-2 -0.04747 0.00000 -0.08494 0.00000 0.05304 43 4 C 1S 0.00000 0.07059 0.00000 0.02920 0.00000 44 2S 0.00000 0.14078 0.00000 -0.07979 0.00000 45 3S 0.00000 -0.60475 0.00000 -0.45939 0.00000 46 4PX 0.52003 0.00000 0.13366 0.00000 0.69798 47 4PY 0.00000 0.15055 0.00000 -0.21413 0.00000 48 4PZ 0.00000 0.05793 0.00000 -0.43155 0.00000 49 5PX -0.46779 0.00000 -0.08120 0.00000 -0.91492 50 5PY 0.00000 -0.56433 0.00000 0.14689 0.00000 51 5PZ 0.00000 0.48883 0.00000 1.01064 0.00000 52 6D 0 0.00000 0.05884 0.00000 -0.08155 0.00000 53 6D+1 0.02462 0.00000 -0.00224 0.00000 -0.03916 54 6D-1 0.00000 0.04245 0.00000 0.05732 0.00000 55 6D+2 0.00000 -0.14724 0.00000 -0.05158 0.00000 56 6D-2 0.04747 0.00000 0.08494 0.00000 0.05304 57 5 N 1S 0.00000 0.00845 0.00000 0.00894 0.00000 58 2S 0.00000 -0.06904 0.00000 -0.04568 0.00000 59 3S 0.00000 0.01871 0.00000 0.31868 0.00000 60 4PX 0.02719 0.00000 -0.03502 0.00000 -0.04415 61 4PY 0.00000 -0.00834 0.00000 0.06798 0.00000 62 4PZ 0.00000 -0.17596 0.00000 -0.00402 0.00000 63 5PX 0.15197 0.00000 -0.10871 0.00000 -0.10178 64 5PY 0.00000 -0.14230 0.00000 0.14704 0.00000 65 5PZ 0.00000 -0.50322 0.00000 0.24503 0.00000 66 6D 0 0.00000 0.00685 0.00000 0.06108 0.00000 67 6D+1 0.01547 0.00000 0.01813 0.00000 -0.04237 68 6D-1 0.00000 0.00276 0.00000 0.00887 0.00000 69 6D+2 0.00000 0.01976 0.00000 0.02096 0.00000 70 6D-2 -0.02541 0.00000 0.04586 0.00000 0.01475 71 6 N 1S 0.00000 -0.00845 0.00000 0.00894 0.00000 72 2S 0.00000 0.06904 0.00000 -0.04568 0.00000 73 3S 0.00000 -0.01871 0.00000 0.31868 0.00000 74 4PX 0.02719 0.00000 -0.03502 0.00000 0.04415 75 4PY 0.00000 -0.00834 0.00000 -0.06798 0.00000 76 4PZ 0.00000 0.17596 0.00000 -0.00402 0.00000 77 5PX 0.15197 0.00000 -0.10871 0.00000 0.10178 78 5PY 0.00000 -0.14230 0.00000 -0.14704 0.00000 79 5PZ 0.00000 0.50322 0.00000 0.24503 0.00000 80 6D 0 0.00000 -0.00685 0.00000 0.06108 0.00000 81 6D+1 0.01547 0.00000 0.01813 0.00000 0.04237 82 6D-1 0.00000 0.00276 0.00000 -0.00887 0.00000 83 6D+2 0.00000 -0.01976 0.00000 0.02096 0.00000 84 6D-2 0.02541 0.00000 -0.04586 0.00000 0.01475 85 7 H 1S 0.00000 0.00000 0.00000 -0.52498 0.00000 86 2S 0.00000 0.00000 0.00000 0.61427 0.00000 87 3PX 0.03608 0.00000 -0.01700 0.00000 0.00000 88 3PY 0.00000 -0.02528 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.13179 0.00000 90 8 H 1S 0.00000 0.00000 0.00000 -0.21778 0.00000 91 2S 0.00000 0.00000 0.00000 0.20663 0.00000 92 3PX 0.00525 0.00000 -0.00104 0.00000 0.00000 93 3PY 0.00000 -0.02428 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 -0.05632 0.00000 95 9 H 1S 0.00000 -0.31747 0.00000 0.19926 0.00000 96 2S 0.00000 0.37794 0.00000 -0.25286 0.00000 97 3PX 0.02683 0.00000 -0.01804 0.00000 -0.00335 98 3PY 0.00000 -0.08771 0.00000 0.04065 0.00000 99 3PZ 0.00000 0.00143 0.00000 -0.00823 0.00000 100 10 H 1S 0.00000 0.31747 0.00000 0.19926 0.00000 101 2S 0.00000 -0.37794 0.00000 -0.25286 0.00000 102 3PX 0.02683 0.00000 -0.01804 0.00000 0.00335 103 3PY 0.00000 -0.08771 0.00000 -0.04065 0.00000 104 3PZ 0.00000 -0.00143 0.00000 -0.00823 0.00000 41 42 43 44 45 (A1)--V (B2)--V (B1)--V (B2)--V (A1)--V Eigenvalues -- 0.72795 0.74373 0.81420 0.81921 0.83159 1 1 C 1S -0.05993 0.00000 0.00000 0.00000 0.01400 2 2S 0.16241 0.00000 0.00000 0.00000 -0.52084 3 3S 0.12740 0.00000 0.00000 0.00000 0.79181 4 4PX 0.00000 0.00000 -0.28112 0.00000 0.00000 5 4PY 0.00000 -0.59360 0.00000 -0.12835 0.00000 6 4PZ -0.08129 0.00000 0.00000 0.00000 -0.53249 7 5PX 0.00000 0.00000 0.40943 0.00000 0.00000 8 5PY 0.00000 0.95734 0.00000 -0.51852 0.00000 9 5PZ 0.15492 0.00000 0.00000 0.00000 1.20633 10 6D 0 -0.22666 0.00000 0.00000 0.00000 -0.05846 11 6D+1 0.00000 0.00000 -0.03874 0.00000 0.00000 12 6D-1 0.00000 0.29118 0.00000 -0.05309 0.00000 13 6D+2 0.03430 0.00000 0.00000 0.00000 -0.06829 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.04855 0.00000 0.00000 0.00000 -0.02053 16 2S 0.33735 0.00000 0.00000 0.00000 0.10073 17 3S -0.31343 0.00000 0.00000 0.00000 2.10950 18 4PX 0.00000 0.00000 -0.74940 0.00000 0.00000 19 4PY 0.00000 -0.09245 0.00000 -0.15046 0.00000 20 4PZ -0.19960 0.00000 0.00000 0.00000 0.28444 21 5PX 0.00000 0.00000 1.48028 0.00000 0.00000 22 5PY 0.00000 1.33489 0.00000 2.24741 0.00000 23 5PZ 0.50979 0.00000 0.00000 0.00000 -1.75779 24 6D 0 0.07450 0.00000 0.00000 0.00000 -0.12648 25 6D+1 0.00000 0.00000 -0.01515 0.00000 0.00000 26 6D-1 0.00000 -0.02442 0.00000 -0.15321 0.00000 27 6D+2 -0.14024 0.00000 0.00000 0.00000 -0.10652 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S -0.02220 0.02585 0.00000 0.01441 0.04183 30 2S 0.50905 -0.30047 0.00000 0.03282 -0.13146 31 3S -0.42582 -0.16426 0.00000 -1.05558 -0.71070 32 4PX 0.00000 0.00000 0.48806 0.00000 0.00000 33 4PY -0.22852 -0.05632 0.00000 -0.37497 -0.25886 34 4PZ 0.03042 0.29193 0.00000 -0.43621 0.10060 35 5PX 0.00000 0.00000 -0.98418 0.00000 0.00000 36 5PY 0.17724 0.47330 0.00000 1.92127 1.57376 37 5PZ -0.02268 -1.05295 0.00000 -0.22835 -0.24211 38 6D 0 0.02181 0.09389 0.00000 -0.12689 0.13975 39 6D+1 0.00000 0.00000 -0.05971 0.00000 0.00000 40 6D-1 -0.07059 0.15545 0.00000 0.17907 0.12914 41 6D+2 0.01757 -0.00219 0.00000 -0.05854 0.03327 42 6D-2 0.00000 0.00000 0.07069 0.00000 0.00000 43 4 C 1S -0.02220 -0.02585 0.00000 -0.01441 0.04183 44 2S 0.50905 0.30047 0.00000 -0.03282 -0.13146 45 3S -0.42582 0.16426 0.00000 1.05558 -0.71070 46 4PX 0.00000 0.00000 0.48806 0.00000 0.00000 47 4PY 0.22852 -0.05632 0.00000 -0.37497 0.25886 48 4PZ 0.03042 -0.29193 0.00000 0.43621 0.10060 49 5PX 0.00000 0.00000 -0.98418 0.00000 0.00000 50 5PY -0.17724 0.47330 0.00000 1.92127 -1.57376 51 5PZ -0.02268 1.05295 0.00000 0.22835 -0.24211 52 6D 0 0.02181 -0.09389 0.00000 0.12689 0.13975 53 6D+1 0.00000 0.00000 -0.05971 0.00000 0.00000 54 6D-1 0.07059 0.15545 0.00000 0.17907 -0.12914 55 6D+2 0.01757 0.00219 0.00000 0.05854 0.03327 56 6D-2 0.00000 0.00000 -0.07069 0.00000 0.00000 57 5 N 1S 0.01740 -0.01871 0.00000 0.01221 -0.01665 58 2S -0.05878 0.11684 0.00000 -0.10472 0.14171 59 3S -0.07729 -1.10120 0.00000 0.42673 -0.66996 60 4PX 0.00000 0.00000 0.05306 0.00000 0.00000 61 4PY -0.01122 -0.25082 0.00000 0.02966 -0.23832 62 4PZ 0.08301 0.10313 0.00000 -0.16170 0.19639 63 5PX 0.00000 0.00000 0.03183 0.00000 0.00000 64 5PY -0.02983 0.15195 0.00000 -0.38204 0.09712 65 5PZ 0.11645 -0.12044 0.00000 -0.25252 -0.26918 66 6D 0 0.02505 -0.07369 0.00000 0.05829 -0.02725 67 6D+1 0.00000 0.00000 0.03166 0.00000 0.00000 68 6D-1 0.02015 -0.08350 0.00000 -0.03191 -0.04342 69 6D+2 0.00564 0.05951 0.00000 -0.01484 0.07043 70 6D-2 0.00000 0.00000 0.00668 0.00000 0.00000 71 6 N 1S 0.01740 0.01871 0.00000 -0.01221 -0.01665 72 2S -0.05878 -0.11684 0.00000 0.10472 0.14171 73 3S -0.07729 1.10120 0.00000 -0.42673 -0.66996 74 4PX 0.00000 0.00000 0.05306 0.00000 0.00000 75 4PY 0.01122 -0.25082 0.00000 0.02966 0.23832 76 4PZ 0.08301 -0.10313 0.00000 0.16170 0.19639 77 5PX 0.00000 0.00000 0.03183 0.00000 0.00000 78 5PY 0.02983 0.15195 0.00000 -0.38204 -0.09712 79 5PZ 0.11645 0.12044 0.00000 0.25252 -0.26918 80 6D 0 0.02505 0.07369 0.00000 -0.05829 -0.02725 81 6D+1 0.00000 0.00000 0.03166 0.00000 0.00000 82 6D-1 -0.02015 -0.08350 0.00000 -0.03191 0.04342 83 6D+2 0.00564 -0.05951 0.00000 0.01484 0.07043 84 6D-2 0.00000 0.00000 -0.00668 0.00000 0.00000 85 7 H 1S -0.62622 0.00000 0.00000 0.00000 -0.11957 86 2S 0.66491 0.00000 0.00000 0.00000 0.54739 87 3PX 0.00000 0.00000 0.01679 0.00000 0.00000 88 3PY 0.00000 -0.05590 0.00000 -0.00137 0.00000 89 3PZ 0.15235 0.00000 0.00000 0.00000 0.07915 90 8 H 1S 0.19350 0.00000 0.00000 0.00000 -0.23104 91 2S -0.32948 0.00000 0.00000 0.00000 1.21042 92 3PX 0.00000 0.00000 0.00648 0.00000 0.00000 93 3PY 0.00000 -0.02166 0.00000 0.04209 0.00000 94 3PZ 0.07524 0.00000 0.00000 0.00000 -0.11889 95 9 H 1S -0.18175 0.17971 0.00000 0.24382 0.16011 96 2S 0.29132 -0.37778 0.00000 -1.35478 -0.88788 97 3PX 0.00000 0.00000 0.00346 0.00000 0.00000 98 3PY -0.04024 0.03434 0.00000 0.15478 0.06931 99 3PZ -0.01758 0.05287 0.00000 0.06507 0.05516 100 10 H 1S -0.18175 -0.17971 0.00000 -0.24382 0.16011 101 2S 0.29132 0.37778 0.00000 1.35478 -0.88788 102 3PX 0.00000 0.00000 0.00346 0.00000 0.00000 103 3PY 0.04024 0.03434 0.00000 0.15478 -0.06931 104 3PZ -0.01758 -0.05287 0.00000 -0.06507 0.05516 46 47 48 49 50 (A1)--V (B2)--V (A1)--V (A1)--V (B2)--V Eigenvalues -- 0.91803 0.94734 0.94935 0.97837 1.05910 1 1 C 1S -0.00468 0.00000 0.03097 -0.03103 0.00000 2 2S 0.71737 0.00000 -0.53871 -0.21101 0.00000 3 3S -1.45856 0.00000 1.09473 1.31810 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.56285 0.00000 0.00000 -0.23341 6 4PZ -0.41440 0.00000 -0.01226 0.56663 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.18001 0.00000 0.00000 -0.00135 9 5PZ 1.94030 0.00000 -0.42922 -0.99156 0.00000 10 6D 0 -0.09146 0.00000 -0.01839 0.25178 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 -0.06719 0.00000 0.00000 -0.15976 13 6D+2 -0.07999 0.00000 -0.06693 0.05589 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.01079 0.00000 -0.01546 0.00410 0.00000 16 2S -0.56399 0.00000 -0.08819 -0.25735 0.00000 17 3S 1.85604 0.00000 -0.70510 0.48578 0.00000 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 -0.43296 0.00000 0.00000 0.21585 20 4PZ -0.29903 0.00000 -0.79161 -0.03154 0.00000 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.33416 0.00000 0.00000 -1.93143 23 5PZ 0.45376 0.00000 3.35740 0.36130 0.00000 24 6D 0 0.13945 0.00000 0.00725 0.03799 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 -0.20393 0.00000 0.00000 0.19176 27 6D+2 0.05202 0.00000 0.12383 -0.01446 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.00020 -0.00036 0.02933 -0.02384 -0.01146 30 2S -0.42664 -0.19786 -0.20246 -0.17333 -0.97574 31 3S 0.53333 -0.16201 1.63254 1.37999 2.99559 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY -0.23656 -0.38685 0.23525 -0.37036 -0.06303 34 4PZ -0.07549 0.33218 0.14261 -0.34903 -0.02556 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY 1.14974 1.03404 -1.24133 0.64769 0.20520 37 5PZ 0.50882 0.40302 -0.86072 0.26307 0.68607 38 6D 0 -0.07546 0.04509 0.05393 -0.00840 -0.01740 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.03900 0.10824 -0.03987 0.14663 -0.15257 41 6D+2 0.00948 0.05700 -0.08906 -0.08498 0.06173 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S 0.00020 0.00036 0.02933 -0.02384 0.01146 44 2S -0.42664 0.19786 -0.20246 -0.17333 0.97574 45 3S 0.53333 0.16201 1.63254 1.37999 -2.99559 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY 0.23656 -0.38685 -0.23525 0.37036 -0.06303 48 4PZ -0.07549 -0.33218 0.14261 -0.34903 0.02556 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY -1.14974 1.03404 1.24133 -0.64769 0.20520 51 5PZ 0.50882 -0.40302 -0.86072 0.26307 -0.68607 52 6D 0 -0.07546 -0.04509 0.05393 -0.00840 0.01740 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 -0.03900 0.10824 0.03987 -0.14663 -0.15257 55 6D+2 0.00948 -0.05700 -0.08906 -0.08498 -0.06173 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S -0.00955 0.00474 -0.01243 0.03814 -0.02261 58 2S 0.04635 -0.05432 0.17698 -0.18554 0.08624 59 3S 0.03379 0.18165 -0.94036 -0.13226 -0.03940 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.03006 0.11499 -0.28066 -0.08443 0.27302 62 4PZ -0.08393 0.24032 0.18098 0.09244 -0.02667 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY -0.07595 0.19065 0.24514 0.16346 -0.79160 65 5PZ 0.12089 0.46149 -0.21920 -0.35494 -0.07843 66 6D 0 0.00401 -0.05174 -0.03888 0.02339 -0.04791 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.01096 0.02797 0.00257 -0.00740 0.02633 69 6D+2 -0.00489 -0.04369 0.05306 -0.04494 0.05955 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S -0.00955 -0.00474 -0.01243 0.03814 0.02261 72 2S 0.04635 0.05432 0.17698 -0.18554 -0.08624 73 3S 0.03379 -0.18165 -0.94036 -0.13226 0.03940 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY -0.03006 0.11499 0.28066 0.08443 0.27302 76 4PZ -0.08393 -0.24032 0.18098 0.09244 0.02667 77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 5PY 0.07595 0.19065 -0.24514 -0.16346 -0.79160 79 5PZ 0.12089 -0.46149 -0.21920 -0.35494 0.07843 80 6D 0 0.00401 0.05174 -0.03888 0.02339 0.04791 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 -0.01096 0.02797 -0.00257 0.00740 0.02633 83 6D+2 -0.00489 0.04369 0.05306 -0.04494 -0.05955 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.27779 0.00000 -0.06847 -0.16185 0.00000 86 2S 1.62057 0.00000 -0.59921 -1.12023 0.00000 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.07311 0.00000 0.00000 0.01849 89 3PZ 0.15764 0.00000 -0.05621 -0.18795 0.00000 90 8 H 1S -0.00041 0.00000 -0.22747 -0.22589 0.00000 91 2S -0.90560 0.00000 -1.84636 -0.27541 0.00000 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 -0.08398 0.00000 0.00000 0.00531 94 3PZ 0.16061 0.00000 0.16594 0.01740 0.00000 95 9 H 1S -0.20371 -0.15585 0.04150 -0.07583 -0.13577 96 2S -0.90326 -0.69904 0.49902 -0.88493 -0.64409 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.06295 0.00946 -0.02169 0.14388 0.08024 99 3PZ 0.05559 0.09069 -0.00091 0.07339 0.05607 100 10 H 1S -0.20371 0.15585 0.04150 -0.07583 0.13577 101 2S -0.90326 0.69904 0.49902 -0.88493 0.64409 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY -0.06295 0.00946 0.02169 -0.14388 0.08024 104 3PZ 0.05559 -0.09069 -0.00091 0.07339 -0.05607 51 52 53 54 55 (A1)--V (B1)--V (A2)--V (A1)--V (B2)--V Eigenvalues -- 1.06760 1.07336 1.08958 1.14299 1.15436 1 1 C 1S -0.01592 0.00000 0.00000 0.01286 0.00000 2 2S -1.09074 0.00000 0.00000 -0.34082 0.00000 3 3S 2.18149 0.00000 0.00000 3.49074 0.00000 4 4PX 0.00000 -0.07180 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.33163 6 4PZ 0.09958 0.00000 0.00000 -0.16712 0.00000 7 5PX 0.00000 -0.00142 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.83853 9 5PZ -0.89140 0.00000 0.00000 2.70048 0.00000 10 6D 0 -0.24897 0.00000 0.00000 -0.03610 0.00000 11 6D+1 0.00000 -0.32545 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.20070 13 6D+2 -0.01107 0.00000 0.00000 -0.29650 0.00000 14 6D-2 0.00000 0.00000 -0.17850 0.00000 0.00000 15 2 C 1S 0.00409 0.00000 0.00000 0.01401 0.00000 16 2S 0.03740 0.00000 0.00000 0.65571 0.00000 17 3S 0.91599 0.00000 0.00000 -2.39004 0.00000 18 4PX 0.00000 0.21227 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.23006 20 4PZ 0.01624 0.00000 0.00000 -0.03318 0.00000 21 5PX 0.00000 -0.14595 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 -3.44914 23 5PZ -0.83163 0.00000 0.00000 0.77372 0.00000 24 6D 0 0.04616 0.00000 0.00000 0.04018 0.00000 25 6D+1 0.00000 0.38353 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.24299 27 6D+2 0.00259 0.00000 0.00000 -0.10031 0.00000 28 6D-2 0.00000 0.00000 -0.04569 0.00000 0.00000 29 3 C 1S -0.01331 0.00000 0.00000 -0.00264 -0.02946 30 2S -0.34009 0.00000 0.00000 0.35583 -0.59160 31 3S -0.45508 0.00000 0.00000 -0.40540 4.38779 32 4PX 0.00000 0.04621 0.08616 0.00000 0.00000 33 4PY -0.17867 0.00000 0.00000 0.00983 0.03673 34 4PZ 0.06845 0.00000 0.00000 -0.26316 -0.36995 35 5PX 0.00000 -0.02895 -0.38443 0.00000 0.00000 36 5PY 1.05140 0.00000 0.00000 -0.45991 -1.32089 37 5PZ 0.53174 0.00000 0.00000 1.32051 1.38614 38 6D 0 -0.11045 0.00000 0.00000 -0.11969 0.08147 39 6D+1 0.00000 0.17606 0.06869 0.00000 0.00000 40 6D-1 -0.07682 0.00000 0.00000 0.01279 0.02768 41 6D+2 0.07341 0.00000 0.00000 -0.12883 -0.05155 42 6D-2 0.00000 0.32250 0.01441 0.00000 0.00000 43 4 C 1S -0.01331 0.00000 0.00000 -0.00264 0.02946 44 2S -0.34009 0.00000 0.00000 0.35583 0.59160 45 3S -0.45508 0.00000 0.00000 -0.40540 -4.38779 46 4PX 0.00000 0.04621 -0.08616 0.00000 0.00000 47 4PY 0.17867 0.00000 0.00000 -0.00983 0.03673 48 4PZ 0.06845 0.00000 0.00000 -0.26316 0.36995 49 5PX 0.00000 -0.02895 0.38443 0.00000 0.00000 50 5PY -1.05140 0.00000 0.00000 0.45991 -1.32089 51 5PZ 0.53174 0.00000 0.00000 1.32051 -1.38614 52 6D 0 -0.11045 0.00000 0.00000 -0.11969 -0.08147 53 6D+1 0.00000 0.17606 -0.06869 0.00000 0.00000 54 6D-1 0.07682 0.00000 0.00000 -0.01279 0.02768 55 6D+2 0.07341 0.00000 0.00000 -0.12883 0.05155 56 6D-2 0.00000 -0.32250 0.01441 0.00000 0.00000 57 5 N 1S -0.03271 0.00000 0.00000 0.02782 0.03227 58 2S 0.14563 0.00000 0.00000 -0.04142 -0.05323 59 3S 0.24853 0.00000 0.00000 -0.80560 -0.07971 60 4PX 0.00000 0.05742 -0.70125 0.00000 0.00000 61 4PY 0.18508 0.00000 0.00000 -0.32624 -0.31580 62 4PZ -0.29118 0.00000 0.00000 -0.31038 0.21140 63 5PX 0.00000 0.12472 0.98851 0.00000 0.00000 64 5PY -0.48877 0.00000 0.00000 1.52471 0.91130 65 5PZ 1.05365 0.00000 0.00000 0.83524 -0.93206 66 6D 0 -0.01215 0.00000 0.00000 0.06698 0.00080 67 6D+1 0.00000 -0.03403 -0.01980 0.00000 0.00000 68 6D-1 -0.01571 0.00000 0.00000 -0.03881 -0.01765 69 6D+2 0.08423 0.00000 0.00000 0.04953 -0.04744 70 6D-2 0.00000 0.07671 0.03778 0.00000 0.00000 71 6 N 1S -0.03271 0.00000 0.00000 0.02782 -0.03227 72 2S 0.14563 0.00000 0.00000 -0.04142 0.05323 73 3S 0.24853 0.00000 0.00000 -0.80560 0.07971 74 4PX 0.00000 0.05742 0.70125 0.00000 0.00000 75 4PY -0.18508 0.00000 0.00000 0.32624 -0.31580 76 4PZ -0.29118 0.00000 0.00000 -0.31038 -0.21140 77 5PX 0.00000 0.12472 -0.98851 0.00000 0.00000 78 5PY 0.48877 0.00000 0.00000 -1.52471 0.91130 79 5PZ 1.05365 0.00000 0.00000 0.83524 0.93206 80 6D 0 -0.01215 0.00000 0.00000 0.06698 -0.00080 81 6D+1 0.00000 -0.03403 0.01980 0.00000 0.00000 82 6D-1 0.01571 0.00000 0.00000 0.03881 -0.01765 83 6D+2 0.08423 0.00000 0.00000 0.04953 0.04744 84 6D-2 0.00000 -0.07671 0.03778 0.00000 0.00000 85 7 H 1S -0.06807 0.00000 0.00000 0.51091 0.00000 86 2S -0.86051 0.00000 0.00000 0.65364 0.00000 87 3PX 0.00000 0.10378 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00000 -0.00039 89 3PZ -0.09486 0.00000 0.00000 -0.08392 0.00000 90 8 H 1S 0.07347 0.00000 0.00000 -0.23117 0.00000 91 2S 0.25898 0.00000 0.00000 -0.09176 0.00000 92 3PX 0.00000 0.17427 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 -0.02266 94 3PZ 0.01288 0.00000 0.00000 -0.10910 0.00000 95 9 H 1S -0.12984 0.00000 0.00000 -0.16346 -0.24647 96 2S -0.56080 0.00000 0.00000 -0.01787 -0.20368 97 3PX 0.00000 0.14369 -0.03213 0.00000 0.00000 98 3PY 0.02972 0.00000 0.00000 -0.00095 0.08847 99 3PZ -0.00163 0.00000 0.00000 -0.04377 0.05987 100 10 H 1S -0.12984 0.00000 0.00000 -0.16346 0.24647 101 2S -0.56080 0.00000 0.00000 -0.01787 0.20368 102 3PX 0.00000 0.14369 0.03213 0.00000 0.00000 103 3PY -0.02972 0.00000 0.00000 0.00095 0.08847 104 3PZ -0.00163 0.00000 0.00000 -0.04377 -0.05987 56 57 58 59 60 (A2)--V (B1)--V (B2)--V (A1)--V (B1)--V Eigenvalues -- 1.18869 1.18877 1.23059 1.25217 1.29692 1 1 C 1S 0.00000 0.00000 0.00000 -0.01029 0.00000 2 2S 0.00000 0.00000 0.00000 -0.05529 0.00000 3 3S 0.00000 0.00000 0.00000 0.70956 0.00000 4 4PX 0.00000 0.07795 0.00000 0.00000 -0.12464 5 4PY 0.00000 0.00000 -0.34470 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 -0.01147 0.00000 7 5PX 0.00000 -0.73963 0.00000 0.00000 0.56187 8 5PY 0.00000 0.00000 1.92683 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.01403 0.00000 10 6D 0 0.00000 0.00000 0.00000 -0.06392 0.00000 11 6D+1 0.00000 -0.04014 0.00000 0.00000 0.65782 12 6D-1 0.00000 0.00000 0.20512 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 -0.02702 0.00000 14 6D-2 0.29128 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 0.00000 0.00000 -0.03946 0.00000 16 2S 0.00000 0.00000 0.00000 -1.29138 0.00000 17 3S 0.00000 0.00000 0.00000 5.57037 0.00000 18 4PX 0.00000 -0.08033 0.00000 0.00000 0.09902 19 4PY 0.00000 0.00000 0.15166 0.00000 0.00000 20 4PZ 0.00000 0.00000 0.00000 0.03531 0.00000 21 5PX 0.00000 0.38317 0.00000 0.00000 -0.23086 22 5PY 0.00000 0.00000 -1.65975 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.36027 0.00000 24 6D 0 0.00000 0.00000 0.00000 -0.14389 0.00000 25 6D+1 0.00000 0.03520 0.00000 0.00000 0.26762 26 6D-1 0.00000 0.00000 -0.15606 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 -0.10134 0.00000 28 6D-2 0.42085 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.00000 0.00000 -0.00293 0.01839 0.00000 30 2S 0.00000 0.00000 0.19861 0.78800 0.00000 31 3S 0.00000 0.00000 -0.44530 -3.20748 0.00000 32 4PX -0.10698 0.07926 0.00000 0.00000 0.10020 33 4PY 0.00000 0.00000 -0.24604 -0.12883 0.00000 34 4PZ 0.00000 0.00000 -0.03995 0.07289 0.00000 35 5PX 0.00695 -0.51046 0.00000 0.00000 0.02230 36 5PY 0.00000 0.00000 1.84155 0.48337 0.00000 37 5PZ 0.00000 0.00000 2.52719 -0.92712 0.00000 38 6D 0 0.00000 0.00000 -0.10603 -0.02603 0.00000 39 6D+1 0.31213 0.05981 0.00000 0.00000 0.05223 40 6D-1 0.00000 0.00000 -0.10043 0.15829 0.00000 41 6D+2 0.00000 0.00000 0.02319 0.02536 0.00000 42 6D-2 -0.27320 0.01765 0.00000 0.00000 0.06427 43 4 C 1S 0.00000 0.00000 0.00293 0.01839 0.00000 44 2S 0.00000 0.00000 -0.19861 0.78800 0.00000 45 3S 0.00000 0.00000 0.44530 -3.20748 0.00000 46 4PX 0.10698 0.07926 0.00000 0.00000 0.10020 47 4PY 0.00000 0.00000 -0.24604 0.12883 0.00000 48 4PZ 0.00000 0.00000 0.03995 0.07289 0.00000 49 5PX -0.00695 -0.51046 0.00000 0.00000 0.02230 50 5PY 0.00000 0.00000 1.84155 -0.48337 0.00000 51 5PZ 0.00000 0.00000 -2.52719 -0.92712 0.00000 52 6D 0 0.00000 0.00000 0.10603 -0.02603 0.00000 53 6D+1 -0.31213 0.05981 0.00000 0.00000 0.05223 54 6D-1 0.00000 0.00000 -0.10043 -0.15829 0.00000 55 6D+2 0.00000 0.00000 -0.02319 0.02536 0.00000 56 6D-2 -0.27320 -0.01765 0.00000 0.00000 -0.06427 57 5 N 1S 0.00000 0.00000 -0.02382 0.00146 0.00000 58 2S 0.00000 0.00000 0.13405 0.04422 0.00000 59 3S 0.00000 0.00000 0.58522 -0.06034 0.00000 60 4PX -0.03772 -0.71390 0.00000 0.00000 0.02062 61 4PY 0.00000 0.00000 -0.21566 0.10579 0.00000 62 4PZ 0.00000 0.00000 -0.26232 -0.20405 0.00000 63 5PX 0.08893 1.19537 0.00000 0.00000 -0.32776 64 5PY 0.00000 0.00000 0.18850 0.04792 0.00000 65 5PZ 0.00000 0.00000 1.42977 0.59960 0.00000 66 6D 0 0.00000 0.00000 0.05064 0.04542 0.00000 67 6D+1 -0.09428 -0.00937 0.00000 0.00000 0.03930 68 6D-1 0.00000 0.00000 -0.02087 -0.02832 0.00000 69 6D+2 0.00000 0.00000 0.00040 -0.01480 0.00000 70 6D-2 -0.05932 0.03591 0.00000 0.00000 -0.10140 71 6 N 1S 0.00000 0.00000 0.02382 0.00146 0.00000 72 2S 0.00000 0.00000 -0.13405 0.04422 0.00000 73 3S 0.00000 0.00000 -0.58522 -0.06034 0.00000 74 4PX 0.03772 -0.71390 0.00000 0.00000 0.02062 75 4PY 0.00000 0.00000 -0.21566 -0.10579 0.00000 76 4PZ 0.00000 0.00000 0.26232 -0.20405 0.00000 77 5PX -0.08893 1.19537 0.00000 0.00000 -0.32776 78 5PY 0.00000 0.00000 0.18850 -0.04792 0.00000 79 5PZ 0.00000 0.00000 -1.42977 0.59960 0.00000 80 6D 0 0.00000 0.00000 -0.05064 0.04542 0.00000 81 6D+1 0.09428 -0.00937 0.00000 0.00000 0.03930 82 6D-1 0.00000 0.00000 -0.02087 0.02832 0.00000 83 6D+2 0.00000 0.00000 -0.00040 -0.01480 0.00000 84 6D-2 -0.05932 -0.03591 0.00000 0.00000 0.10140 85 7 H 1S 0.00000 0.00000 0.00000 -0.06485 0.00000 86 2S 0.00000 0.00000 0.00000 0.00790 0.00000 87 3PX 0.00000 -0.11458 0.00000 0.00000 -0.36509 88 3PY 0.00000 0.00000 -0.04961 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 -0.00645 0.00000 90 8 H 1S 0.00000 0.00000 0.00000 -0.71267 0.00000 91 2S 0.00000 0.00000 0.00000 -0.74653 0.00000 92 3PX 0.00000 0.08434 0.00000 0.00000 0.15993 93 3PY 0.00000 0.00000 -0.07733 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.05617 0.00000 95 9 H 1S 0.00000 0.00000 -0.75765 0.37252 0.00000 96 2S 0.00000 0.00000 -0.94162 0.40483 0.00000 97 3PX -0.10228 -0.06111 0.00000 0.00000 0.11086 98 3PY 0.00000 0.00000 -0.03001 0.01347 0.00000 99 3PZ 0.00000 0.00000 -0.06964 -0.06801 0.00000 100 10 H 1S 0.00000 0.00000 0.75765 0.37252 0.00000 101 2S 0.00000 0.00000 0.94162 0.40483 0.00000 102 3PX 0.10228 -0.06111 0.00000 0.00000 0.11086 103 3PY 0.00000 0.00000 -0.03001 -0.01347 0.00000 104 3PZ 0.00000 0.00000 0.06964 -0.06801 0.00000 61 62 63 64 65 (A2)--V (A1)--V (B2)--V (B1)--V (A2)--V Eigenvalues -- 1.30073 1.30440 1.36956 1.41331 1.51473 1 1 C 1S 0.00000 0.00967 0.00000 0.00000 0.00000 2 2S 0.00000 0.17092 0.00000 0.00000 0.00000 3 3S 0.00000 -4.02369 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 -0.07954 0.00000 5 4PY 0.00000 0.00000 0.41846 0.00000 0.00000 6 4PZ 0.00000 -0.12188 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 -0.12031 0.00000 8 5PY 0.00000 0.00000 2.63933 0.00000 0.00000 9 5PZ 0.00000 -0.14488 0.00000 0.00000 0.00000 10 6D 0 0.00000 0.09177 0.00000 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 -0.01099 0.00000 12 6D-1 0.00000 0.00000 0.31129 0.00000 0.00000 13 6D+2 0.00000 0.25446 0.00000 0.00000 0.00000 14 6D-2 0.30941 0.00000 0.00000 0.00000 0.73936 15 2 C 1S 0.00000 0.03855 0.00000 0.00000 0.00000 16 2S 0.00000 0.82536 0.00000 0.00000 0.00000 17 3S 0.00000 -3.88844 0.00000 0.00000 0.00000 18 4PX 0.00000 0.00000 0.00000 -0.18364 0.00000 19 4PY 0.00000 0.00000 0.07721 0.00000 0.00000 20 4PZ 0.00000 -0.23995 0.00000 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 0.43599 0.00000 22 5PY 0.00000 0.00000 -1.65098 0.00000 0.00000 23 5PZ 0.00000 4.76792 0.00000 0.00000 0.00000 24 6D 0 0.00000 -0.12329 0.00000 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 -0.27178 0.00000 26 6D-1 0.00000 0.00000 0.01427 0.00000 0.00000 27 6D+2 0.00000 -0.03680 0.00000 0.00000 0.00000 28 6D-2 -0.03574 0.00000 0.00000 0.00000 -0.39819 29 3 C 1S 0.00000 -0.02249 -0.01857 0.00000 0.00000 30 2S 0.00000 -0.16279 -0.41526 0.00000 0.00000 31 3S 0.00000 4.46209 -0.45505 0.00000 0.00000 32 4PX 0.12447 0.00000 0.00000 0.00484 0.07610 33 4PY 0.00000 -0.05712 0.11919 0.00000 0.00000 34 4PZ 0.00000 -0.05441 0.07962 0.00000 0.00000 35 5PX -0.31922 0.00000 0.00000 -0.35867 0.26396 36 5PY 0.00000 -1.43411 -1.87752 0.00000 0.00000 37 5PZ 0.00000 -1.79318 1.78522 0.00000 0.00000 38 6D 0 0.00000 0.04431 -0.36800 0.00000 0.00000 39 6D+1 0.30481 0.00000 0.00000 0.49871 -0.25006 40 6D-1 0.00000 -0.12505 -0.02997 0.00000 0.00000 41 6D+2 0.00000 -0.17863 -0.03513 0.00000 0.00000 42 6D-2 0.33824 0.00000 0.00000 0.01130 -0.13034 43 4 C 1S 0.00000 -0.02249 0.01857 0.00000 0.00000 44 2S 0.00000 -0.16279 0.41526 0.00000 0.00000 45 3S 0.00000 4.46209 0.45505 0.00000 0.00000 46 4PX -0.12447 0.00000 0.00000 0.00484 -0.07610 47 4PY 0.00000 0.05712 0.11919 0.00000 0.00000 48 4PZ 0.00000 -0.05441 -0.07962 0.00000 0.00000 49 5PX 0.31922 0.00000 0.00000 -0.35867 -0.26396 50 5PY 0.00000 1.43411 -1.87752 0.00000 0.00000 51 5PZ 0.00000 -1.79318 -1.78522 0.00000 0.00000 52 6D 0 0.00000 0.04431 0.36800 0.00000 0.00000 53 6D+1 -0.30481 0.00000 0.00000 0.49871 0.25006 54 6D-1 0.00000 0.12505 -0.02997 0.00000 0.00000 55 6D+2 0.00000 -0.17863 0.03513 0.00000 0.00000 56 6D-2 0.33824 0.00000 0.00000 -0.01130 -0.13034 57 5 N 1S 0.00000 0.00850 0.00875 0.00000 0.00000 58 2S 0.00000 -0.16542 -0.23967 0.00000 0.00000 59 3S 0.00000 -0.52323 0.14237 0.00000 0.00000 60 4PX -0.00177 0.00000 0.00000 0.04157 -0.19815 61 4PY 0.00000 0.32576 -0.05380 0.00000 0.00000 62 4PZ 0.00000 0.03053 -0.33266 0.00000 0.00000 63 5PX 0.10499 0.00000 0.00000 0.35212 -0.30729 64 5PY 0.00000 -1.34228 1.38786 0.00000 0.00000 65 5PZ 0.00000 -1.64134 2.38601 0.00000 0.00000 66 6D 0 0.00000 -0.03117 -0.05090 0.00000 0.00000 67 6D+1 -0.11358 0.00000 0.00000 -0.16062 -0.01383 68 6D-1 0.00000 0.03091 0.03254 0.00000 0.00000 69 6D+2 0.00000 0.02360 -0.00044 0.00000 0.00000 70 6D-2 0.01309 0.00000 0.00000 0.01724 -0.22285 71 6 N 1S 0.00000 0.00850 -0.00875 0.00000 0.00000 72 2S 0.00000 -0.16542 0.23967 0.00000 0.00000 73 3S 0.00000 -0.52323 -0.14237 0.00000 0.00000 74 4PX 0.00177 0.00000 0.00000 0.04157 0.19815 75 4PY 0.00000 -0.32576 -0.05380 0.00000 0.00000 76 4PZ 0.00000 0.03053 0.33266 0.00000 0.00000 77 5PX -0.10499 0.00000 0.00000 0.35212 0.30729 78 5PY 0.00000 1.34228 1.38786 0.00000 0.00000 79 5PZ 0.00000 -1.64134 -2.38601 0.00000 0.00000 80 6D 0 0.00000 -0.03117 0.05090 0.00000 0.00000 81 6D+1 0.11358 0.00000 0.00000 -0.16062 0.01383 82 6D-1 0.00000 -0.03091 0.03254 0.00000 0.00000 83 6D+2 0.00000 0.02360 0.00044 0.00000 0.00000 84 6D-2 0.01309 0.00000 0.00000 -0.01724 -0.22285 85 7 H 1S 0.00000 0.42058 0.00000 0.00000 0.00000 86 2S 0.00000 0.35885 0.00000 0.00000 0.00000 87 3PX 0.00000 0.00000 0.00000 -0.16548 0.00000 88 3PY 0.00000 0.00000 -0.10590 0.00000 0.00000 89 3PZ 0.00000 0.03196 0.00000 0.00000 0.00000 90 8 H 1S 0.00000 -0.85490 0.00000 0.00000 0.00000 91 2S 0.00000 -1.26553 0.00000 0.00000 0.00000 92 3PX 0.00000 0.00000 0.00000 -0.35310 0.00000 93 3PY 0.00000 0.00000 -0.00159 0.00000 0.00000 94 3PZ 0.00000 -0.13476 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.07814 0.33545 0.00000 0.00000 96 2S 0.00000 0.33558 0.41306 0.00000 0.00000 97 3PX 0.31019 0.00000 0.00000 0.15829 -0.02182 98 3PY 0.00000 0.08109 0.04416 0.00000 0.00000 99 3PZ 0.00000 0.01450 0.00602 0.00000 0.00000 100 10 H 1S 0.00000 0.07814 -0.33545 0.00000 0.00000 101 2S 0.00000 0.33558 -0.41306 0.00000 0.00000 102 3PX -0.31019 0.00000 0.00000 0.15829 0.02182 103 3PY 0.00000 -0.08109 0.04416 0.00000 0.00000 104 3PZ 0.00000 0.01450 -0.00602 0.00000 0.00000 66 67 68 69 70 (A1)--V (A1)--V (A1)--V (B2)--V (B1)--V Eigenvalues -- 1.52254 1.56029 1.68204 1.72268 1.76127 1 1 C 1S -0.03333 -0.03395 0.02211 0.00000 0.00000 2 2S -0.52033 -0.63249 -0.01974 0.00000 0.00000 3 3S -0.16606 0.07226 -2.44596 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.02079 5 4PY 0.00000 0.00000 0.00000 -0.18379 0.00000 6 4PZ -0.21238 -0.23281 -0.22150 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.07251 8 5PY 0.00000 0.00000 0.00000 -0.82219 0.00000 9 5PZ -0.74225 2.89166 -0.87757 0.00000 0.00000 10 6D 0 0.41151 0.00522 0.03887 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.07595 12 6D-1 0.00000 0.00000 0.00000 -0.31765 0.00000 13 6D+2 0.02305 0.25635 0.63475 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S -0.06326 -0.05518 -0.01581 0.00000 0.00000 16 2S -0.54459 -0.48758 0.05707 0.00000 0.00000 17 3S 4.24057 6.25461 2.51207 0.00000 0.00000 18 4PX 0.00000 0.00000 0.00000 0.00000 0.24827 19 4PY 0.00000 0.00000 0.00000 0.29868 0.00000 20 4PZ 0.07008 -0.09552 -0.07985 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 0.00000 0.89996 22 5PY 0.00000 0.00000 0.00000 0.25826 0.00000 23 5PZ -2.12751 -4.19298 -1.45931 0.00000 0.00000 24 6D 0 0.39352 0.02032 0.08410 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 -0.41904 26 6D-1 0.00000 0.00000 0.00000 -0.07623 0.00000 27 6D+2 -0.22140 0.01888 0.22311 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S -0.00758 0.05240 0.02543 0.02075 0.00000 30 2S -0.15968 0.63894 0.31555 0.18507 0.00000 31 3S -1.58927 -3.40595 -2.76452 -1.51031 0.00000 32 4PX 0.00000 0.00000 0.00000 0.00000 -0.09932 33 4PY 0.15904 0.03568 -0.03879 -0.02205 0.00000 34 4PZ 0.05346 -0.35017 0.19033 -0.02286 0.00000 35 5PX 0.00000 0.00000 0.00000 0.00000 -0.60838 36 5PY 2.01024 3.33489 1.14848 1.17293 0.00000 37 5PZ 0.31509 0.64878 0.85278 0.51612 0.00000 38 6D 0 0.07027 0.21401 -0.40533 -0.02363 0.00000 39 6D+1 0.00000 0.00000 0.00000 0.00000 -0.40771 40 6D-1 0.26518 -0.05730 0.17796 -0.03389 0.00000 41 6D+2 -0.27441 0.19211 0.16880 0.03845 0.00000 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.38010 43 4 C 1S -0.00758 0.05240 0.02543 -0.02075 0.00000 44 2S -0.15968 0.63894 0.31555 -0.18507 0.00000 45 3S -1.58927 -3.40595 -2.76452 1.51031 0.00000 46 4PX 0.00000 0.00000 0.00000 0.00000 -0.09932 47 4PY -0.15904 -0.03568 0.03879 -0.02205 0.00000 48 4PZ 0.05346 -0.35017 0.19033 0.02286 0.00000 49 5PX 0.00000 0.00000 0.00000 0.00000 -0.60838 50 5PY -2.01024 -3.33489 -1.14848 1.17293 0.00000 51 5PZ 0.31509 0.64878 0.85278 -0.51612 0.00000 52 6D 0 0.07027 0.21401 -0.40533 0.02363 0.00000 53 6D+1 0.00000 0.00000 0.00000 0.00000 -0.40771 54 6D-1 -0.26518 0.05730 -0.17796 -0.03389 0.00000 55 6D+2 -0.27441 0.19211 0.16880 -0.03845 0.00000 56 6D-2 0.00000 0.00000 0.00000 0.00000 -0.38010 57 5 N 1S -0.02561 0.00406 -0.05644 -0.01987 0.00000 58 2S -0.16531 0.18090 -0.72957 -1.07256 0.00000 59 3S 1.07585 -0.20095 3.65163 2.67019 0.00000 60 4PX 0.00000 0.00000 0.00000 0.00000 -0.13451 61 4PY 0.14755 0.10448 -0.16791 -0.05314 0.00000 62 4PZ -0.04527 0.12154 0.04851 0.00142 0.00000 63 5PX 0.00000 0.00000 0.00000 0.00000 0.12985 64 5PY -0.83694 -0.47148 -0.85172 -0.68049 0.00000 65 5PZ 0.14892 -0.89168 0.58016 0.22405 0.00000 66 6D 0 0.03413 0.06775 -0.08367 -0.02501 0.00000 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.10816 68 6D-1 -0.06510 -0.04619 -0.04991 0.06109 0.00000 69 6D+2 -0.09656 0.02514 0.08805 0.18491 0.00000 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.04470 71 6 N 1S -0.02561 0.00406 -0.05644 0.01987 0.00000 72 2S -0.16531 0.18090 -0.72957 1.07256 0.00000 73 3S 1.07585 -0.20095 3.65163 -2.67019 0.00000 74 4PX 0.00000 0.00000 0.00000 0.00000 -0.13451 75 4PY -0.14755 -0.10448 0.16791 -0.05314 0.00000 76 4PZ -0.04527 0.12154 0.04851 -0.00142 0.00000 77 5PX 0.00000 0.00000 0.00000 0.00000 0.12985 78 5PY 0.83694 0.47148 0.85172 -0.68049 0.00000 79 5PZ 0.14892 -0.89168 0.58016 -0.22405 0.00000 80 6D 0 0.03413 0.06775 -0.08367 0.02501 0.00000 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.10816 82 6D-1 0.06510 0.04619 0.04991 0.06109 0.00000 83 6D+2 -0.09656 0.02514 0.08805 -0.18491 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00000 -0.04470 85 7 H 1S -0.61813 0.82846 0.04131 0.00000 0.00000 86 2S -0.17544 1.05303 0.01529 0.00000 0.00000 87 3PX 0.00000 0.00000 0.00000 0.00000 -0.04641 88 3PY 0.00000 0.00000 0.00000 -0.37803 0.00000 89 3PZ 0.04646 -0.12050 0.03532 0.00000 0.00000 90 8 H 1S -0.27655 0.51574 -0.04072 0.00000 0.00000 91 2S 0.51290 1.03909 0.34639 0.00000 0.00000 92 3PX 0.00000 0.00000 0.00000 0.00000 -0.39889 93 3PY 0.00000 0.00000 0.00000 -0.08894 0.00000 94 3PZ -0.00690 0.22887 -0.03787 0.00000 0.00000 95 9 H 1S -0.74919 -0.34914 -0.13568 -0.08691 0.00000 96 2S -0.48413 -0.91363 -0.16831 -0.37599 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.38544 98 3PY -0.08213 -0.05514 -0.07820 -0.20243 0.00000 99 3PZ -0.11387 -0.09594 -0.00070 0.28656 0.00000 100 10 H 1S -0.74919 -0.34914 -0.13568 0.08691 0.00000 101 2S -0.48413 -0.91363 -0.16831 0.37599 0.00000 102 3PX 0.00000 0.00000 0.00000 0.00000 0.38544 103 3PY 0.08213 0.05514 0.07820 -0.20243 0.00000 104 3PZ -0.11387 -0.09594 -0.00070 -0.28656 0.00000 71 72 73 74 75 (B2)--V (B2)--V (A1)--V (B1)--V (B2)--V Eigenvalues -- 1.76428 1.81504 1.81623 1.90165 1.90472 1 1 C 1S 0.00000 0.00000 -0.00266 0.00000 0.00000 2 2S 0.00000 0.00000 0.20159 0.00000 0.00000 3 3S 0.00000 0.00000 -0.68626 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 -0.10019 0.00000 5 4PY 0.00803 -0.35624 0.00000 0.00000 0.04627 6 4PZ 0.00000 0.00000 0.09470 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 -0.31196 0.00000 8 5PY -0.06019 -1.88326 0.00000 0.00000 0.11233 9 5PZ 0.00000 0.00000 -0.13865 0.00000 0.00000 10 6D 0 0.00000 0.00000 -0.22053 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.12922 0.00000 12 6D-1 0.14279 -0.50757 0.00000 0.00000 0.07657 13 6D+2 0.00000 0.00000 -0.04293 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 0.00000 -0.02677 0.00000 0.00000 16 2S 0.00000 0.00000 0.26216 0.00000 0.00000 17 3S 0.00000 0.00000 2.59416 0.00000 0.00000 18 4PX 0.00000 0.00000 0.00000 -0.21884 0.00000 19 4PY -0.31040 0.12417 0.00000 0.00000 0.11244 20 4PZ 0.00000 0.00000 -0.17996 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 -0.06504 0.00000 22 5PY 0.88303 0.20449 0.00000 0.00000 2.92636 23 5PZ 0.00000 0.00000 0.07044 0.00000 0.00000 24 6D 0 0.00000 0.00000 0.16032 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 -0.36132 0.00000 26 6D-1 -0.32285 -0.26909 0.00000 0.00000 -0.25031 27 6D+2 0.00000 0.00000 0.08380 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.01326 0.01757 0.00623 0.00000 -0.01474 30 2S -0.08006 -0.23726 0.10471 0.00000 -0.42166 31 3S -0.37156 -0.74500 -0.21736 0.00000 -0.63610 32 4PX 0.00000 0.00000 0.00000 -0.11266 0.00000 33 4PY 0.07201 0.16919 0.03177 0.00000 0.24008 34 4PZ 0.00526 0.06569 -0.10040 0.00000 -0.28081 35 5PX 0.00000 0.00000 0.00000 -0.15647 0.00000 36 5PY 0.02934 -0.08497 0.91718 0.00000 0.10933 37 5PZ 0.13292 0.72558 -1.45940 0.00000 -2.06368 38 6D 0 -0.15641 -0.29477 0.26232 0.00000 0.29433 39 6D+1 0.00000 0.00000 0.00000 -0.03153 0.00000 40 6D-1 -0.24547 -0.02034 0.24923 0.00000 0.13808 41 6D+2 -0.03642 -0.01642 0.03968 0.00000 -0.26697 42 6D-2 0.00000 0.00000 0.00000 -0.33887 0.00000 43 4 C 1S -0.01326 -0.01757 0.00623 0.00000 0.01474 44 2S 0.08006 0.23726 0.10471 0.00000 0.42166 45 3S 0.37156 0.74500 -0.21736 0.00000 0.63610 46 4PX 0.00000 0.00000 0.00000 -0.11266 0.00000 47 4PY 0.07201 0.16919 -0.03177 0.00000 0.24008 48 4PZ -0.00526 -0.06569 -0.10040 0.00000 0.28081 49 5PX 0.00000 0.00000 0.00000 -0.15647 0.00000 50 5PY 0.02934 -0.08497 -0.91718 0.00000 0.10933 51 5PZ -0.13292 -0.72558 -1.45940 0.00000 2.06368 52 6D 0 0.15641 0.29477 0.26232 0.00000 -0.29433 53 6D+1 0.00000 0.00000 0.00000 -0.03153 0.00000 54 6D-1 -0.24547 -0.02034 -0.24923 0.00000 0.13808 55 6D+2 0.03642 0.01642 0.03968 0.00000 0.26697 56 6D-2 0.00000 0.00000 0.00000 0.33887 0.00000 57 5 N 1S -0.00522 -0.05102 0.02171 0.00000 0.02655 58 2S -0.09314 -0.39565 -0.01281 0.00000 0.26902 59 3S 0.34920 2.75807 -0.92550 0.00000 -1.88495 60 4PX 0.00000 0.00000 0.00000 -0.07959 0.00000 61 4PY 0.11865 -0.32979 0.14242 0.00000 0.15557 62 4PZ 0.40309 0.15348 -0.12021 0.00000 -0.21209 63 5PX 0.00000 0.00000 0.00000 0.26433 0.00000 64 5PY -0.27308 -0.24927 -0.38826 0.00000 -0.15797 65 5PZ -0.47106 -0.04563 -0.39187 0.00000 -0.44509 66 6D 0 0.00589 -0.02397 0.01690 0.00000 0.01497 67 6D+1 0.00000 0.00000 0.00000 -0.02101 0.00000 68 6D-1 0.05926 -0.04720 0.05863 0.00000 -0.00469 69 6D+2 0.04765 0.03015 0.05305 0.00000 -0.06730 70 6D-2 0.00000 0.00000 0.00000 -0.11098 0.00000 71 6 N 1S 0.00522 0.05102 0.02171 0.00000 -0.02655 72 2S 0.09314 0.39565 -0.01281 0.00000 -0.26902 73 3S -0.34920 -2.75807 -0.92550 0.00000 1.88495 74 4PX 0.00000 0.00000 0.00000 -0.07959 0.00000 75 4PY 0.11865 -0.32979 -0.14242 0.00000 0.15557 76 4PZ -0.40309 -0.15348 -0.12021 0.00000 0.21209 77 5PX 0.00000 0.00000 0.00000 0.26433 0.00000 78 5PY -0.27308 -0.24927 0.38826 0.00000 -0.15797 79 5PZ 0.47106 0.04563 -0.39187 0.00000 0.44509 80 6D 0 -0.00589 0.02397 0.01690 0.00000 -0.01497 81 6D+1 0.00000 0.00000 0.00000 -0.02101 0.00000 82 6D-1 0.05926 -0.04720 -0.05863 0.00000 -0.00469 83 6D+2 -0.04765 -0.03015 0.05305 0.00000 0.06730 84 6D-2 0.00000 0.00000 0.00000 0.11098 0.00000 85 7 H 1S 0.00000 0.00000 0.21134 0.00000 0.00000 86 2S 0.00000 0.00000 -0.07635 0.00000 0.00000 87 3PX 0.00000 0.00000 0.00000 0.42315 0.00000 88 3PY -0.51566 0.64560 0.00000 0.00000 -0.00115 89 3PZ 0.00000 0.00000 -0.11351 0.00000 0.00000 90 8 H 1S 0.00000 0.00000 -0.40678 0.00000 0.00000 91 2S 0.00000 0.00000 0.04150 0.00000 0.00000 92 3PX 0.00000 0.00000 0.00000 0.66971 0.00000 93 3PY -0.25422 -0.25239 0.00000 0.00000 -0.79746 94 3PZ 0.00000 0.00000 -0.00785 0.00000 0.00000 95 9 H 1S 0.10481 -0.00940 -0.08244 0.00000 0.09182 96 2S -0.10473 -0.01385 -0.02152 0.00000 0.24381 97 3PX 0.00000 0.00000 0.00000 0.54799 0.00000 98 3PY 0.16938 0.02304 -0.35065 0.00000 -0.20778 99 3PZ -0.29345 -0.18693 0.51483 0.00000 0.12275 100 10 H 1S -0.10481 0.00940 -0.08244 0.00000 -0.09182 101 2S 0.10473 0.01385 -0.02152 0.00000 -0.24381 102 3PX 0.00000 0.00000 0.00000 0.54799 0.00000 103 3PY 0.16938 0.02304 0.35065 0.00000 -0.20778 104 3PZ 0.29345 0.18693 0.51483 0.00000 -0.12275 76 77 78 79 80 (A1)--V (B2)--V (B1)--V (A2)--V (A1)--V Eigenvalues -- 1.93010 1.93550 1.98890 1.98964 2.04510 1 1 C 1S -0.03591 0.00000 0.00000 0.00000 0.00851 2 2S -0.49026 0.00000 0.00000 0.00000 -0.08811 3 3S 1.53204 0.00000 0.00000 0.00000 -2.05704 4 4PX 0.00000 0.00000 -0.19975 0.00000 0.00000 5 4PY 0.00000 -0.09807 0.00000 0.00000 0.00000 6 4PZ 0.01107 0.00000 0.00000 0.00000 -0.14825 7 5PX 0.00000 0.00000 -0.41211 0.00000 0.00000 8 5PY 0.00000 0.11681 0.00000 0.00000 0.00000 9 5PZ 0.03760 0.00000 0.00000 0.00000 -1.39785 10 6D 0 0.58960 0.00000 0.00000 0.00000 0.02540 11 6D+1 0.00000 0.00000 0.58528 0.00000 0.00000 12 6D-1 0.00000 -0.12554 0.00000 0.00000 0.00000 13 6D+2 -0.15520 0.00000 0.00000 0.00000 0.11499 14 6D-2 0.00000 0.00000 0.00000 -0.18009 0.00000 15 2 C 1S 0.01379 0.00000 0.00000 0.00000 -0.08712 16 2S 0.70716 0.00000 0.00000 0.00000 -0.91383 17 3S 0.16901 0.00000 0.00000 0.00000 4.46660 18 4PX 0.00000 0.00000 0.04919 0.00000 0.00000 19 4PY 0.00000 -0.17069 0.00000 0.00000 0.00000 20 4PZ -0.20841 0.00000 0.00000 0.00000 0.22631 21 5PX 0.00000 0.00000 0.19464 0.00000 0.00000 22 5PY 0.00000 2.28961 0.00000 0.00000 0.00000 23 5PZ -0.01313 0.00000 0.00000 0.00000 -3.30982 24 6D 0 -0.43055 0.00000 0.00000 0.00000 -0.05993 25 6D+1 0.00000 0.00000 0.34465 0.00000 0.00000 26 6D-1 0.00000 -0.20902 0.00000 0.00000 0.00000 27 6D+2 0.05663 0.00000 0.00000 0.00000 -0.47679 28 6D-2 0.00000 0.00000 0.00000 0.26945 0.00000 29 3 C 1S 0.01288 0.02292 0.00000 0.00000 -0.01375 30 2S 0.16837 0.27492 0.00000 0.00000 -0.18616 31 3S -0.60856 -1.66641 0.00000 0.00000 -3.14235 32 4PX 0.00000 0.00000 0.03202 -0.20103 0.00000 33 4PY 0.05733 0.08866 0.00000 0.00000 0.27975 34 4PZ -0.13192 -0.01408 0.00000 0.00000 -0.07422 35 5PX 0.00000 0.00000 -0.15783 -0.29386 0.00000 36 5PY 0.38074 -0.11070 0.00000 0.00000 1.36973 37 5PZ 0.08797 -1.44029 0.00000 0.00000 0.67448 38 6D 0 -0.01146 0.13708 0.00000 0.00000 0.19683 39 6D+1 0.00000 0.00000 0.17778 -0.21051 0.00000 40 6D-1 0.05288 -0.26486 0.00000 0.00000 -0.15146 41 6D+2 0.19480 0.33676 0.00000 0.00000 -0.10914 42 6D-2 0.00000 0.00000 0.04004 -0.36510 0.00000 43 4 C 1S 0.01288 -0.02292 0.00000 0.00000 -0.01375 44 2S 0.16837 -0.27492 0.00000 0.00000 -0.18616 45 3S -0.60856 1.66641 0.00000 0.00000 -3.14235 46 4PX 0.00000 0.00000 0.03202 0.20103 0.00000 47 4PY -0.05733 0.08866 0.00000 0.00000 -0.27975 48 4PZ -0.13192 0.01408 0.00000 0.00000 -0.07422 49 5PX 0.00000 0.00000 -0.15783 0.29386 0.00000 50 5PY -0.38074 -0.11070 0.00000 0.00000 -1.36973 51 5PZ 0.08797 1.44029 0.00000 0.00000 0.67448 52 6D 0 -0.01146 -0.13708 0.00000 0.00000 0.19683 53 6D+1 0.00000 0.00000 0.17778 0.21051 0.00000 54 6D-1 -0.05288 -0.26486 0.00000 0.00000 0.15146 55 6D+2 0.19480 -0.33676 0.00000 0.00000 -0.10914 56 6D-2 0.00000 0.00000 -0.04004 -0.36510 0.00000 57 5 N 1S 0.00451 0.00844 0.00000 0.00000 -0.04054 58 2S -0.01112 0.43028 0.00000 0.00000 -1.16519 59 3S -0.19149 -1.16190 0.00000 0.00000 3.41992 60 4PX 0.00000 0.00000 -0.12510 -0.09086 0.00000 61 4PY 0.04246 -0.32024 0.00000 0.00000 -0.05638 62 4PZ -0.28861 -0.13384 0.00000 0.00000 -0.21854 63 5PX 0.00000 0.00000 0.33715 0.22787 0.00000 64 5PY 0.10169 0.39565 0.00000 0.00000 -0.88587 65 5PZ 0.52545 -0.06762 0.00000 0.00000 0.66988 66 6D 0 0.02298 0.09709 0.00000 0.00000 -0.05350 67 6D+1 0.00000 0.00000 0.11877 0.17165 0.00000 68 6D-1 -0.16571 0.21671 0.00000 0.00000 0.12776 69 6D+2 -0.07398 0.11776 0.00000 0.00000 0.14850 70 6D-2 0.00000 0.00000 -0.15717 -0.17630 0.00000 71 6 N 1S 0.00451 -0.00844 0.00000 0.00000 -0.04054 72 2S -0.01112 -0.43028 0.00000 0.00000 -1.16519 73 3S -0.19149 1.16190 0.00000 0.00000 3.41992 74 4PX 0.00000 0.00000 -0.12510 0.09086 0.00000 75 4PY -0.04246 -0.32024 0.00000 0.00000 0.05638 76 4PZ -0.28861 0.13384 0.00000 0.00000 -0.21854 77 5PX 0.00000 0.00000 0.33715 -0.22787 0.00000 78 5PY -0.10169 0.39565 0.00000 0.00000 0.88587 79 5PZ 0.52545 0.06762 0.00000 0.00000 0.66988 80 6D 0 0.02298 -0.09709 0.00000 0.00000 -0.05350 81 6D+1 0.00000 0.00000 0.11877 -0.17165 0.00000 82 6D-1 0.16571 0.21671 0.00000 0.00000 -0.12776 83 6D+2 -0.07398 -0.11776 0.00000 0.00000 0.14850 84 6D-2 0.00000 0.00000 0.15717 -0.17630 0.00000 85 7 H 1S -0.59475 0.00000 0.00000 0.00000 -0.11168 86 2S 0.09617 0.00000 0.00000 0.00000 -0.31802 87 3PX 0.00000 0.00000 0.95385 0.00000 0.00000 88 3PY 0.00000 0.06841 0.00000 0.00000 0.00000 89 3PZ 0.30846 0.00000 0.00000 0.00000 -0.03142 90 8 H 1S 0.27170 0.00000 0.00000 0.00000 0.32159 91 2S -0.12744 0.00000 0.00000 0.00000 0.77969 92 3PX 0.00000 0.00000 -0.48694 0.00000 0.00000 93 3PY 0.00000 -0.23515 0.00000 0.00000 0.00000 94 3PZ 0.24752 0.00000 0.00000 0.00000 0.25920 95 9 H 1S 0.01982 0.66164 0.00000 0.00000 0.00464 96 2S -0.12359 0.12472 0.00000 0.00000 -0.34002 97 3PX 0.00000 0.00000 -0.08502 0.72840 0.00000 98 3PY 0.00276 0.14023 0.00000 0.00000 0.07416 99 3PZ 0.19913 0.26093 0.00000 0.00000 0.14382 100 10 H 1S 0.01982 -0.66164 0.00000 0.00000 0.00464 101 2S -0.12359 -0.12472 0.00000 0.00000 -0.34002 102 3PX 0.00000 0.00000 -0.08502 -0.72840 0.00000 103 3PY -0.00276 0.14023 0.00000 0.00000 -0.07416 104 3PZ 0.19913 -0.26093 0.00000 0.00000 0.14382 81 82 83 84 85 (A2)--V (A1)--V (B2)--V (B2)--V (A1)--V Eigenvalues -- 2.10375 2.14145 2.14887 2.25120 2.26534 1 1 C 1S 0.00000 -0.07663 0.00000 0.00000 -0.05084 2 2S 0.00000 -0.76077 0.00000 0.00000 -0.48916 3 3S 0.00000 1.32879 0.00000 0.00000 1.41194 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.01578 -0.31168 0.00000 6 4PZ 0.00000 -0.05614 0.00000 0.00000 0.11201 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.02502 -0.54249 0.00000 9 5PZ 0.00000 1.43931 0.00000 0.00000 1.15859 10 6D 0 0.00000 0.18437 0.00000 0.00000 0.17528 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.12691 -0.30164 0.00000 13 6D+2 0.00000 -0.72222 0.00000 0.00000 -0.31383 14 6D-2 0.36964 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 0.04348 0.00000 0.00000 -0.08796 16 2S 0.00000 -0.27432 0.00000 0.00000 -0.62464 17 3S 0.00000 -0.15537 0.00000 0.00000 5.92720 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.71725 -0.73256 0.00000 20 4PZ 0.00000 0.29708 0.00000 0.00000 -0.64627 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 2.10397 -2.03499 0.00000 23 5PZ 0.00000 -0.26107 0.00000 0.00000 -2.64481 24 6D 0 0.00000 0.02458 0.00000 0.00000 0.47198 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 -0.86178 0.08975 0.00000 27 6D+2 0.00000 0.77025 0.00000 0.00000 -0.54134 28 6D-2 1.05647 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.00000 0.01786 0.05590 -0.06976 0.06358 30 2S 0.00000 0.48906 -0.05807 -0.70556 0.51212 31 3S 0.00000 -0.68682 -1.79671 3.30204 -3.76110 32 4PX -0.17844 0.00000 0.00000 0.00000 0.00000 33 4PY 0.00000 -0.40428 0.29741 -0.12127 0.45929 34 4PZ 0.00000 0.31330 -0.18621 0.10190 -0.01029 35 5PX -0.13387 0.00000 0.00000 0.00000 0.00000 36 5PY 0.00000 0.70638 1.32989 -1.62143 2.07154 37 5PZ 0.00000 0.81142 -1.06266 0.10539 0.20205 38 6D 0 0.00000 -0.22056 -0.42104 -0.05387 -0.08980 39 6D+1 -0.36262 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00000 -0.34707 0.23476 -0.37310 0.11494 41 6D+2 0.00000 -0.21082 0.34745 -0.65420 0.51935 42 6D-2 0.60305 0.00000 0.00000 0.00000 0.00000 43 4 C 1S 0.00000 0.01786 -0.05590 0.06976 0.06358 44 2S 0.00000 0.48906 0.05807 0.70556 0.51212 45 3S 0.00000 -0.68682 1.79671 -3.30204 -3.76110 46 4PX 0.17844 0.00000 0.00000 0.00000 0.00000 47 4PY 0.00000 0.40428 0.29741 -0.12127 -0.45929 48 4PZ 0.00000 0.31330 0.18621 -0.10190 -0.01029 49 5PX 0.13387 0.00000 0.00000 0.00000 0.00000 50 5PY 0.00000 -0.70638 1.32989 -1.62143 -2.07154 51 5PZ 0.00000 0.81142 1.06266 -0.10539 0.20205 52 6D 0 0.00000 -0.22056 0.42104 0.05387 -0.08980 53 6D+1 0.36262 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.00000 0.34707 0.23476 -0.37310 -0.11494 55 6D+2 0.00000 -0.21082 -0.34745 0.65420 0.51935 56 6D-2 0.60305 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.00000 -0.00795 0.00422 -0.00417 -0.00056 58 2S 0.00000 -0.39839 0.55776 0.21903 0.00163 59 3S 0.00000 0.41282 -0.83123 -0.39796 0.12073 60 4PX -0.12623 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 0.21235 0.09015 -0.23538 0.08995 62 4PZ 0.00000 0.29196 0.34388 0.03382 0.14252 63 5PX -0.07349 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00000 -0.08489 -0.24713 0.10206 0.07962 65 5PZ 0.00000 0.15000 -0.40497 -0.56048 0.26848 66 6D 0 0.00000 0.08893 0.06756 0.07945 0.04859 67 6D+1 0.18796 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.13474 -0.00920 0.24367 0.03651 69 6D+2 0.00000 0.08469 -0.02657 -0.06715 0.08842 70 6D-2 0.02636 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 -0.00795 -0.00422 0.00417 -0.00056 72 2S 0.00000 -0.39839 -0.55776 -0.21903 0.00163 73 3S 0.00000 0.41282 0.83123 0.39796 0.12073 74 4PX 0.12623 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 -0.21235 0.09015 -0.23538 -0.08995 76 4PZ 0.00000 0.29196 -0.34388 -0.03382 0.14252 77 5PX 0.07349 0.00000 0.00000 0.00000 0.00000 78 5PY 0.00000 0.08489 -0.24713 0.10206 -0.07962 79 5PZ 0.00000 0.15000 0.40497 0.56048 0.26848 80 6D 0 0.00000 0.08893 -0.06756 -0.07945 0.04859 81 6D+1 -0.18796 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 -0.13474 -0.00920 0.24367 -0.03651 83 6D+2 0.00000 0.08469 0.02657 0.06715 0.08842 84 6D-2 0.02636 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 0.11432 0.00000 0.00000 0.07036 86 2S 0.00000 0.47586 0.00000 0.00000 0.40916 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 -0.04089 -0.04411 0.00000 89 3PZ 0.00000 0.07264 0.00000 0.00000 0.18053 90 8 H 1S 0.00000 0.08510 0.00000 0.00000 -0.15435 91 2S 0.00000 0.06534 0.00000 0.00000 0.84586 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.28435 0.52359 0.00000 94 3PZ 0.00000 -0.03419 0.00000 0.00000 -0.48413 95 9 H 1S 0.00000 -0.13788 0.03926 -0.09132 0.00781 96 2S 0.00000 -0.32225 -0.20950 0.43304 -0.59075 97 3PX -0.16589 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 -0.08138 -0.30414 -0.24675 0.29750 99 3PZ 0.00000 0.09652 0.28228 0.17728 0.18618 100 10 H 1S 0.00000 -0.13788 -0.03926 0.09132 0.00781 101 2S 0.00000 -0.32225 0.20950 -0.43304 -0.59075 102 3PX 0.16589 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.08138 -0.30414 -0.24675 -0.29750 104 3PZ 0.00000 0.09652 -0.28228 -0.17728 0.18618 86 87 88 89 90 (B1)--V (A1)--V (B2)--V (A2)--V (B1)--V Eigenvalues -- 2.30938 2.40506 2.45804 2.47155 2.49624 1 1 C 1S 0.00000 0.07277 0.00000 0.00000 0.00000 2 2S 0.00000 -0.23641 0.00000 0.00000 0.00000 3 3S 0.00000 -2.39354 0.00000 0.00000 0.00000 4 4PX 0.00242 0.00000 0.00000 0.00000 0.23392 5 4PY 0.00000 0.00000 0.32364 0.00000 0.00000 6 4PZ 0.00000 0.16513 0.00000 0.00000 0.00000 7 5PX -0.13412 0.00000 0.00000 0.00000 0.17103 8 5PY 0.00000 0.00000 1.92393 0.00000 0.00000 9 5PZ 0.00000 -0.45830 0.00000 0.00000 0.00000 10 6D 0 0.00000 0.12234 0.00000 0.00000 0.00000 11 6D+1 -0.50050 0.00000 0.00000 0.00000 0.28114 12 6D-1 0.00000 0.00000 -0.61040 0.00000 0.00000 13 6D+2 0.00000 0.86108 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.47851 0.00000 15 2 C 1S 0.00000 0.00646 0.00000 0.00000 0.00000 16 2S 0.00000 -0.77305 0.00000 0.00000 0.00000 17 3S 0.00000 -1.27430 0.00000 0.00000 0.00000 18 4PX -0.10138 0.00000 0.00000 0.00000 -0.14860 19 4PY 0.00000 0.00000 0.30734 0.00000 0.00000 20 4PZ 0.00000 0.24957 0.00000 0.00000 0.00000 21 5PX 0.03730 0.00000 0.00000 0.00000 -0.05671 22 5PY 0.00000 0.00000 -1.29389 0.00000 0.00000 23 5PZ 0.00000 1.17715 0.00000 0.00000 0.00000 24 6D 0 0.00000 0.17135 0.00000 0.00000 0.00000 25 6D+1 0.87282 0.00000 0.00000 0.00000 0.09084 26 6D-1 0.00000 0.00000 0.22040 0.00000 0.00000 27 6D+2 0.00000 0.34901 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.16029 0.00000 29 3 C 1S 0.00000 -0.03818 0.01095 0.00000 0.00000 30 2S 0.00000 0.14977 -0.39294 0.00000 0.00000 31 3S 0.00000 2.39717 -0.43699 0.00000 0.00000 32 4PX 0.01378 0.00000 0.00000 0.01182 -0.08441 33 4PY 0.00000 -0.11531 -0.34761 0.00000 0.00000 34 4PZ 0.00000 0.03118 0.09121 0.00000 0.00000 35 5PX -0.08190 0.00000 0.00000 0.14570 -0.05603 36 5PY 0.00000 -0.55245 -0.96786 0.00000 0.00000 37 5PZ 0.00000 -1.06519 1.17074 0.00000 0.00000 38 6D 0 0.00000 0.09840 -0.12003 0.00000 0.00000 39 6D+1 -0.04328 0.00000 0.00000 -0.50707 0.35281 40 6D-1 0.00000 -0.54168 0.31882 0.00000 0.00000 41 6D+2 0.00000 -0.38194 0.20669 0.00000 0.00000 42 6D-2 -0.57482 0.00000 0.00000 -0.21905 -0.22318 43 4 C 1S 0.00000 -0.03818 -0.01095 0.00000 0.00000 44 2S 0.00000 0.14977 0.39294 0.00000 0.00000 45 3S 0.00000 2.39717 0.43699 0.00000 0.00000 46 4PX 0.01378 0.00000 0.00000 -0.01182 -0.08441 47 4PY 0.00000 0.11531 -0.34761 0.00000 0.00000 48 4PZ 0.00000 0.03118 -0.09121 0.00000 0.00000 49 5PX -0.08190 0.00000 0.00000 -0.14570 -0.05603 50 5PY 0.00000 0.55245 -0.96786 0.00000 0.00000 51 5PZ 0.00000 -1.06519 -1.17074 0.00000 0.00000 52 6D 0 0.00000 0.09840 0.12003 0.00000 0.00000 53 6D+1 -0.04328 0.00000 0.00000 0.50707 0.35281 54 6D-1 0.00000 0.54168 0.31882 0.00000 0.00000 55 6D+2 0.00000 -0.38194 -0.20669 0.00000 0.00000 56 6D-2 0.57482 0.00000 0.00000 -0.21905 0.22318 57 5 N 1S 0.00000 0.00712 0.00288 0.00000 0.00000 58 2S 0.00000 0.55848 0.51350 0.00000 0.00000 59 3S 0.00000 -0.90023 -0.56408 0.00000 0.00000 60 4PX -0.03971 0.00000 0.00000 -0.03958 0.05012 61 4PY 0.00000 -0.31155 -0.29302 0.00000 0.00000 62 4PZ 0.00000 -0.19248 -0.10223 0.00000 0.00000 63 5PX 0.20238 0.00000 0.00000 -0.39320 -0.02583 64 5PY 0.00000 -0.50832 1.17953 0.00000 0.00000 65 5PZ 0.00000 -1.16980 1.54850 0.00000 0.00000 66 6D 0 0.00000 -0.12090 0.18168 0.00000 0.00000 67 6D+1 0.10689 0.00000 0.00000 -0.38919 0.57292 68 6D-1 0.00000 0.14826 0.11016 0.00000 0.00000 69 6D+2 0.00000 -0.12885 0.18820 0.00000 0.00000 70 6D-2 -0.20837 0.00000 0.00000 0.58057 0.51653 71 6 N 1S 0.00000 0.00712 -0.00288 0.00000 0.00000 72 2S 0.00000 0.55848 -0.51350 0.00000 0.00000 73 3S 0.00000 -0.90023 0.56408 0.00000 0.00000 74 4PX -0.03971 0.00000 0.00000 0.03958 0.05012 75 4PY 0.00000 0.31155 -0.29302 0.00000 0.00000 76 4PZ 0.00000 -0.19248 0.10223 0.00000 0.00000 77 5PX 0.20238 0.00000 0.00000 0.39320 -0.02583 78 5PY 0.00000 0.50832 1.17953 0.00000 0.00000 79 5PZ 0.00000 -1.16980 -1.54850 0.00000 0.00000 80 6D 0 0.00000 -0.12090 -0.18168 0.00000 0.00000 81 6D+1 0.10689 0.00000 0.00000 0.38919 0.57292 82 6D-1 0.00000 -0.14826 0.11016 0.00000 0.00000 83 6D+2 0.00000 -0.12885 -0.18820 0.00000 0.00000 84 6D-2 0.20837 0.00000 0.00000 0.58057 -0.51653 85 7 H 1S 0.00000 0.28648 0.00000 0.00000 0.00000 86 2S 0.00000 0.19093 0.00000 0.00000 0.00000 87 3PX -0.34113 0.00000 0.00000 0.00000 0.03310 88 3PY 0.00000 0.00000 -0.59594 0.00000 0.00000 89 3PZ 0.00000 0.51709 0.00000 0.00000 0.00000 90 8 H 1S 0.00000 -0.11797 0.00000 0.00000 0.00000 91 2S 0.00000 -0.16371 0.00000 0.00000 0.00000 92 3PX -0.62694 0.00000 0.00000 0.00000 0.01644 93 3PY 0.00000 0.00000 -0.11189 0.00000 0.00000 94 3PZ 0.00000 -0.26539 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00257 0.26447 0.00000 0.00000 96 2S 0.00000 0.07743 0.40524 0.00000 0.00000 97 3PX 0.41818 0.00000 0.00000 0.24445 0.08765 98 3PY 0.00000 -0.03625 -0.27067 0.00000 0.00000 99 3PZ 0.00000 0.36875 -0.46548 0.00000 0.00000 100 10 H 1S 0.00000 0.00257 -0.26447 0.00000 0.00000 101 2S 0.00000 0.07743 -0.40524 0.00000 0.00000 102 3PX 0.41818 0.00000 0.00000 -0.24445 0.08765 103 3PY 0.00000 0.03625 -0.27067 0.00000 0.00000 104 3PZ 0.00000 0.36875 0.46548 0.00000 0.00000 91 92 93 94 95 (A1)--V (B2)--V (B1)--V (A1)--V (A1)--V Eigenvalues -- 2.51158 2.57249 2.67824 2.74661 2.80796 1 1 C 1S 0.00463 0.00000 0.00000 -0.01217 -0.02684 2 2S 0.05710 0.00000 0.00000 -0.39301 -0.29503 3 3S -0.79234 0.00000 0.00000 0.13377 -0.21524 4 4PX 0.00000 0.00000 0.08712 0.00000 0.00000 5 4PY 0.00000 -0.36705 0.00000 0.00000 0.00000 6 4PZ -0.89377 0.00000 0.00000 0.05616 -0.55600 7 5PX 0.00000 0.00000 0.22943 0.00000 0.00000 8 5PY 0.00000 0.82088 0.00000 0.00000 0.00000 9 5PZ -0.86075 0.00000 0.00000 0.73096 -0.09532 10 6D 0 0.23980 0.00000 0.00000 -0.07529 0.32240 11 6D+1 0.00000 0.00000 0.52196 0.00000 0.00000 12 6D-1 0.00000 -0.81037 0.00000 0.00000 0.00000 13 6D+2 0.25722 0.00000 0.00000 -0.02076 0.00401 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.01293 0.00000 0.00000 -0.06800 -0.09683 16 2S -0.00012 0.00000 0.00000 0.31588 -0.95812 17 3S -0.46707 0.00000 0.00000 3.87673 4.93091 18 4PX 0.00000 0.00000 0.00429 0.00000 0.00000 19 4PY 0.00000 0.14084 0.00000 0.00000 0.00000 20 4PZ 0.07707 0.00000 0.00000 0.94085 -0.22719 21 5PX 0.00000 0.00000 -0.12795 0.00000 0.00000 22 5PY 0.00000 0.12029 0.00000 0.00000 0.00000 23 5PZ 0.66200 0.00000 0.00000 -0.39782 -2.15932 24 6D 0 -0.01815 0.00000 0.00000 0.58358 -0.41007 25 6D+1 0.00000 0.00000 0.44612 0.00000 0.00000 26 6D-1 0.00000 -0.03219 0.00000 0.00000 0.00000 27 6D+2 0.16652 0.00000 0.00000 -0.52078 -0.73894 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S -0.01204 0.00752 0.00000 0.03521 0.04378 30 2S 0.09702 -0.07265 0.00000 0.33527 -0.27282 31 3S 0.71652 -1.11119 0.00000 -1.32802 -3.22895 32 4PX 0.00000 0.00000 0.13394 0.00000 0.00000 33 4PY 0.27553 0.36214 0.00000 0.29024 -0.25411 34 4PZ 0.44950 0.54185 0.00000 -0.09861 -0.43113 35 5PX 0.00000 0.00000 0.18193 0.00000 0.00000 36 5PY 0.05678 0.40227 0.00000 1.04191 1.36880 37 5PZ -0.06661 0.65080 0.00000 -0.17513 -0.27266 38 6D 0 -0.22692 -0.26205 0.00000 -0.46686 -0.49970 39 6D+1 0.00000 0.00000 -0.40466 0.00000 0.00000 40 6D-1 -0.05147 0.11357 0.00000 0.22585 -0.37808 41 6D+2 -0.21266 -0.04980 0.00000 -0.02190 0.27779 42 6D-2 0.00000 0.00000 -0.30972 0.00000 0.00000 43 4 C 1S -0.01204 -0.00752 0.00000 0.03521 0.04378 44 2S 0.09702 0.07265 0.00000 0.33527 -0.27282 45 3S 0.71652 1.11119 0.00000 -1.32802 -3.22895 46 4PX 0.00000 0.00000 0.13394 0.00000 0.00000 47 4PY -0.27553 0.36214 0.00000 -0.29024 0.25411 48 4PZ 0.44950 -0.54185 0.00000 -0.09861 -0.43113 49 5PX 0.00000 0.00000 0.18193 0.00000 0.00000 50 5PY -0.05678 0.40227 0.00000 -1.04191 -1.36880 51 5PZ -0.06661 -0.65080 0.00000 -0.17513 -0.27266 52 6D 0 -0.22692 0.26205 0.00000 -0.46686 -0.49970 53 6D+1 0.00000 0.00000 -0.40466 0.00000 0.00000 54 6D-1 0.05147 0.11357 0.00000 -0.22585 0.37808 55 6D+2 -0.21266 0.04980 0.00000 -0.02190 0.27779 56 6D-2 0.00000 0.00000 0.30972 0.00000 0.00000 57 5 N 1S -0.02783 -0.03559 0.00000 0.00368 -0.01778 58 2S -0.21369 -0.14929 0.00000 0.33881 0.02003 59 3S 1.09679 1.22211 0.00000 -0.28715 0.88787 60 4PX 0.00000 0.00000 -0.00148 0.00000 0.00000 61 4PY -0.07904 -0.19892 0.00000 0.03256 0.01421 62 4PZ 0.03607 -0.05128 0.00000 0.28024 0.21425 63 5PX 0.00000 0.00000 -0.41833 0.00000 0.00000 64 5PY -0.63017 -0.21579 0.00000 -0.11457 -0.60381 65 5PZ 0.05131 1.19507 0.00000 -0.31295 -0.01344 66 6D 0 0.20233 0.29564 0.00000 -0.11583 -0.02554 67 6D+1 0.00000 0.00000 -0.50375 0.00000 0.00000 68 6D-1 -0.08107 -0.15899 0.00000 0.15224 -0.01204 69 6D+2 -0.43432 -0.52689 0.00000 -0.03852 -0.17461 70 6D-2 0.00000 0.00000 0.50188 0.00000 0.00000 71 6 N 1S -0.02783 0.03559 0.00000 0.00368 -0.01778 72 2S -0.21369 0.14929 0.00000 0.33881 0.02003 73 3S 1.09679 -1.22211 0.00000 -0.28715 0.88787 74 4PX 0.00000 0.00000 -0.00148 0.00000 0.00000 75 4PY 0.07904 -0.19892 0.00000 -0.03256 -0.01421 76 4PZ 0.03607 0.05128 0.00000 0.28024 0.21425 77 5PX 0.00000 0.00000 -0.41833 0.00000 0.00000 78 5PY 0.63017 -0.21579 0.00000 0.11457 0.60381 79 5PZ 0.05131 -1.19507 0.00000 -0.31295 -0.01344 80 6D 0 0.20233 -0.29564 0.00000 -0.11583 -0.02554 81 6D+1 0.00000 0.00000 -0.50375 0.00000 0.00000 82 6D-1 0.08107 -0.15899 0.00000 -0.15224 0.01204 83 6D+2 -0.43432 0.52689 0.00000 -0.03852 -0.17461 84 6D-2 0.00000 0.00000 -0.50188 0.00000 0.00000 85 7 H 1S -0.62945 0.00000 0.00000 0.27580 -0.41159 86 2S -0.49036 0.00000 0.00000 0.30695 -0.09970 87 3PX 0.00000 0.00000 0.25612 0.00000 0.00000 88 3PY 0.00000 -0.52763 0.00000 0.00000 0.00000 89 3PZ -0.87984 0.00000 0.00000 0.18105 -0.44434 90 8 H 1S -0.11373 0.00000 0.00000 -1.28896 0.38563 91 2S -0.21645 0.00000 0.00000 -0.46918 0.50131 92 3PX 0.00000 0.00000 -0.25354 0.00000 0.00000 93 3PY 0.00000 -0.06843 0.00000 0.00000 0.00000 94 3PZ 0.01002 0.00000 0.00000 1.27877 -0.35653 95 9 H 1S -0.40587 -0.33517 0.00000 -0.31173 0.66569 96 2S -0.22289 -0.27407 0.00000 -0.22812 0.06282 97 3PX 0.00000 0.00000 0.20587 0.00000 0.00000 98 3PY 0.42506 0.39730 0.00000 0.12725 -0.84514 99 3PZ 0.38735 0.22573 0.00000 0.28208 0.03490 100 10 H 1S -0.40587 0.33517 0.00000 -0.31173 0.66569 101 2S -0.22289 0.27407 0.00000 -0.22812 0.06282 102 3PX 0.00000 0.00000 0.20587 0.00000 0.00000 103 3PY -0.42506 0.39730 0.00000 -0.12725 0.84514 104 3PZ 0.38735 -0.22573 0.00000 0.28208 0.03490 96 97 98 99 100 (A2)--V (B2)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 2.88872 2.89724 3.02272 3.06779 3.13412 1 1 C 1S 0.00000 0.00000 0.02419 0.00000 -0.02306 2 2S 0.00000 0.00000 -0.50553 0.00000 1.07873 3 3S 0.00000 0.00000 -1.74410 0.00000 2.74558 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.64952 0.00000 -0.08083 0.00000 6 4PZ 0.00000 0.00000 0.63772 0.00000 0.08404 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 1.03444 0.00000 0.11283 0.00000 9 5PZ 0.00000 0.00000 -0.14228 0.00000 0.40716 10 6D 0 0.00000 0.00000 -0.81689 0.00000 0.62628 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.07976 0.00000 0.14206 0.00000 13 6D+2 0.00000 0.00000 0.17160 0.00000 -0.21874 14 6D-2 0.74915 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 0.00000 -0.04348 0.00000 -0.02410 16 2S 0.00000 0.00000 -0.20683 0.00000 -0.31334 17 3S 0.00000 0.00000 2.17162 0.00000 -0.06490 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.22970 0.00000 0.18497 0.00000 20 4PZ 0.00000 0.00000 0.06990 0.00000 0.38539 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 -1.78165 0.00000 -0.80458 0.00000 23 5PZ 0.00000 0.00000 -1.05778 0.00000 0.15724 24 6D 0 0.00000 0.00000 -0.04521 0.00000 0.18924 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 -0.93862 0.00000 -0.99590 0.00000 27 6D+2 0.00000 0.00000 -0.31077 0.00000 -0.03029 28 6D-2 -0.41763 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.00000 -0.06706 0.02010 -0.01160 0.00523 30 2S 0.00000 -0.40091 -0.56692 -0.85068 -0.07821 31 3S 0.00000 2.26768 -2.41016 -0.55142 -0.05110 32 4PX -0.04019 0.00000 0.00000 0.00000 0.00000 33 4PY 0.00000 0.72157 0.00580 -0.17900 0.00463 34 4PZ 0.00000 -0.00375 0.43884 -0.20707 0.21641 35 5PX 0.00993 0.00000 0.00000 0.00000 0.00000 36 5PY 0.00000 -0.72741 0.53307 -0.38814 -0.24235 37 5PZ 0.00000 0.98902 0.59239 0.69604 0.22025 38 6D 0 0.00000 0.43835 -0.44486 0.59027 -0.32383 39 6D+1 0.44316 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00000 0.48918 -0.05309 -0.37448 -0.26879 41 6D+2 0.00000 -0.25374 0.11765 0.68947 -0.18261 42 6D-2 -0.22388 0.00000 0.00000 0.00000 0.00000 43 4 C 1S 0.00000 0.06706 0.02010 0.01160 0.00523 44 2S 0.00000 0.40091 -0.56692 0.85068 -0.07821 45 3S 0.00000 -2.26768 -2.41016 0.55142 -0.05110 46 4PX 0.04019 0.00000 0.00000 0.00000 0.00000 47 4PY 0.00000 0.72157 -0.00580 -0.17900 -0.00463 48 4PZ 0.00000 0.00375 0.43884 0.20707 0.21641 49 5PX -0.00993 0.00000 0.00000 0.00000 0.00000 50 5PY 0.00000 -0.72741 -0.53307 -0.38814 0.24235 51 5PZ 0.00000 -0.98902 0.59239 -0.69604 0.22025 52 6D 0 0.00000 -0.43835 -0.44486 -0.59027 -0.32383 53 6D+1 -0.44316 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.00000 0.48918 0.05309 -0.37448 0.26879 55 6D+2 0.00000 0.25374 0.11765 -0.68947 -0.18261 56 6D-2 -0.22388 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.00000 0.03061 -0.06459 -0.03389 0.03946 58 2S 0.00000 0.18591 -0.58926 -0.72395 0.60285 59 3S 0.00000 -1.21773 2.73670 1.29915 -1.49765 60 4PX -0.02410 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 -0.01225 -0.03306 0.02003 -0.05132 62 4PZ 0.00000 -0.23707 0.17673 -0.24863 0.10080 63 5PX -0.05876 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00000 0.92943 -0.44425 -0.09187 1.07516 65 5PZ 0.00000 0.52008 1.04954 0.61738 0.52310 66 6D 0 0.00000 -0.01964 0.68883 0.19709 0.45240 67 6D+1 0.68291 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 -0.14088 -0.13528 -0.13006 -0.36476 69 6D+2 0.00000 0.40365 -0.19817 -0.19362 0.61932 70 6D-2 0.47786 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 -0.03061 -0.06459 0.03389 0.03946 72 2S 0.00000 -0.18591 -0.58926 0.72395 0.60285 73 3S 0.00000 1.21773 2.73670 -1.29915 -1.49765 74 4PX 0.02410 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 -0.01225 0.03306 0.02003 0.05132 76 4PZ 0.00000 0.23707 0.17673 0.24863 0.10080 77 5PX 0.05876 0.00000 0.00000 0.00000 0.00000 78 5PY 0.00000 0.92943 0.44425 -0.09187 -1.07516 79 5PZ 0.00000 -0.52008 1.04954 -0.61738 0.52310 80 6D 0 0.00000 0.01964 0.68883 -0.19709 0.45240 81 6D+1 -0.68291 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 -0.14088 0.13528 -0.13006 0.36476 83 6D+2 0.00000 -0.40365 -0.19817 0.19362 0.61932 84 6D-2 0.47786 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 0.00000 1.10827 0.00000 -0.81130 86 2S 0.00000 0.00000 0.43890 0.00000 -0.18058 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 -0.11084 0.00000 0.10722 0.00000 89 3PZ 0.00000 0.00000 1.00842 0.00000 -0.59162 90 8 H 1S 0.00000 0.00000 -0.03520 0.00000 -0.26189 91 2S 0.00000 0.00000 0.10888 0.00000 -0.15723 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.59505 0.00000 0.56545 0.00000 94 3PZ 0.00000 0.00000 0.11119 0.00000 0.21552 95 9 H 1S 0.00000 -0.73233 0.19321 0.88302 -0.00806 96 2S 0.00000 -0.21562 0.00719 0.21876 -0.01627 97 3PX 0.01252 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.66270 -0.20620 -0.53277 -0.03533 99 3PZ 0.00000 0.02933 -0.00648 -0.58679 0.20277 100 10 H 1S 0.00000 0.73233 0.19321 -0.88302 -0.00806 101 2S 0.00000 0.21562 0.00719 -0.21876 -0.01627 102 3PX -0.01252 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.66270 0.20620 -0.53277 0.03533 104 3PZ 0.00000 -0.02933 -0.00648 0.58679 0.20277 101 102 103 104 (B2)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 3.21299 3.27569 3.30007 3.77174 1 1 C 1S 0.00000 0.01357 0.00000 -0.03859 2 2S 0.00000 -0.16479 0.00000 -0.07094 3 3S 0.00000 -0.23929 0.00000 0.15259 4 4PX 0.00000 0.00000 0.00000 0.00000 5 4PY 0.84431 0.00000 0.08733 0.00000 6 4PZ 0.00000 -0.55892 0.00000 0.11413 7 5PX 0.00000 0.00000 0.00000 0.00000 8 5PY 0.94801 0.00000 -0.01101 0.00000 9 5PZ 0.00000 -0.32418 0.00000 0.21761 10 6D 0 0.00000 0.99874 0.00000 -0.63609 11 6D+1 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.34728 0.00000 0.98439 0.00000 13 6D+2 0.00000 0.64328 0.00000 -0.58965 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 -0.01562 0.00000 -0.04774 16 2S 0.00000 0.46265 0.00000 -0.20161 17 3S 0.00000 1.47793 0.00000 1.86478 18 4PX 0.00000 0.00000 0.00000 0.00000 19 4PY -0.55801 0.00000 0.21272 0.00000 20 4PZ 0.00000 0.19204 0.00000 0.49420 21 5PX 0.00000 0.00000 0.00000 0.00000 22 5PY 0.21903 0.00000 -0.44309 0.00000 23 5PZ 0.00000 -0.21390 0.00000 -0.18836 24 6D 0 0.00000 0.99718 0.00000 1.57725 25 6D+1 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.50124 0.00000 0.21646 0.00000 27 6D+2 0.00000 0.16390 0.00000 0.54044 28 6D-2 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.00746 0.03681 0.01705 0.00983 30 2S -0.06289 -0.14096 -0.18164 0.06822 31 3S -0.51437 -1.40929 -0.43920 -0.93310 32 4PX 0.00000 0.00000 0.00000 0.00000 33 4PY -0.26804 -0.33271 0.05396 -0.29763 34 4PZ 0.24279 0.06095 0.56938 -0.08503 35 5PX 0.00000 0.00000 0.00000 0.00000 36 5PY -0.15551 0.09371 0.04406 0.26703 37 5PZ -0.07329 0.10008 0.83916 -0.23055 38 6D 0 -0.36761 0.35201 -0.43138 0.70559 39 6D+1 0.00000 0.00000 0.00000 0.00000 40 6D-1 -0.72842 -0.13508 0.41006 -1.07391 41 6D+2 -0.16207 0.64613 -0.13555 0.50753 42 6D-2 0.00000 0.00000 0.00000 0.00000 43 4 C 1S -0.00746 0.03681 -0.01705 0.00983 44 2S 0.06289 -0.14096 0.18164 0.06822 45 3S 0.51437 -1.40929 0.43920 -0.93310 46 4PX 0.00000 0.00000 0.00000 0.00000 47 4PY -0.26804 0.33271 0.05396 0.29763 48 4PZ -0.24279 0.06095 -0.56938 -0.08503 49 5PX 0.00000 0.00000 0.00000 0.00000 50 5PY -0.15551 -0.09371 0.04406 -0.26703 51 5PZ 0.07329 0.10008 -0.83916 -0.23055 52 6D 0 0.36761 0.35201 0.43138 0.70559 53 6D+1 0.00000 0.00000 0.00000 0.00000 54 6D-1 -0.72842 0.13508 0.41006 1.07391 55 6D+2 0.16207 0.64613 0.13555 0.50753 56 6D-2 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.02049 -0.02872 -0.03444 -0.00012 58 2S 0.25386 -0.12838 -0.48738 -0.41428 59 3S -0.87836 1.09265 1.38934 -0.20812 60 4PX 0.00000 0.00000 0.00000 0.00000 61 4PY 0.04457 -0.20651 0.26925 0.06273 62 4PZ 0.12051 -0.26667 0.21915 -0.07830 63 5PX 0.00000 0.00000 0.00000 0.00000 64 5PY 0.39711 -0.14502 0.22090 -0.25765 65 5PZ 0.69499 0.05775 0.63243 0.07657 66 6D 0 0.35466 0.28385 0.82949 -0.35827 67 6D+1 0.00000 0.00000 0.00000 0.00000 68 6D-1 -0.74845 0.56164 0.28803 -0.73715 69 6D+2 0.33505 -0.09437 0.22500 -0.10884 70 6D-2 0.00000 0.00000 0.00000 0.00000 71 6 N 1S -0.02049 -0.02872 0.03444 -0.00012 72 2S -0.25386 -0.12838 0.48738 -0.41428 73 3S 0.87836 1.09265 -1.38934 -0.20812 74 4PX 0.00000 0.00000 0.00000 0.00000 75 4PY 0.04457 0.20651 0.26925 -0.06273 76 4PZ -0.12051 -0.26667 -0.21915 -0.07830 77 5PX 0.00000 0.00000 0.00000 0.00000 78 5PY 0.39711 0.14502 0.22090 0.25765 79 5PZ -0.69499 0.05775 -0.63243 0.07657 80 6D 0 -0.35466 0.28385 -0.82949 -0.35827 81 6D+1 0.00000 0.00000 0.00000 0.00000 82 6D-1 -0.74845 -0.56164 0.28803 0.73715 83 6D+2 -0.33505 -0.09437 -0.22500 -0.10884 84 6D-2 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 -0.79626 0.00000 0.39764 86 2S 0.00000 -0.14176 0.00000 0.07697 87 3PX 0.00000 0.00000 0.00000 0.00000 88 3PY -0.01006 0.00000 0.55108 0.00000 89 3PZ 0.00000 -0.53262 0.00000 0.20773 90 8 H 1S 0.00000 -0.93456 0.00000 -1.27918 91 2S 0.00000 -0.12230 0.00000 -0.09109 92 3PX 0.00000 0.00000 0.00000 0.00000 93 3PY -0.17499 0.00000 -0.13900 0.00000 94 3PZ 0.00000 0.64985 0.00000 0.75960 95 9 H 1S 0.33333 0.68170 -0.38036 0.89853 96 2S 0.09982 0.17822 -0.12506 0.04900 97 3PX 0.00000 0.00000 0.00000 0.00000 98 3PY -0.32542 -0.31555 0.23944 -0.47246 99 3PZ 0.23559 -0.46650 0.03682 -0.25600 100 10 H 1S -0.33333 0.68170 0.38036 0.89853 101 2S -0.09982 0.17822 0.12506 0.04900 102 3PX 0.00000 0.00000 0.00000 0.00000 103 3PY -0.32542 0.31555 0.23944 0.47246 104 3PZ -0.23559 -0.46650 -0.03682 -0.25600 Beta Molecular Orbital Coefficients: 1 2 3 4 5 (B2)--O (A1)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -15.57598 -15.57596 -11.31693 -11.30233 -11.30232 1 1 C 1S 0.00000 0.00016 0.99727 0.00040 0.00000 2 2S 0.00000 0.00033 0.01775 0.00004 0.00000 3 3S 0.00000 0.00342 -0.00268 0.00193 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY -0.00003 0.00000 0.00000 0.00000 0.00002 6 4PZ 0.00000 0.00000 0.00055 0.00008 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00147 0.00000 0.00000 0.00000 -0.00102 9 5PZ 0.00000 0.00198 0.00077 0.00251 0.00000 10 6D 0 0.00000 0.00043 0.00021 0.00010 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 -0.00059 0.00000 0.00000 0.00000 0.00019 13 6D+2 0.00000 0.00058 -0.00092 -0.00019 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 0.00003 -0.00009 0.01715 0.00000 16 2S 0.00000 0.00012 0.00049 0.00009 0.00000 17 3S 0.00000 -0.00341 -0.00665 0.00031 0.00000 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY -0.00017 0.00000 0.00000 0.00000 -0.00018 20 4PZ 0.00000 0.00011 0.00000 -0.00001 0.00000 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00116 0.00000 0.00000 0.00000 0.00354 23 5PZ 0.00000 0.00274 0.00380 0.00109 0.00000 24 6D 0 0.00000 -0.00018 -0.00002 -0.00033 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00021 0.00000 0.00000 0.00000 0.00006 27 6D+2 0.00000 -0.00015 0.00019 0.00048 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.00007 0.00006 -0.00034 0.70505 0.70519 30 2S 0.00011 0.00004 -0.00008 0.01266 0.01272 31 3S 0.00097 0.00402 0.00445 -0.00233 -0.00538 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY -0.00001 0.00003 -0.00004 -0.00003 0.00008 34 4PZ 0.00006 0.00001 -0.00012 -0.00035 -0.00035 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY -0.00057 -0.00160 -0.00320 -0.00022 0.00138 37 5PZ -0.00172 -0.00137 -0.00083 -0.00100 -0.00240 38 6D 0 -0.00043 -0.00048 0.00021 0.00032 0.00035 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00003 0.00015 0.00005 0.00000 0.00000 41 6D+2 -0.00009 -0.00018 -0.00012 -0.00059 -0.00038 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S -0.00007 0.00006 -0.00034 0.70505 -0.70519 44 2S -0.00011 0.00004 -0.00008 0.01266 -0.01272 45 3S -0.00097 0.00402 0.00445 -0.00233 0.00538 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY -0.00001 -0.00003 0.00004 0.00003 0.00008 48 4PZ -0.00006 0.00001 -0.00012 -0.00035 0.00035 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY -0.00057 0.00160 0.00320 0.00022 0.00138 51 5PZ 0.00172 -0.00137 -0.00083 -0.00100 0.00240 52 6D 0 0.00043 -0.00048 0.00021 0.00032 -0.00035 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.00003 -0.00015 -0.00005 0.00000 0.00000 55 6D+2 0.00009 -0.00018 -0.00012 -0.00059 0.00038 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.70520 0.70522 -0.00022 -0.00014 -0.00018 58 2S 0.01215 0.01229 0.00067 0.00060 0.00029 59 3S -0.00604 -0.00723 -0.00329 -0.00304 -0.00103 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY -0.00137 -0.00126 -0.00013 0.00003 0.00006 62 4PZ 0.00082 0.00084 -0.00005 0.00010 0.00013 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00131 0.00196 0.00186 0.00082 -0.00045 65 5PZ -0.00074 -0.00158 -0.00045 -0.00119 -0.00150 66 6D 0 0.00004 0.00025 -0.00020 -0.00020 -0.00022 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00003 0.00019 -0.00012 -0.00005 -0.00002 69 6D+2 -0.00019 -0.00014 0.00031 0.00019 0.00015 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S -0.70520 0.70522 -0.00022 -0.00014 0.00018 72 2S -0.01215 0.01229 0.00067 0.00060 -0.00029 73 3S 0.00604 -0.00723 -0.00329 -0.00304 0.00103 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY -0.00137 0.00126 0.00013 -0.00003 0.00006 76 4PZ -0.00082 0.00084 -0.00005 0.00010 -0.00013 77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 5PY 0.00131 -0.00196 -0.00186 -0.00082 -0.00045 79 5PZ 0.00074 -0.00158 -0.00045 -0.00119 0.00150 80 6D 0 -0.00004 0.00025 -0.00020 -0.00020 0.00022 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00003 -0.00019 0.00012 0.00005 -0.00002 83 6D+2 0.00019 -0.00014 0.00031 0.00019 -0.00015 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 -0.00024 -0.00036 0.00024 0.00000 86 2S 0.00000 0.00040 0.00119 0.00079 0.00000 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY -0.00027 0.00000 0.00000 0.00000 0.00006 89 3PZ 0.00000 -0.00018 -0.00040 -0.00008 0.00000 90 8 H 1S 0.00000 -0.00011 -0.00010 0.00004 0.00000 91 2S 0.00000 -0.00078 -0.00105 -0.00021 0.00000 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY -0.00012 0.00000 0.00000 0.00000 -0.00006 94 3PZ 0.00000 -0.00008 -0.00006 -0.00027 0.00000 95 9 H 1S 0.00002 -0.00018 0.00016 -0.00036 -0.00018 96 2S 0.00039 0.00040 0.00086 0.00094 0.00076 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.00002 0.00008 0.00012 0.00031 0.00022 99 3PZ 0.00018 0.00017 -0.00001 0.00027 0.00029 100 10 H 1S -0.00002 -0.00018 0.00016 -0.00036 0.00018 101 2S -0.00039 0.00040 0.00086 0.00094 -0.00076 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY -0.00002 -0.00008 -0.00012 -0.00031 0.00022 104 3PZ -0.00018 0.00017 -0.00001 0.00027 -0.00029 6 7 8 9 10 (A1)--O (A1)--O (B2)--O (A1)--O (B2)--O Eigenvalues -- -11.25268 -1.31298 -1.19585 -1.07562 -0.89453 1 1 C 1S 0.00016 -0.10389 0.00000 0.09052 0.00000 2 2S 0.00004 0.20829 0.00000 -0.18639 0.00000 3 3S 0.00064 0.06205 0.00000 -0.11590 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.17247 0.00000 -0.22546 6 4PZ 0.00000 0.08782 0.00000 -0.02021 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.01671 0.00000 -0.02208 9 5PZ 0.00042 0.00281 0.00000 -0.03914 0.00000 10 6D 0 0.00007 -0.00311 0.00000 0.00709 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.03301 0.00000 -0.02087 13 6D+2 -0.00007 -0.01761 0.00000 0.01475 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.99710 -0.04405 0.00000 -0.14614 0.00000 16 2S 0.01862 0.08419 0.00000 0.28407 0.00000 17 3S -0.01064 0.08712 0.00000 0.16231 0.00000 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.05625 0.00000 0.20577 20 4PZ -0.00003 -0.04597 0.00000 -0.06018 0.00000 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 -0.00255 0.00000 0.04873 23 5PZ 0.00251 -0.04363 0.00000 -0.02016 0.00000 24 6D 0 0.00050 0.00208 0.00000 -0.00400 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 -0.01469 0.00000 -0.01900 27 6D+2 -0.00039 -0.00593 0.00000 -0.01565 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S -0.01246 -0.06838 -0.08004 -0.08714 -0.10901 30 2S -0.00053 0.13819 0.15775 0.17724 0.22919 31 3S 0.00344 0.01584 0.08854 0.11311 0.16532 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY 0.00004 -0.03342 -0.00018 -0.07950 0.01592 34 4PZ -0.00007 -0.06929 -0.10079 0.07316 0.08136 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY -0.00182 0.01462 -0.01783 -0.03528 -0.01984 37 5PZ 0.00007 0.00593 -0.00668 0.01781 0.02661 38 6D 0 -0.00004 0.01447 0.02195 -0.00597 0.00101 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00003 0.00093 0.00166 -0.01409 -0.00859 41 6D+2 0.00036 -0.00100 0.00173 -0.01237 -0.00602 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S -0.01246 -0.06838 0.08004 -0.08714 0.10901 44 2S -0.00053 0.13819 -0.15775 0.17724 -0.22919 45 3S 0.00344 0.01584 -0.08854 0.11311 -0.16532 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY -0.00004 0.03342 -0.00018 0.07950 0.01592 48 4PZ -0.00007 -0.06929 0.10079 0.07316 -0.08136 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY 0.00182 -0.01462 -0.01783 0.03528 -0.01984 51 5PZ 0.00007 0.00593 0.00668 0.01781 -0.02661 52 6D 0 -0.00004 0.01447 -0.02195 -0.00597 -0.00101 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 -0.00003 -0.00093 0.00166 0.01409 -0.00859 55 6D+2 0.00036 -0.00100 -0.00173 -0.01237 0.00602 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.00002 -0.11346 -0.13103 0.03918 0.05512 58 2S 0.00012 0.22597 0.26760 -0.08325 -0.11913 59 3S -0.00096 0.22316 0.24502 -0.06639 -0.13523 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY -0.00001 -0.07938 -0.04142 0.05684 0.07703 62 4PZ 0.00000 0.03675 0.06009 0.08024 0.13084 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00040 -0.03719 -0.01193 0.02049 0.03412 65 5PZ -0.00017 0.02190 0.02169 0.03248 0.06547 66 6D 0 0.00004 0.00366 0.01109 0.00918 0.00911 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 -0.00004 0.00211 0.00213 -0.00816 -0.00872 69 6D+2 -0.00003 -0.00984 -0.00378 0.00710 0.00582 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00002 -0.11346 0.13103 0.03918 -0.05512 72 2S 0.00012 0.22597 -0.26760 -0.08325 0.11913 73 3S -0.00096 0.22316 -0.24502 -0.06639 0.13523 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00001 0.07938 -0.04142 -0.05684 0.07703 76 4PZ 0.00000 0.03675 -0.06009 0.08024 -0.13084 77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 5PY -0.00040 0.03719 -0.01193 -0.02049 0.03412 79 5PZ -0.00017 0.02190 -0.02169 0.03248 -0.06547 80 6D 0 0.00004 0.00366 -0.01109 0.00918 -0.00911 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00004 -0.00211 0.00213 0.00816 -0.00872 83 6D+2 -0.00003 -0.00984 0.00378 0.00710 -0.00582 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S -0.00002 0.04373 0.00000 -0.07702 0.00000 86 2S 0.00008 -0.00028 0.00000 -0.01822 0.00000 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00587 0.00000 -0.00408 89 3PZ -0.00004 0.00921 0.00000 -0.01095 0.00000 90 8 H 1S -0.00061 0.01684 0.00000 0.10763 0.00000 91 2S 0.00062 0.01087 0.00000 0.00843 0.00000 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00315 0.00000 0.00417 94 3PZ 0.00057 -0.00247 0.00000 -0.01715 0.00000 95 9 H 1S 0.00015 0.02738 0.04679 0.06400 0.15576 96 2S 0.00044 -0.00574 0.00583 0.00933 0.02594 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.00012 -0.00488 -0.00585 -0.00972 -0.01731 99 3PZ -0.00008 -0.00452 -0.00664 -0.00154 -0.00680 100 10 H 1S 0.00015 0.02738 -0.04679 0.06400 -0.15576 101 2S 0.00044 -0.00574 -0.00583 0.00933 -0.02594 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00012 0.00488 -0.00585 0.00972 -0.01731 104 3PZ -0.00008 -0.00452 0.00664 -0.00154 0.00680 11 12 13 14 15 (A1)--O (A1)--O (B2)--O (A1)--O (B2)--O Eigenvalues -- -0.88999 -0.73741 -0.69908 -0.65019 -0.59354 1 1 C 1S -0.11010 0.03082 0.00000 0.03515 0.00000 2 2S 0.23856 -0.06357 0.00000 -0.07931 0.00000 3 3S 0.16890 -0.07991 0.00000 -0.04842 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.27067 0.00000 0.04438 6 4PZ -0.05725 0.22383 0.00000 0.16573 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.04449 0.00000 0.03977 9 5PZ 0.01546 0.06507 0.00000 0.07833 0.00000 10 6D 0 -0.00366 0.00725 0.00000 -0.01755 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.01116 0.00000 -0.01478 13 6D+2 -0.01034 -0.00326 0.00000 -0.01317 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S -0.09974 -0.01553 0.00000 -0.04028 0.00000 16 2S 0.19568 0.03618 0.00000 0.07701 0.00000 17 3S 0.22423 0.04505 0.00000 0.08656 0.00000 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.26365 0.00000 -0.23161 20 4PZ 0.02949 -0.14711 0.00000 0.35924 0.00000 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.11226 0.00000 -0.06319 23 5PZ -0.03856 -0.06670 0.00000 0.13173 0.00000 24 6D 0 -0.00287 0.00772 0.00000 0.01969 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 -0.01214 0.00000 0.02825 27 6D+2 -0.00802 0.00281 0.00000 0.01392 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.03994 0.03155 -0.01367 0.04706 0.01795 30 2S -0.08380 -0.06187 0.02787 -0.10748 -0.04695 31 3S -0.09732 -0.08801 0.01950 -0.08670 -0.04490 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY -0.11580 -0.21775 -0.09855 0.05356 0.30608 34 4PZ 0.16235 -0.08438 0.26440 -0.05753 0.08993 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY 0.01393 -0.05660 -0.01374 0.01576 0.12458 37 5PZ 0.04404 -0.03067 0.05886 -0.01465 0.02780 38 6D 0 -0.01834 0.00119 -0.01339 0.02188 -0.01540 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 -0.00467 0.00293 -0.00171 -0.00956 0.01082 41 6D+2 -0.00570 -0.00346 -0.00527 0.01129 -0.00474 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S 0.03994 0.03155 0.01367 0.04706 -0.01795 44 2S -0.08380 -0.06187 -0.02787 -0.10748 0.04695 45 3S -0.09732 -0.08801 -0.01950 -0.08670 0.04490 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY 0.11580 0.21775 -0.09855 -0.05356 0.30608 48 4PZ 0.16235 -0.08438 -0.26440 -0.05753 -0.08993 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY -0.01393 0.05660 -0.01374 -0.01576 0.12458 51 5PZ 0.04404 -0.03067 -0.05886 -0.01465 -0.02780 52 6D 0 -0.01834 0.00119 0.01339 0.02188 0.01540 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.00467 -0.00293 -0.00171 0.00956 0.01082 55 6D+2 -0.00570 -0.00346 0.00527 0.01129 0.00474 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.03951 0.00624 0.00713 -0.04713 -0.01095 58 2S -0.08634 -0.01473 -0.01626 0.10464 0.02977 59 3S -0.08778 -0.02957 -0.01349 0.12898 0.04080 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY -0.11055 -0.12071 -0.14345 0.03020 0.10470 62 4PZ -0.17066 0.06078 -0.23452 -0.02180 -0.14933 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY -0.04882 -0.06617 -0.07165 0.03435 0.07243 65 5PZ -0.06414 0.03215 -0.11486 -0.01794 -0.07717 66 6D 0 -0.01432 -0.00486 -0.01411 -0.00659 -0.00434 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00562 -0.01320 0.00903 -0.00131 0.01842 69 6D+2 -0.00760 -0.00625 -0.00838 0.00032 0.00211 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.03951 0.00624 -0.00713 -0.04713 0.01095 72 2S -0.08634 -0.01473 0.01626 0.10464 -0.02977 73 3S -0.08778 -0.02957 0.01349 0.12898 -0.04080 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY 0.11055 0.12071 -0.14345 -0.03020 0.10470 76 4PZ -0.17066 0.06078 0.23452 -0.02180 0.14933 77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 5PY 0.04882 0.06617 -0.07165 -0.03435 0.07243 79 5PZ -0.06414 0.03215 0.11486 -0.01794 0.07717 80 6D 0 -0.01432 -0.00486 0.01411 -0.00659 0.00434 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 -0.00562 0.01320 0.00903 0.00131 0.01842 83 6D+2 -0.00760 -0.00625 0.00838 0.00032 -0.00211 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.15993 -0.19648 0.00000 -0.18420 0.00000 86 2S 0.03034 -0.04152 0.00000 -0.04208 0.00000 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00326 0.00000 -0.00203 89 3PZ 0.01803 -0.01947 0.00000 -0.01357 0.00000 90 8 H 1S 0.13244 -0.08316 0.00000 0.35517 0.00000 91 2S 0.03085 -0.01142 0.00000 0.11387 0.00000 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00390 0.00000 -0.00846 94 3PZ -0.01647 0.00675 0.00000 -0.02643 0.00000 95 9 H 1S -0.06430 -0.20778 0.04623 -0.05901 0.24136 96 2S -0.02227 -0.04848 0.00730 -0.01980 0.08654 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00453 0.01743 -0.00630 0.00530 -0.01425 99 3PZ 0.00628 0.00838 0.00213 -0.00144 -0.00645 100 10 H 1S -0.06430 -0.20778 -0.04623 -0.05901 -0.24136 101 2S -0.02227 -0.04848 -0.00730 -0.01980 -0.08654 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY -0.00453 -0.01743 -0.00630 -0.00530 -0.01425 104 3PZ 0.00628 0.00838 -0.00213 -0.00144 0.00645 16 17 18 19 20 (A1)--O (B1)--O (A1)--O (A2)--O (B2)--O Eigenvalues -- -0.58409 -0.57365 -0.47057 -0.41854 -0.41258 1 1 C 1S -0.03001 0.00000 -0.03932 0.00000 0.00000 2 2S 0.08371 0.00000 0.09763 0.00000 0.00000 3 3S 0.06226 0.00000 0.05327 0.00000 0.00000 4 4PX 0.00000 0.24028 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 -0.20535 6 4PZ 0.33326 0.00000 -0.08644 0.00000 0.00000 7 5PX 0.00000 0.13507 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.02564 9 5PZ 0.12530 0.00000 -0.07766 0.00000 0.00000 10 6D 0 -0.01124 0.00000 0.04598 0.00000 0.00000 11 6D+1 0.00000 0.02395 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.03538 13 6D+2 -0.01326 0.00000 0.02778 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.04139 0.00000 15 2 C 1S 0.03610 0.00000 0.02529 0.00000 0.00000 16 2S -0.07447 0.00000 -0.05984 0.00000 0.00000 17 3S -0.10706 0.00000 -0.06635 0.00000 0.00000 18 4PX 0.00000 0.16985 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.18960 20 4PZ 0.01862 0.00000 0.19004 0.00000 0.00000 21 5PX 0.00000 0.09578 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.18319 23 5PZ 0.00641 0.00000 0.04478 0.00000 0.00000 24 6D 0 -0.01858 0.00000 0.01733 0.00000 0.00000 25 6D+1 0.00000 -0.01438 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01023 27 6D+2 -0.01164 0.00000 0.00881 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.02356 0.00000 29 3 C 1S -0.01413 0.00000 -0.01389 0.00000 0.01191 30 2S 0.02423 0.00000 0.03770 0.00000 -0.03017 31 3S 0.02104 0.00000 -0.01762 0.00000 -0.04791 32 4PX 0.00000 0.19517 0.00000 0.24286 0.00000 33 4PY 0.13509 0.00000 0.06087 0.00000 -0.11393 34 4PZ 0.14849 0.00000 -0.17865 0.00000 0.08111 35 5PX 0.00000 0.10958 0.00000 0.18007 0.00000 36 5PY 0.04584 0.00000 0.02469 0.00000 -0.04166 37 5PZ 0.08141 0.00000 -0.01886 0.00000 -0.06653 38 6D 0 -0.01335 0.00000 0.01514 0.00000 0.00301 39 6D+1 0.00000 -0.01500 0.00000 -0.02598 0.00000 40 6D-1 0.02774 0.00000 0.01629 0.00000 -0.03449 41 6D+2 -0.00603 0.00000 0.00673 0.00000 0.00337 42 6D-2 0.00000 -0.01381 0.00000 -0.00317 0.00000 43 4 C 1S -0.01413 0.00000 -0.01389 0.00000 -0.01191 44 2S 0.02423 0.00000 0.03770 0.00000 0.03017 45 3S 0.02104 0.00000 -0.01762 0.00000 0.04791 46 4PX 0.00000 0.19517 0.00000 -0.24286 0.00000 47 4PY -0.13509 0.00000 -0.06087 0.00000 -0.11393 48 4PZ 0.14849 0.00000 -0.17865 0.00000 -0.08111 49 5PX 0.00000 0.10958 0.00000 -0.18007 0.00000 50 5PY -0.04584 0.00000 -0.02469 0.00000 -0.04166 51 5PZ 0.08141 0.00000 -0.01886 0.00000 0.06653 52 6D 0 -0.01335 0.00000 0.01514 0.00000 -0.00301 53 6D+1 0.00000 -0.01500 0.00000 0.02598 0.00000 54 6D-1 -0.02774 0.00000 -0.01629 0.00000 -0.03449 55 6D+2 -0.00603 0.00000 0.00673 0.00000 -0.00337 56 6D-2 0.00000 0.01381 0.00000 -0.00317 0.00000 57 5 N 1S 0.02874 0.00000 0.05582 0.00000 -0.03813 58 2S -0.06611 0.00000 -0.12831 0.00000 0.09455 59 3S -0.08758 0.00000 -0.18266 0.00000 0.10256 60 4PX 0.00000 0.25293 0.00000 0.31981 0.00000 61 4PY -0.21375 0.00000 -0.17607 0.00000 0.35623 62 4PZ -0.07083 0.00000 0.27317 0.00000 -0.13340 63 5PX 0.00000 0.16535 0.00000 0.25384 0.00000 64 5PY -0.12076 0.00000 -0.16112 0.00000 0.28487 65 5PZ -0.00657 0.00000 0.20415 0.00000 -0.11923 66 6D 0 -0.01595 0.00000 0.01166 0.00000 -0.00076 67 6D+1 0.00000 0.00983 0.00000 0.01848 0.00000 68 6D-1 0.00242 0.00000 -0.00673 0.00000 0.00231 69 6D+2 -0.01454 0.00000 -0.00659 0.00000 0.01441 70 6D-2 0.00000 -0.01905 0.00000 -0.01302 0.00000 71 6 N 1S 0.02874 0.00000 0.05582 0.00000 0.03813 72 2S -0.06611 0.00000 -0.12831 0.00000 -0.09455 73 3S -0.08758 0.00000 -0.18266 0.00000 -0.10256 74 4PX 0.00000 0.25293 0.00000 -0.31981 0.00000 75 4PY 0.21375 0.00000 0.17607 0.00000 0.35623 76 4PZ -0.07083 0.00000 0.27317 0.00000 0.13340 77 5PX 0.00000 0.16535 0.00000 -0.25384 0.00000 78 5PY 0.12076 0.00000 0.16112 0.00000 0.28487 79 5PZ -0.00657 0.00000 0.20415 0.00000 0.11923 80 6D 0 -0.01595 0.00000 0.01166 0.00000 0.00076 81 6D+1 0.00000 0.00983 0.00000 -0.01848 0.00000 82 6D-1 -0.00242 0.00000 0.00673 0.00000 0.00231 83 6D+2 -0.01454 0.00000 -0.00659 0.00000 -0.01441 84 6D-2 0.00000 0.01905 0.00000 -0.01302 0.00000 85 7 H 1S -0.22962 0.00000 0.19109 0.00000 0.00000 86 2S -0.08218 0.00000 0.06257 0.00000 0.00000 87 3PX 0.00000 0.00781 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00000 -0.00893 89 3PZ -0.01555 0.00000 0.00851 0.00000 0.00000 90 8 H 1S -0.04182 0.00000 0.16294 0.00000 0.00000 91 2S -0.01995 0.00000 0.10432 0.00000 0.00000 92 3PX 0.00000 0.00546 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00433 94 3PZ 0.00184 0.00000 -0.00662 0.00000 0.00000 95 9 H 1S 0.19244 0.00000 0.00551 0.00000 -0.11890 96 2S 0.06874 0.00000 -0.01145 0.00000 -0.05000 97 3PX 0.00000 0.00647 0.00000 0.00799 0.00000 98 3PY -0.01032 0.00000 0.00326 0.00000 0.00115 99 3PZ -0.00466 0.00000 -0.00604 0.00000 0.00714 100 10 H 1S 0.19244 0.00000 0.00551 0.00000 0.11890 101 2S 0.06874 0.00000 -0.01145 0.00000 0.05000 102 3PX 0.00000 0.00647 0.00000 -0.00799 0.00000 103 3PY 0.01032 0.00000 -0.00326 0.00000 0.00115 104 3PZ -0.00466 0.00000 -0.00604 0.00000 -0.00714 21 22 23 24 25 (B1)--O (A2)--V (B1)--V (A1)--V (B2)--V Eigenvalues -- -0.37562 0.10404 0.11839 0.18598 0.22188 1 1 C 1S 0.00000 0.00000 0.00000 0.02505 0.00000 2 2S 0.00000 0.00000 0.00000 -0.03591 0.00000 3 3S 0.00000 0.00000 0.00000 -0.25922 0.00000 4 4PX -0.27551 0.00000 0.36668 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 -0.04804 6 4PZ 0.00000 0.00000 0.00000 0.01306 0.00000 7 5PX -0.21506 0.00000 0.54094 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.06177 9 5PZ 0.00000 0.00000 0.00000 -0.00371 0.00000 10 6D 0 0.00000 0.00000 0.00000 0.00113 0.00000 11 6D+1 -0.01465 0.00000 -0.01077 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01223 13 6D+2 0.00000 0.00000 0.00000 0.00424 0.00000 14 6D-2 0.00000 -0.04401 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 0.00000 0.00000 0.04662 0.00000 16 2S 0.00000 0.00000 0.00000 -0.04286 0.00000 17 3S 0.00000 0.00000 0.00000 -0.97134 0.00000 18 4PX 0.36576 0.00000 0.29260 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.02560 20 4PZ 0.00000 0.00000 0.00000 -0.17709 0.00000 21 5PX 0.29971 0.00000 0.58074 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.36359 23 5PZ 0.00000 0.00000 0.00000 -0.71632 0.00000 24 6D 0 0.00000 0.00000 0.00000 -0.00276 0.00000 25 6D+1 -0.01797 0.00000 0.01014 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00389 27 6D+2 0.00000 0.00000 0.00000 0.00605 0.00000 28 6D-2 0.00000 0.04612 0.00000 0.00000 0.00000 29 3 C 1S 0.00000 0.00000 0.00000 0.03927 0.05442 30 2S 0.00000 0.00000 0.00000 -0.03958 -0.06581 31 3S 0.00000 0.00000 0.00000 -0.81614 -1.22129 32 4PX 0.18343 0.31495 -0.17631 0.00000 0.00000 33 4PY 0.00000 0.00000 0.00000 -0.11434 -0.14931 34 4PZ 0.00000 0.00000 0.00000 -0.06043 -0.06440 35 5PX 0.12233 0.48836 -0.34449 0.00000 0.00000 36 5PY 0.00000 0.00000 0.00000 -0.36316 -0.83309 37 5PZ 0.00000 0.00000 0.00000 -0.12646 -0.50625 38 6D 0 0.00000 0.00000 0.00000 -0.00889 0.01106 39 6D+1 0.02224 0.02256 0.03090 0.00000 0.00000 40 6D-1 0.00000 0.00000 0.00000 0.00315 -0.00958 41 6D+2 0.00000 0.00000 0.00000 0.00546 0.01216 42 6D-2 -0.02152 -0.00045 -0.02089 0.00000 0.00000 43 4 C 1S 0.00000 0.00000 0.00000 0.03927 -0.05442 44 2S 0.00000 0.00000 0.00000 -0.03958 0.06581 45 3S 0.00000 0.00000 0.00000 -0.81614 1.22129 46 4PX 0.18343 -0.31495 -0.17631 0.00000 0.00000 47 4PY 0.00000 0.00000 0.00000 0.11434 -0.14931 48 4PZ 0.00000 0.00000 0.00000 -0.06043 0.06440 49 5PX 0.12233 -0.48836 -0.34449 0.00000 0.00000 50 5PY 0.00000 0.00000 0.00000 0.36316 -0.83309 51 5PZ 0.00000 0.00000 0.00000 -0.12646 0.50625 52 6D 0 0.00000 0.00000 0.00000 -0.00889 -0.01106 53 6D+1 0.02224 -0.02256 0.03090 0.00000 0.00000 54 6D-1 0.00000 0.00000 0.00000 -0.00315 -0.00958 55 6D+2 0.00000 0.00000 0.00000 0.00546 -0.01216 56 6D-2 0.02152 -0.00045 0.02089 0.00000 0.00000 57 5 N 1S 0.00000 0.00000 0.00000 0.00227 -0.00786 58 2S 0.00000 0.00000 0.00000 -0.01305 0.02894 59 3S 0.00000 0.00000 0.00000 0.05311 -0.06479 60 4PX -0.15322 -0.25801 -0.15498 0.00000 0.00000 61 4PY 0.00000 0.00000 0.00000 0.01319 -0.01287 62 4PZ 0.00000 0.00000 0.00000 -0.02492 0.03145 63 5PX -0.12388 -0.38495 -0.21096 0.00000 0.00000 64 5PY 0.00000 0.00000 0.00000 0.06743 0.08357 65 5PZ 0.00000 0.00000 0.00000 -0.01591 0.01368 66 6D 0 0.00000 0.00000 0.00000 -0.00174 -0.00446 67 6D+1 0.01037 0.01150 -0.02430 0.00000 0.00000 68 6D-1 0.00000 0.00000 0.00000 -0.00653 -0.00680 69 6D+2 0.00000 0.00000 0.00000 0.00097 0.00066 70 6D-2 0.01669 0.01172 -0.01357 0.00000 0.00000 71 6 N 1S 0.00000 0.00000 0.00000 0.00227 0.00786 72 2S 0.00000 0.00000 0.00000 -0.01305 -0.02894 73 3S 0.00000 0.00000 0.00000 0.05311 0.06479 74 4PX -0.15322 0.25801 -0.15498 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 -0.01319 -0.01287 76 4PZ 0.00000 0.00000 0.00000 -0.02492 -0.03145 77 5PX -0.12388 0.38495 -0.21096 0.00000 0.00000 78 5PY 0.00000 0.00000 0.00000 -0.06743 0.08357 79 5PZ 0.00000 0.00000 0.00000 -0.01591 -0.01368 80 6D 0 0.00000 0.00000 0.00000 -0.00174 0.00446 81 6D+1 0.01037 -0.01150 -0.02430 0.00000 0.00000 82 6D-1 0.00000 0.00000 0.00000 0.00653 -0.00680 83 6D+2 0.00000 0.00000 0.00000 0.00097 -0.00066 84 6D-2 -0.01669 0.01172 0.01357 0.00000 0.00000 85 7 H 1S 0.00000 0.00000 0.00000 0.00388 0.00000 86 2S 0.00000 0.00000 0.00000 0.22881 0.00000 87 3PX -0.00864 0.00000 0.01990 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00000 -0.00365 89 3PZ 0.00000 0.00000 0.00000 0.00154 0.00000 90 8 H 1S 0.00000 0.00000 0.00000 0.02410 0.00000 91 2S 0.00000 0.00000 0.00000 1.46726 0.00000 92 3PX 0.01351 0.00000 0.01524 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00242 94 3PZ 0.00000 0.00000 0.00000 -0.01836 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.02289 0.00526 96 2S 0.00000 0.00000 0.00000 1.01443 1.75412 97 3PX 0.00668 0.01738 -0.00805 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 -0.01109 -0.02332 99 3PZ 0.00000 0.00000 0.00000 -0.00643 -0.00732 100 10 H 1S 0.00000 0.00000 0.00000 0.02289 -0.00526 101 2S 0.00000 0.00000 0.00000 1.01443 -1.75412 102 3PX 0.00668 -0.01738 -0.00805 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.01109 -0.02332 104 3PZ 0.00000 0.00000 0.00000 -0.00643 0.00732 26 27 28 29 30 (A1)--V (A1)--V (B1)--V (A1)--V (B2)--V Eigenvalues -- 0.23113 0.24770 0.32782 0.38097 0.38122 1 1 C 1S 0.07257 0.01409 0.00000 -0.05862 0.00000 2 2S -0.09119 -0.05388 0.00000 0.00439 0.00000 3 3S -1.33859 -0.32592 0.00000 1.08587 0.00000 4 4PX 0.00000 0.00000 -0.21330 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 -0.08100 6 4PZ 0.23567 0.04195 0.00000 0.08135 0.00000 7 5PX 0.00000 0.00000 -0.60274 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 -1.13900 9 5PZ 1.27229 0.45104 0.00000 0.91755 0.00000 10 6D 0 -0.01780 -0.00890 0.00000 -0.00968 0.00000 11 6D+1 0.00000 0.00000 0.02032 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01364 13 6D+2 -0.00452 -0.00860 0.00000 0.01274 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S -0.01341 0.05911 0.00000 -0.03235 0.00000 16 2S 0.02275 -0.11953 0.00000 -0.04133 0.00000 17 3S 0.33607 -0.42076 0.00000 2.11574 0.00000 18 4PX 0.00000 0.00000 0.24725 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.04075 20 4PZ 0.06745 -0.10567 0.00000 -0.07278 0.00000 21 5PX 0.00000 0.00000 0.71314 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.94646 23 5PZ 0.51282 -1.65106 0.00000 -0.61835 0.00000 24 6D 0 0.00590 -0.01357 0.00000 0.02444 0.00000 25 6D+1 0.00000 0.00000 0.01921 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.03038 27 6D+2 0.00453 -0.02154 0.00000 0.01053 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.01669 -0.04227 0.00000 0.00251 0.06472 30 2S -0.01774 0.08911 0.00000 -0.04778 -0.07494 31 3S 0.04554 0.07670 0.00000 0.16080 -1.48714 32 4PX 0.00000 0.00000 -0.21126 0.00000 0.00000 33 4PY -0.00444 0.05842 0.00000 0.08633 0.13470 34 4PZ 0.02388 0.07301 0.00000 -0.06245 0.05995 35 5PX 0.00000 0.00000 -0.64695 0.00000 0.00000 36 5PY -0.01663 0.93340 0.00000 0.97004 0.65482 37 5PZ -0.03359 0.68523 0.00000 -1.19107 0.81831 38 6D 0 0.00627 -0.00850 0.00000 -0.00399 -0.00115 39 6D+1 0.00000 0.00000 -0.01249 0.00000 0.00000 40 6D-1 0.00464 0.01795 0.00000 0.00800 -0.00131 41 6D+2 0.00122 0.00740 0.00000 0.00622 0.00695 42 6D-2 0.00000 0.00000 -0.01298 0.00000 0.00000 43 4 C 1S 0.01669 -0.04227 0.00000 0.00251 -0.06472 44 2S -0.01774 0.08911 0.00000 -0.04778 0.07494 45 3S 0.04554 0.07670 0.00000 0.16080 1.48714 46 4PX 0.00000 0.00000 -0.21126 0.00000 0.00000 47 4PY 0.00444 -0.05842 0.00000 -0.08633 0.13470 48 4PZ 0.02388 0.07301 0.00000 -0.06245 -0.05995 49 5PX 0.00000 0.00000 -0.64695 0.00000 0.00000 50 5PY 0.01663 -0.93340 0.00000 -0.97004 0.65482 51 5PZ -0.03359 0.68523 0.00000 -1.19107 -0.81831 52 6D 0 0.00627 -0.00850 0.00000 -0.00399 0.00115 53 6D+1 0.00000 0.00000 -0.01249 0.00000 0.00000 54 6D-1 -0.00464 -0.01795 0.00000 -0.00800 -0.00131 55 6D+2 0.00122 0.00740 0.00000 0.00622 -0.00695 56 6D-2 0.00000 0.00000 0.01298 0.00000 0.00000 57 5 N 1S -0.00015 -0.01032 0.00000 0.08620 -0.08559 58 2S 0.02759 -0.01812 0.00000 -0.07203 0.05576 59 3S -0.20953 0.38383 0.00000 -1.72872 1.85302 60 4PX 0.00000 0.00000 0.28446 0.00000 0.00000 61 4PY -0.03000 -0.00257 0.00000 0.06389 -0.00114 62 4PZ 0.00723 -0.03463 0.00000 -0.05725 0.07370 63 5PX 0.00000 0.00000 0.55374 0.00000 0.00000 64 5PY 0.06623 -0.06678 0.00000 0.29855 -0.32480 65 5PZ -0.13490 0.07173 0.00000 -0.47266 0.34270 66 6D 0 -0.00831 0.00861 0.00000 -0.02837 0.00209 67 6D+1 0.00000 0.00000 0.00104 0.00000 0.00000 68 6D-1 -0.00927 -0.00083 0.00000 0.00417 0.00767 69 6D+2 0.00107 0.00145 0.00000 0.00906 -0.01511 70 6D-2 0.00000 0.00000 -0.00037 0.00000 0.00000 71 6 N 1S -0.00015 -0.01032 0.00000 0.08620 0.08559 72 2S 0.02759 -0.01812 0.00000 -0.07203 -0.05576 73 3S -0.20953 0.38383 0.00000 -1.72872 -1.85302 74 4PX 0.00000 0.00000 0.28446 0.00000 0.00000 75 4PY 0.03000 0.00257 0.00000 -0.06389 -0.00114 76 4PZ 0.00723 -0.03463 0.00000 -0.05725 -0.07370 77 5PX 0.00000 0.00000 0.55374 0.00000 0.00000 78 5PY -0.06623 0.06678 0.00000 -0.29855 -0.32480 79 5PZ -0.13490 0.07173 0.00000 -0.47266 -0.34270 80 6D 0 -0.00831 0.00861 0.00000 -0.02837 -0.00209 81 6D+1 0.00000 0.00000 0.00104 0.00000 0.00000 82 6D-1 0.00927 0.00083 0.00000 -0.00417 0.00767 83 6D+2 0.00107 0.00145 0.00000 0.00906 0.01511 84 6D-2 0.00000 0.00000 0.00037 0.00000 0.00000 85 7 H 1S 0.02418 -0.00738 0.00000 -0.09274 0.00000 86 2S 2.33337 0.69059 0.00000 0.28661 0.00000 87 3PX 0.00000 0.00000 -0.01963 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00000 -0.01548 89 3PZ 0.02866 0.01142 0.00000 0.00413 0.00000 90 8 H 1S -0.00911 0.01611 0.00000 0.11593 0.00000 91 2S -0.76957 2.08110 0.00000 0.38385 0.00000 92 3PX 0.00000 0.00000 0.02390 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 0.02662 94 3PZ 0.01011 -0.01750 0.00000 0.01627 0.00000 95 9 H 1S 0.01509 -0.02768 0.00000 0.01464 0.01815 96 2S 0.08004 -1.43202 0.00000 -0.48266 -0.49056 97 3PX 0.00000 0.00000 -0.01879 0.00000 0.00000 98 3PY 0.00161 0.00639 0.00000 0.01078 -0.00910 99 3PZ 0.00318 0.00781 0.00000 -0.00718 0.01244 100 10 H 1S 0.01509 -0.02768 0.00000 0.01464 -0.01815 101 2S 0.08004 -1.43202 0.00000 -0.48266 0.49056 102 3PX 0.00000 0.00000 -0.01879 0.00000 0.00000 103 3PY -0.00161 -0.00639 0.00000 -0.01078 -0.00910 104 3PZ 0.00318 0.00781 0.00000 -0.00718 -0.01244 31 32 33 34 35 (B2)--V (A1)--V (B2)--V (A1)--V (A1)--V Eigenvalues -- 0.46976 0.49427 0.50857 0.53769 0.64679 1 1 C 1S 0.00000 0.05875 0.00000 -0.07003 -0.03101 2 2S 0.00000 0.15020 0.00000 0.25047 -0.24804 3 3S 0.00000 -2.70363 0.00000 1.13045 1.65819 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.08226 0.00000 0.22476 0.00000 0.00000 6 4PZ 0.00000 -0.03515 0.00000 0.23630 -0.05011 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 2.86211 0.00000 -1.18862 0.00000 0.00000 9 5PZ 0.00000 -1.20519 0.00000 0.58941 0.76308 10 6D 0 0.00000 0.03588 0.00000 0.03812 0.07655 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.02343 0.00000 -0.01295 0.00000 0.00000 13 6D+2 0.00000 -0.00463 0.00000 0.04698 0.02719 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 -0.08655 0.00000 -0.10631 0.04396 16 2S 0.00000 0.11407 0.00000 0.13800 0.20525 17 3S 0.00000 3.91350 0.00000 3.34931 -1.64206 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY -0.02843 0.00000 0.19249 0.00000 0.00000 20 4PZ 0.00000 -0.12904 0.00000 -0.10769 -0.15820 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.88550 0.00000 3.86963 0.00000 0.00000 23 5PZ 0.00000 -2.29914 0.00000 -2.71153 0.65533 24 6D 0 0.00000 0.08819 0.00000 -0.05145 0.18745 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.02115 0.00000 -0.01197 0.00000 0.00000 27 6D+2 0.00000 -0.05259 0.00000 -0.06058 -0.02965 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.02373 0.02920 0.02595 0.07791 0.02991 30 2S 0.00213 0.15943 -0.06585 -0.00209 0.05755 31 3S -1.51821 -2.09044 -1.54338 -3.23800 0.01109 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY 0.14374 0.00511 0.11772 0.04310 -0.11961 34 4PZ -0.14459 -0.11367 -0.01447 0.12238 0.07029 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY 0.17974 1.79009 1.74045 1.75084 -0.58214 37 5PZ 0.73808 -0.41762 -2.69616 0.88601 0.75979 38 6D 0 -0.01901 -0.04710 0.04407 0.00225 -0.03557 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.01148 0.03839 -0.02381 -0.03242 0.10409 41 6D+2 0.02376 -0.04862 0.03059 0.00160 -0.15958 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S -0.02373 0.02920 -0.02595 0.07791 0.02991 44 2S -0.00213 0.15943 0.06585 -0.00209 0.05755 45 3S 1.51821 -2.09044 1.54338 -3.23800 0.01109 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY 0.14374 -0.00511 0.11772 -0.04310 0.11961 48 4PZ 0.14459 -0.11367 0.01447 0.12238 0.07029 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY 0.17974 -1.79009 1.74045 -1.75084 0.58214 51 5PZ -0.73808 -0.41762 2.69616 0.88601 0.75979 52 6D 0 0.01901 -0.04710 -0.04407 0.00225 -0.03557 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.01148 -0.03839 -0.02381 0.03242 -0.10409 55 6D+2 -0.02376 -0.04862 -0.03059 0.00160 -0.15958 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.03913 -0.04977 0.03801 -0.02068 -0.00704 58 2S -0.03102 -0.00417 -0.02879 -0.02200 -0.01333 59 3S -0.93991 1.40909 -0.94300 0.86096 0.05730 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.01330 -0.13385 -0.07534 0.13385 0.19408 62 4PZ 0.15501 -0.11294 0.00409 0.18124 0.04945 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY 0.57318 -1.07268 -0.50556 0.21175 0.49378 65 5PZ 1.10557 -0.07243 -0.82939 0.98002 0.41271 66 6D 0 0.04227 0.02880 -0.04028 -0.01018 0.00807 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 -0.01114 0.01490 0.03211 0.01563 -0.02239 69 6D+2 0.01782 -0.04228 -0.01736 -0.02902 0.00367 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S -0.03913 -0.04977 -0.03801 -0.02068 -0.00704 72 2S 0.03102 -0.00417 0.02879 -0.02200 -0.01333 73 3S 0.93991 1.40909 0.94300 0.86096 0.05730 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY 0.01330 0.13385 -0.07534 -0.13385 -0.19408 76 4PZ -0.15501 -0.11294 -0.00409 0.18124 0.04945 77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 5PY 0.57318 1.07268 -0.50556 -0.21175 -0.49378 79 5PZ -1.10557 -0.07243 0.82939 0.98002 0.41271 80 6D 0 -0.04227 0.02880 0.04028 -0.01018 0.00807 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 -0.01114 -0.01490 0.03211 -0.01563 0.02239 83 6D+2 -0.01782 -0.04228 0.01736 -0.02902 0.00367 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 0.09026 0.00000 0.08222 0.04328 86 2S 0.00000 -0.08407 0.00000 0.25597 -0.00813 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00523 0.00000 0.02303 0.00000 0.00000 89 3PZ 0.00000 -0.00321 0.00000 -0.01492 -0.03333 90 8 H 1S 0.00000 0.20249 0.00000 -0.25069 0.48652 91 2S 0.00000 0.83126 0.00000 1.32056 -0.64743 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.03471 0.00000 -0.01233 0.00000 0.00000 94 3PZ 0.00000 0.04185 0.00000 -0.04061 0.10687 95 9 H 1S -0.06443 0.17995 -0.16106 -0.04066 0.44839 96 2S -0.14680 -0.52276 -0.26826 -0.54555 -0.26457 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.00897 0.03233 -0.02404 -0.00871 0.08457 99 3PZ -0.01030 -0.00561 -0.00358 -0.01218 0.05974 100 10 H 1S 0.06443 0.17995 0.16106 -0.04066 0.44839 101 2S 0.14680 -0.52276 0.26826 -0.54555 -0.26457 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY -0.00897 -0.03233 -0.02404 0.00871 -0.08457 104 3PZ 0.01030 -0.00561 0.00358 -0.01218 0.05974 36 37 38 39 40 (B1)--V (B2)--V (B1)--V (A1)--V (A2)--V Eigenvalues -- 0.65244 0.69416 0.71501 0.71556 0.72541 1 1 C 1S 0.00000 0.00000 0.00000 -0.04361 0.00000 2 2S 0.00000 0.00000 0.00000 -0.10726 0.00000 3 3S 0.00000 0.00000 0.00000 0.67114 0.00000 4 4PX 0.49799 0.00000 -0.82997 0.00000 0.00000 5 4PY 0.00000 -0.14927 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 -0.19889 0.00000 7 5PX -0.51106 0.00000 1.04203 0.00000 0.00000 8 5PY 0.00000 -0.79676 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.47136 0.00000 10 6D 0 0.00000 0.00000 0.00000 -0.19593 0.00000 11 6D+1 -0.00880 0.00000 -0.06281 0.00000 0.00000 12 6D-1 0.00000 -0.01225 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00050 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00802 15 2 C 1S 0.00000 0.00000 0.00000 -0.07057 0.00000 16 2S 0.00000 0.00000 0.00000 0.02454 0.00000 17 3S 0.00000 0.00000 0.00000 -0.24404 0.00000 18 4PX 0.43519 0.00000 0.48350 0.00000 0.00000 19 4PY 0.00000 -0.67948 0.00000 0.00000 0.00000 20 4PZ 0.00000 0.00000 0.00000 -0.01005 0.00000 21 5PX -0.30846 0.00000 -0.58710 0.00000 0.00000 22 5PY 0.00000 0.85976 0.00000 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00000 -0.47352 0.00000 24 6D 0 0.00000 0.00000 0.00000 -0.00198 0.00000 25 6D+1 -0.08071 0.00000 -0.08069 0.00000 0.00000 26 6D-1 0.00000 -0.03780 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.20581 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 -0.13142 29 3 C 1S 0.00000 -0.07059 0.00000 0.02920 0.00000 30 2S 0.00000 -0.14078 0.00000 -0.07979 0.00000 31 3S 0.00000 0.60475 0.00000 -0.45939 0.00000 32 4PX 0.52003 0.00000 0.13366 0.00000 -0.69798 33 4PY 0.00000 0.15055 0.00000 0.21413 0.00000 34 4PZ 0.00000 -0.05793 0.00000 -0.43155 0.00000 35 5PX -0.46779 0.00000 -0.08120 0.00000 0.91492 36 5PY 0.00000 -0.56433 0.00000 -0.14689 0.00000 37 5PZ 0.00000 -0.48883 0.00000 1.01064 0.00000 38 6D 0 0.00000 -0.05884 0.00000 -0.08155 0.00000 39 6D+1 0.02462 0.00000 -0.00224 0.00000 0.03916 40 6D-1 0.00000 0.04245 0.00000 -0.05732 0.00000 41 6D+2 0.00000 0.14724 0.00000 -0.05158 0.00000 42 6D-2 -0.04747 0.00000 -0.08494 0.00000 0.05304 43 4 C 1S 0.00000 0.07059 0.00000 0.02920 0.00000 44 2S 0.00000 0.14078 0.00000 -0.07979 0.00000 45 3S 0.00000 -0.60475 0.00000 -0.45939 0.00000 46 4PX 0.52003 0.00000 0.13366 0.00000 0.69798 47 4PY 0.00000 0.15055 0.00000 -0.21413 0.00000 48 4PZ 0.00000 0.05793 0.00000 -0.43155 0.00000 49 5PX -0.46779 0.00000 -0.08120 0.00000 -0.91492 50 5PY 0.00000 -0.56433 0.00000 0.14689 0.00000 51 5PZ 0.00000 0.48883 0.00000 1.01064 0.00000 52 6D 0 0.00000 0.05884 0.00000 -0.08155 0.00000 53 6D+1 0.02462 0.00000 -0.00224 0.00000 -0.03916 54 6D-1 0.00000 0.04245 0.00000 0.05732 0.00000 55 6D+2 0.00000 -0.14724 0.00000 -0.05158 0.00000 56 6D-2 0.04747 0.00000 0.08494 0.00000 0.05304 57 5 N 1S 0.00000 0.00845 0.00000 0.00894 0.00000 58 2S 0.00000 -0.06904 0.00000 -0.04568 0.00000 59 3S 0.00000 0.01871 0.00000 0.31868 0.00000 60 4PX 0.02719 0.00000 -0.03502 0.00000 -0.04415 61 4PY 0.00000 -0.00834 0.00000 0.06798 0.00000 62 4PZ 0.00000 -0.17596 0.00000 -0.00402 0.00000 63 5PX 0.15197 0.00000 -0.10871 0.00000 -0.10178 64 5PY 0.00000 -0.14230 0.00000 0.14704 0.00000 65 5PZ 0.00000 -0.50322 0.00000 0.24503 0.00000 66 6D 0 0.00000 0.00685 0.00000 0.06108 0.00000 67 6D+1 0.01547 0.00000 0.01813 0.00000 -0.04237 68 6D-1 0.00000 0.00276 0.00000 0.00887 0.00000 69 6D+2 0.00000 0.01976 0.00000 0.02096 0.00000 70 6D-2 -0.02541 0.00000 0.04586 0.00000 0.01475 71 6 N 1S 0.00000 -0.00845 0.00000 0.00894 0.00000 72 2S 0.00000 0.06904 0.00000 -0.04568 0.00000 73 3S 0.00000 -0.01871 0.00000 0.31868 0.00000 74 4PX 0.02719 0.00000 -0.03502 0.00000 0.04415 75 4PY 0.00000 -0.00834 0.00000 -0.06798 0.00000 76 4PZ 0.00000 0.17596 0.00000 -0.00402 0.00000 77 5PX 0.15197 0.00000 -0.10871 0.00000 0.10178 78 5PY 0.00000 -0.14230 0.00000 -0.14704 0.00000 79 5PZ 0.00000 0.50322 0.00000 0.24503 0.00000 80 6D 0 0.00000 -0.00685 0.00000 0.06108 0.00000 81 6D+1 0.01547 0.00000 0.01813 0.00000 0.04237 82 6D-1 0.00000 0.00276 0.00000 -0.00887 0.00000 83 6D+2 0.00000 -0.01976 0.00000 0.02096 0.00000 84 6D-2 0.02541 0.00000 -0.04586 0.00000 0.01475 85 7 H 1S 0.00000 0.00000 0.00000 -0.52498 0.00000 86 2S 0.00000 0.00000 0.00000 0.61427 0.00000 87 3PX 0.03608 0.00000 -0.01700 0.00000 0.00000 88 3PY 0.00000 -0.02528 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.13179 0.00000 90 8 H 1S 0.00000 0.00000 0.00000 -0.21778 0.00000 91 2S 0.00000 0.00000 0.00000 0.20663 0.00000 92 3PX 0.00525 0.00000 -0.00104 0.00000 0.00000 93 3PY 0.00000 -0.02428 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 -0.05632 0.00000 95 9 H 1S 0.00000 -0.31747 0.00000 0.19926 0.00000 96 2S 0.00000 0.37794 0.00000 -0.25286 0.00000 97 3PX 0.02683 0.00000 -0.01804 0.00000 -0.00335 98 3PY 0.00000 -0.08771 0.00000 0.04065 0.00000 99 3PZ 0.00000 0.00143 0.00000 -0.00823 0.00000 100 10 H 1S 0.00000 0.31747 0.00000 0.19926 0.00000 101 2S 0.00000 -0.37794 0.00000 -0.25286 0.00000 102 3PX 0.02683 0.00000 -0.01804 0.00000 0.00335 103 3PY 0.00000 -0.08771 0.00000 -0.04065 0.00000 104 3PZ 0.00000 -0.00143 0.00000 -0.00823 0.00000 41 42 43 44 45 (A1)--V (B2)--V (B1)--V (B2)--V (A1)--V Eigenvalues -- 0.72795 0.74373 0.81420 0.81921 0.83159 1 1 C 1S -0.05993 0.00000 0.00000 0.00000 0.01400 2 2S 0.16241 0.00000 0.00000 0.00000 -0.52084 3 3S 0.12740 0.00000 0.00000 0.00000 0.79181 4 4PX 0.00000 0.00000 -0.28112 0.00000 0.00000 5 4PY 0.00000 -0.59360 0.00000 -0.12835 0.00000 6 4PZ -0.08129 0.00000 0.00000 0.00000 -0.53249 7 5PX 0.00000 0.00000 0.40943 0.00000 0.00000 8 5PY 0.00000 0.95734 0.00000 -0.51852 0.00000 9 5PZ 0.15492 0.00000 0.00000 0.00000 1.20633 10 6D 0 -0.22666 0.00000 0.00000 0.00000 -0.05846 11 6D+1 0.00000 0.00000 -0.03874 0.00000 0.00000 12 6D-1 0.00000 0.29118 0.00000 -0.05309 0.00000 13 6D+2 0.03430 0.00000 0.00000 0.00000 -0.06829 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.04855 0.00000 0.00000 0.00000 -0.02053 16 2S 0.33735 0.00000 0.00000 0.00000 0.10073 17 3S -0.31343 0.00000 0.00000 0.00000 2.10950 18 4PX 0.00000 0.00000 -0.74940 0.00000 0.00000 19 4PY 0.00000 -0.09245 0.00000 -0.15046 0.00000 20 4PZ -0.19960 0.00000 0.00000 0.00000 0.28444 21 5PX 0.00000 0.00000 1.48028 0.00000 0.00000 22 5PY 0.00000 1.33489 0.00000 2.24741 0.00000 23 5PZ 0.50979 0.00000 0.00000 0.00000 -1.75779 24 6D 0 0.07450 0.00000 0.00000 0.00000 -0.12648 25 6D+1 0.00000 0.00000 -0.01515 0.00000 0.00000 26 6D-1 0.00000 -0.02442 0.00000 -0.15321 0.00000 27 6D+2 -0.14024 0.00000 0.00000 0.00000 -0.10652 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S -0.02220 0.02585 0.00000 0.01441 0.04183 30 2S 0.50905 -0.30047 0.00000 0.03282 -0.13146 31 3S -0.42582 -0.16426 0.00000 -1.05558 -0.71070 32 4PX 0.00000 0.00000 0.48806 0.00000 0.00000 33 4PY -0.22852 -0.05632 0.00000 -0.37497 -0.25886 34 4PZ 0.03042 0.29193 0.00000 -0.43621 0.10060 35 5PX 0.00000 0.00000 -0.98418 0.00000 0.00000 36 5PY 0.17724 0.47330 0.00000 1.92127 1.57376 37 5PZ -0.02268 -1.05295 0.00000 -0.22835 -0.24211 38 6D 0 0.02181 0.09389 0.00000 -0.12689 0.13975 39 6D+1 0.00000 0.00000 -0.05971 0.00000 0.00000 40 6D-1 -0.07059 0.15545 0.00000 0.17907 0.12914 41 6D+2 0.01757 -0.00219 0.00000 -0.05854 0.03327 42 6D-2 0.00000 0.00000 0.07069 0.00000 0.00000 43 4 C 1S -0.02220 -0.02585 0.00000 -0.01441 0.04183 44 2S 0.50905 0.30047 0.00000 -0.03282 -0.13146 45 3S -0.42582 0.16426 0.00000 1.05558 -0.71070 46 4PX 0.00000 0.00000 0.48806 0.00000 0.00000 47 4PY 0.22852 -0.05632 0.00000 -0.37497 0.25886 48 4PZ 0.03042 -0.29193 0.00000 0.43621 0.10060 49 5PX 0.00000 0.00000 -0.98418 0.00000 0.00000 50 5PY -0.17724 0.47330 0.00000 1.92127 -1.57376 51 5PZ -0.02268 1.05295 0.00000 0.22835 -0.24211 52 6D 0 0.02181 -0.09389 0.00000 0.12689 0.13975 53 6D+1 0.00000 0.00000 -0.05971 0.00000 0.00000 54 6D-1 0.07059 0.15545 0.00000 0.17907 -0.12914 55 6D+2 0.01757 0.00219 0.00000 0.05854 0.03327 56 6D-2 0.00000 0.00000 -0.07069 0.00000 0.00000 57 5 N 1S 0.01740 -0.01871 0.00000 0.01221 -0.01665 58 2S -0.05878 0.11684 0.00000 -0.10472 0.14171 59 3S -0.07729 -1.10120 0.00000 0.42673 -0.66996 60 4PX 0.00000 0.00000 0.05306 0.00000 0.00000 61 4PY -0.01122 -0.25082 0.00000 0.02966 -0.23832 62 4PZ 0.08301 0.10313 0.00000 -0.16170 0.19639 63 5PX 0.00000 0.00000 0.03183 0.00000 0.00000 64 5PY -0.02983 0.15195 0.00000 -0.38204 0.09712 65 5PZ 0.11645 -0.12044 0.00000 -0.25252 -0.26918 66 6D 0 0.02505 -0.07369 0.00000 0.05829 -0.02725 67 6D+1 0.00000 0.00000 0.03166 0.00000 0.00000 68 6D-1 0.02015 -0.08350 0.00000 -0.03191 -0.04342 69 6D+2 0.00564 0.05951 0.00000 -0.01484 0.07043 70 6D-2 0.00000 0.00000 0.00668 0.00000 0.00000 71 6 N 1S 0.01740 0.01871 0.00000 -0.01221 -0.01665 72 2S -0.05878 -0.11684 0.00000 0.10472 0.14171 73 3S -0.07729 1.10120 0.00000 -0.42673 -0.66996 74 4PX 0.00000 0.00000 0.05306 0.00000 0.00000 75 4PY 0.01122 -0.25082 0.00000 0.02966 0.23832 76 4PZ 0.08301 -0.10313 0.00000 0.16170 0.19639 77 5PX 0.00000 0.00000 0.03183 0.00000 0.00000 78 5PY 0.02983 0.15195 0.00000 -0.38204 -0.09712 79 5PZ 0.11645 0.12044 0.00000 0.25252 -0.26918 80 6D 0 0.02505 0.07369 0.00000 -0.05829 -0.02725 81 6D+1 0.00000 0.00000 0.03166 0.00000 0.00000 82 6D-1 -0.02015 -0.08350 0.00000 -0.03191 0.04342 83 6D+2 0.00564 -0.05951 0.00000 0.01484 0.07043 84 6D-2 0.00000 0.00000 -0.00668 0.00000 0.00000 85 7 H 1S -0.62622 0.00000 0.00000 0.00000 -0.11957 86 2S 0.66491 0.00000 0.00000 0.00000 0.54739 87 3PX 0.00000 0.00000 0.01679 0.00000 0.00000 88 3PY 0.00000 -0.05590 0.00000 -0.00137 0.00000 89 3PZ 0.15235 0.00000 0.00000 0.00000 0.07915 90 8 H 1S 0.19350 0.00000 0.00000 0.00000 -0.23104 91 2S -0.32948 0.00000 0.00000 0.00000 1.21042 92 3PX 0.00000 0.00000 0.00648 0.00000 0.00000 93 3PY 0.00000 -0.02166 0.00000 0.04209 0.00000 94 3PZ 0.07524 0.00000 0.00000 0.00000 -0.11889 95 9 H 1S -0.18175 0.17971 0.00000 0.24382 0.16011 96 2S 0.29132 -0.37778 0.00000 -1.35478 -0.88788 97 3PX 0.00000 0.00000 0.00346 0.00000 0.00000 98 3PY -0.04024 0.03434 0.00000 0.15478 0.06931 99 3PZ -0.01758 0.05287 0.00000 0.06507 0.05516 100 10 H 1S -0.18175 -0.17971 0.00000 -0.24382 0.16011 101 2S 0.29132 0.37778 0.00000 1.35478 -0.88788 102 3PX 0.00000 0.00000 0.00346 0.00000 0.00000 103 3PY 0.04024 0.03434 0.00000 0.15478 -0.06931 104 3PZ -0.01758 -0.05287 0.00000 -0.06507 0.05516 46 47 48 49 50 (A1)--V (B2)--V (A1)--V (A1)--V (B2)--V Eigenvalues -- 0.91803 0.94734 0.94935 0.97837 1.05910 1 1 C 1S -0.00468 0.00000 0.03097 -0.03103 0.00000 2 2S 0.71737 0.00000 -0.53871 -0.21101 0.00000 3 3S -1.45856 0.00000 1.09473 1.31810 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.56285 0.00000 0.00000 -0.23341 6 4PZ -0.41440 0.00000 -0.01226 0.56663 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.18001 0.00000 0.00000 -0.00135 9 5PZ 1.94030 0.00000 -0.42922 -0.99156 0.00000 10 6D 0 -0.09146 0.00000 -0.01839 0.25178 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 -0.06719 0.00000 0.00000 -0.15976 13 6D+2 -0.07999 0.00000 -0.06693 0.05589 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.01079 0.00000 -0.01546 0.00410 0.00000 16 2S -0.56399 0.00000 -0.08819 -0.25735 0.00000 17 3S 1.85604 0.00000 -0.70510 0.48578 0.00000 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 -0.43296 0.00000 0.00000 0.21585 20 4PZ -0.29903 0.00000 -0.79161 -0.03154 0.00000 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.33416 0.00000 0.00000 -1.93143 23 5PZ 0.45376 0.00000 3.35740 0.36130 0.00000 24 6D 0 0.13945 0.00000 0.00725 0.03799 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 -0.20393 0.00000 0.00000 0.19176 27 6D+2 0.05202 0.00000 0.12383 -0.01446 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.00020 -0.00036 0.02933 -0.02384 -0.01146 30 2S -0.42664 -0.19786 -0.20246 -0.17333 -0.97574 31 3S 0.53333 -0.16201 1.63254 1.37999 2.99559 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY -0.23656 -0.38685 0.23525 -0.37036 -0.06303 34 4PZ -0.07549 0.33218 0.14261 -0.34903 -0.02556 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY 1.14974 1.03404 -1.24133 0.64769 0.20520 37 5PZ 0.50882 0.40302 -0.86072 0.26307 0.68607 38 6D 0 -0.07546 0.04509 0.05393 -0.00840 -0.01740 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.03900 0.10824 -0.03987 0.14663 -0.15257 41 6D+2 0.00948 0.05700 -0.08906 -0.08498 0.06173 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S 0.00020 0.00036 0.02933 -0.02384 0.01146 44 2S -0.42664 0.19786 -0.20246 -0.17333 0.97574 45 3S 0.53333 0.16201 1.63254 1.37999 -2.99559 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY 0.23656 -0.38685 -0.23525 0.37036 -0.06303 48 4PZ -0.07549 -0.33218 0.14261 -0.34903 0.02556 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY -1.14974 1.03404 1.24133 -0.64769 0.20520 51 5PZ 0.50882 -0.40302 -0.86072 0.26307 -0.68607 52 6D 0 -0.07546 -0.04509 0.05393 -0.00840 0.01740 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 -0.03900 0.10824 0.03987 -0.14663 -0.15257 55 6D+2 0.00948 -0.05700 -0.08906 -0.08498 -0.06173 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S -0.00955 0.00474 -0.01243 0.03814 -0.02261 58 2S 0.04635 -0.05432 0.17698 -0.18554 0.08624 59 3S 0.03379 0.18165 -0.94036 -0.13226 -0.03940 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.03006 0.11499 -0.28066 -0.08443 0.27302 62 4PZ -0.08393 0.24032 0.18098 0.09244 -0.02667 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY -0.07595 0.19065 0.24514 0.16346 -0.79160 65 5PZ 0.12089 0.46149 -0.21920 -0.35494 -0.07843 66 6D 0 0.00401 -0.05174 -0.03888 0.02339 -0.04791 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.01096 0.02797 0.00257 -0.00740 0.02633 69 6D+2 -0.00489 -0.04369 0.05306 -0.04494 0.05955 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S -0.00955 -0.00474 -0.01243 0.03814 0.02261 72 2S 0.04635 0.05432 0.17698 -0.18554 -0.08624 73 3S 0.03379 -0.18165 -0.94036 -0.13226 0.03940 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY -0.03006 0.11499 0.28066 0.08443 0.27302 76 4PZ -0.08393 -0.24032 0.18098 0.09244 0.02667 77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 5PY 0.07595 0.19065 -0.24514 -0.16346 -0.79160 79 5PZ 0.12089 -0.46149 -0.21920 -0.35494 0.07843 80 6D 0 0.00401 0.05174 -0.03888 0.02339 0.04791 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 -0.01096 0.02797 -0.00257 0.00740 0.02633 83 6D+2 -0.00489 0.04369 0.05306 -0.04494 -0.05955 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.27779 0.00000 -0.06847 -0.16185 0.00000 86 2S 1.62057 0.00000 -0.59921 -1.12023 0.00000 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.07311 0.00000 0.00000 0.01849 89 3PZ 0.15764 0.00000 -0.05621 -0.18795 0.00000 90 8 H 1S -0.00041 0.00000 -0.22747 -0.22589 0.00000 91 2S -0.90560 0.00000 -1.84636 -0.27541 0.00000 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 -0.08398 0.00000 0.00000 0.00531 94 3PZ 0.16061 0.00000 0.16594 0.01740 0.00000 95 9 H 1S -0.20371 -0.15585 0.04150 -0.07583 -0.13577 96 2S -0.90326 -0.69904 0.49902 -0.88493 -0.64409 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.06295 0.00946 -0.02169 0.14388 0.08024 99 3PZ 0.05559 0.09069 -0.00091 0.07339 0.05607 100 10 H 1S -0.20371 0.15585 0.04150 -0.07583 0.13577 101 2S -0.90326 0.69904 0.49902 -0.88493 0.64409 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY -0.06295 0.00946 0.02169 -0.14388 0.08024 104 3PZ 0.05559 -0.09069 -0.00091 0.07339 -0.05607 51 52 53 54 55 (A1)--V (B1)--V (A2)--V (A1)--V (B2)--V Eigenvalues -- 1.06760 1.07336 1.08958 1.14299 1.15436 1 1 C 1S -0.01592 0.00000 0.00000 0.01286 0.00000 2 2S -1.09074 0.00000 0.00000 -0.34082 0.00000 3 3S 2.18149 0.00000 0.00000 3.49074 0.00000 4 4PX 0.00000 -0.07180 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.33163 6 4PZ 0.09958 0.00000 0.00000 -0.16712 0.00000 7 5PX 0.00000 -0.00142 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.83853 9 5PZ -0.89140 0.00000 0.00000 2.70048 0.00000 10 6D 0 -0.24897 0.00000 0.00000 -0.03610 0.00000 11 6D+1 0.00000 -0.32545 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.20070 13 6D+2 -0.01107 0.00000 0.00000 -0.29650 0.00000 14 6D-2 0.00000 0.00000 -0.17850 0.00000 0.00000 15 2 C 1S 0.00409 0.00000 0.00000 0.01401 0.00000 16 2S 0.03740 0.00000 0.00000 0.65571 0.00000 17 3S 0.91599 0.00000 0.00000 -2.39004 0.00000 18 4PX 0.00000 0.21227 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.23006 20 4PZ 0.01624 0.00000 0.00000 -0.03318 0.00000 21 5PX 0.00000 -0.14595 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 -3.44914 23 5PZ -0.83163 0.00000 0.00000 0.77372 0.00000 24 6D 0 0.04616 0.00000 0.00000 0.04018 0.00000 25 6D+1 0.00000 0.38353 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.24299 27 6D+2 0.00259 0.00000 0.00000 -0.10031 0.00000 28 6D-2 0.00000 0.00000 -0.04569 0.00000 0.00000 29 3 C 1S -0.01331 0.00000 0.00000 -0.00264 -0.02946 30 2S -0.34009 0.00000 0.00000 0.35583 -0.59160 31 3S -0.45508 0.00000 0.00000 -0.40540 4.38779 32 4PX 0.00000 0.04621 0.08616 0.00000 0.00000 33 4PY -0.17867 0.00000 0.00000 0.00983 0.03673 34 4PZ 0.06845 0.00000 0.00000 -0.26316 -0.36995 35 5PX 0.00000 -0.02895 -0.38443 0.00000 0.00000 36 5PY 1.05140 0.00000 0.00000 -0.45991 -1.32089 37 5PZ 0.53174 0.00000 0.00000 1.32051 1.38614 38 6D 0 -0.11045 0.00000 0.00000 -0.11969 0.08147 39 6D+1 0.00000 0.17606 0.06869 0.00000 0.00000 40 6D-1 -0.07682 0.00000 0.00000 0.01279 0.02768 41 6D+2 0.07341 0.00000 0.00000 -0.12883 -0.05155 42 6D-2 0.00000 0.32250 0.01441 0.00000 0.00000 43 4 C 1S -0.01331 0.00000 0.00000 -0.00264 0.02946 44 2S -0.34009 0.00000 0.00000 0.35583 0.59160 45 3S -0.45508 0.00000 0.00000 -0.40540 -4.38779 46 4PX 0.00000 0.04621 -0.08616 0.00000 0.00000 47 4PY 0.17867 0.00000 0.00000 -0.00983 0.03673 48 4PZ 0.06845 0.00000 0.00000 -0.26316 0.36995 49 5PX 0.00000 -0.02895 0.38443 0.00000 0.00000 50 5PY -1.05140 0.00000 0.00000 0.45991 -1.32089 51 5PZ 0.53174 0.00000 0.00000 1.32051 -1.38614 52 6D 0 -0.11045 0.00000 0.00000 -0.11969 -0.08147 53 6D+1 0.00000 0.17606 -0.06869 0.00000 0.00000 54 6D-1 0.07682 0.00000 0.00000 -0.01279 0.02768 55 6D+2 0.07341 0.00000 0.00000 -0.12883 0.05155 56 6D-2 0.00000 -0.32250 0.01441 0.00000 0.00000 57 5 N 1S -0.03271 0.00000 0.00000 0.02782 0.03227 58 2S 0.14563 0.00000 0.00000 -0.04142 -0.05323 59 3S 0.24853 0.00000 0.00000 -0.80560 -0.07971 60 4PX 0.00000 0.05742 -0.70125 0.00000 0.00000 61 4PY 0.18508 0.00000 0.00000 -0.32624 -0.31580 62 4PZ -0.29118 0.00000 0.00000 -0.31038 0.21140 63 5PX 0.00000 0.12472 0.98851 0.00000 0.00000 64 5PY -0.48877 0.00000 0.00000 1.52471 0.91130 65 5PZ 1.05365 0.00000 0.00000 0.83524 -0.93206 66 6D 0 -0.01215 0.00000 0.00000 0.06698 0.00080 67 6D+1 0.00000 -0.03403 -0.01980 0.00000 0.00000 68 6D-1 -0.01571 0.00000 0.00000 -0.03881 -0.01765 69 6D+2 0.08423 0.00000 0.00000 0.04953 -0.04744 70 6D-2 0.00000 0.07671 0.03778 0.00000 0.00000 71 6 N 1S -0.03271 0.00000 0.00000 0.02782 -0.03227 72 2S 0.14563 0.00000 0.00000 -0.04142 0.05323 73 3S 0.24853 0.00000 0.00000 -0.80560 0.07971 74 4PX 0.00000 0.05742 0.70125 0.00000 0.00000 75 4PY -0.18508 0.00000 0.00000 0.32624 -0.31580 76 4PZ -0.29118 0.00000 0.00000 -0.31038 -0.21140 77 5PX 0.00000 0.12472 -0.98851 0.00000 0.00000 78 5PY 0.48877 0.00000 0.00000 -1.52471 0.91130 79 5PZ 1.05365 0.00000 0.00000 0.83524 0.93206 80 6D 0 -0.01215 0.00000 0.00000 0.06698 -0.00080 81 6D+1 0.00000 -0.03403 0.01980 0.00000 0.00000 82 6D-1 0.01571 0.00000 0.00000 0.03881 -0.01765 83 6D+2 0.08423 0.00000 0.00000 0.04953 0.04744 84 6D-2 0.00000 -0.07671 0.03778 0.00000 0.00000 85 7 H 1S -0.06807 0.00000 0.00000 0.51091 0.00000 86 2S -0.86051 0.00000 0.00000 0.65364 0.00000 87 3PX 0.00000 0.10378 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00000 -0.00039 89 3PZ -0.09486 0.00000 0.00000 -0.08392 0.00000 90 8 H 1S 0.07347 0.00000 0.00000 -0.23117 0.00000 91 2S 0.25898 0.00000 0.00000 -0.09176 0.00000 92 3PX 0.00000 0.17427 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 -0.02266 94 3PZ 0.01288 0.00000 0.00000 -0.10910 0.00000 95 9 H 1S -0.12984 0.00000 0.00000 -0.16346 -0.24647 96 2S -0.56080 0.00000 0.00000 -0.01787 -0.20368 97 3PX 0.00000 0.14369 -0.03213 0.00000 0.00000 98 3PY 0.02972 0.00000 0.00000 -0.00095 0.08847 99 3PZ -0.00163 0.00000 0.00000 -0.04377 0.05987 100 10 H 1S -0.12984 0.00000 0.00000 -0.16346 0.24647 101 2S -0.56080 0.00000 0.00000 -0.01787 0.20368 102 3PX 0.00000 0.14369 0.03213 0.00000 0.00000 103 3PY -0.02972 0.00000 0.00000 0.00095 0.08847 104 3PZ -0.00163 0.00000 0.00000 -0.04377 -0.05987 56 57 58 59 60 (A2)--V (B1)--V (B2)--V (A1)--V (B1)--V Eigenvalues -- 1.18869 1.18877 1.23059 1.25217 1.29692 1 1 C 1S 0.00000 0.00000 0.00000 -0.01029 0.00000 2 2S 0.00000 0.00000 0.00000 -0.05529 0.00000 3 3S 0.00000 0.00000 0.00000 0.70956 0.00000 4 4PX 0.00000 0.07795 0.00000 0.00000 -0.12464 5 4PY 0.00000 0.00000 -0.34470 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 -0.01147 0.00000 7 5PX 0.00000 -0.73963 0.00000 0.00000 0.56187 8 5PY 0.00000 0.00000 1.92683 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.01403 0.00000 10 6D 0 0.00000 0.00000 0.00000 -0.06392 0.00000 11 6D+1 0.00000 -0.04014 0.00000 0.00000 0.65782 12 6D-1 0.00000 0.00000 0.20512 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 -0.02702 0.00000 14 6D-2 0.29128 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 0.00000 0.00000 -0.03946 0.00000 16 2S 0.00000 0.00000 0.00000 -1.29138 0.00000 17 3S 0.00000 0.00000 0.00000 5.57037 0.00000 18 4PX 0.00000 -0.08033 0.00000 0.00000 0.09902 19 4PY 0.00000 0.00000 0.15166 0.00000 0.00000 20 4PZ 0.00000 0.00000 0.00000 0.03531 0.00000 21 5PX 0.00000 0.38317 0.00000 0.00000 -0.23086 22 5PY 0.00000 0.00000 -1.65975 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.36027 0.00000 24 6D 0 0.00000 0.00000 0.00000 -0.14389 0.00000 25 6D+1 0.00000 0.03520 0.00000 0.00000 0.26762 26 6D-1 0.00000 0.00000 -0.15606 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 -0.10134 0.00000 28 6D-2 0.42085 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.00000 0.00000 -0.00293 0.01839 0.00000 30 2S 0.00000 0.00000 0.19861 0.78800 0.00000 31 3S 0.00000 0.00000 -0.44530 -3.20748 0.00000 32 4PX -0.10698 0.07926 0.00000 0.00000 0.10020 33 4PY 0.00000 0.00000 -0.24604 -0.12883 0.00000 34 4PZ 0.00000 0.00000 -0.03995 0.07289 0.00000 35 5PX 0.00695 -0.51046 0.00000 0.00000 0.02230 36 5PY 0.00000 0.00000 1.84155 0.48337 0.00000 37 5PZ 0.00000 0.00000 2.52719 -0.92712 0.00000 38 6D 0 0.00000 0.00000 -0.10603 -0.02603 0.00000 39 6D+1 0.31213 0.05981 0.00000 0.00000 0.05223 40 6D-1 0.00000 0.00000 -0.10043 0.15829 0.00000 41 6D+2 0.00000 0.00000 0.02319 0.02536 0.00000 42 6D-2 -0.27320 0.01765 0.00000 0.00000 0.06427 43 4 C 1S 0.00000 0.00000 0.00293 0.01839 0.00000 44 2S 0.00000 0.00000 -0.19861 0.78800 0.00000 45 3S 0.00000 0.00000 0.44530 -3.20748 0.00000 46 4PX 0.10698 0.07926 0.00000 0.00000 0.10020 47 4PY 0.00000 0.00000 -0.24604 0.12883 0.00000 48 4PZ 0.00000 0.00000 0.03995 0.07289 0.00000 49 5PX -0.00695 -0.51046 0.00000 0.00000 0.02230 50 5PY 0.00000 0.00000 1.84155 -0.48337 0.00000 51 5PZ 0.00000 0.00000 -2.52719 -0.92712 0.00000 52 6D 0 0.00000 0.00000 0.10603 -0.02603 0.00000 53 6D+1 -0.31213 0.05981 0.00000 0.00000 0.05223 54 6D-1 0.00000 0.00000 -0.10043 -0.15829 0.00000 55 6D+2 0.00000 0.00000 -0.02319 0.02536 0.00000 56 6D-2 -0.27320 -0.01765 0.00000 0.00000 -0.06427 57 5 N 1S 0.00000 0.00000 -0.02382 0.00146 0.00000 58 2S 0.00000 0.00000 0.13405 0.04422 0.00000 59 3S 0.00000 0.00000 0.58522 -0.06034 0.00000 60 4PX -0.03772 -0.71390 0.00000 0.00000 0.02062 61 4PY 0.00000 0.00000 -0.21566 0.10579 0.00000 62 4PZ 0.00000 0.00000 -0.26232 -0.20405 0.00000 63 5PX 0.08893 1.19537 0.00000 0.00000 -0.32776 64 5PY 0.00000 0.00000 0.18850 0.04792 0.00000 65 5PZ 0.00000 0.00000 1.42977 0.59960 0.00000 66 6D 0 0.00000 0.00000 0.05064 0.04542 0.00000 67 6D+1 -0.09428 -0.00937 0.00000 0.00000 0.03930 68 6D-1 0.00000 0.00000 -0.02087 -0.02832 0.00000 69 6D+2 0.00000 0.00000 0.00040 -0.01480 0.00000 70 6D-2 -0.05932 0.03591 0.00000 0.00000 -0.10140 71 6 N 1S 0.00000 0.00000 0.02382 0.00146 0.00000 72 2S 0.00000 0.00000 -0.13405 0.04422 0.00000 73 3S 0.00000 0.00000 -0.58522 -0.06034 0.00000 74 4PX 0.03772 -0.71390 0.00000 0.00000 0.02062 75 4PY 0.00000 0.00000 -0.21566 -0.10579 0.00000 76 4PZ 0.00000 0.00000 0.26232 -0.20405 0.00000 77 5PX -0.08893 1.19537 0.00000 0.00000 -0.32776 78 5PY 0.00000 0.00000 0.18850 -0.04792 0.00000 79 5PZ 0.00000 0.00000 -1.42977 0.59960 0.00000 80 6D 0 0.00000 0.00000 -0.05064 0.04542 0.00000 81 6D+1 0.09428 -0.00937 0.00000 0.00000 0.03930 82 6D-1 0.00000 0.00000 -0.02087 0.02832 0.00000 83 6D+2 0.00000 0.00000 -0.00040 -0.01480 0.00000 84 6D-2 -0.05932 -0.03591 0.00000 0.00000 0.10140 85 7 H 1S 0.00000 0.00000 0.00000 -0.06485 0.00000 86 2S 0.00000 0.00000 0.00000 0.00790 0.00000 87 3PX 0.00000 -0.11458 0.00000 0.00000 -0.36509 88 3PY 0.00000 0.00000 -0.04961 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 -0.00645 0.00000 90 8 H 1S 0.00000 0.00000 0.00000 -0.71267 0.00000 91 2S 0.00000 0.00000 0.00000 -0.74653 0.00000 92 3PX 0.00000 0.08434 0.00000 0.00000 0.15993 93 3PY 0.00000 0.00000 -0.07733 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.05617 0.00000 95 9 H 1S 0.00000 0.00000 -0.75765 0.37252 0.00000 96 2S 0.00000 0.00000 -0.94162 0.40483 0.00000 97 3PX -0.10228 -0.06111 0.00000 0.00000 0.11086 98 3PY 0.00000 0.00000 -0.03001 0.01347 0.00000 99 3PZ 0.00000 0.00000 -0.06964 -0.06801 0.00000 100 10 H 1S 0.00000 0.00000 0.75765 0.37252 0.00000 101 2S 0.00000 0.00000 0.94162 0.40483 0.00000 102 3PX 0.10228 -0.06111 0.00000 0.00000 0.11086 103 3PY 0.00000 0.00000 -0.03001 -0.01347 0.00000 104 3PZ 0.00000 0.00000 0.06964 -0.06801 0.00000 61 62 63 64 65 (A2)--V (A1)--V (B2)--V (B1)--V (A2)--V Eigenvalues -- 1.30073 1.30440 1.36956 1.41331 1.51473 1 1 C 1S 0.00000 0.00967 0.00000 0.00000 0.00000 2 2S 0.00000 0.17092 0.00000 0.00000 0.00000 3 3S 0.00000 -4.02369 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 -0.07954 0.00000 5 4PY 0.00000 0.00000 0.41846 0.00000 0.00000 6 4PZ 0.00000 -0.12188 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 -0.12031 0.00000 8 5PY 0.00000 0.00000 2.63933 0.00000 0.00000 9 5PZ 0.00000 -0.14488 0.00000 0.00000 0.00000 10 6D 0 0.00000 0.09177 0.00000 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 -0.01099 0.00000 12 6D-1 0.00000 0.00000 0.31129 0.00000 0.00000 13 6D+2 0.00000 0.25446 0.00000 0.00000 0.00000 14 6D-2 0.30941 0.00000 0.00000 0.00000 0.73936 15 2 C 1S 0.00000 0.03855 0.00000 0.00000 0.00000 16 2S 0.00000 0.82536 0.00000 0.00000 0.00000 17 3S 0.00000 -3.88844 0.00000 0.00000 0.00000 18 4PX 0.00000 0.00000 0.00000 -0.18364 0.00000 19 4PY 0.00000 0.00000 0.07721 0.00000 0.00000 20 4PZ 0.00000 -0.23995 0.00000 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 0.43599 0.00000 22 5PY 0.00000 0.00000 -1.65098 0.00000 0.00000 23 5PZ 0.00000 4.76792 0.00000 0.00000 0.00000 24 6D 0 0.00000 -0.12329 0.00000 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 -0.27178 0.00000 26 6D-1 0.00000 0.00000 0.01427 0.00000 0.00000 27 6D+2 0.00000 -0.03680 0.00000 0.00000 0.00000 28 6D-2 -0.03574 0.00000 0.00000 0.00000 -0.39819 29 3 C 1S 0.00000 -0.02249 -0.01857 0.00000 0.00000 30 2S 0.00000 -0.16279 -0.41526 0.00000 0.00000 31 3S 0.00000 4.46209 -0.45505 0.00000 0.00000 32 4PX 0.12447 0.00000 0.00000 0.00484 0.07610 33 4PY 0.00000 -0.05712 0.11919 0.00000 0.00000 34 4PZ 0.00000 -0.05441 0.07962 0.00000 0.00000 35 5PX -0.31922 0.00000 0.00000 -0.35867 0.26396 36 5PY 0.00000 -1.43411 -1.87752 0.00000 0.00000 37 5PZ 0.00000 -1.79318 1.78522 0.00000 0.00000 38 6D 0 0.00000 0.04431 -0.36800 0.00000 0.00000 39 6D+1 0.30481 0.00000 0.00000 0.49871 -0.25006 40 6D-1 0.00000 -0.12505 -0.02997 0.00000 0.00000 41 6D+2 0.00000 -0.17863 -0.03513 0.00000 0.00000 42 6D-2 0.33824 0.00000 0.00000 0.01130 -0.13034 43 4 C 1S 0.00000 -0.02249 0.01857 0.00000 0.00000 44 2S 0.00000 -0.16279 0.41526 0.00000 0.00000 45 3S 0.00000 4.46209 0.45505 0.00000 0.00000 46 4PX -0.12447 0.00000 0.00000 0.00484 -0.07610 47 4PY 0.00000 0.05712 0.11919 0.00000 0.00000 48 4PZ 0.00000 -0.05441 -0.07962 0.00000 0.00000 49 5PX 0.31922 0.00000 0.00000 -0.35867 -0.26396 50 5PY 0.00000 1.43411 -1.87752 0.00000 0.00000 51 5PZ 0.00000 -1.79318 -1.78522 0.00000 0.00000 52 6D 0 0.00000 0.04431 0.36800 0.00000 0.00000 53 6D+1 -0.30481 0.00000 0.00000 0.49871 0.25006 54 6D-1 0.00000 0.12505 -0.02997 0.00000 0.00000 55 6D+2 0.00000 -0.17863 0.03513 0.00000 0.00000 56 6D-2 0.33824 0.00000 0.00000 -0.01130 -0.13034 57 5 N 1S 0.00000 0.00850 0.00875 0.00000 0.00000 58 2S 0.00000 -0.16542 -0.23967 0.00000 0.00000 59 3S 0.00000 -0.52323 0.14237 0.00000 0.00000 60 4PX -0.00177 0.00000 0.00000 0.04157 -0.19815 61 4PY 0.00000 0.32576 -0.05380 0.00000 0.00000 62 4PZ 0.00000 0.03053 -0.33266 0.00000 0.00000 63 5PX 0.10499 0.00000 0.00000 0.35212 -0.30729 64 5PY 0.00000 -1.34228 1.38786 0.00000 0.00000 65 5PZ 0.00000 -1.64134 2.38601 0.00000 0.00000 66 6D 0 0.00000 -0.03117 -0.05090 0.00000 0.00000 67 6D+1 -0.11358 0.00000 0.00000 -0.16062 -0.01383 68 6D-1 0.00000 0.03091 0.03254 0.00000 0.00000 69 6D+2 0.00000 0.02360 -0.00044 0.00000 0.00000 70 6D-2 0.01309 0.00000 0.00000 0.01724 -0.22285 71 6 N 1S 0.00000 0.00850 -0.00875 0.00000 0.00000 72 2S 0.00000 -0.16542 0.23967 0.00000 0.00000 73 3S 0.00000 -0.52323 -0.14237 0.00000 0.00000 74 4PX 0.00177 0.00000 0.00000 0.04157 0.19815 75 4PY 0.00000 -0.32576 -0.05380 0.00000 0.00000 76 4PZ 0.00000 0.03053 0.33266 0.00000 0.00000 77 5PX -0.10499 0.00000 0.00000 0.35212 0.30729 78 5PY 0.00000 1.34228 1.38786 0.00000 0.00000 79 5PZ 0.00000 -1.64134 -2.38601 0.00000 0.00000 80 6D 0 0.00000 -0.03117 0.05090 0.00000 0.00000 81 6D+1 0.11358 0.00000 0.00000 -0.16062 0.01383 82 6D-1 0.00000 -0.03091 0.03254 0.00000 0.00000 83 6D+2 0.00000 0.02360 0.00044 0.00000 0.00000 84 6D-2 0.01309 0.00000 0.00000 -0.01724 -0.22285 85 7 H 1S 0.00000 0.42058 0.00000 0.00000 0.00000 86 2S 0.00000 0.35885 0.00000 0.00000 0.00000 87 3PX 0.00000 0.00000 0.00000 -0.16548 0.00000 88 3PY 0.00000 0.00000 -0.10590 0.00000 0.00000 89 3PZ 0.00000 0.03196 0.00000 0.00000 0.00000 90 8 H 1S 0.00000 -0.85490 0.00000 0.00000 0.00000 91 2S 0.00000 -1.26553 0.00000 0.00000 0.00000 92 3PX 0.00000 0.00000 0.00000 -0.35310 0.00000 93 3PY 0.00000 0.00000 -0.00159 0.00000 0.00000 94 3PZ 0.00000 -0.13476 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.07814 0.33545 0.00000 0.00000 96 2S 0.00000 0.33558 0.41306 0.00000 0.00000 97 3PX 0.31019 0.00000 0.00000 0.15829 -0.02182 98 3PY 0.00000 0.08109 0.04416 0.00000 0.00000 99 3PZ 0.00000 0.01450 0.00602 0.00000 0.00000 100 10 H 1S 0.00000 0.07814 -0.33545 0.00000 0.00000 101 2S 0.00000 0.33558 -0.41306 0.00000 0.00000 102 3PX -0.31019 0.00000 0.00000 0.15829 0.02182 103 3PY 0.00000 -0.08109 0.04416 0.00000 0.00000 104 3PZ 0.00000 0.01450 -0.00602 0.00000 0.00000 66 67 68 69 70 (A1)--V (A1)--V (A1)--V (B2)--V (B1)--V Eigenvalues -- 1.52254 1.56029 1.68204 1.72268 1.76127 1 1 C 1S -0.03333 -0.03395 0.02211 0.00000 0.00000 2 2S -0.52033 -0.63249 -0.01974 0.00000 0.00000 3 3S -0.16606 0.07226 -2.44596 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.02079 5 4PY 0.00000 0.00000 0.00000 -0.18379 0.00000 6 4PZ -0.21238 -0.23281 -0.22150 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.07251 8 5PY 0.00000 0.00000 0.00000 -0.82219 0.00000 9 5PZ -0.74225 2.89166 -0.87757 0.00000 0.00000 10 6D 0 0.41151 0.00522 0.03887 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.07595 12 6D-1 0.00000 0.00000 0.00000 -0.31765 0.00000 13 6D+2 0.02305 0.25635 0.63475 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S -0.06326 -0.05518 -0.01581 0.00000 0.00000 16 2S -0.54459 -0.48758 0.05707 0.00000 0.00000 17 3S 4.24057 6.25461 2.51207 0.00000 0.00000 18 4PX 0.00000 0.00000 0.00000 0.00000 0.24827 19 4PY 0.00000 0.00000 0.00000 0.29868 0.00000 20 4PZ 0.07008 -0.09552 -0.07985 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 0.00000 0.89996 22 5PY 0.00000 0.00000 0.00000 0.25826 0.00000 23 5PZ -2.12751 -4.19298 -1.45931 0.00000 0.00000 24 6D 0 0.39352 0.02032 0.08410 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 -0.41904 26 6D-1 0.00000 0.00000 0.00000 -0.07623 0.00000 27 6D+2 -0.22140 0.01888 0.22311 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S -0.00758 0.05240 0.02543 0.02075 0.00000 30 2S -0.15968 0.63894 0.31555 0.18507 0.00000 31 3S -1.58927 -3.40595 -2.76452 -1.51031 0.00000 32 4PX 0.00000 0.00000 0.00000 0.00000 -0.09932 33 4PY 0.15904 0.03568 -0.03879 -0.02205 0.00000 34 4PZ 0.05346 -0.35017 0.19033 -0.02286 0.00000 35 5PX 0.00000 0.00000 0.00000 0.00000 -0.60838 36 5PY 2.01024 3.33489 1.14848 1.17293 0.00000 37 5PZ 0.31509 0.64878 0.85278 0.51612 0.00000 38 6D 0 0.07027 0.21401 -0.40533 -0.02363 0.00000 39 6D+1 0.00000 0.00000 0.00000 0.00000 -0.40771 40 6D-1 0.26518 -0.05730 0.17796 -0.03389 0.00000 41 6D+2 -0.27441 0.19211 0.16880 0.03845 0.00000 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.38010 43 4 C 1S -0.00758 0.05240 0.02543 -0.02075 0.00000 44 2S -0.15968 0.63894 0.31555 -0.18507 0.00000 45 3S -1.58927 -3.40595 -2.76452 1.51031 0.00000 46 4PX 0.00000 0.00000 0.00000 0.00000 -0.09932 47 4PY -0.15904 -0.03568 0.03879 -0.02205 0.00000 48 4PZ 0.05346 -0.35017 0.19033 0.02286 0.00000 49 5PX 0.00000 0.00000 0.00000 0.00000 -0.60838 50 5PY -2.01024 -3.33489 -1.14848 1.17293 0.00000 51 5PZ 0.31509 0.64878 0.85278 -0.51612 0.00000 52 6D 0 0.07027 0.21401 -0.40533 0.02363 0.00000 53 6D+1 0.00000 0.00000 0.00000 0.00000 -0.40771 54 6D-1 -0.26518 0.05730 -0.17796 -0.03389 0.00000 55 6D+2 -0.27441 0.19211 0.16880 -0.03845 0.00000 56 6D-2 0.00000 0.00000 0.00000 0.00000 -0.38010 57 5 N 1S -0.02561 0.00406 -0.05644 -0.01987 0.00000 58 2S -0.16531 0.18090 -0.72957 -1.07256 0.00000 59 3S 1.07585 -0.20095 3.65163 2.67019 0.00000 60 4PX 0.00000 0.00000 0.00000 0.00000 -0.13451 61 4PY 0.14755 0.10448 -0.16791 -0.05314 0.00000 62 4PZ -0.04527 0.12154 0.04851 0.00142 0.00000 63 5PX 0.00000 0.00000 0.00000 0.00000 0.12985 64 5PY -0.83694 -0.47148 -0.85172 -0.68049 0.00000 65 5PZ 0.14892 -0.89168 0.58016 0.22405 0.00000 66 6D 0 0.03413 0.06775 -0.08367 -0.02501 0.00000 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.10816 68 6D-1 -0.06510 -0.04619 -0.04991 0.06109 0.00000 69 6D+2 -0.09656 0.02514 0.08805 0.18491 0.00000 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.04470 71 6 N 1S -0.02561 0.00406 -0.05644 0.01987 0.00000 72 2S -0.16531 0.18090 -0.72957 1.07256 0.00000 73 3S 1.07585 -0.20095 3.65163 -2.67019 0.00000 74 4PX 0.00000 0.00000 0.00000 0.00000 -0.13451 75 4PY -0.14755 -0.10448 0.16791 -0.05314 0.00000 76 4PZ -0.04527 0.12154 0.04851 -0.00142 0.00000 77 5PX 0.00000 0.00000 0.00000 0.00000 0.12985 78 5PY 0.83694 0.47148 0.85172 -0.68049 0.00000 79 5PZ 0.14892 -0.89168 0.58016 -0.22405 0.00000 80 6D 0 0.03413 0.06775 -0.08367 0.02501 0.00000 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.10816 82 6D-1 0.06510 0.04619 0.04991 0.06109 0.00000 83 6D+2 -0.09656 0.02514 0.08805 -0.18491 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00000 -0.04470 85 7 H 1S -0.61813 0.82846 0.04131 0.00000 0.00000 86 2S -0.17544 1.05303 0.01529 0.00000 0.00000 87 3PX 0.00000 0.00000 0.00000 0.00000 -0.04641 88 3PY 0.00000 0.00000 0.00000 -0.37803 0.00000 89 3PZ 0.04646 -0.12050 0.03532 0.00000 0.00000 90 8 H 1S -0.27655 0.51574 -0.04072 0.00000 0.00000 91 2S 0.51290 1.03909 0.34639 0.00000 0.00000 92 3PX 0.00000 0.00000 0.00000 0.00000 -0.39889 93 3PY 0.00000 0.00000 0.00000 -0.08894 0.00000 94 3PZ -0.00690 0.22887 -0.03787 0.00000 0.00000 95 9 H 1S -0.74919 -0.34914 -0.13568 -0.08691 0.00000 96 2S -0.48413 -0.91363 -0.16831 -0.37599 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.38544 98 3PY -0.08213 -0.05514 -0.07820 -0.20243 0.00000 99 3PZ -0.11387 -0.09594 -0.00070 0.28656 0.00000 100 10 H 1S -0.74919 -0.34914 -0.13568 0.08691 0.00000 101 2S -0.48413 -0.91363 -0.16831 0.37599 0.00000 102 3PX 0.00000 0.00000 0.00000 0.00000 0.38544 103 3PY 0.08213 0.05514 0.07820 -0.20243 0.00000 104 3PZ -0.11387 -0.09594 -0.00070 -0.28656 0.00000 71 72 73 74 75 (B2)--V (B2)--V (A1)--V (B1)--V (B2)--V Eigenvalues -- 1.76428 1.81504 1.81623 1.90165 1.90472 1 1 C 1S 0.00000 0.00000 -0.00266 0.00000 0.00000 2 2S 0.00000 0.00000 0.20159 0.00000 0.00000 3 3S 0.00000 0.00000 -0.68626 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 -0.10019 0.00000 5 4PY 0.00803 -0.35624 0.00000 0.00000 0.04627 6 4PZ 0.00000 0.00000 0.09470 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 -0.31196 0.00000 8 5PY -0.06019 -1.88326 0.00000 0.00000 0.11233 9 5PZ 0.00000 0.00000 -0.13865 0.00000 0.00000 10 6D 0 0.00000 0.00000 -0.22053 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.12922 0.00000 12 6D-1 0.14279 -0.50757 0.00000 0.00000 0.07657 13 6D+2 0.00000 0.00000 -0.04293 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 0.00000 -0.02677 0.00000 0.00000 16 2S 0.00000 0.00000 0.26216 0.00000 0.00000 17 3S 0.00000 0.00000 2.59416 0.00000 0.00000 18 4PX 0.00000 0.00000 0.00000 -0.21884 0.00000 19 4PY -0.31040 0.12417 0.00000 0.00000 0.11244 20 4PZ 0.00000 0.00000 -0.17996 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 -0.06504 0.00000 22 5PY 0.88303 0.20449 0.00000 0.00000 2.92636 23 5PZ 0.00000 0.00000 0.07044 0.00000 0.00000 24 6D 0 0.00000 0.00000 0.16032 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 -0.36132 0.00000 26 6D-1 -0.32285 -0.26909 0.00000 0.00000 -0.25031 27 6D+2 0.00000 0.00000 0.08380 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.01326 0.01757 0.00623 0.00000 -0.01474 30 2S -0.08006 -0.23726 0.10471 0.00000 -0.42166 31 3S -0.37156 -0.74500 -0.21736 0.00000 -0.63610 32 4PX 0.00000 0.00000 0.00000 -0.11266 0.00000 33 4PY 0.07201 0.16919 0.03177 0.00000 0.24008 34 4PZ 0.00526 0.06569 -0.10040 0.00000 -0.28081 35 5PX 0.00000 0.00000 0.00000 -0.15647 0.00000 36 5PY 0.02934 -0.08497 0.91718 0.00000 0.10933 37 5PZ 0.13292 0.72558 -1.45940 0.00000 -2.06368 38 6D 0 -0.15641 -0.29477 0.26232 0.00000 0.29433 39 6D+1 0.00000 0.00000 0.00000 -0.03153 0.00000 40 6D-1 -0.24547 -0.02034 0.24923 0.00000 0.13808 41 6D+2 -0.03642 -0.01642 0.03968 0.00000 -0.26697 42 6D-2 0.00000 0.00000 0.00000 -0.33887 0.00000 43 4 C 1S -0.01326 -0.01757 0.00623 0.00000 0.01474 44 2S 0.08006 0.23726 0.10471 0.00000 0.42166 45 3S 0.37156 0.74500 -0.21736 0.00000 0.63610 46 4PX 0.00000 0.00000 0.00000 -0.11266 0.00000 47 4PY 0.07201 0.16919 -0.03177 0.00000 0.24008 48 4PZ -0.00526 -0.06569 -0.10040 0.00000 0.28081 49 5PX 0.00000 0.00000 0.00000 -0.15647 0.00000 50 5PY 0.02934 -0.08497 -0.91718 0.00000 0.10933 51 5PZ -0.13292 -0.72558 -1.45940 0.00000 2.06368 52 6D 0 0.15641 0.29477 0.26232 0.00000 -0.29433 53 6D+1 0.00000 0.00000 0.00000 -0.03153 0.00000 54 6D-1 -0.24547 -0.02034 -0.24923 0.00000 0.13808 55 6D+2 0.03642 0.01642 0.03968 0.00000 0.26697 56 6D-2 0.00000 0.00000 0.00000 0.33887 0.00000 57 5 N 1S -0.00522 -0.05102 0.02171 0.00000 0.02655 58 2S -0.09314 -0.39565 -0.01281 0.00000 0.26902 59 3S 0.34920 2.75807 -0.92550 0.00000 -1.88495 60 4PX 0.00000 0.00000 0.00000 -0.07959 0.00000 61 4PY 0.11865 -0.32979 0.14242 0.00000 0.15557 62 4PZ 0.40309 0.15348 -0.12021 0.00000 -0.21209 63 5PX 0.00000 0.00000 0.00000 0.26433 0.00000 64 5PY -0.27308 -0.24927 -0.38826 0.00000 -0.15797 65 5PZ -0.47106 -0.04563 -0.39187 0.00000 -0.44509 66 6D 0 0.00589 -0.02397 0.01690 0.00000 0.01497 67 6D+1 0.00000 0.00000 0.00000 -0.02101 0.00000 68 6D-1 0.05926 -0.04720 0.05863 0.00000 -0.00469 69 6D+2 0.04765 0.03015 0.05305 0.00000 -0.06730 70 6D-2 0.00000 0.00000 0.00000 -0.11098 0.00000 71 6 N 1S 0.00522 0.05102 0.02171 0.00000 -0.02655 72 2S 0.09314 0.39565 -0.01281 0.00000 -0.26902 73 3S -0.34920 -2.75807 -0.92550 0.00000 1.88495 74 4PX 0.00000 0.00000 0.00000 -0.07959 0.00000 75 4PY 0.11865 -0.32979 -0.14242 0.00000 0.15557 76 4PZ -0.40309 -0.15348 -0.12021 0.00000 0.21209 77 5PX 0.00000 0.00000 0.00000 0.26433 0.00000 78 5PY -0.27308 -0.24927 0.38826 0.00000 -0.15797 79 5PZ 0.47106 0.04563 -0.39187 0.00000 0.44509 80 6D 0 -0.00589 0.02397 0.01690 0.00000 -0.01497 81 6D+1 0.00000 0.00000 0.00000 -0.02101 0.00000 82 6D-1 0.05926 -0.04720 -0.05863 0.00000 -0.00469 83 6D+2 -0.04765 -0.03015 0.05305 0.00000 0.06730 84 6D-2 0.00000 0.00000 0.00000 0.11098 0.00000 85 7 H 1S 0.00000 0.00000 0.21134 0.00000 0.00000 86 2S 0.00000 0.00000 -0.07635 0.00000 0.00000 87 3PX 0.00000 0.00000 0.00000 0.42315 0.00000 88 3PY -0.51566 0.64560 0.00000 0.00000 -0.00115 89 3PZ 0.00000 0.00000 -0.11351 0.00000 0.00000 90 8 H 1S 0.00000 0.00000 -0.40678 0.00000 0.00000 91 2S 0.00000 0.00000 0.04150 0.00000 0.00000 92 3PX 0.00000 0.00000 0.00000 0.66971 0.00000 93 3PY -0.25422 -0.25239 0.00000 0.00000 -0.79746 94 3PZ 0.00000 0.00000 -0.00785 0.00000 0.00000 95 9 H 1S 0.10481 -0.00940 -0.08244 0.00000 0.09182 96 2S -0.10473 -0.01385 -0.02152 0.00000 0.24381 97 3PX 0.00000 0.00000 0.00000 0.54799 0.00000 98 3PY 0.16938 0.02304 -0.35065 0.00000 -0.20778 99 3PZ -0.29345 -0.18693 0.51483 0.00000 0.12275 100 10 H 1S -0.10481 0.00940 -0.08244 0.00000 -0.09182 101 2S 0.10473 0.01385 -0.02152 0.00000 -0.24381 102 3PX 0.00000 0.00000 0.00000 0.54799 0.00000 103 3PY 0.16938 0.02304 0.35065 0.00000 -0.20778 104 3PZ 0.29345 0.18693 0.51483 0.00000 -0.12275 76 77 78 79 80 (A1)--V (B2)--V (B1)--V (A2)--V (A1)--V Eigenvalues -- 1.93010 1.93550 1.98890 1.98964 2.04510 1 1 C 1S -0.03591 0.00000 0.00000 0.00000 0.00851 2 2S -0.49026 0.00000 0.00000 0.00000 -0.08811 3 3S 1.53204 0.00000 0.00000 0.00000 -2.05704 4 4PX 0.00000 0.00000 -0.19975 0.00000 0.00000 5 4PY 0.00000 -0.09807 0.00000 0.00000 0.00000 6 4PZ 0.01107 0.00000 0.00000 0.00000 -0.14825 7 5PX 0.00000 0.00000 -0.41211 0.00000 0.00000 8 5PY 0.00000 0.11681 0.00000 0.00000 0.00000 9 5PZ 0.03760 0.00000 0.00000 0.00000 -1.39785 10 6D 0 0.58960 0.00000 0.00000 0.00000 0.02540 11 6D+1 0.00000 0.00000 0.58528 0.00000 0.00000 12 6D-1 0.00000 -0.12554 0.00000 0.00000 0.00000 13 6D+2 -0.15520 0.00000 0.00000 0.00000 0.11499 14 6D-2 0.00000 0.00000 0.00000 -0.18009 0.00000 15 2 C 1S 0.01379 0.00000 0.00000 0.00000 -0.08712 16 2S 0.70716 0.00000 0.00000 0.00000 -0.91383 17 3S 0.16901 0.00000 0.00000 0.00000 4.46660 18 4PX 0.00000 0.00000 0.04919 0.00000 0.00000 19 4PY 0.00000 -0.17069 0.00000 0.00000 0.00000 20 4PZ -0.20841 0.00000 0.00000 0.00000 0.22631 21 5PX 0.00000 0.00000 0.19464 0.00000 0.00000 22 5PY 0.00000 2.28961 0.00000 0.00000 0.00000 23 5PZ -0.01313 0.00000 0.00000 0.00000 -3.30982 24 6D 0 -0.43055 0.00000 0.00000 0.00000 -0.05993 25 6D+1 0.00000 0.00000 0.34465 0.00000 0.00000 26 6D-1 0.00000 -0.20902 0.00000 0.00000 0.00000 27 6D+2 0.05663 0.00000 0.00000 0.00000 -0.47679 28 6D-2 0.00000 0.00000 0.00000 0.26945 0.00000 29 3 C 1S 0.01288 0.02292 0.00000 0.00000 -0.01375 30 2S 0.16837 0.27492 0.00000 0.00000 -0.18616 31 3S -0.60856 -1.66641 0.00000 0.00000 -3.14235 32 4PX 0.00000 0.00000 0.03202 -0.20103 0.00000 33 4PY 0.05733 0.08866 0.00000 0.00000 0.27975 34 4PZ -0.13192 -0.01408 0.00000 0.00000 -0.07422 35 5PX 0.00000 0.00000 -0.15783 -0.29386 0.00000 36 5PY 0.38074 -0.11070 0.00000 0.00000 1.36973 37 5PZ 0.08797 -1.44029 0.00000 0.00000 0.67448 38 6D 0 -0.01146 0.13708 0.00000 0.00000 0.19683 39 6D+1 0.00000 0.00000 0.17778 -0.21051 0.00000 40 6D-1 0.05288 -0.26486 0.00000 0.00000 -0.15146 41 6D+2 0.19480 0.33676 0.00000 0.00000 -0.10914 42 6D-2 0.00000 0.00000 0.04004 -0.36510 0.00000 43 4 C 1S 0.01288 -0.02292 0.00000 0.00000 -0.01375 44 2S 0.16837 -0.27492 0.00000 0.00000 -0.18616 45 3S -0.60856 1.66641 0.00000 0.00000 -3.14235 46 4PX 0.00000 0.00000 0.03202 0.20103 0.00000 47 4PY -0.05733 0.08866 0.00000 0.00000 -0.27975 48 4PZ -0.13192 0.01408 0.00000 0.00000 -0.07422 49 5PX 0.00000 0.00000 -0.15783 0.29386 0.00000 50 5PY -0.38074 -0.11070 0.00000 0.00000 -1.36973 51 5PZ 0.08797 1.44029 0.00000 0.00000 0.67448 52 6D 0 -0.01146 -0.13708 0.00000 0.00000 0.19683 53 6D+1 0.00000 0.00000 0.17778 0.21051 0.00000 54 6D-1 -0.05288 -0.26486 0.00000 0.00000 0.15146 55 6D+2 0.19480 -0.33676 0.00000 0.00000 -0.10914 56 6D-2 0.00000 0.00000 -0.04004 -0.36510 0.00000 57 5 N 1S 0.00451 0.00844 0.00000 0.00000 -0.04054 58 2S -0.01112 0.43028 0.00000 0.00000 -1.16519 59 3S -0.19149 -1.16190 0.00000 0.00000 3.41992 60 4PX 0.00000 0.00000 -0.12510 -0.09086 0.00000 61 4PY 0.04246 -0.32024 0.00000 0.00000 -0.05638 62 4PZ -0.28861 -0.13384 0.00000 0.00000 -0.21854 63 5PX 0.00000 0.00000 0.33715 0.22787 0.00000 64 5PY 0.10169 0.39565 0.00000 0.00000 -0.88587 65 5PZ 0.52545 -0.06762 0.00000 0.00000 0.66988 66 6D 0 0.02298 0.09709 0.00000 0.00000 -0.05350 67 6D+1 0.00000 0.00000 0.11877 0.17165 0.00000 68 6D-1 -0.16571 0.21671 0.00000 0.00000 0.12776 69 6D+2 -0.07398 0.11776 0.00000 0.00000 0.14850 70 6D-2 0.00000 0.00000 -0.15717 -0.17630 0.00000 71 6 N 1S 0.00451 -0.00844 0.00000 0.00000 -0.04054 72 2S -0.01112 -0.43028 0.00000 0.00000 -1.16519 73 3S -0.19149 1.16190 0.00000 0.00000 3.41992 74 4PX 0.00000 0.00000 -0.12510 0.09086 0.00000 75 4PY -0.04246 -0.32024 0.00000 0.00000 0.05638 76 4PZ -0.28861 0.13384 0.00000 0.00000 -0.21854 77 5PX 0.00000 0.00000 0.33715 -0.22787 0.00000 78 5PY -0.10169 0.39565 0.00000 0.00000 0.88587 79 5PZ 0.52545 0.06762 0.00000 0.00000 0.66988 80 6D 0 0.02298 -0.09709 0.00000 0.00000 -0.05350 81 6D+1 0.00000 0.00000 0.11877 -0.17165 0.00000 82 6D-1 0.16571 0.21671 0.00000 0.00000 -0.12776 83 6D+2 -0.07398 -0.11776 0.00000 0.00000 0.14850 84 6D-2 0.00000 0.00000 0.15717 -0.17630 0.00000 85 7 H 1S -0.59475 0.00000 0.00000 0.00000 -0.11168 86 2S 0.09617 0.00000 0.00000 0.00000 -0.31802 87 3PX 0.00000 0.00000 0.95385 0.00000 0.00000 88 3PY 0.00000 0.06841 0.00000 0.00000 0.00000 89 3PZ 0.30846 0.00000 0.00000 0.00000 -0.03142 90 8 H 1S 0.27170 0.00000 0.00000 0.00000 0.32159 91 2S -0.12744 0.00000 0.00000 0.00000 0.77969 92 3PX 0.00000 0.00000 -0.48694 0.00000 0.00000 93 3PY 0.00000 -0.23515 0.00000 0.00000 0.00000 94 3PZ 0.24752 0.00000 0.00000 0.00000 0.25920 95 9 H 1S 0.01982 0.66164 0.00000 0.00000 0.00464 96 2S -0.12359 0.12472 0.00000 0.00000 -0.34002 97 3PX 0.00000 0.00000 -0.08502 0.72840 0.00000 98 3PY 0.00276 0.14023 0.00000 0.00000 0.07416 99 3PZ 0.19913 0.26093 0.00000 0.00000 0.14382 100 10 H 1S 0.01982 -0.66164 0.00000 0.00000 0.00464 101 2S -0.12359 -0.12472 0.00000 0.00000 -0.34002 102 3PX 0.00000 0.00000 -0.08502 -0.72840 0.00000 103 3PY -0.00276 0.14023 0.00000 0.00000 -0.07416 104 3PZ 0.19913 -0.26093 0.00000 0.00000 0.14382 81 82 83 84 85 (A2)--V (A1)--V (B2)--V (B2)--V (A1)--V Eigenvalues -- 2.10375 2.14145 2.14887 2.25120 2.26534 1 1 C 1S 0.00000 -0.07663 0.00000 0.00000 -0.05084 2 2S 0.00000 -0.76077 0.00000 0.00000 -0.48916 3 3S 0.00000 1.32879 0.00000 0.00000 1.41194 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.01578 -0.31168 0.00000 6 4PZ 0.00000 -0.05614 0.00000 0.00000 0.11201 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.02502 -0.54249 0.00000 9 5PZ 0.00000 1.43931 0.00000 0.00000 1.15859 10 6D 0 0.00000 0.18437 0.00000 0.00000 0.17528 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.12691 -0.30164 0.00000 13 6D+2 0.00000 -0.72222 0.00000 0.00000 -0.31383 14 6D-2 0.36964 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 0.04348 0.00000 0.00000 -0.08796 16 2S 0.00000 -0.27432 0.00000 0.00000 -0.62464 17 3S 0.00000 -0.15537 0.00000 0.00000 5.92720 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.71725 -0.73256 0.00000 20 4PZ 0.00000 0.29708 0.00000 0.00000 -0.64627 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 2.10397 -2.03499 0.00000 23 5PZ 0.00000 -0.26107 0.00000 0.00000 -2.64481 24 6D 0 0.00000 0.02458 0.00000 0.00000 0.47198 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 -0.86178 0.08975 0.00000 27 6D+2 0.00000 0.77025 0.00000 0.00000 -0.54134 28 6D-2 1.05647 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.00000 0.01786 0.05590 -0.06976 0.06358 30 2S 0.00000 0.48906 -0.05807 -0.70556 0.51212 31 3S 0.00000 -0.68682 -1.79671 3.30204 -3.76110 32 4PX -0.17844 0.00000 0.00000 0.00000 0.00000 33 4PY 0.00000 -0.40428 0.29741 -0.12127 0.45929 34 4PZ 0.00000 0.31330 -0.18621 0.10190 -0.01029 35 5PX -0.13387 0.00000 0.00000 0.00000 0.00000 36 5PY 0.00000 0.70638 1.32989 -1.62143 2.07154 37 5PZ 0.00000 0.81142 -1.06266 0.10539 0.20205 38 6D 0 0.00000 -0.22056 -0.42104 -0.05387 -0.08980 39 6D+1 -0.36262 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00000 -0.34707 0.23476 -0.37310 0.11494 41 6D+2 0.00000 -0.21082 0.34745 -0.65420 0.51935 42 6D-2 0.60305 0.00000 0.00000 0.00000 0.00000 43 4 C 1S 0.00000 0.01786 -0.05590 0.06976 0.06358 44 2S 0.00000 0.48906 0.05807 0.70556 0.51212 45 3S 0.00000 -0.68682 1.79671 -3.30204 -3.76110 46 4PX 0.17844 0.00000 0.00000 0.00000 0.00000 47 4PY 0.00000 0.40428 0.29741 -0.12127 -0.45929 48 4PZ 0.00000 0.31330 0.18621 -0.10190 -0.01029 49 5PX 0.13387 0.00000 0.00000 0.00000 0.00000 50 5PY 0.00000 -0.70638 1.32989 -1.62143 -2.07154 51 5PZ 0.00000 0.81142 1.06266 -0.10539 0.20205 52 6D 0 0.00000 -0.22056 0.42104 0.05387 -0.08980 53 6D+1 0.36262 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.00000 0.34707 0.23476 -0.37310 -0.11494 55 6D+2 0.00000 -0.21082 -0.34745 0.65420 0.51935 56 6D-2 0.60305 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.00000 -0.00795 0.00422 -0.00417 -0.00056 58 2S 0.00000 -0.39839 0.55776 0.21903 0.00163 59 3S 0.00000 0.41282 -0.83123 -0.39796 0.12073 60 4PX -0.12623 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 0.21235 0.09015 -0.23538 0.08995 62 4PZ 0.00000 0.29196 0.34388 0.03382 0.14252 63 5PX -0.07349 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00000 -0.08489 -0.24713 0.10206 0.07962 65 5PZ 0.00000 0.15000 -0.40497 -0.56048 0.26848 66 6D 0 0.00000 0.08893 0.06756 0.07945 0.04859 67 6D+1 0.18796 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.13474 -0.00920 0.24367 0.03651 69 6D+2 0.00000 0.08469 -0.02657 -0.06715 0.08842 70 6D-2 0.02636 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 -0.00795 -0.00422 0.00417 -0.00056 72 2S 0.00000 -0.39839 -0.55776 -0.21903 0.00163 73 3S 0.00000 0.41282 0.83123 0.39796 0.12073 74 4PX 0.12623 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 -0.21235 0.09015 -0.23538 -0.08995 76 4PZ 0.00000 0.29196 -0.34388 -0.03382 0.14252 77 5PX 0.07349 0.00000 0.00000 0.00000 0.00000 78 5PY 0.00000 0.08489 -0.24713 0.10206 -0.07962 79 5PZ 0.00000 0.15000 0.40497 0.56048 0.26848 80 6D 0 0.00000 0.08893 -0.06756 -0.07945 0.04859 81 6D+1 -0.18796 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 -0.13474 -0.00920 0.24367 -0.03651 83 6D+2 0.00000 0.08469 0.02657 0.06715 0.08842 84 6D-2 0.02636 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 0.11432 0.00000 0.00000 0.07036 86 2S 0.00000 0.47586 0.00000 0.00000 0.40916 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 -0.04089 -0.04411 0.00000 89 3PZ 0.00000 0.07264 0.00000 0.00000 0.18053 90 8 H 1S 0.00000 0.08510 0.00000 0.00000 -0.15435 91 2S 0.00000 0.06534 0.00000 0.00000 0.84586 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.28435 0.52359 0.00000 94 3PZ 0.00000 -0.03419 0.00000 0.00000 -0.48413 95 9 H 1S 0.00000 -0.13788 0.03926 -0.09132 0.00781 96 2S 0.00000 -0.32225 -0.20950 0.43304 -0.59075 97 3PX -0.16589 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 -0.08138 -0.30414 -0.24675 0.29750 99 3PZ 0.00000 0.09652 0.28228 0.17728 0.18618 100 10 H 1S 0.00000 -0.13788 -0.03926 0.09132 0.00781 101 2S 0.00000 -0.32225 0.20950 -0.43304 -0.59075 102 3PX 0.16589 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.08138 -0.30414 -0.24675 -0.29750 104 3PZ 0.00000 0.09652 -0.28228 -0.17728 0.18618 86 87 88 89 90 (B1)--V (A1)--V (B2)--V (A2)--V (B1)--V Eigenvalues -- 2.30938 2.40506 2.45804 2.47155 2.49624 1 1 C 1S 0.00000 0.07277 0.00000 0.00000 0.00000 2 2S 0.00000 -0.23641 0.00000 0.00000 0.00000 3 3S 0.00000 -2.39354 0.00000 0.00000 0.00000 4 4PX 0.00242 0.00000 0.00000 0.00000 0.23392 5 4PY 0.00000 0.00000 0.32364 0.00000 0.00000 6 4PZ 0.00000 0.16513 0.00000 0.00000 0.00000 7 5PX -0.13412 0.00000 0.00000 0.00000 0.17103 8 5PY 0.00000 0.00000 1.92393 0.00000 0.00000 9 5PZ 0.00000 -0.45830 0.00000 0.00000 0.00000 10 6D 0 0.00000 0.12234 0.00000 0.00000 0.00000 11 6D+1 -0.50050 0.00000 0.00000 0.00000 0.28114 12 6D-1 0.00000 0.00000 -0.61040 0.00000 0.00000 13 6D+2 0.00000 0.86108 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.47851 0.00000 15 2 C 1S 0.00000 0.00646 0.00000 0.00000 0.00000 16 2S 0.00000 -0.77305 0.00000 0.00000 0.00000 17 3S 0.00000 -1.27430 0.00000 0.00000 0.00000 18 4PX -0.10138 0.00000 0.00000 0.00000 -0.14860 19 4PY 0.00000 0.00000 0.30734 0.00000 0.00000 20 4PZ 0.00000 0.24957 0.00000 0.00000 0.00000 21 5PX 0.03730 0.00000 0.00000 0.00000 -0.05671 22 5PY 0.00000 0.00000 -1.29389 0.00000 0.00000 23 5PZ 0.00000 1.17715 0.00000 0.00000 0.00000 24 6D 0 0.00000 0.17135 0.00000 0.00000 0.00000 25 6D+1 0.87282 0.00000 0.00000 0.00000 0.09084 26 6D-1 0.00000 0.00000 0.22040 0.00000 0.00000 27 6D+2 0.00000 0.34901 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.16029 0.00000 29 3 C 1S 0.00000 -0.03818 0.01095 0.00000 0.00000 30 2S 0.00000 0.14977 -0.39294 0.00000 0.00000 31 3S 0.00000 2.39717 -0.43699 0.00000 0.00000 32 4PX 0.01378 0.00000 0.00000 0.01182 -0.08441 33 4PY 0.00000 -0.11531 -0.34761 0.00000 0.00000 34 4PZ 0.00000 0.03118 0.09121 0.00000 0.00000 35 5PX -0.08190 0.00000 0.00000 0.14570 -0.05603 36 5PY 0.00000 -0.55245 -0.96786 0.00000 0.00000 37 5PZ 0.00000 -1.06519 1.17074 0.00000 0.00000 38 6D 0 0.00000 0.09840 -0.12003 0.00000 0.00000 39 6D+1 -0.04328 0.00000 0.00000 -0.50707 0.35281 40 6D-1 0.00000 -0.54168 0.31882 0.00000 0.00000 41 6D+2 0.00000 -0.38194 0.20669 0.00000 0.00000 42 6D-2 -0.57482 0.00000 0.00000 -0.21905 -0.22318 43 4 C 1S 0.00000 -0.03818 -0.01095 0.00000 0.00000 44 2S 0.00000 0.14977 0.39294 0.00000 0.00000 45 3S 0.00000 2.39717 0.43699 0.00000 0.00000 46 4PX 0.01378 0.00000 0.00000 -0.01182 -0.08441 47 4PY 0.00000 0.11531 -0.34761 0.00000 0.00000 48 4PZ 0.00000 0.03118 -0.09121 0.00000 0.00000 49 5PX -0.08190 0.00000 0.00000 -0.14570 -0.05603 50 5PY 0.00000 0.55245 -0.96786 0.00000 0.00000 51 5PZ 0.00000 -1.06519 -1.17074 0.00000 0.00000 52 6D 0 0.00000 0.09840 0.12003 0.00000 0.00000 53 6D+1 -0.04328 0.00000 0.00000 0.50707 0.35281 54 6D-1 0.00000 0.54168 0.31882 0.00000 0.00000 55 6D+2 0.00000 -0.38194 -0.20669 0.00000 0.00000 56 6D-2 0.57482 0.00000 0.00000 -0.21905 0.22318 57 5 N 1S 0.00000 0.00712 0.00288 0.00000 0.00000 58 2S 0.00000 0.55848 0.51350 0.00000 0.00000 59 3S 0.00000 -0.90023 -0.56408 0.00000 0.00000 60 4PX -0.03971 0.00000 0.00000 -0.03958 0.05012 61 4PY 0.00000 -0.31155 -0.29302 0.00000 0.00000 62 4PZ 0.00000 -0.19248 -0.10223 0.00000 0.00000 63 5PX 0.20238 0.00000 0.00000 -0.39320 -0.02583 64 5PY 0.00000 -0.50832 1.17953 0.00000 0.00000 65 5PZ 0.00000 -1.16980 1.54850 0.00000 0.00000 66 6D 0 0.00000 -0.12090 0.18168 0.00000 0.00000 67 6D+1 0.10689 0.00000 0.00000 -0.38919 0.57292 68 6D-1 0.00000 0.14826 0.11016 0.00000 0.00000 69 6D+2 0.00000 -0.12885 0.18820 0.00000 0.00000 70 6D-2 -0.20837 0.00000 0.00000 0.58057 0.51653 71 6 N 1S 0.00000 0.00712 -0.00288 0.00000 0.00000 72 2S 0.00000 0.55848 -0.51350 0.00000 0.00000 73 3S 0.00000 -0.90023 0.56408 0.00000 0.00000 74 4PX -0.03971 0.00000 0.00000 0.03958 0.05012 75 4PY 0.00000 0.31155 -0.29302 0.00000 0.00000 76 4PZ 0.00000 -0.19248 0.10223 0.00000 0.00000 77 5PX 0.20238 0.00000 0.00000 0.39320 -0.02583 78 5PY 0.00000 0.50832 1.17953 0.00000 0.00000 79 5PZ 0.00000 -1.16980 -1.54850 0.00000 0.00000 80 6D 0 0.00000 -0.12090 -0.18168 0.00000 0.00000 81 6D+1 0.10689 0.00000 0.00000 0.38919 0.57292 82 6D-1 0.00000 -0.14826 0.11016 0.00000 0.00000 83 6D+2 0.00000 -0.12885 -0.18820 0.00000 0.00000 84 6D-2 0.20837 0.00000 0.00000 0.58057 -0.51653 85 7 H 1S 0.00000 0.28648 0.00000 0.00000 0.00000 86 2S 0.00000 0.19093 0.00000 0.00000 0.00000 87 3PX -0.34113 0.00000 0.00000 0.00000 0.03310 88 3PY 0.00000 0.00000 -0.59594 0.00000 0.00000 89 3PZ 0.00000 0.51709 0.00000 0.00000 0.00000 90 8 H 1S 0.00000 -0.11797 0.00000 0.00000 0.00000 91 2S 0.00000 -0.16371 0.00000 0.00000 0.00000 92 3PX -0.62694 0.00000 0.00000 0.00000 0.01644 93 3PY 0.00000 0.00000 -0.11189 0.00000 0.00000 94 3PZ 0.00000 -0.26539 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00257 0.26447 0.00000 0.00000 96 2S 0.00000 0.07743 0.40524 0.00000 0.00000 97 3PX 0.41818 0.00000 0.00000 0.24445 0.08765 98 3PY 0.00000 -0.03625 -0.27067 0.00000 0.00000 99 3PZ 0.00000 0.36875 -0.46548 0.00000 0.00000 100 10 H 1S 0.00000 0.00257 -0.26447 0.00000 0.00000 101 2S 0.00000 0.07743 -0.40524 0.00000 0.00000 102 3PX 0.41818 0.00000 0.00000 -0.24445 0.08765 103 3PY 0.00000 0.03625 -0.27067 0.00000 0.00000 104 3PZ 0.00000 0.36875 0.46548 0.00000 0.00000 91 92 93 94 95 (A1)--V (B2)--V (B1)--V (A1)--V (A1)--V Eigenvalues -- 2.51158 2.57249 2.67824 2.74661 2.80796 1 1 C 1S 0.00463 0.00000 0.00000 -0.01217 -0.02684 2 2S 0.05710 0.00000 0.00000 -0.39301 -0.29503 3 3S -0.79234 0.00000 0.00000 0.13377 -0.21524 4 4PX 0.00000 0.00000 0.08712 0.00000 0.00000 5 4PY 0.00000 -0.36705 0.00000 0.00000 0.00000 6 4PZ -0.89377 0.00000 0.00000 0.05616 -0.55600 7 5PX 0.00000 0.00000 0.22943 0.00000 0.00000 8 5PY 0.00000 0.82088 0.00000 0.00000 0.00000 9 5PZ -0.86075 0.00000 0.00000 0.73096 -0.09532 10 6D 0 0.23980 0.00000 0.00000 -0.07529 0.32240 11 6D+1 0.00000 0.00000 0.52196 0.00000 0.00000 12 6D-1 0.00000 -0.81037 0.00000 0.00000 0.00000 13 6D+2 0.25722 0.00000 0.00000 -0.02076 0.00401 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.01293 0.00000 0.00000 -0.06800 -0.09683 16 2S -0.00012 0.00000 0.00000 0.31588 -0.95812 17 3S -0.46707 0.00000 0.00000 3.87673 4.93091 18 4PX 0.00000 0.00000 0.00429 0.00000 0.00000 19 4PY 0.00000 0.14084 0.00000 0.00000 0.00000 20 4PZ 0.07707 0.00000 0.00000 0.94085 -0.22719 21 5PX 0.00000 0.00000 -0.12795 0.00000 0.00000 22 5PY 0.00000 0.12029 0.00000 0.00000 0.00000 23 5PZ 0.66200 0.00000 0.00000 -0.39782 -2.15932 24 6D 0 -0.01815 0.00000 0.00000 0.58358 -0.41007 25 6D+1 0.00000 0.00000 0.44612 0.00000 0.00000 26 6D-1 0.00000 -0.03219 0.00000 0.00000 0.00000 27 6D+2 0.16652 0.00000 0.00000 -0.52078 -0.73894 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S -0.01204 0.00752 0.00000 0.03521 0.04378 30 2S 0.09702 -0.07265 0.00000 0.33527 -0.27282 31 3S 0.71652 -1.11119 0.00000 -1.32802 -3.22895 32 4PX 0.00000 0.00000 0.13394 0.00000 0.00000 33 4PY 0.27553 0.36214 0.00000 0.29024 -0.25411 34 4PZ 0.44950 0.54185 0.00000 -0.09861 -0.43113 35 5PX 0.00000 0.00000 0.18193 0.00000 0.00000 36 5PY 0.05678 0.40227 0.00000 1.04191 1.36880 37 5PZ -0.06661 0.65080 0.00000 -0.17513 -0.27266 38 6D 0 -0.22692 -0.26205 0.00000 -0.46686 -0.49970 39 6D+1 0.00000 0.00000 -0.40466 0.00000 0.00000 40 6D-1 -0.05147 0.11357 0.00000 0.22585 -0.37808 41 6D+2 -0.21266 -0.04980 0.00000 -0.02190 0.27779 42 6D-2 0.00000 0.00000 -0.30972 0.00000 0.00000 43 4 C 1S -0.01204 -0.00752 0.00000 0.03521 0.04378 44 2S 0.09702 0.07265 0.00000 0.33527 -0.27282 45 3S 0.71652 1.11119 0.00000 -1.32802 -3.22895 46 4PX 0.00000 0.00000 0.13394 0.00000 0.00000 47 4PY -0.27553 0.36214 0.00000 -0.29024 0.25411 48 4PZ 0.44950 -0.54185 0.00000 -0.09861 -0.43113 49 5PX 0.00000 0.00000 0.18193 0.00000 0.00000 50 5PY -0.05678 0.40227 0.00000 -1.04191 -1.36880 51 5PZ -0.06661 -0.65080 0.00000 -0.17513 -0.27266 52 6D 0 -0.22692 0.26205 0.00000 -0.46686 -0.49970 53 6D+1 0.00000 0.00000 -0.40466 0.00000 0.00000 54 6D-1 0.05147 0.11357 0.00000 -0.22585 0.37808 55 6D+2 -0.21266 0.04980 0.00000 -0.02190 0.27779 56 6D-2 0.00000 0.00000 0.30972 0.00000 0.00000 57 5 N 1S -0.02783 -0.03559 0.00000 0.00368 -0.01778 58 2S -0.21369 -0.14929 0.00000 0.33881 0.02003 59 3S 1.09679 1.22211 0.00000 -0.28715 0.88787 60 4PX 0.00000 0.00000 -0.00148 0.00000 0.00000 61 4PY -0.07904 -0.19892 0.00000 0.03256 0.01421 62 4PZ 0.03607 -0.05128 0.00000 0.28024 0.21425 63 5PX 0.00000 0.00000 -0.41833 0.00000 0.00000 64 5PY -0.63017 -0.21579 0.00000 -0.11457 -0.60381 65 5PZ 0.05131 1.19507 0.00000 -0.31295 -0.01344 66 6D 0 0.20233 0.29564 0.00000 -0.11583 -0.02554 67 6D+1 0.00000 0.00000 -0.50375 0.00000 0.00000 68 6D-1 -0.08107 -0.15899 0.00000 0.15224 -0.01204 69 6D+2 -0.43432 -0.52689 0.00000 -0.03852 -0.17461 70 6D-2 0.00000 0.00000 0.50188 0.00000 0.00000 71 6 N 1S -0.02783 0.03559 0.00000 0.00368 -0.01778 72 2S -0.21369 0.14929 0.00000 0.33881 0.02003 73 3S 1.09679 -1.22211 0.00000 -0.28715 0.88787 74 4PX 0.00000 0.00000 -0.00148 0.00000 0.00000 75 4PY 0.07904 -0.19892 0.00000 -0.03256 -0.01421 76 4PZ 0.03607 0.05128 0.00000 0.28024 0.21425 77 5PX 0.00000 0.00000 -0.41833 0.00000 0.00000 78 5PY 0.63017 -0.21579 0.00000 0.11457 0.60381 79 5PZ 0.05131 -1.19507 0.00000 -0.31295 -0.01344 80 6D 0 0.20233 -0.29564 0.00000 -0.11583 -0.02554 81 6D+1 0.00000 0.00000 -0.50375 0.00000 0.00000 82 6D-1 0.08107 -0.15899 0.00000 -0.15224 0.01204 83 6D+2 -0.43432 0.52689 0.00000 -0.03852 -0.17461 84 6D-2 0.00000 0.00000 -0.50188 0.00000 0.00000 85 7 H 1S -0.62945 0.00000 0.00000 0.27580 -0.41159 86 2S -0.49036 0.00000 0.00000 0.30695 -0.09970 87 3PX 0.00000 0.00000 0.25612 0.00000 0.00000 88 3PY 0.00000 -0.52763 0.00000 0.00000 0.00000 89 3PZ -0.87984 0.00000 0.00000 0.18105 -0.44434 90 8 H 1S -0.11373 0.00000 0.00000 -1.28896 0.38563 91 2S -0.21645 0.00000 0.00000 -0.46918 0.50131 92 3PX 0.00000 0.00000 -0.25354 0.00000 0.00000 93 3PY 0.00000 -0.06843 0.00000 0.00000 0.00000 94 3PZ 0.01002 0.00000 0.00000 1.27877 -0.35653 95 9 H 1S -0.40587 -0.33517 0.00000 -0.31173 0.66569 96 2S -0.22289 -0.27407 0.00000 -0.22812 0.06282 97 3PX 0.00000 0.00000 0.20587 0.00000 0.00000 98 3PY 0.42506 0.39730 0.00000 0.12725 -0.84514 99 3PZ 0.38735 0.22573 0.00000 0.28208 0.03490 100 10 H 1S -0.40587 0.33517 0.00000 -0.31173 0.66569 101 2S -0.22289 0.27407 0.00000 -0.22812 0.06282 102 3PX 0.00000 0.00000 0.20587 0.00000 0.00000 103 3PY -0.42506 0.39730 0.00000 -0.12725 0.84514 104 3PZ 0.38735 -0.22573 0.00000 0.28208 0.03490 96 97 98 99 100 (A2)--V (B2)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 2.88872 2.89724 3.02272 3.06779 3.13412 1 1 C 1S 0.00000 0.00000 0.02419 0.00000 -0.02306 2 2S 0.00000 0.00000 -0.50553 0.00000 1.07873 3 3S 0.00000 0.00000 -1.74410 0.00000 2.74558 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.64952 0.00000 -0.08083 0.00000 6 4PZ 0.00000 0.00000 0.63772 0.00000 0.08404 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 1.03444 0.00000 0.11283 0.00000 9 5PZ 0.00000 0.00000 -0.14228 0.00000 0.40716 10 6D 0 0.00000 0.00000 -0.81689 0.00000 0.62628 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.07976 0.00000 0.14206 0.00000 13 6D+2 0.00000 0.00000 0.17160 0.00000 -0.21874 14 6D-2 0.74915 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 0.00000 -0.04348 0.00000 -0.02410 16 2S 0.00000 0.00000 -0.20683 0.00000 -0.31334 17 3S 0.00000 0.00000 2.17162 0.00000 -0.06490 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.22970 0.00000 0.18497 0.00000 20 4PZ 0.00000 0.00000 0.06990 0.00000 0.38539 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 -1.78165 0.00000 -0.80458 0.00000 23 5PZ 0.00000 0.00000 -1.05778 0.00000 0.15724 24 6D 0 0.00000 0.00000 -0.04521 0.00000 0.18924 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 -0.93862 0.00000 -0.99590 0.00000 27 6D+2 0.00000 0.00000 -0.31077 0.00000 -0.03029 28 6D-2 -0.41763 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.00000 -0.06706 0.02010 -0.01160 0.00523 30 2S 0.00000 -0.40091 -0.56692 -0.85068 -0.07821 31 3S 0.00000 2.26768 -2.41016 -0.55142 -0.05110 32 4PX -0.04019 0.00000 0.00000 0.00000 0.00000 33 4PY 0.00000 0.72157 0.00580 -0.17900 0.00463 34 4PZ 0.00000 -0.00375 0.43884 -0.20707 0.21641 35 5PX 0.00993 0.00000 0.00000 0.00000 0.00000 36 5PY 0.00000 -0.72741 0.53307 -0.38814 -0.24235 37 5PZ 0.00000 0.98902 0.59239 0.69604 0.22025 38 6D 0 0.00000 0.43835 -0.44486 0.59027 -0.32383 39 6D+1 0.44316 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00000 0.48918 -0.05309 -0.37448 -0.26879 41 6D+2 0.00000 -0.25374 0.11765 0.68947 -0.18261 42 6D-2 -0.22388 0.00000 0.00000 0.00000 0.00000 43 4 C 1S 0.00000 0.06706 0.02010 0.01160 0.00523 44 2S 0.00000 0.40091 -0.56692 0.85068 -0.07821 45 3S 0.00000 -2.26768 -2.41016 0.55142 -0.05110 46 4PX 0.04019 0.00000 0.00000 0.00000 0.00000 47 4PY 0.00000 0.72157 -0.00580 -0.17900 -0.00463 48 4PZ 0.00000 0.00375 0.43884 0.20707 0.21641 49 5PX -0.00993 0.00000 0.00000 0.00000 0.00000 50 5PY 0.00000 -0.72741 -0.53307 -0.38814 0.24235 51 5PZ 0.00000 -0.98902 0.59239 -0.69604 0.22025 52 6D 0 0.00000 -0.43835 -0.44486 -0.59027 -0.32383 53 6D+1 -0.44316 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.00000 0.48918 0.05309 -0.37448 0.26879 55 6D+2 0.00000 0.25374 0.11765 -0.68947 -0.18261 56 6D-2 -0.22388 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.00000 0.03061 -0.06459 -0.03389 0.03946 58 2S 0.00000 0.18591 -0.58926 -0.72395 0.60285 59 3S 0.00000 -1.21773 2.73670 1.29915 -1.49765 60 4PX -0.02410 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 -0.01225 -0.03306 0.02003 -0.05132 62 4PZ 0.00000 -0.23707 0.17673 -0.24863 0.10080 63 5PX -0.05876 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00000 0.92943 -0.44425 -0.09187 1.07516 65 5PZ 0.00000 0.52008 1.04954 0.61738 0.52310 66 6D 0 0.00000 -0.01964 0.68883 0.19709 0.45240 67 6D+1 0.68291 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 -0.14088 -0.13528 -0.13006 -0.36476 69 6D+2 0.00000 0.40365 -0.19817 -0.19362 0.61932 70 6D-2 0.47786 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 -0.03061 -0.06459 0.03389 0.03946 72 2S 0.00000 -0.18591 -0.58926 0.72395 0.60285 73 3S 0.00000 1.21773 2.73670 -1.29915 -1.49765 74 4PX 0.02410 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 -0.01225 0.03306 0.02003 0.05132 76 4PZ 0.00000 0.23707 0.17673 0.24863 0.10080 77 5PX 0.05876 0.00000 0.00000 0.00000 0.00000 78 5PY 0.00000 0.92943 0.44425 -0.09187 -1.07516 79 5PZ 0.00000 -0.52008 1.04954 -0.61738 0.52310 80 6D 0 0.00000 0.01964 0.68883 -0.19709 0.45240 81 6D+1 -0.68291 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 -0.14088 0.13528 -0.13006 0.36476 83 6D+2 0.00000 -0.40365 -0.19817 0.19362 0.61932 84 6D-2 0.47786 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 0.00000 1.10827 0.00000 -0.81130 86 2S 0.00000 0.00000 0.43890 0.00000 -0.18058 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 -0.11084 0.00000 0.10722 0.00000 89 3PZ 0.00000 0.00000 1.00842 0.00000 -0.59162 90 8 H 1S 0.00000 0.00000 -0.03520 0.00000 -0.26189 91 2S 0.00000 0.00000 0.10888 0.00000 -0.15723 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.59505 0.00000 0.56545 0.00000 94 3PZ 0.00000 0.00000 0.11119 0.00000 0.21552 95 9 H 1S 0.00000 -0.73233 0.19321 0.88302 -0.00806 96 2S 0.00000 -0.21562 0.00719 0.21876 -0.01627 97 3PX 0.01252 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.66270 -0.20620 -0.53277 -0.03533 99 3PZ 0.00000 0.02933 -0.00648 -0.58679 0.20277 100 10 H 1S 0.00000 0.73233 0.19321 -0.88302 -0.00806 101 2S 0.00000 0.21562 0.00719 -0.21876 -0.01627 102 3PX -0.01252 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.66270 0.20620 -0.53277 0.03533 104 3PZ 0.00000 -0.02933 -0.00648 0.58679 0.20277 101 102 103 104 (B2)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 3.21299 3.27569 3.30007 3.77174 1 1 C 1S 0.00000 0.01357 0.00000 -0.03859 2 2S 0.00000 -0.16479 0.00000 -0.07094 3 3S 0.00000 -0.23929 0.00000 0.15259 4 4PX 0.00000 0.00000 0.00000 0.00000 5 4PY 0.84431 0.00000 0.08733 0.00000 6 4PZ 0.00000 -0.55892 0.00000 0.11413 7 5PX 0.00000 0.00000 0.00000 0.00000 8 5PY 0.94801 0.00000 -0.01101 0.00000 9 5PZ 0.00000 -0.32418 0.00000 0.21761 10 6D 0 0.00000 0.99874 0.00000 -0.63609 11 6D+1 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.34728 0.00000 0.98439 0.00000 13 6D+2 0.00000 0.64328 0.00000 -0.58965 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 -0.01562 0.00000 -0.04774 16 2S 0.00000 0.46265 0.00000 -0.20161 17 3S 0.00000 1.47793 0.00000 1.86478 18 4PX 0.00000 0.00000 0.00000 0.00000 19 4PY -0.55801 0.00000 0.21272 0.00000 20 4PZ 0.00000 0.19204 0.00000 0.49420 21 5PX 0.00000 0.00000 0.00000 0.00000 22 5PY 0.21903 0.00000 -0.44309 0.00000 23 5PZ 0.00000 -0.21390 0.00000 -0.18836 24 6D 0 0.00000 0.99718 0.00000 1.57725 25 6D+1 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.50124 0.00000 0.21646 0.00000 27 6D+2 0.00000 0.16390 0.00000 0.54044 28 6D-2 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.00746 0.03681 0.01705 0.00983 30 2S -0.06289 -0.14096 -0.18164 0.06822 31 3S -0.51437 -1.40929 -0.43920 -0.93310 32 4PX 0.00000 0.00000 0.00000 0.00000 33 4PY -0.26804 -0.33271 0.05396 -0.29763 34 4PZ 0.24279 0.06095 0.56938 -0.08503 35 5PX 0.00000 0.00000 0.00000 0.00000 36 5PY -0.15551 0.09371 0.04406 0.26703 37 5PZ -0.07329 0.10008 0.83916 -0.23055 38 6D 0 -0.36761 0.35201 -0.43138 0.70559 39 6D+1 0.00000 0.00000 0.00000 0.00000 40 6D-1 -0.72842 -0.13508 0.41006 -1.07391 41 6D+2 -0.16207 0.64613 -0.13555 0.50753 42 6D-2 0.00000 0.00000 0.00000 0.00000 43 4 C 1S -0.00746 0.03681 -0.01705 0.00983 44 2S 0.06289 -0.14096 0.18164 0.06822 45 3S 0.51437 -1.40929 0.43920 -0.93310 46 4PX 0.00000 0.00000 0.00000 0.00000 47 4PY -0.26804 0.33271 0.05396 0.29763 48 4PZ -0.24279 0.06095 -0.56938 -0.08503 49 5PX 0.00000 0.00000 0.00000 0.00000 50 5PY -0.15551 -0.09371 0.04406 -0.26703 51 5PZ 0.07329 0.10008 -0.83916 -0.23055 52 6D 0 0.36761 0.35201 0.43138 0.70559 53 6D+1 0.00000 0.00000 0.00000 0.00000 54 6D-1 -0.72842 0.13508 0.41006 1.07391 55 6D+2 0.16207 0.64613 0.13555 0.50753 56 6D-2 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.02049 -0.02872 -0.03444 -0.00012 58 2S 0.25386 -0.12838 -0.48738 -0.41428 59 3S -0.87836 1.09265 1.38934 -0.20812 60 4PX 0.00000 0.00000 0.00000 0.00000 61 4PY 0.04457 -0.20651 0.26925 0.06273 62 4PZ 0.12051 -0.26667 0.21915 -0.07830 63 5PX 0.00000 0.00000 0.00000 0.00000 64 5PY 0.39711 -0.14502 0.22090 -0.25765 65 5PZ 0.69499 0.05775 0.63243 0.07657 66 6D 0 0.35466 0.28385 0.82949 -0.35827 67 6D+1 0.00000 0.00000 0.00000 0.00000 68 6D-1 -0.74845 0.56164 0.28803 -0.73715 69 6D+2 0.33505 -0.09437 0.22500 -0.10884 70 6D-2 0.00000 0.00000 0.00000 0.00000 71 6 N 1S -0.02049 -0.02872 0.03444 -0.00012 72 2S -0.25386 -0.12838 0.48738 -0.41428 73 3S 0.87836 1.09265 -1.38934 -0.20812 74 4PX 0.00000 0.00000 0.00000 0.00000 75 4PY 0.04457 0.20651 0.26925 -0.06273 76 4PZ -0.12051 -0.26667 -0.21915 -0.07830 77 5PX 0.00000 0.00000 0.00000 0.00000 78 5PY 0.39711 0.14502 0.22090 0.25765 79 5PZ -0.69499 0.05775 -0.63243 0.07657 80 6D 0 -0.35466 0.28385 -0.82949 -0.35827 81 6D+1 0.00000 0.00000 0.00000 0.00000 82 6D-1 -0.74845 -0.56164 0.28803 0.73715 83 6D+2 -0.33505 -0.09437 -0.22500 -0.10884 84 6D-2 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 -0.79626 0.00000 0.39764 86 2S 0.00000 -0.14176 0.00000 0.07697 87 3PX 0.00000 0.00000 0.00000 0.00000 88 3PY -0.01006 0.00000 0.55108 0.00000 89 3PZ 0.00000 -0.53262 0.00000 0.20773 90 8 H 1S 0.00000 -0.93456 0.00000 -1.27918 91 2S 0.00000 -0.12230 0.00000 -0.09109 92 3PX 0.00000 0.00000 0.00000 0.00000 93 3PY -0.17499 0.00000 -0.13900 0.00000 94 3PZ 0.00000 0.64985 0.00000 0.75960 95 9 H 1S 0.33333 0.68170 -0.38036 0.89853 96 2S 0.09982 0.17822 -0.12506 0.04900 97 3PX 0.00000 0.00000 0.00000 0.00000 98 3PY -0.32542 -0.31555 0.23944 -0.47246 99 3PZ 0.23559 -0.46650 0.03682 -0.25600 100 10 H 1S -0.33333 0.68170 0.38036 0.89853 101 2S -0.09982 0.17822 0.12506 0.04900 102 3PX 0.00000 0.00000 0.00000 0.00000 103 3PY -0.32542 0.31555 0.23944 0.47246 104 3PZ -0.23559 -0.46650 -0.03682 -0.25600 Alpha Density Matrix: 1 2 3 4 5 1 1 C 1S 1.03030 2 2S -0.05818 0.16222 3 3S -0.04634 0.09411 0.06128 4 4PX 0.00000 0.00000 0.00000 0.13364 5 4PY 0.00000 0.00000 0.00000 0.00000 0.19798 6 4PZ 0.00201 0.00050 -0.01165 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.09171 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.01640 9 5PZ -0.00072 0.00414 0.00200 0.00000 0.00000 10 6D 0 -0.00028 0.00164 0.00039 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00979 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.02003 13 6D+2 0.00213 -0.00605 -0.00299 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S -0.00157 0.00398 0.00481 0.00000 0.00000 16 2S 0.00432 -0.00921 -0.00908 0.00000 0.00000 17 3S -0.01542 0.01610 0.00648 0.00000 0.00000 18 4PX 0.00000 0.00000 0.00000 -0.05996 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 -0.01454 20 4PZ -0.00385 0.00965 0.01475 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 -0.05956 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 -0.02146 23 5PZ 0.01137 -0.01576 -0.00514 0.00000 0.00000 24 6D 0 0.00052 -0.00142 -0.00170 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00150 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00182 27 6D+2 0.00085 -0.00162 -0.00106 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S -0.00165 0.00328 0.00754 0.00000 0.00544 30 2S 0.00294 -0.00608 -0.01243 0.00000 -0.01281 31 3S 0.01805 -0.02841 -0.01696 0.00000 -0.00888 32 4PX 0.00000 0.00000 0.00000 -0.00364 0.00000 33 4PY -0.00229 0.00708 0.01404 0.00000 0.00668 34 4PZ -0.00623 0.01558 0.02390 0.00000 0.02317 35 5PX 0.00000 0.00000 0.00000 -0.00737 0.00000 36 5PY -0.01297 0.02148 0.01528 0.00000 0.01176 37 5PZ -0.00785 0.01649 0.01296 0.00000 0.02368 38 6D 0 0.00080 -0.00170 -0.00269 0.00000 -0.00137 39 6D+1 0.00000 0.00000 0.00000 -0.00973 0.00000 40 6D-1 -0.00253 0.00619 0.00373 0.00000 0.00932 41 6D+2 -0.00030 0.00021 0.00012 0.00000 -0.00067 42 6D-2 0.00000 0.00000 0.00000 0.00261 0.00000 43 4 C 1S -0.00165 0.00328 0.00754 0.00000 -0.00544 44 2S 0.00294 -0.00608 -0.01243 0.00000 0.01281 45 3S 0.01805 -0.02841 -0.01696 0.00000 0.00888 46 4PX 0.00000 0.00000 0.00000 -0.00364 0.00000 47 4PY 0.00229 -0.00708 -0.01404 0.00000 0.00668 48 4PZ -0.00623 0.01558 0.02390 0.00000 -0.02317 49 5PX 0.00000 0.00000 0.00000 -0.00737 0.00000 50 5PY 0.01297 -0.02148 -0.01528 0.00000 0.01176 51 5PZ -0.00785 0.01649 0.01296 0.00000 -0.02368 52 6D 0 0.00080 -0.00170 -0.00269 0.00000 0.00137 53 6D+1 0.00000 0.00000 0.00000 -0.00973 0.00000 54 6D-1 0.00253 -0.00619 -0.00373 0.00000 0.00932 55 6D+2 -0.00030 0.00021 0.00012 0.00000 0.00067 56 6D-2 0.00000 0.00000 0.00000 -0.00261 0.00000 57 5 N 1S 0.00635 -0.01009 0.00405 0.00000 -0.02578 58 2S -0.01059 0.01658 -0.00571 0.00000 0.05052 59 3S -0.00938 0.00434 -0.01237 0.00000 0.04985 60 4PX 0.00000 0.00000 0.00000 0.10299 0.00000 61 4PY 0.03612 -0.08331 -0.04469 0.00000 -0.13184 62 4PZ 0.01468 -0.02941 -0.02950 0.00000 -0.06185 63 5PX 0.00000 0.00000 0.00000 0.07386 0.00000 64 5PY 0.02208 -0.04754 -0.02540 0.00000 -0.08443 65 5PZ -0.00019 0.00195 -0.00448 0.00000 -0.02105 66 6D 0 0.00147 -0.00373 -0.00292 0.00000 -0.00399 67 6D+1 0.00000 0.00000 0.00000 -0.00050 0.00000 68 6D-1 -0.00196 0.00379 0.00294 0.00000 0.00512 69 6D+2 0.00332 -0.00667 -0.00349 0.00000 -0.00710 70 6D-2 0.00000 0.00000 0.00000 -0.00918 0.00000 71 6 N 1S 0.00635 -0.01009 0.00405 0.00000 0.02578 72 2S -0.01059 0.01658 -0.00571 0.00000 -0.05052 73 3S -0.00938 0.00434 -0.01237 0.00000 -0.04985 74 4PX 0.00000 0.00000 0.00000 0.10299 0.00000 75 4PY -0.03612 0.08331 0.04469 0.00000 -0.13184 76 4PZ 0.01468 -0.02941 -0.02950 0.00000 0.06185 77 5PX 0.00000 0.00000 0.00000 0.07386 0.00000 78 5PY -0.02208 0.04754 0.02540 0.00000 -0.08443 79 5PZ -0.00019 0.00195 -0.00448 0.00000 0.02105 80 6D 0 0.00147 -0.00373 -0.00292 0.00000 0.00399 81 6D+1 0.00000 0.00000 0.00000 -0.00050 0.00000 82 6D-1 0.00196 -0.00379 -0.00294 0.00000 0.00512 83 6D+2 0.00332 -0.00667 -0.00349 0.00000 0.00710 84 6D-2 0.00000 0.00000 0.00000 0.00918 0.00000 85 7 H 1S -0.04263 0.08815 0.05916 0.00000 0.00000 86 2S -0.00653 0.01580 0.01079 0.00000 0.00000 87 3PX 0.00000 0.00000 0.00000 0.00426 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00000 0.00456 89 3PZ -0.00528 0.01010 0.00658 0.00000 0.00000 90 8 H 1S -0.00192 0.00456 0.00647 0.00000 0.00000 91 2S -0.00466 0.00824 0.00462 0.00000 0.00000 92 3PX 0.00000 0.00000 0.00000 -0.00241 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 -0.00061 94 3PZ -0.00006 -0.00007 -0.00044 0.00000 0.00000 95 9 H 1S -0.00428 0.01297 0.01516 0.00000 0.02059 96 2S 0.00094 0.00106 0.00330 0.00000 0.01124 97 3PX 0.00000 0.00000 0.00000 -0.00028 0.00000 98 3PY 0.00015 -0.00019 -0.00053 0.00000 0.00032 99 3PZ 0.00021 -0.00055 -0.00025 0.00000 -0.00079 100 10 H 1S -0.00428 0.01297 0.01516 0.00000 -0.02059 101 2S 0.00094 0.00106 0.00330 0.00000 -0.01124 102 3PX 0.00000 0.00000 0.00000 -0.00028 0.00000 103 3PY -0.00015 0.00019 0.00053 0.00000 0.00032 104 3PZ 0.00021 -0.00055 -0.00025 0.00000 0.00079 6 7 8 9 10 6 4PZ 0.20750 7 5PX 0.00000 0.06449 8 5PY 0.00000 0.00000 0.00499 9 5PZ 0.07617 0.00000 0.00000 0.03389 10 6D 0 -0.00921 0.00000 0.00000 -0.00622 0.00267 11 6D+1 0.00000 0.00639 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00001 0.00000 0.00000 13 6D+2 -0.01098 0.00000 0.00000 -0.00585 0.00183 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00449 0.00000 0.00000 0.00291 0.00089 16 2S -0.00833 0.00000 0.00000 -0.00415 -0.00197 17 3S -0.01398 0.00000 0.00000 -0.00121 -0.00298 18 4PX 0.00000 -0.05572 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00378 0.00000 0.00000 20 4PZ 0.01188 0.00000 0.00000 0.00882 0.00077 21 5PX 0.00000 -0.05152 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00606 0.00000 0.00000 23 5PZ 0.00395 0.00000 0.00000 0.00339 -0.00067 24 6D 0 -0.00227 0.00000 0.00000 -0.00151 0.00069 25 6D+1 0.00000 0.00192 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00050 0.00000 0.00000 27 6D+2 -0.00145 0.00000 0.00000 -0.00040 0.00025 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.00488 0.00000 0.00076 0.01065 -0.00156 30 2S -0.01349 0.00000 -0.00384 -0.02015 0.00403 31 3S -0.02085 0.00000 -0.00431 -0.01439 0.00095 32 4PX 0.00000 -0.01309 0.00000 0.00000 0.00000 33 4PY 0.00520 0.00000 0.00451 0.00345 -0.00127 34 4PZ 0.01965 0.00000 0.01394 0.02193 -0.00934 35 5PX 0.00000 -0.01151 0.00000 0.00000 0.00000 36 5PY 0.00429 0.00000 0.00341 0.00301 -0.00041 37 5PZ 0.01711 0.00000 0.00132 0.00852 -0.00180 38 6D 0 0.00058 0.00000 -0.00079 -0.00107 0.00045 39 6D+1 0.00000 -0.00681 0.00000 0.00000 0.00000 40 6D-1 0.00754 0.00000 -0.00031 0.00213 0.00054 41 6D+2 -0.00101 0.00000 -0.00017 -0.00023 0.00009 42 6D-2 0.00000 0.00276 0.00000 0.00000 0.00000 43 4 C 1S 0.00488 0.00000 -0.00076 0.01065 -0.00156 44 2S -0.01349 0.00000 0.00384 -0.02015 0.00403 45 3S -0.02085 0.00000 0.00431 -0.01439 0.00095 46 4PX 0.00000 -0.01309 0.00000 0.00000 0.00000 47 4PY -0.00520 0.00000 0.00451 -0.00345 0.00127 48 4PZ 0.01965 0.00000 -0.01394 0.02193 -0.00934 49 5PX 0.00000 -0.01151 0.00000 0.00000 0.00000 50 5PY -0.00429 0.00000 0.00341 -0.00301 0.00041 51 5PZ 0.01711 0.00000 -0.00132 0.00852 -0.00180 52 6D 0 0.00058 0.00000 0.00079 -0.00107 0.00045 53 6D+1 0.00000 -0.00681 0.00000 0.00000 0.00000 54 6D-1 -0.00754 0.00000 -0.00031 -0.00213 -0.00054 55 6D+2 -0.00101 0.00000 0.00017 -0.00023 0.00009 56 6D-2 0.00000 -0.00276 0.00000 0.00000 0.00000 57 5 N 1S -0.01468 0.00000 -0.00346 -0.00386 0.00391 58 2S 0.02958 0.00000 0.01000 0.01150 -0.00807 59 3S 0.02732 0.00000 0.01072 0.01324 -0.01074 60 4PX 0.00000 0.06711 0.00000 0.00000 0.00000 61 4PY -0.07982 0.00000 0.00452 -0.02276 -0.00604 62 4PZ -0.02585 0.00000 -0.02168 -0.03352 0.01526 63 5PX 0.00000 0.04898 0.00000 0.00000 0.00000 64 5PY -0.03632 0.00000 0.00605 -0.00589 -0.00669 65 5PZ -0.01067 0.00000 -0.01232 -0.01820 0.01040 66 6D 0 -0.00755 0.00000 -0.00083 -0.00431 0.00090 67 6D+1 0.00000 -0.00090 0.00000 0.00000 0.00000 68 6D-1 -0.00175 0.00000 0.00142 0.00028 -0.00049 69 6D+2 -0.00620 0.00000 -0.00011 -0.00212 -0.00008 70 6D-2 0.00000 -0.00616 0.00000 0.00000 0.00000 71 6 N 1S -0.01468 0.00000 0.00346 -0.00386 0.00391 72 2S 0.02958 0.00000 -0.01000 0.01150 -0.00807 73 3S 0.02732 0.00000 -0.01072 0.01324 -0.01074 74 4PX 0.00000 0.06711 0.00000 0.00000 0.00000 75 4PY 0.07982 0.00000 0.00452 0.02276 0.00604 76 4PZ -0.02585 0.00000 0.02168 -0.03352 0.01526 77 5PX 0.00000 0.04898 0.00000 0.00000 0.00000 78 5PY 0.03632 0.00000 0.00605 0.00589 0.00669 79 5PZ -0.01067 0.00000 0.01232 -0.01820 0.01040 80 6D 0 -0.00755 0.00000 0.00083 -0.00431 0.00090 81 6D+1 0.00000 -0.00090 0.00000 0.00000 0.00000 82 6D-1 0.00175 0.00000 0.00142 -0.00028 0.00049 83 6D+2 -0.00620 0.00000 0.00011 -0.00212 -0.00008 84 6D-2 0.00000 0.00616 0.00000 0.00000 0.00000 85 7 H 1S -0.17131 0.00000 0.00000 -0.06522 0.01191 86 2S -0.05046 0.00000 0.00000 -0.01997 0.00400 87 3PX 0.00000 0.00291 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 89 3PZ -0.01253 0.00000 0.00000 -0.00421 0.00049 90 8 H 1S 0.00395 0.00000 0.00000 0.00240 0.00135 91 2S -0.00033 0.00000 0.00000 -0.00225 0.00285 92 3PX 0.00000 -0.00217 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 -0.00009 0.00000 0.00000 94 3PZ -0.00061 0.00000 0.00000 -0.00048 0.00013 95 9 H 1S 0.01216 0.00000 0.00595 0.00212 -0.00178 96 2S 0.01035 0.00000 0.00201 0.00408 -0.00114 97 3PX 0.00000 -0.00056 0.00000 0.00000 0.00000 98 3PY 0.00057 0.00000 -0.00053 0.00044 0.00023 99 3PZ -0.00012 0.00000 0.00006 0.00046 -0.00016 100 10 H 1S 0.01216 0.00000 -0.00595 0.00212 -0.00178 101 2S 0.01035 0.00000 -0.00201 0.00408 -0.00114 102 3PX 0.00000 -0.00056 0.00000 0.00000 0.00000 103 3PY -0.00057 0.00000 -0.00053 -0.00044 -0.00023 104 3PZ -0.00012 0.00000 -0.00006 0.00046 -0.00016 11 12 13 14 15 11 6D+1 0.00079 12 6D-1 0.00000 0.00312 13 6D+2 0.00000 0.00000 0.00177 14 6D-2 0.00000 0.00000 0.00000 0.00171 15 2 C 1S 0.00000 0.00000 0.00038 0.00000 1.03155 16 2S 0.00000 0.00000 -0.00113 0.00000 -0.05404 17 3S 0.00000 0.00000 -0.00316 0.00000 -0.07026 18 4PX -0.00129 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 -0.00278 0.00000 0.00000 0.00000 20 4PZ 0.00000 0.00000 0.00040 0.00000 0.00114 21 5PX -0.00210 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 -0.00540 0.00000 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00051 0.00000 0.00833 24 6D 0 0.00000 0.00000 0.00038 0.00000 0.00013 25 6D+1 -0.00008 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 -0.00028 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00016 0.00000 0.00216 28 6D-2 0.00000 0.00000 0.00000 0.00098 0.00000 29 3 C 1S 0.00000 -0.00107 -0.00155 0.00000 0.00819 30 2S 0.00000 0.00250 0.00339 0.00000 -0.01682 31 3S 0.00000 0.00205 0.00305 0.00000 0.00104 32 4PX 0.00199 0.00000 0.00000 0.01005 0.00000 33 4PY 0.00000 -0.00193 0.00052 0.00000 0.03232 34 4PZ 0.00000 -0.00627 -0.00528 0.00000 -0.01944 35 5PX 0.00083 0.00000 0.00000 0.00745 0.00000 36 5PY 0.00000 -0.00069 -0.00086 0.00000 0.00383 37 5PZ 0.00000 0.00183 -0.00161 0.00000 -0.00367 38 6D 0 0.00000 0.00068 0.00015 0.00000 0.00103 39 6D+1 -0.00069 0.00000 0.00000 -0.00108 0.00000 40 6D-1 0.00000 0.00128 0.00003 0.00000 0.00427 41 6D+2 0.00000 0.00008 0.00002 0.00000 0.00232 42 6D-2 -0.00002 0.00000 0.00000 -0.00013 0.00000 43 4 C 1S 0.00000 0.00107 -0.00155 0.00000 0.00819 44 2S 0.00000 -0.00250 0.00339 0.00000 -0.01682 45 3S 0.00000 -0.00205 0.00305 0.00000 0.00104 46 4PX 0.00199 0.00000 0.00000 -0.01005 0.00000 47 4PY 0.00000 -0.00193 -0.00052 0.00000 -0.03232 48 4PZ 0.00000 0.00627 -0.00528 0.00000 -0.01944 49 5PX 0.00083 0.00000 0.00000 -0.00745 0.00000 50 5PY 0.00000 -0.00069 0.00086 0.00000 -0.00383 51 5PZ 0.00000 -0.00183 -0.00161 0.00000 -0.00367 52 6D 0 0.00000 -0.00068 0.00015 0.00000 0.00103 53 6D+1 -0.00069 0.00000 0.00000 0.00108 0.00000 54 6D-1 0.00000 0.00128 -0.00003 0.00000 -0.00427 55 6D+2 0.00000 -0.00008 0.00002 0.00000 0.00232 56 6D-2 0.00002 0.00000 0.00000 -0.00013 0.00000 57 5 N 1S 0.00000 -0.00430 0.00435 0.00000 -0.00038 58 2S 0.00000 0.00734 -0.00832 0.00000 0.00133 59 3S 0.00000 0.00653 -0.00952 0.00000 -0.00490 60 4PX 0.00830 0.00000 0.00000 0.01324 0.00000 61 4PY 0.00000 -0.01873 0.00132 0.00000 -0.00530 62 4PZ 0.00000 0.00356 0.01092 0.00000 0.00797 63 5PX 0.00577 0.00000 0.00000 0.01051 0.00000 64 5PY 0.00000 -0.01306 -0.00165 0.00000 -0.00486 65 5PZ 0.00000 0.00343 0.00665 0.00000 0.00565 66 6D 0 0.00000 0.00011 0.00086 0.00000 0.00002 67 6D+1 0.00008 0.00000 0.00000 0.00076 0.00000 68 6D-1 0.00000 0.00000 -0.00037 0.00000 0.00068 69 6D+2 0.00000 -0.00088 0.00038 0.00000 -0.00048 70 6D-2 -0.00070 0.00000 0.00000 -0.00054 0.00000 71 6 N 1S 0.00000 0.00430 0.00435 0.00000 -0.00038 72 2S 0.00000 -0.00734 -0.00832 0.00000 0.00133 73 3S 0.00000 -0.00653 -0.00952 0.00000 -0.00490 74 4PX 0.00830 0.00000 0.00000 -0.01324 0.00000 75 4PY 0.00000 -0.01873 -0.00132 0.00000 0.00530 76 4PZ 0.00000 -0.00356 0.01092 0.00000 0.00797 77 5PX 0.00577 0.00000 0.00000 -0.01051 0.00000 78 5PY 0.00000 -0.01306 0.00165 0.00000 0.00486 79 5PZ 0.00000 -0.00343 0.00665 0.00000 0.00565 80 6D 0 0.00000 -0.00011 0.00086 0.00000 0.00002 81 6D+1 0.00008 0.00000 0.00000 -0.00076 0.00000 82 6D-1 0.00000 0.00000 0.00037 0.00000 -0.00068 83 6D+2 0.00000 0.00088 0.00038 0.00000 -0.00048 84 6D-2 0.00070 0.00000 0.00000 -0.00054 0.00000 85 7 H 1S 0.00000 0.00000 0.00786 0.00000 0.00038 86 2S 0.00000 0.00000 0.00294 0.00000 0.00070 87 3PX 0.00031 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00066 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00017 0.00000 -0.00015 90 8 H 1S 0.00000 0.00000 0.00060 0.00000 -0.04069 91 2S 0.00000 0.00000 0.00131 0.00000 -0.00666 92 3PX -0.00007 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00003 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00008 0.00000 0.00568 95 9 H 1S 0.00000 -0.00055 0.00018 0.00000 0.00869 96 2S 0.00000 0.00022 -0.00034 0.00000 0.00531 97 3PX 0.00006 0.00000 0.00000 0.00033 0.00000 98 3PY 0.00000 0.00027 0.00000 0.00000 0.00030 99 3PZ 0.00000 -0.00021 -0.00012 0.00000 -0.00067 100 10 H 1S 0.00000 0.00055 0.00018 0.00000 0.00869 101 2S 0.00000 -0.00022 -0.00034 0.00000 0.00531 102 3PX 0.00006 0.00000 0.00000 -0.00033 0.00000 103 3PY 0.00000 0.00027 0.00000 0.00000 -0.00030 104 3PZ 0.00000 0.00021 -0.00012 0.00000 -0.00067 16 17 18 19 20 16 2S 0.14279 17 3S 0.11736 0.10977 18 4PX 0.00000 0.00000 0.16263 19 4PY 0.00000 0.00000 0.00000 0.20460 20 4PZ -0.00561 0.00270 0.00000 0.00000 0.19376 21 5PX 0.00000 0.00000 0.12589 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.08885 0.00000 23 5PZ -0.01232 -0.01104 0.00000 0.00000 0.06785 24 6D 0 0.00063 0.00178 0.00000 0.00000 0.00894 25 6D+1 0.00000 0.00000 -0.00901 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 -0.01642 0.00000 27 6D+2 -0.00501 -0.00286 0.00000 0.00000 0.00702 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S -0.01621 -0.00286 0.00000 -0.03256 0.01892 30 2S 0.03100 0.00484 0.00000 0.06854 -0.04139 31 3S 0.00411 -0.01472 0.00000 0.04546 -0.03156 32 4PX 0.00000 0.00000 0.10024 0.00000 0.00000 33 4PY -0.06551 -0.06545 0.00000 -0.11521 0.06826 34 4PZ 0.03886 0.02942 0.00000 0.07533 -0.03587 35 5PX 0.00000 0.00000 0.06336 0.00000 0.00000 36 5PY -0.01183 -0.00902 0.00000 -0.04546 0.02139 37 5PZ 0.00700 0.00318 0.00000 0.00156 -0.00287 38 6D 0 -0.00225 -0.00145 0.00000 0.00205 0.00947 39 6D+1 0.00000 0.00000 0.00559 0.00000 0.00000 40 6D-1 -0.00851 -0.00800 0.00000 -0.01117 0.00041 41 6D+2 -0.00391 -0.00235 0.00000 -0.00079 0.00635 42 6D-2 0.00000 0.00000 -0.01022 0.00000 0.00000 43 4 C 1S -0.01621 -0.00286 0.00000 0.03256 0.01892 44 2S 0.03100 0.00484 0.00000 -0.06854 -0.04139 45 3S 0.00411 -0.01472 0.00000 -0.04546 -0.03156 46 4PX 0.00000 0.00000 0.10024 0.00000 0.00000 47 4PY 0.06551 0.06545 0.00000 -0.11521 -0.06826 48 4PZ 0.03886 0.02942 0.00000 -0.07533 -0.03587 49 5PX 0.00000 0.00000 0.06336 0.00000 0.00000 50 5PY 0.01183 0.00902 0.00000 -0.04546 -0.02139 51 5PZ 0.00700 0.00318 0.00000 -0.00156 -0.00287 52 6D 0 -0.00225 -0.00145 0.00000 -0.00205 0.00947 53 6D+1 0.00000 0.00000 0.00559 0.00000 0.00000 54 6D-1 0.00851 0.00800 0.00000 -0.01117 -0.00041 55 6D+2 -0.00391 -0.00235 0.00000 0.00079 0.00635 56 6D-2 0.00000 0.00000 0.01022 0.00000 0.00000 57 5 N 1S 0.00051 -0.00765 0.00000 0.00104 -0.00261 58 2S -0.00139 0.01075 0.00000 -0.00272 0.00622 59 3S 0.00905 0.02037 0.00000 -0.00761 0.00549 60 4PX 0.00000 0.00000 -0.01308 0.00000 0.00000 61 4PY 0.01224 0.00927 0.00000 0.01899 -0.01186 62 4PZ -0.01806 -0.03173 0.00000 -0.02223 0.02227 63 5PX 0.00000 0.00000 -0.01722 0.00000 0.00000 64 5PY 0.01203 0.01273 0.00000 0.02469 -0.01176 65 5PZ -0.01343 -0.02014 0.00000 -0.02032 0.02264 66 6D 0 -0.00008 -0.00126 0.00000 -0.00036 -0.00088 67 6D+1 0.00000 0.00000 0.00546 0.00000 0.00000 68 6D-1 -0.00140 -0.00040 0.00000 -0.00312 0.00080 69 6D+2 0.00098 0.00033 0.00000 0.00102 -0.00069 70 6D-2 0.00000 0.00000 0.00287 0.00000 0.00000 71 6 N 1S 0.00051 -0.00765 0.00000 -0.00104 -0.00261 72 2S -0.00139 0.01075 0.00000 0.00272 0.00622 73 3S 0.00905 0.02037 0.00000 0.00761 0.00549 74 4PX 0.00000 0.00000 -0.01308 0.00000 0.00000 75 4PY -0.01224 -0.00927 0.00000 0.01899 0.01186 76 4PZ -0.01806 -0.03173 0.00000 0.02223 0.02227 77 5PX 0.00000 0.00000 -0.01722 0.00000 0.00000 78 5PY -0.01203 -0.01273 0.00000 0.02469 0.01176 79 5PZ -0.01343 -0.02014 0.00000 0.02032 0.02264 80 6D 0 -0.00008 -0.00126 0.00000 0.00036 -0.00088 81 6D+1 0.00000 0.00000 0.00546 0.00000 0.00000 82 6D-1 0.00140 0.00040 0.00000 -0.00312 -0.00080 83 6D+2 0.00098 0.00033 0.00000 -0.00102 -0.00069 84 6D-2 0.00000 0.00000 -0.00287 0.00000 0.00000 85 7 H 1S -0.00253 0.01428 0.00000 0.00000 0.00211 86 2S -0.00163 0.00294 0.00000 0.00000 0.00336 87 3PX 0.00000 0.00000 -0.00184 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 -0.00087 0.00000 89 3PZ 0.00009 0.00212 0.00000 0.00000 0.00008 90 8 H 1S 0.07560 0.06930 0.00000 0.00000 0.16666 91 2S 0.01296 0.01379 0.00000 0.00000 0.06194 92 3PX 0.00000 0.00000 0.00587 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00484 0.00000 94 3PZ -0.00982 -0.00844 0.00000 0.00000 -0.01105 95 9 H 1S -0.01882 -0.03708 0.00000 -0.03157 0.00699 96 2S -0.00989 -0.01449 0.00000 -0.02193 -0.00183 97 3PX 0.00000 0.00000 0.00354 0.00000 0.00000 98 3PY -0.00067 0.00115 0.00000 -0.00203 0.00071 99 3PZ 0.00131 0.00192 0.00000 0.00164 -0.00250 100 10 H 1S -0.01882 -0.03708 0.00000 0.03157 0.00699 101 2S -0.00989 -0.01449 0.00000 0.02193 -0.00183 102 3PX 0.00000 0.00000 0.00354 0.00000 0.00000 103 3PY 0.00067 -0.00115 0.00000 -0.00203 -0.00071 104 3PZ 0.00131 0.00192 0.00000 -0.00164 -0.00250 21 22 23 24 25 21 5PX 0.09900 22 5PY 0.00000 0.05255 23 5PZ 0.00000 0.00000 0.02767 24 6D 0 0.00000 0.00000 0.00284 0.00112 25 6D+1 -0.00676 0.00000 0.00000 0.00000 0.00053 26 6D-1 0.00000 -0.00591 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00285 0.00074 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.00000 -0.00310 0.00732 0.00104 0.00000 30 2S 0.00000 0.01138 -0.01455 -0.00258 0.00000 31 3S 0.00000 0.00406 -0.00539 -0.00322 0.00000 32 4PX 0.07367 0.00000 0.00000 0.00000 -0.00610 33 4PY 0.00000 -0.05050 0.03270 -0.00150 0.00000 34 4PZ 0.00000 0.04308 -0.01371 -0.00854 0.00000 35 5PX 0.04716 0.00000 0.00000 0.00000 -0.00377 36 5PY 0.00000 -0.01796 0.00677 -0.00042 0.00000 37 5PZ 0.00000 -0.00603 -0.00253 -0.00255 0.00000 38 6D 0 0.00000 0.00002 0.00359 0.00106 0.00000 39 6D+1 0.00523 0.00000 0.00000 0.00000 -0.00018 40 6D-1 0.00000 -0.00762 -0.00012 -0.00033 0.00000 41 6D+2 0.00000 0.00003 0.00249 0.00049 0.00000 42 6D-2 -0.00777 0.00000 0.00000 0.00000 0.00059 43 4 C 1S 0.00000 0.00310 0.00732 0.00104 0.00000 44 2S 0.00000 -0.01138 -0.01455 -0.00258 0.00000 45 3S 0.00000 -0.00406 -0.00539 -0.00322 0.00000 46 4PX 0.07367 0.00000 0.00000 0.00000 -0.00610 47 4PY 0.00000 -0.05050 -0.03270 0.00150 0.00000 48 4PZ 0.00000 -0.04308 -0.01371 -0.00854 0.00000 49 5PX 0.04716 0.00000 0.00000 0.00000 -0.00377 50 5PY 0.00000 -0.01796 -0.00677 0.00042 0.00000 51 5PZ 0.00000 0.00603 -0.00253 -0.00255 0.00000 52 6D 0 0.00000 -0.00002 0.00359 0.00106 0.00000 53 6D+1 0.00523 0.00000 0.00000 0.00000 -0.00018 54 6D-1 0.00000 -0.00762 0.00012 0.00033 0.00000 55 6D+2 0.00000 -0.00003 0.00249 0.00049 0.00000 56 6D-2 0.00777 0.00000 0.00000 0.00000 -0.00059 57 5 N 1S 0.00000 -0.00166 0.00062 -0.00108 0.00000 58 2S 0.00000 0.00714 0.00378 0.00200 0.00000 59 3S 0.00000 0.00747 0.00517 0.00176 0.00000 60 4PX -0.02170 0.00000 0.00000 0.00000 -0.00088 61 4PY 0.00000 0.04640 0.00935 0.00051 0.00000 62 4PZ 0.00000 -0.03510 0.00821 0.00634 0.00000 63 5PX -0.02129 0.00000 0.00000 0.00000 -0.00015 64 5PY 0.00000 0.04126 0.00405 -0.00040 0.00000 65 5PZ 0.00000 -0.02673 0.00545 0.00365 0.00000 66 6D 0 0.00000 -0.00103 0.00008 0.00034 0.00000 67 6D+1 0.00405 0.00000 0.00000 0.00000 -0.00033 68 6D-1 0.00000 -0.00016 0.00028 -0.00027 0.00000 69 6D+2 0.00000 0.00186 0.00065 0.00009 0.00000 70 6D-2 0.00318 0.00000 0.00000 0.00000 -0.00003 71 6 N 1S 0.00000 0.00166 0.00062 -0.00108 0.00000 72 2S 0.00000 -0.00714 0.00378 0.00200 0.00000 73 3S 0.00000 -0.00747 0.00517 0.00176 0.00000 74 4PX -0.02170 0.00000 0.00000 0.00000 -0.00088 75 4PY 0.00000 0.04640 -0.00935 -0.00051 0.00000 76 4PZ 0.00000 0.03510 0.00821 0.00634 0.00000 77 5PX -0.02129 0.00000 0.00000 0.00000 -0.00015 78 5PY 0.00000 0.04126 -0.00405 0.00040 0.00000 79 5PZ 0.00000 0.02673 0.00545 0.00365 0.00000 80 6D 0 0.00000 0.00103 0.00008 0.00034 0.00000 81 6D+1 0.00405 0.00000 0.00000 0.00000 -0.00033 82 6D-1 0.00000 -0.00016 -0.00028 0.00027 0.00000 83 6D+2 0.00000 -0.00186 0.00065 0.00009 0.00000 84 6D-2 -0.00318 0.00000 0.00000 0.00000 0.00003 85 7 H 1S 0.00000 0.00000 -0.01060 0.00238 0.00000 86 2S 0.00000 0.00000 -0.00128 0.00145 0.00000 87 3PX -0.00184 0.00000 0.00000 0.00000 0.00004 88 3PY 0.00000 -0.00136 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 -0.00109 0.00003 0.00000 90 8 H 1S 0.00000 0.00000 0.05135 0.00918 0.00000 91 2S 0.00000 0.00000 0.01847 0.00423 0.00000 92 3PX 0.00457 0.00000 0.00000 0.00000 -0.00032 93 3PY 0.00000 0.00196 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 -0.00313 -0.00051 0.00000 95 9 H 1S 0.00000 -0.02438 0.00756 -0.00626 0.00000 96 2S 0.00000 -0.01256 0.00148 -0.00223 0.00000 97 3PX 0.00262 0.00000 0.00000 0.00000 -0.00021 98 3PY 0.00000 -0.00042 -0.00015 0.00050 0.00000 99 3PZ 0.00000 0.00164 -0.00106 0.00000 0.00000 100 10 H 1S 0.00000 0.02438 0.00756 -0.00626 0.00000 101 2S 0.00000 0.01256 0.00148 -0.00223 0.00000 102 3PX 0.00262 0.00000 0.00000 0.00000 -0.00021 103 3PY 0.00000 -0.00042 0.00015 -0.00050 0.00000 104 3PZ 0.00000 -0.00164 -0.00106 0.00000 0.00000 26 27 28 29 30 26 6D-1 0.00163 27 6D+2 0.00000 0.00076 28 6D-2 0.00000 0.00000 0.00056 29 3 C 1S 0.00384 0.00258 0.00000 1.03096 30 2S -0.00803 -0.00454 0.00000 -0.05741 0.15655 31 3S -0.00546 -0.00294 0.00000 -0.05397 0.10086 32 4PX 0.00000 0.00000 0.00572 0.00000 0.00000 33 4PY 0.01071 0.00147 0.00000 0.00128 -0.00578 34 4PZ -0.00157 -0.00638 0.00000 -0.00247 0.00149 35 5PX 0.00000 0.00000 0.00424 0.00000 0.00000 36 5PY 0.00475 0.00010 0.00000 0.00696 -0.01387 37 5PZ 0.00034 -0.00207 0.00000 -0.00861 0.01236 38 6D 0 -0.00064 0.00075 0.00000 -0.00160 0.00426 39 6D+1 0.00000 0.00000 -0.00061 0.00000 0.00000 40 6D-1 0.00082 -0.00005 0.00000 0.00061 -0.00107 41 6D+2 -0.00002 0.00052 0.00000 0.00119 -0.00389 42 6D-2 0.00000 0.00000 -0.00007 0.00000 0.00000 43 4 C 1S -0.00384 0.00258 0.00000 -0.00151 0.00304 44 2S 0.00803 -0.00454 0.00000 0.00304 -0.00638 45 3S 0.00546 -0.00294 0.00000 0.00712 -0.01092 46 4PX 0.00000 0.00000 -0.00572 0.00000 0.00000 47 4PY 0.01071 -0.00147 0.00000 0.00636 -0.01434 48 4PZ 0.00157 -0.00638 0.00000 0.00170 -0.00540 49 5PX 0.00000 0.00000 -0.00424 0.00000 0.00000 50 5PY 0.00475 -0.00010 0.00000 0.00603 -0.01077 51 5PZ -0.00034 -0.00207 0.00000 0.00171 -0.00235 52 6D 0 0.00064 0.00075 0.00000 0.00175 -0.00365 53 6D+1 0.00000 0.00000 0.00061 0.00000 0.00000 54 6D-1 0.00082 0.00005 0.00000 0.00061 -0.00138 55 6D+2 0.00002 0.00052 0.00000 0.00063 -0.00161 56 6D-2 0.00000 0.00000 -0.00007 0.00000 0.00000 57 5 N 1S 0.00102 -0.00085 0.00000 0.00632 -0.01064 58 2S -0.00159 0.00171 0.00000 -0.01039 0.01715 59 3S -0.00076 0.00154 0.00000 -0.00966 0.00760 60 4PX 0.00000 0.00000 0.00753 0.00000 0.00000 61 4PY 0.00020 0.00149 0.00000 0.00220 -0.00776 62 4PZ -0.00337 0.00299 0.00000 -0.03820 0.08474 63 5PX 0.00000 0.00000 0.00598 0.00000 0.00000 64 5PY -0.00047 0.00057 0.00000 0.00545 -0.01406 65 5PZ -0.00113 0.00159 0.00000 -0.02146 0.04405 66 6D 0 -0.00028 0.00013 0.00000 -0.00410 0.00806 67 6D+1 0.00000 0.00000 0.00044 0.00000 0.00000 68 6D-1 0.00052 -0.00007 0.00000 0.00134 -0.00321 69 6D+2 -0.00004 0.00011 0.00000 0.00010 0.00026 70 6D-2 0.00000 0.00000 -0.00031 0.00000 0.00000 71 6 N 1S -0.00102 -0.00085 0.00000 -0.00099 0.00157 72 2S 0.00159 0.00171 0.00000 0.00230 -0.00327 73 3S 0.00076 0.00154 0.00000 -0.00274 0.00309 74 4PX 0.00000 0.00000 -0.00753 0.00000 0.00000 75 4PY 0.00020 -0.00149 0.00000 0.00388 -0.00931 76 4PZ 0.00337 0.00299 0.00000 0.00189 -0.00320 77 5PX 0.00000 0.00000 -0.00598 0.00000 0.00000 78 5PY -0.00047 -0.00057 0.00000 -0.00026 -0.00206 79 5PZ 0.00113 0.00159 0.00000 0.00087 -0.00081 80 6D 0 0.00028 0.00013 0.00000 -0.00023 0.00073 81 6D+1 0.00000 0.00000 -0.00044 0.00000 0.00000 82 6D-1 0.00052 0.00007 0.00000 0.00066 -0.00148 83 6D+2 0.00004 0.00011 0.00000 -0.00010 0.00032 84 6D-2 0.00000 0.00000 -0.00031 0.00000 0.00000 85 7 H 1S 0.00000 0.00091 0.00000 -0.00400 0.01259 86 2S 0.00000 0.00085 0.00000 0.00037 0.00166 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY -0.00001 0.00000 0.00000 -0.00017 0.00045 89 3PZ 0.00000 -0.00002 0.00000 -0.00017 0.00043 90 8 H 1S 0.00000 0.00378 0.00000 0.00721 -0.01759 91 2S 0.00000 0.00226 0.00000 0.00343 -0.00768 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY -0.00046 0.00000 0.00000 -0.00090 0.00183 94 3PZ 0.00000 -0.00001 0.00000 -0.00015 0.00021 95 9 H 1S 0.00383 -0.00425 0.00000 -0.04096 0.08120 96 2S 0.00229 -0.00125 0.00000 -0.00583 0.01362 97 3PX 0.00000 0.00000 0.00019 0.00000 0.00000 98 3PY 0.00008 0.00042 0.00000 0.00484 -0.00898 99 3PZ -0.00005 0.00001 0.00000 0.00265 -0.00458 100 10 H 1S -0.00383 -0.00425 0.00000 -0.00383 0.00796 101 2S -0.00229 -0.00125 0.00000 -0.00202 0.00457 102 3PX 0.00000 0.00000 -0.00019 0.00000 0.00000 103 3PY 0.00008 -0.00042 0.00000 -0.00013 0.00012 104 3PZ 0.00005 0.00001 0.00000 -0.00019 0.00033 31 32 33 34 35 31 3S 0.07848 32 4PX 0.00000 0.13072 33 4PY 0.01045 0.00000 0.20972 34 4PZ 0.01182 0.00000 -0.00428 0.20226 35 5PX 0.00000 0.08756 0.00000 0.00000 0.05940 36 5PY -0.00973 0.00000 0.06549 0.00931 0.00000 37 5PZ 0.01074 0.00000 0.01974 0.04244 0.00000 38 6D 0 0.00118 0.00000 -0.00158 -0.01727 0.00000 39 6D+1 0.00000 -0.00516 0.00000 0.00000 -0.00360 40 6D-1 -0.00040 0.00000 0.01249 -0.00348 0.00000 41 6D+2 -0.00267 0.00000 0.00122 -0.00643 0.00000 42 6D-2 0.00000 -0.00741 0.00000 0.00000 -0.00472 43 4 C 1S 0.00712 0.00000 -0.00636 0.00170 0.00000 44 2S -0.01092 0.00000 0.01434 -0.00540 0.00000 45 3S -0.00131 0.00000 0.02563 0.00830 0.00000 46 4PX 0.00000 0.01276 0.00000 0.00000 0.00009 47 4PY -0.02563 0.00000 0.02355 -0.00864 0.00000 48 4PZ 0.00830 0.00000 0.00864 -0.00045 0.00000 49 5PX 0.00000 0.00009 0.00000 0.00000 -0.00545 50 5PY -0.00774 0.00000 0.02235 -0.00056 0.00000 51 5PZ -0.00308 0.00000 -0.00168 0.01143 0.00000 52 6D 0 -0.00361 0.00000 0.00587 -0.00365 0.00000 53 6D+1 0.00000 0.00746 0.00000 0.00000 0.00576 54 6D-1 0.00012 0.00000 0.00205 -0.00280 0.00000 55 6D+2 -0.00089 0.00000 0.00404 -0.00200 0.00000 56 6D-2 0.00000 0.00587 0.00000 0.00000 0.00357 57 5 N 1S 0.00544 0.00000 0.00070 0.02917 0.00000 58 2S -0.00646 0.00000 -0.00087 -0.05805 0.00000 59 3S -0.01035 0.00000 -0.00168 -0.04714 0.00000 60 4PX 0.00000 0.09893 0.00000 0.00000 0.06656 61 4PY 0.00704 0.00000 0.00608 0.01070 0.00000 62 4PZ 0.05198 0.00000 -0.00051 -0.16925 0.00000 63 5PX 0.00000 0.07120 0.00000 0.00000 0.04867 64 5PY -0.00407 0.00000 -0.00729 0.02526 0.00000 65 5PZ 0.02494 0.00000 0.01001 -0.09252 0.00000 66 6D 0 0.00539 0.00000 0.00036 -0.01013 0.00000 67 6D+1 0.00000 0.00831 0.00000 0.00000 0.00567 68 6D-1 -0.00201 0.00000 0.00700 0.00623 0.00000 69 6D+2 0.00140 0.00000 -0.00042 -0.00051 0.00000 70 6D-2 0.00000 -0.00382 0.00000 0.00000 -0.00239 71 6 N 1S 0.00413 0.00000 -0.00166 -0.00191 0.00000 72 2S -0.00212 0.00000 0.00314 0.00318 0.00000 73 3S 0.00499 0.00000 -0.00156 0.00741 0.00000 74 4PX 0.00000 -0.05641 0.00000 0.00000 -0.04861 75 4PY -0.03804 0.00000 0.00759 0.01095 0.00000 76 4PZ -0.01897 0.00000 0.01013 -0.00591 0.00000 77 5PX 0.00000 -0.05210 0.00000 0.00000 -0.04274 78 5PY -0.02335 0.00000 0.00193 0.00405 0.00000 79 5PZ -0.01444 0.00000 0.00537 -0.00484 0.00000 80 6D 0 0.00050 0.00000 -0.00022 -0.00101 0.00000 81 6D+1 0.00000 -0.00067 0.00000 0.00000 -0.00098 82 6D-1 -0.00202 0.00000 0.00170 0.00039 0.00000 83 6D+2 0.00204 0.00000 -0.00027 -0.00050 0.00000 84 6D-2 0.00000 -0.00250 0.00000 0.00000 -0.00230 85 7 H 1S 0.00148 0.00000 -0.00033 -0.02376 0.00000 86 2S -0.00054 0.00000 -0.00256 -0.01385 0.00000 87 3PX 0.00000 -0.00006 0.00000 0.00000 -0.00020 88 3PY 0.00043 0.00000 0.00001 -0.00097 0.00000 89 3PZ -0.00044 0.00000 0.00040 0.00008 0.00000 90 8 H 1S -0.02768 0.00000 0.01695 -0.02053 0.00000 91 2S -0.01301 0.00000 0.00763 -0.02231 0.00000 92 3PX 0.00000 0.00354 0.00000 0.00000 0.00225 93 3PY 0.00122 0.00000 -0.00340 0.00064 0.00000 94 3PZ 0.00148 0.00000 0.00031 -0.00135 0.00000 95 9 H 1S 0.06694 0.00000 0.15520 0.07311 0.00000 96 2S 0.01422 0.00000 0.05199 0.02213 0.00000 97 3PX 0.00000 0.00443 0.00000 0.00000 0.00296 98 3PY -0.00681 0.00000 -0.00844 -0.00720 0.00000 99 3PZ -0.00319 0.00000 -0.00646 0.00166 0.00000 100 10 H 1S 0.01563 0.00000 -0.01548 0.00862 0.00000 101 2S 0.00731 0.00000 -0.01176 0.00777 0.00000 102 3PX 0.00000 0.00055 0.00000 0.00000 0.00009 103 3PY 0.00097 0.00000 0.00015 -0.00015 0.00000 104 3PZ 0.00026 0.00000 -0.00025 0.00030 0.00000 36 37 38 39 40 36 5PY 0.02599 37 5PZ 0.00986 0.01986 38 6D 0 -0.00206 -0.00409 0.00238 39 6D+1 0.00000 0.00000 0.00000 0.00139 40 6D-1 0.00475 0.00381 -0.00037 0.00000 0.00274 41 6D+2 0.00003 -0.00199 0.00077 0.00000 -0.00008 42 6D-2 0.00000 0.00000 0.00000 -0.00019 0.00000 43 4 C 1S -0.00603 0.00171 0.00175 0.00000 -0.00061 44 2S 0.01077 -0.00235 -0.00365 0.00000 0.00138 45 3S 0.00774 -0.00308 -0.00361 0.00000 -0.00012 46 4PX 0.00000 0.00000 0.00000 0.00746 0.00000 47 4PY 0.02235 0.00168 -0.00587 0.00000 0.00205 48 4PZ 0.00056 0.01143 -0.00365 0.00000 0.00280 49 5PX 0.00000 0.00000 0.00000 0.00576 0.00000 50 5PY 0.01033 0.00017 -0.00248 0.00000 0.00115 51 5PZ -0.00017 0.00101 -0.00102 0.00000 -0.00071 52 6D 0 0.00248 -0.00102 0.00056 0.00000 0.00007 53 6D+1 0.00000 0.00000 0.00000 0.00004 0.00000 54 6D-1 0.00115 0.00071 -0.00007 0.00000 0.00003 55 6D+2 0.00118 -0.00032 0.00040 0.00000 0.00013 56 6D-2 0.00000 0.00000 0.00000 0.00035 0.00000 57 5 N 1S -0.00105 0.00636 -0.00666 0.00000 0.00195 58 2S -0.00112 -0.01940 0.01235 0.00000 -0.00462 59 3S -0.00110 -0.02008 0.01153 0.00000 -0.00668 60 4PX 0.00000 0.00000 0.00000 -0.01551 0.00000 61 4PY -0.01216 -0.04205 0.00180 0.00000 -0.02144 62 4PZ -0.01845 -0.02434 0.01435 0.00000 0.00493 63 5PX 0.00000 0.00000 0.00000 -0.01183 0.00000 64 5PY -0.00951 -0.02745 0.00056 0.00000 -0.01582 65 5PZ -0.00383 -0.00659 0.00703 0.00000 0.00622 66 6D 0 -0.00144 -0.00245 0.00101 0.00000 -0.00032 67 6D+1 0.00000 0.00000 0.00000 -0.00040 0.00000 68 6D-1 0.00328 0.00151 -0.00056 0.00000 0.00020 69 6D+2 -0.00124 -0.00235 0.00010 0.00000 -0.00112 70 6D-2 0.00000 0.00000 0.00000 0.00100 0.00000 71 6 N 1S -0.00299 -0.00120 -0.00034 0.00000 0.00092 72 2S 0.00372 0.00339 0.00077 0.00000 -0.00174 73 3S 0.00028 0.00333 0.00133 0.00000 -0.00367 74 4PX 0.00000 0.00000 0.00000 0.00111 0.00000 75 4PY 0.01093 -0.01176 -0.00070 0.00000 -0.00184 76 4PZ 0.00853 -0.01233 0.00137 0.00000 0.00021 77 5PX 0.00000 0.00000 0.00000 0.00136 0.00000 78 5PY 0.00486 -0.01289 0.00039 0.00000 -0.00264 79 5PZ 0.00568 -0.00785 0.00121 0.00000 0.00032 80 6D 0 -0.00005 -0.00099 -0.00001 0.00000 -0.00021 81 6D+1 0.00000 0.00000 0.00000 0.00056 0.00000 82 6D-1 0.00114 -0.00022 -0.00016 0.00000 0.00016 83 6D+2 -0.00070 0.00007 0.00000 0.00000 -0.00009 84 6D-2 0.00000 0.00000 0.00000 -0.00032 0.00000 85 7 H 1S 0.00799 -0.00764 -0.00015 0.00000 -0.00169 86 2S 0.00052 -0.00497 0.00062 0.00000 -0.00086 87 3PX 0.00000 0.00000 0.00000 -0.00031 0.00000 88 3PY 0.00005 0.00058 0.00009 0.00000 0.00033 89 3PZ 0.00116 0.00002 -0.00012 0.00000 -0.00014 90 8 H 1S 0.01071 -0.00128 0.00787 0.00000 -0.00426 91 2S 0.00440 -0.00333 0.00387 0.00000 -0.00023 92 3PX 0.00000 0.00000 0.00000 0.00022 0.00000 93 3PY -0.00143 -0.00020 0.00016 0.00000 -0.00028 94 3PZ -0.00054 -0.00059 -0.00033 0.00000 0.00053 95 9 H 1S 0.04750 0.04245 -0.00634 0.00000 0.01018 96 2S 0.01672 0.01355 -0.00274 0.00000 0.00417 97 3PX 0.00000 0.00000 0.00000 -0.00016 0.00000 98 3PY -0.00225 -0.00278 0.00039 0.00000 -0.00017 99 3PZ -0.00166 -0.00095 -0.00028 0.00000 -0.00047 100 10 H 1S -0.01343 0.00010 0.00068 0.00000 -0.00056 101 2S -0.00757 -0.00007 0.00011 0.00000 -0.00070 102 3PX 0.00000 0.00000 0.00000 0.00026 0.00000 103 3PY -0.00033 0.00025 -0.00007 0.00000 0.00008 104 3PZ 0.00009 0.00039 -0.00016 0.00000 0.00007 41 42 43 44 45 41 6D+2 0.00051 42 6D-2 0.00000 0.00066 43 4 C 1S 0.00063 0.00000 1.03096 44 2S -0.00161 0.00000 -0.05741 0.15655 45 3S -0.00089 0.00000 -0.05397 0.10086 0.07848 46 4PX 0.00000 -0.00587 0.00000 0.00000 0.00000 47 4PY -0.00404 0.00000 -0.00128 0.00578 -0.01045 48 4PZ -0.00200 0.00000 -0.00247 0.00149 0.01182 49 5PX 0.00000 -0.00357 0.00000 0.00000 0.00000 50 5PY -0.00118 0.00000 -0.00696 0.01387 0.00973 51 5PZ -0.00032 0.00000 -0.00861 0.01236 0.01074 52 6D 0 0.00040 0.00000 -0.00160 0.00426 0.00118 53 6D+1 0.00000 -0.00035 0.00000 0.00000 0.00000 54 6D-1 -0.00013 0.00000 -0.00061 0.00107 0.00040 55 6D+2 0.00031 0.00000 0.00119 -0.00389 -0.00267 56 6D-2 0.00000 -0.00064 0.00000 0.00000 0.00000 57 5 N 1S -0.00181 0.00000 -0.00099 0.00157 0.00413 58 2S 0.00350 0.00000 0.00230 -0.00327 -0.00212 59 3S 0.00342 0.00000 -0.00274 0.00309 0.00499 60 4PX 0.00000 -0.00121 0.00000 0.00000 0.00000 61 4PY 0.00179 0.00000 -0.00388 0.00931 0.03804 62 4PZ 0.00256 0.00000 0.00189 -0.00320 -0.01897 63 5PX 0.00000 -0.00042 0.00000 0.00000 0.00000 64 5PY 0.00109 0.00000 0.00026 0.00206 0.02335 65 5PZ 0.00126 0.00000 0.00087 -0.00081 -0.01444 66 6D 0 0.00014 0.00000 -0.00023 0.00073 0.00050 67 6D+1 0.00000 -0.00042 0.00000 0.00000 0.00000 68 6D-1 -0.00003 0.00000 -0.00066 0.00148 0.00202 69 6D+2 0.00007 0.00000 -0.00010 0.00032 0.00204 70 6D-2 0.00000 -0.00005 0.00000 0.00000 0.00000 71 6 N 1S -0.00034 0.00000 0.00632 -0.01064 0.00544 72 2S 0.00062 0.00000 -0.01039 0.01715 -0.00646 73 3S 0.00050 0.00000 -0.00966 0.00760 -0.01035 74 4PX 0.00000 0.00082 0.00000 0.00000 0.00000 75 4PY 0.00005 0.00000 -0.00220 0.00776 -0.00704 76 4PZ 0.00094 0.00000 -0.03820 0.08474 0.05198 77 5PX 0.00000 0.00119 0.00000 0.00000 0.00000 78 5PY 0.00044 0.00000 -0.00545 0.01406 0.00407 79 5PZ 0.00083 0.00000 -0.02146 0.04405 0.02494 80 6D 0 0.00002 0.00000 -0.00410 0.00806 0.00539 81 6D+1 0.00000 -0.00030 0.00000 0.00000 0.00000 82 6D-1 -0.00011 0.00000 -0.00134 0.00321 0.00201 83 6D+2 -0.00001 0.00000 0.00010 0.00026 0.00140 84 6D-2 0.00000 0.00014 0.00000 0.00000 0.00000 85 7 H 1S 0.00127 0.00000 -0.00400 0.01259 0.00148 86 2S 0.00064 0.00000 0.00037 0.00166 -0.00054 87 3PX 0.00000 0.00008 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00017 -0.00045 -0.00043 89 3PZ 0.00009 0.00000 -0.00017 0.00043 -0.00044 90 8 H 1S 0.00354 0.00000 0.00721 -0.01759 -0.02768 91 2S 0.00186 0.00000 0.00343 -0.00768 -0.01301 92 3PX 0.00000 -0.00037 0.00000 0.00000 0.00000 93 3PY 0.00001 0.00000 0.00090 -0.00183 -0.00122 94 3PZ -0.00007 0.00000 -0.00015 0.00021 0.00148 95 9 H 1S -0.00417 0.00000 -0.00383 0.00796 0.01563 96 2S -0.00129 0.00000 -0.00202 0.00457 0.00731 97 3PX 0.00000 -0.00026 0.00000 0.00000 0.00000 98 3PY 0.00038 0.00000 0.00013 -0.00012 -0.00097 99 3PZ 0.00000 0.00000 -0.00019 0.00033 0.00026 100 10 H 1S 0.00112 0.00000 -0.04096 0.08120 0.06694 101 2S 0.00023 0.00000 -0.00583 0.01362 0.01422 102 3PX 0.00000 -0.00021 0.00000 0.00000 0.00000 103 3PY 0.00002 0.00000 -0.00484 0.00898 0.00681 104 3PZ -0.00014 0.00000 0.00265 -0.00458 -0.00319 46 47 48 49 50 46 4PX 0.13072 47 4PY 0.00000 0.20972 48 4PZ 0.00000 0.00428 0.20226 49 5PX 0.08756 0.00000 0.00000 0.05940 50 5PY 0.00000 0.06549 -0.00931 0.00000 0.02599 51 5PZ 0.00000 -0.01974 0.04244 0.00000 -0.00986 52 6D 0 0.00000 0.00158 -0.01727 0.00000 0.00206 53 6D+1 -0.00516 0.00000 0.00000 -0.00360 0.00000 54 6D-1 0.00000 0.01249 0.00348 0.00000 0.00475 55 6D+2 0.00000 -0.00122 -0.00643 0.00000 -0.00003 56 6D-2 0.00741 0.00000 0.00000 0.00472 0.00000 57 5 N 1S 0.00000 0.00166 -0.00191 0.00000 0.00299 58 2S 0.00000 -0.00314 0.00318 0.00000 -0.00372 59 3S 0.00000 0.00156 0.00741 0.00000 -0.00028 60 4PX -0.05641 0.00000 0.00000 -0.04861 0.00000 61 4PY 0.00000 0.00759 -0.01095 0.00000 0.01093 62 4PZ 0.00000 -0.01013 -0.00591 0.00000 -0.00853 63 5PX -0.05210 0.00000 0.00000 -0.04274 0.00000 64 5PY 0.00000 0.00193 -0.00405 0.00000 0.00486 65 5PZ 0.00000 -0.00537 -0.00484 0.00000 -0.00568 66 6D 0 0.00000 0.00022 -0.00101 0.00000 0.00005 67 6D+1 -0.00067 0.00000 0.00000 -0.00098 0.00000 68 6D-1 0.00000 0.00170 -0.00039 0.00000 0.00114 69 6D+2 0.00000 0.00027 -0.00050 0.00000 0.00070 70 6D-2 0.00250 0.00000 0.00000 0.00230 0.00000 71 6 N 1S 0.00000 -0.00070 0.02917 0.00000 0.00105 72 2S 0.00000 0.00087 -0.05805 0.00000 0.00112 73 3S 0.00000 0.00168 -0.04714 0.00000 0.00110 74 4PX 0.09893 0.00000 0.00000 0.06656 0.00000 75 4PY 0.00000 0.00608 -0.01070 0.00000 -0.01216 76 4PZ 0.00000 0.00051 -0.16925 0.00000 0.01845 77 5PX 0.07120 0.00000 0.00000 0.04867 0.00000 78 5PY 0.00000 -0.00729 -0.02526 0.00000 -0.00951 79 5PZ 0.00000 -0.01001 -0.09252 0.00000 0.00383 80 6D 0 0.00000 -0.00036 -0.01013 0.00000 0.00144 81 6D+1 0.00831 0.00000 0.00000 0.00567 0.00000 82 6D-1 0.00000 0.00700 -0.00623 0.00000 0.00328 83 6D+2 0.00000 0.00042 -0.00051 0.00000 0.00124 84 6D-2 0.00382 0.00000 0.00000 0.00239 0.00000 85 7 H 1S 0.00000 0.00033 -0.02376 0.00000 -0.00799 86 2S 0.00000 0.00256 -0.01385 0.00000 -0.00052 87 3PX -0.00006 0.00000 0.00000 -0.00020 0.00000 88 3PY 0.00000 0.00001 0.00097 0.00000 0.00005 89 3PZ 0.00000 -0.00040 0.00008 0.00000 -0.00116 90 8 H 1S 0.00000 -0.01695 -0.02053 0.00000 -0.01071 91 2S 0.00000 -0.00763 -0.02231 0.00000 -0.00440 92 3PX 0.00354 0.00000 0.00000 0.00225 0.00000 93 3PY 0.00000 -0.00340 -0.00064 0.00000 -0.00143 94 3PZ 0.00000 -0.00031 -0.00135 0.00000 0.00054 95 9 H 1S 0.00000 0.01548 0.00862 0.00000 0.01343 96 2S 0.00000 0.01176 0.00777 0.00000 0.00757 97 3PX 0.00055 0.00000 0.00000 0.00009 0.00000 98 3PY 0.00000 0.00015 0.00015 0.00000 -0.00033 99 3PZ 0.00000 0.00025 0.00030 0.00000 -0.00009 100 10 H 1S 0.00000 -0.15520 0.07311 0.00000 -0.04750 101 2S 0.00000 -0.05199 0.02213 0.00000 -0.01672 102 3PX 0.00443 0.00000 0.00000 0.00296 0.00000 103 3PY 0.00000 -0.00844 0.00720 0.00000 -0.00225 104 3PZ 0.00000 0.00646 0.00166 0.00000 0.00166 51 52 53 54 55 51 5PZ 0.01986 52 6D 0 -0.00409 0.00238 53 6D+1 0.00000 0.00000 0.00139 54 6D-1 -0.00381 0.00037 0.00000 0.00274 55 6D+2 -0.00199 0.00077 0.00000 0.00008 0.00051 56 6D-2 0.00000 0.00000 0.00019 0.00000 0.00000 57 5 N 1S -0.00120 -0.00034 0.00000 -0.00092 -0.00034 58 2S 0.00339 0.00077 0.00000 0.00174 0.00062 59 3S 0.00333 0.00133 0.00000 0.00367 0.00050 60 4PX 0.00000 0.00000 0.00111 0.00000 0.00000 61 4PY 0.01176 0.00070 0.00000 -0.00184 -0.00005 62 4PZ -0.01233 0.00137 0.00000 -0.00021 0.00094 63 5PX 0.00000 0.00000 0.00136 0.00000 0.00000 64 5PY 0.01289 -0.00039 0.00000 -0.00264 -0.00044 65 5PZ -0.00785 0.00121 0.00000 -0.00032 0.00083 66 6D 0 -0.00099 -0.00001 0.00000 0.00021 0.00002 67 6D+1 0.00000 0.00000 0.00056 0.00000 0.00000 68 6D-1 0.00022 0.00016 0.00000 0.00016 0.00011 69 6D+2 0.00007 0.00000 0.00000 0.00009 -0.00001 70 6D-2 0.00000 0.00000 0.00032 0.00000 0.00000 71 6 N 1S 0.00636 -0.00666 0.00000 -0.00195 -0.00181 72 2S -0.01940 0.01235 0.00000 0.00462 0.00350 73 3S -0.02008 0.01153 0.00000 0.00668 0.00342 74 4PX 0.00000 0.00000 -0.01551 0.00000 0.00000 75 4PY 0.04205 -0.00180 0.00000 -0.02144 -0.00179 76 4PZ -0.02434 0.01435 0.00000 -0.00493 0.00256 77 5PX 0.00000 0.00000 -0.01183 0.00000 0.00000 78 5PY 0.02745 -0.00056 0.00000 -0.01582 -0.00109 79 5PZ -0.00659 0.00703 0.00000 -0.00622 0.00126 80 6D 0 -0.00245 0.00101 0.00000 0.00032 0.00014 81 6D+1 0.00000 0.00000 -0.00040 0.00000 0.00000 82 6D-1 -0.00151 0.00056 0.00000 0.00020 0.00003 83 6D+2 -0.00235 0.00010 0.00000 0.00112 0.00007 84 6D-2 0.00000 0.00000 -0.00100 0.00000 0.00000 85 7 H 1S -0.00764 -0.00015 0.00000 0.00169 0.00127 86 2S -0.00497 0.00062 0.00000 0.00086 0.00064 87 3PX 0.00000 0.00000 -0.00031 0.00000 0.00000 88 3PY -0.00058 -0.00009 0.00000 0.00033 0.00000 89 3PZ 0.00002 -0.00012 0.00000 0.00014 0.00009 90 8 H 1S -0.00128 0.00787 0.00000 0.00426 0.00354 91 2S -0.00333 0.00387 0.00000 0.00023 0.00186 92 3PX 0.00000 0.00000 0.00022 0.00000 0.00000 93 3PY 0.00020 -0.00016 0.00000 -0.00028 -0.00001 94 3PZ -0.00059 -0.00033 0.00000 -0.00053 -0.00007 95 9 H 1S 0.00010 0.00068 0.00000 0.00056 0.00112 96 2S -0.00007 0.00011 0.00000 0.00070 0.00023 97 3PX 0.00000 0.00000 0.00026 0.00000 0.00000 98 3PY -0.00025 0.00007 0.00000 0.00008 -0.00002 99 3PZ 0.00039 -0.00016 0.00000 -0.00007 -0.00014 100 10 H 1S 0.04245 -0.00634 0.00000 -0.01018 -0.00417 101 2S 0.01355 -0.00274 0.00000 -0.00417 -0.00129 102 3PX 0.00000 0.00000 -0.00016 0.00000 0.00000 103 3PY 0.00278 -0.00039 0.00000 -0.00017 -0.00038 104 3PZ -0.00095 -0.00028 0.00000 0.00047 0.00000 56 57 58 59 60 56 6D-2 0.00066 57 5 N 1S 0.00000 1.03865 58 2S 0.00000 -0.07484 0.19364 59 3S 0.00000 -0.10374 0.19933 0.21126 60 4PX -0.00082 0.00000 0.00000 0.00000 0.18972 61 4PY 0.00000 -0.01922 0.04737 0.06875 0.00000 62 4PZ 0.00000 0.01241 -0.02991 -0.05004 0.00000 63 5PX -0.00119 0.00000 0.00000 0.00000 0.14198 64 5PY 0.00000 -0.01782 0.05037 0.06659 0.00000 65 5PZ 0.00000 0.01221 -0.03406 -0.04896 0.00000 66 6D 0 0.00000 -0.00092 0.00216 0.00145 0.00000 67 6D+1 0.00030 0.00000 0.00000 0.00000 0.00681 68 6D-1 0.00000 -0.00150 0.00366 0.00433 0.00000 69 6D+2 0.00000 0.00021 -0.00037 0.00067 0.00000 70 6D-2 0.00014 0.00000 0.00000 0.00000 -0.01154 71 6 N 1S 0.00000 0.00037 -0.00062 -0.00719 0.00000 72 2S 0.00000 -0.00062 0.00156 0.01386 0.00000 73 3S 0.00000 -0.00719 0.01386 0.02981 0.00000 74 4PX 0.00121 0.00000 0.00000 0.00000 -0.01483 75 4PY 0.00000 0.00513 -0.00967 -0.02439 0.00000 76 4PZ 0.00000 0.00248 -0.00443 -0.01087 0.00000 77 5PX 0.00042 0.00000 0.00000 0.00000 -0.02038 78 5PY 0.00000 0.00222 -0.00434 -0.01540 0.00000 79 5PZ 0.00000 0.00258 -0.00664 -0.01424 0.00000 80 6D 0 0.00000 0.00097 -0.00167 -0.00140 0.00000 81 6D+1 0.00042 0.00000 0.00000 0.00000 -0.00501 82 6D-1 0.00000 -0.00043 0.00079 0.00081 0.00000 83 6D+2 0.00000 0.00011 -0.00008 0.00074 0.00000 84 6D-2 -0.00005 0.00000 0.00000 0.00000 0.00321 85 7 H 1S 0.00000 0.00969 -0.02324 -0.03191 0.00000 86 2S 0.00000 0.00365 -0.00755 -0.00996 0.00000 87 3PX -0.00008 0.00000 0.00000 0.00000 0.00330 88 3PY 0.00000 -0.00080 0.00110 0.00095 0.00000 89 3PZ 0.00000 -0.00034 0.00024 -0.00016 0.00000 90 8 H 1S 0.00000 -0.00190 0.00366 0.00716 0.00000 91 2S 0.00000 -0.00042 -0.00090 -0.00312 0.00000 92 3PX 0.00037 0.00000 0.00000 0.00000 -0.00069 93 3PY 0.00000 -0.00031 0.00044 0.00026 0.00000 94 3PZ 0.00000 -0.00013 0.00015 -0.00053 0.00000 95 9 H 1S 0.00000 0.00874 -0.02098 -0.02439 0.00000 96 2S 0.00000 0.00434 -0.00837 -0.00878 0.00000 97 3PX 0.00021 0.00000 0.00000 0.00000 0.00317 98 3PY 0.00000 0.00002 0.00016 0.00016 0.00000 99 3PZ 0.00000 0.00090 -0.00114 -0.00065 0.00000 100 10 H 1S 0.00000 -0.00063 0.00071 0.00074 0.00000 101 2S 0.00000 0.00044 -0.00078 -0.00123 0.00000 102 3PX 0.00026 0.00000 0.00000 0.00000 -0.00194 103 3PY 0.00000 -0.00029 0.00040 0.00090 0.00000 104 3PZ 0.00000 0.00004 -0.00011 -0.00011 0.00000 61 62 63 64 65 61 4PY 0.28002 62 4PZ -0.04237 0.23655 63 5PX 0.00000 0.00000 0.10712 64 5PY 0.19518 -0.05989 0.00000 0.14313 65 5PZ -0.06169 0.13717 0.00000 -0.06121 0.08685 66 6D 0 0.00510 0.01339 0.00000 0.00155 0.00663 67 6D+1 0.00000 0.00000 0.00503 0.00000 0.00000 68 6D-1 0.00166 -0.01051 0.00000 0.00212 -0.00563 69 6D+2 0.01422 0.00061 0.00000 0.00923 -0.00157 70 6D-2 0.00000 0.00000 -0.00852 0.00000 0.00000 71 6 N 1S -0.00513 0.00248 0.00000 -0.00222 0.00258 72 2S 0.00967 -0.00443 0.00000 0.00434 -0.00664 73 3S 0.02439 -0.01087 0.00000 0.01540 -0.01424 74 4PX 0.00000 0.00000 -0.02038 0.00000 0.00000 75 4PY 0.05216 -0.00148 0.00000 0.04974 0.00183 76 4PZ 0.00148 0.00490 0.00000 -0.00335 0.00870 77 5PX 0.00000 0.00000 -0.02175 0.00000 0.00000 78 5PY 0.04974 0.00335 0.00000 0.04254 0.00252 79 5PZ -0.00183 0.00870 0.00000 -0.00252 0.01060 80 6D 0 0.00202 0.00156 0.00000 0.00023 0.00086 81 6D+1 0.00000 0.00000 -0.00435 0.00000 0.00000 82 6D-1 -0.00027 -0.00187 0.00000 -0.00008 -0.00089 83 6D+2 -0.00011 0.00009 0.00000 -0.00098 -0.00033 84 6D-2 0.00000 0.00000 0.00191 0.00000 0.00000 85 7 H 1S 0.00806 0.02867 0.00000 -0.00740 0.02570 86 2S 0.00592 0.01466 0.00000 -0.00070 0.01019 87 3PX 0.00000 0.00000 0.00236 0.00000 0.00000 88 3PY -0.00442 0.00055 0.00000 -0.00313 0.00071 89 3PZ 0.00042 -0.00108 0.00000 -0.00012 0.00015 90 8 H 1S -0.00885 0.02133 0.00000 -0.00839 0.01986 91 2S -0.01308 0.02254 0.00000 -0.01147 0.01755 92 3PX 0.00000 0.00000 -0.00077 0.00000 0.00000 93 3PY 0.00029 0.00051 0.00000 0.00045 0.00003 94 3PZ 0.00020 0.00039 0.00000 0.00003 -0.00023 95 9 H 1S -0.02389 -0.01418 0.00000 -0.02392 0.00250 96 2S -0.01202 -0.01039 0.00000 -0.01012 -0.00212 97 3PX 0.00000 0.00000 0.00227 0.00000 0.00000 98 3PY -0.00225 0.00167 0.00000 -0.00126 0.00091 99 3PZ 0.00189 -0.00392 0.00000 0.00202 -0.00265 100 10 H 1S 0.00343 0.00147 0.00000 0.00597 -0.00041 101 2S 0.00407 -0.00196 0.00000 0.00525 -0.00266 102 3PX 0.00000 0.00000 -0.00179 0.00000 0.00000 103 3PY -0.00029 0.00000 0.00000 -0.00029 -0.00006 104 3PZ -0.00073 -0.00036 0.00000 -0.00050 -0.00027 66 67 68 69 70 66 6D 0 0.00118 67 6D+1 0.00000 0.00055 68 6D-1 -0.00046 0.00000 0.00084 69 6D+2 0.00043 0.00000 -0.00009 0.00083 70 6D-2 0.00000 -0.00025 0.00000 0.00000 0.00081 71 6 N 1S 0.00097 0.00000 0.00043 0.00011 0.00000 72 2S -0.00167 0.00000 -0.00079 -0.00008 0.00000 73 3S -0.00140 0.00000 -0.00081 0.00074 0.00000 74 4PX 0.00000 -0.00501 0.00000 0.00000 -0.00321 75 4PY -0.00202 0.00000 -0.00027 0.00011 0.00000 76 4PZ 0.00156 0.00000 0.00187 0.00009 0.00000 77 5PX 0.00000 -0.00435 0.00000 0.00000 -0.00191 78 5PY -0.00023 0.00000 -0.00008 0.00098 0.00000 79 5PZ 0.00086 0.00000 0.00089 -0.00033 0.00000 80 6D 0 0.00034 0.00000 0.00007 0.00021 0.00000 81 6D+1 0.00000 -0.00014 0.00000 0.00000 0.00023 82 6D-1 -0.00007 0.00000 0.00018 -0.00003 0.00000 83 6D+2 0.00021 0.00000 0.00003 0.00017 0.00000 84 6D-2 0.00000 -0.00023 0.00000 0.00000 -0.00047 85 7 H 1S 0.00522 0.00000 0.00261 0.00106 0.00000 86 2S 0.00192 0.00000 0.00030 0.00067 0.00000 87 3PX 0.00000 -0.00001 0.00000 0.00000 -0.00029 88 3PY 0.00000 0.00000 0.00002 -0.00021 0.00000 89 3PZ 0.00021 0.00000 0.00039 -0.00002 0.00000 90 8 H 1S -0.00022 0.00000 -0.00066 -0.00024 0.00000 91 2S 0.00052 0.00000 -0.00062 -0.00057 0.00000 92 3PX 0.00000 0.00019 0.00000 0.00000 0.00012 93 3PY 0.00005 0.00000 -0.00014 0.00002 0.00000 94 3PZ 0.00010 0.00000 0.00004 -0.00001 0.00000 95 9 H 1S 0.00033 0.00000 0.00575 -0.00174 0.00000 96 2S -0.00062 0.00000 0.00203 -0.00081 0.00000 97 3PX 0.00000 0.00028 0.00000 0.00000 -0.00012 98 3PY -0.00016 0.00000 -0.00037 -0.00007 0.00000 99 3PZ -0.00029 0.00000 -0.00008 0.00010 0.00000 100 10 H 1S -0.00032 0.00000 -0.00091 -0.00002 0.00000 101 2S -0.00034 0.00000 -0.00064 0.00013 0.00000 102 3PX 0.00000 -0.00001 0.00000 0.00000 0.00009 103 3PY 0.00002 0.00000 0.00001 -0.00001 0.00000 104 3PZ -0.00001 0.00000 0.00000 -0.00002 0.00000 71 72 73 74 75 71 6 N 1S 1.03865 72 2S -0.07484 0.19364 73 3S -0.10374 0.19933 0.21126 74 4PX 0.00000 0.00000 0.00000 0.18972 75 4PY 0.01922 -0.04737 -0.06875 0.00000 0.28002 76 4PZ 0.01241 -0.02991 -0.05004 0.00000 0.04237 77 5PX 0.00000 0.00000 0.00000 0.14198 0.00000 78 5PY 0.01782 -0.05037 -0.06659 0.00000 0.19518 79 5PZ 0.01221 -0.03406 -0.04896 0.00000 0.06169 80 6D 0 -0.00092 0.00216 0.00145 0.00000 -0.00510 81 6D+1 0.00000 0.00000 0.00000 0.00681 0.00000 82 6D-1 0.00150 -0.00366 -0.00433 0.00000 0.00166 83 6D+2 0.00021 -0.00037 0.00067 0.00000 -0.01422 84 6D-2 0.00000 0.00000 0.00000 0.01154 0.00000 85 7 H 1S 0.00969 -0.02324 -0.03191 0.00000 -0.00806 86 2S 0.00365 -0.00755 -0.00996 0.00000 -0.00592 87 3PX 0.00000 0.00000 0.00000 0.00330 0.00000 88 3PY 0.00080 -0.00110 -0.00095 0.00000 -0.00442 89 3PZ -0.00034 0.00024 -0.00016 0.00000 -0.00042 90 8 H 1S -0.00190 0.00366 0.00716 0.00000 0.00885 91 2S -0.00042 -0.00090 -0.00312 0.00000 0.01308 92 3PX 0.00000 0.00000 0.00000 -0.00069 0.00000 93 3PY 0.00031 -0.00044 -0.00026 0.00000 0.00029 94 3PZ -0.00013 0.00015 -0.00053 0.00000 -0.00020 95 9 H 1S -0.00063 0.00071 0.00074 0.00000 -0.00343 96 2S 0.00044 -0.00078 -0.00123 0.00000 -0.00407 97 3PX 0.00000 0.00000 0.00000 -0.00194 0.00000 98 3PY 0.00029 -0.00040 -0.00090 0.00000 -0.00029 99 3PZ 0.00004 -0.00011 -0.00011 0.00000 0.00073 100 10 H 1S 0.00874 -0.02098 -0.02439 0.00000 0.02389 101 2S 0.00434 -0.00837 -0.00878 0.00000 0.01202 102 3PX 0.00000 0.00000 0.00000 0.00317 0.00000 103 3PY -0.00002 -0.00016 -0.00016 0.00000 -0.00225 104 3PZ 0.00090 -0.00114 -0.00065 0.00000 -0.00189 76 77 78 79 80 76 4PZ 0.23655 77 5PX 0.00000 0.10712 78 5PY 0.05989 0.00000 0.14313 79 5PZ 0.13717 0.00000 0.06121 0.08685 80 6D 0 0.01339 0.00000 -0.00155 0.00663 0.00118 81 6D+1 0.00000 0.00503 0.00000 0.00000 0.00000 82 6D-1 0.01051 0.00000 0.00212 0.00563 0.00046 83 6D+2 0.00061 0.00000 -0.00923 -0.00157 0.00043 84 6D-2 0.00000 0.00852 0.00000 0.00000 0.00000 85 7 H 1S 0.02867 0.00000 0.00740 0.02570 0.00522 86 2S 0.01466 0.00000 0.00070 0.01019 0.00192 87 3PX 0.00000 0.00236 0.00000 0.00000 0.00000 88 3PY -0.00055 0.00000 -0.00313 -0.00071 0.00000 89 3PZ -0.00108 0.00000 0.00012 0.00015 0.00021 90 8 H 1S 0.02133 0.00000 0.00839 0.01986 -0.00022 91 2S 0.02254 0.00000 0.01147 0.01755 0.00052 92 3PX 0.00000 -0.00077 0.00000 0.00000 0.00000 93 3PY -0.00051 0.00000 0.00045 -0.00003 -0.00005 94 3PZ 0.00039 0.00000 -0.00003 -0.00023 0.00010 95 9 H 1S 0.00147 0.00000 -0.00597 -0.00041 -0.00032 96 2S -0.00196 0.00000 -0.00525 -0.00266 -0.00034 97 3PX 0.00000 -0.00179 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 -0.00029 0.00006 -0.00002 99 3PZ -0.00036 0.00000 0.00050 -0.00027 -0.00001 100 10 H 1S -0.01418 0.00000 0.02392 0.00250 0.00033 101 2S -0.01039 0.00000 0.01012 -0.00212 -0.00062 102 3PX 0.00000 0.00227 0.00000 0.00000 0.00000 103 3PY -0.00167 0.00000 -0.00126 -0.00091 0.00016 104 3PZ -0.00392 0.00000 -0.00202 -0.00265 -0.00029 81 82 83 84 85 81 6D+1 0.00055 82 6D-1 0.00000 0.00084 83 6D+2 0.00000 0.00009 0.00083 84 6D-2 0.00025 0.00000 0.00000 0.00081 85 7 H 1S 0.00000 -0.00261 0.00106 0.00000 0.19520 86 2S 0.00000 -0.00030 0.00067 0.00000 0.05298 87 3PX -0.00001 0.00000 0.00000 0.00029 0.00000 88 3PY 0.00000 0.00002 0.00021 0.00000 0.00000 89 3PZ 0.00000 -0.00039 -0.00002 0.00000 0.01565 90 8 H 1S 0.00000 0.00066 -0.00024 0.00000 0.00529 91 2S 0.00000 0.00062 -0.00057 0.00000 0.01054 92 3PX 0.00019 0.00000 0.00000 -0.00012 0.00000 93 3PY 0.00000 -0.00014 -0.00002 0.00000 0.00000 94 3PZ 0.00000 -0.00004 -0.00001 0.00000 0.00043 95 9 H 1S 0.00000 0.00091 -0.00002 0.00000 -0.00546 96 2S 0.00000 0.00064 0.00013 0.00000 -0.00933 97 3PX -0.00001 0.00000 0.00000 -0.00009 0.00000 98 3PY 0.00000 0.00001 0.00001 0.00000 -0.00015 99 3PZ 0.00000 0.00000 -0.00002 0.00000 -0.00054 100 10 H 1S 0.00000 -0.00575 -0.00174 0.00000 -0.00546 101 2S 0.00000 -0.00203 -0.00081 0.00000 -0.00933 102 3PX 0.00028 0.00000 0.00000 0.00012 0.00000 103 3PY 0.00000 -0.00037 0.00007 0.00000 0.00015 104 3PZ 0.00000 0.00008 0.00010 0.00000 -0.00054 86 87 88 89 90 86 2S 0.01542 87 3PX 0.00000 0.00014 88 3PY 0.00000 0.00000 0.00015 89 3PZ 0.00393 0.00000 0.00000 0.00141 90 8 H 1S 0.00419 0.00000 0.00000 0.00020 0.19077 91 2S 0.00463 0.00000 0.00000 0.00044 0.06440 92 3PX 0.00000 -0.00007 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 94 3PZ 0.00008 0.00000 0.00000 0.00001 -0.01517 95 9 H 1S -0.00748 0.00000 0.00036 0.00029 -0.01200 96 2S -0.00436 0.00000 0.00022 -0.00051 -0.00978 97 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 98 3PY 0.00042 0.00000 0.00003 -0.00008 0.00087 99 3PZ -0.00006 0.00000 -0.00005 -0.00003 -0.00141 100 10 H 1S -0.00748 0.00000 -0.00036 0.00029 -0.01200 101 2S -0.00436 0.00000 -0.00022 -0.00051 -0.00978 102 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 103 3PY -0.00042 0.00000 0.00003 0.00008 -0.00087 104 3PZ -0.00006 0.00000 0.00005 -0.00003 -0.00141 91 92 93 94 95 91 2S 0.02552 92 3PX 0.00000 0.00021 93 3PY 0.00000 0.00000 0.00013 94 3PZ -0.00449 0.00000 0.00000 0.00136 95 9 H 1S -0.00876 0.00000 -0.00158 0.00037 0.19368 96 2S -0.00494 0.00000 -0.00079 0.00062 0.05776 97 3PX 0.00000 0.00013 0.00000 0.00000 0.00000 98 3PY 0.00096 0.00000 0.00001 0.00004 -0.01379 99 3PZ -0.00066 0.00000 0.00004 0.00006 -0.00689 100 10 H 1S -0.00876 0.00000 0.00158 0.00037 -0.00828 101 2S -0.00494 0.00000 0.00079 0.00062 -0.00521 102 3PX 0.00000 0.00013 0.00000 0.00000 0.00000 103 3PY -0.00096 0.00000 0.00001 -0.00004 0.00011 104 3PZ -0.00066 0.00000 -0.00004 0.00006 0.00046 96 97 98 99 100 96 2S 0.01897 97 3PX 0.00000 0.00015 98 3PY -0.00368 0.00000 0.00117 99 3PZ -0.00187 0.00000 0.00048 0.00038 100 10 H 1S -0.00521 0.00000 -0.00011 0.00046 0.19368 101 2S -0.00253 0.00000 -0.00004 0.00036 0.05776 102 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 103 3PY 0.00004 0.00000 -0.00001 0.00001 0.01379 104 3PZ 0.00036 0.00000 -0.00001 0.00001 -0.00689 101 102 103 104 101 2S 0.01897 102 3PX 0.00000 0.00015 103 3PY 0.00368 0.00000 0.00117 104 3PZ -0.00187 0.00000 -0.00048 0.00038 Beta Density Matrix: 1 2 3 4 5 1 1 C 1S 1.03030 2 2S -0.05818 0.16222 3 3S -0.04634 0.09411 0.06128 4 4PX 0.00000 0.00000 0.00000 0.13364 5 4PY 0.00000 0.00000 0.00000 0.00000 0.19798 6 4PZ 0.00201 0.00050 -0.01165 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.09171 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.01640 9 5PZ -0.00072 0.00414 0.00200 0.00000 0.00000 10 6D 0 -0.00028 0.00164 0.00039 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00979 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.02003 13 6D+2 0.00213 -0.00605 -0.00299 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S -0.00157 0.00398 0.00481 0.00000 0.00000 16 2S 0.00432 -0.00921 -0.00908 0.00000 0.00000 17 3S -0.01542 0.01610 0.00648 0.00000 0.00000 18 4PX 0.00000 0.00000 0.00000 -0.05996 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 -0.01454 20 4PZ -0.00385 0.00965 0.01475 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 -0.05956 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 -0.02146 23 5PZ 0.01137 -0.01576 -0.00514 0.00000 0.00000 24 6D 0 0.00052 -0.00142 -0.00170 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00150 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00182 27 6D+2 0.00085 -0.00162 -0.00106 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S -0.00165 0.00328 0.00754 0.00000 0.00544 30 2S 0.00294 -0.00608 -0.01243 0.00000 -0.01281 31 3S 0.01805 -0.02841 -0.01696 0.00000 -0.00888 32 4PX 0.00000 0.00000 0.00000 -0.00364 0.00000 33 4PY -0.00229 0.00708 0.01404 0.00000 0.00668 34 4PZ -0.00623 0.01558 0.02390 0.00000 0.02317 35 5PX 0.00000 0.00000 0.00000 -0.00737 0.00000 36 5PY -0.01297 0.02148 0.01528 0.00000 0.01176 37 5PZ -0.00785 0.01649 0.01296 0.00000 0.02368 38 6D 0 0.00080 -0.00170 -0.00269 0.00000 -0.00137 39 6D+1 0.00000 0.00000 0.00000 -0.00973 0.00000 40 6D-1 -0.00253 0.00619 0.00373 0.00000 0.00932 41 6D+2 -0.00030 0.00021 0.00012 0.00000 -0.00067 42 6D-2 0.00000 0.00000 0.00000 0.00261 0.00000 43 4 C 1S -0.00165 0.00328 0.00754 0.00000 -0.00544 44 2S 0.00294 -0.00608 -0.01243 0.00000 0.01281 45 3S 0.01805 -0.02841 -0.01696 0.00000 0.00888 46 4PX 0.00000 0.00000 0.00000 -0.00364 0.00000 47 4PY 0.00229 -0.00708 -0.01404 0.00000 0.00668 48 4PZ -0.00623 0.01558 0.02390 0.00000 -0.02317 49 5PX 0.00000 0.00000 0.00000 -0.00737 0.00000 50 5PY 0.01297 -0.02148 -0.01528 0.00000 0.01176 51 5PZ -0.00785 0.01649 0.01296 0.00000 -0.02368 52 6D 0 0.00080 -0.00170 -0.00269 0.00000 0.00137 53 6D+1 0.00000 0.00000 0.00000 -0.00973 0.00000 54 6D-1 0.00253 -0.00619 -0.00373 0.00000 0.00932 55 6D+2 -0.00030 0.00021 0.00012 0.00000 0.00067 56 6D-2 0.00000 0.00000 0.00000 -0.00261 0.00000 57 5 N 1S 0.00635 -0.01009 0.00405 0.00000 -0.02578 58 2S -0.01059 0.01658 -0.00571 0.00000 0.05052 59 3S -0.00938 0.00434 -0.01237 0.00000 0.04985 60 4PX 0.00000 0.00000 0.00000 0.10299 0.00000 61 4PY 0.03612 -0.08331 -0.04469 0.00000 -0.13184 62 4PZ 0.01468 -0.02941 -0.02950 0.00000 -0.06185 63 5PX 0.00000 0.00000 0.00000 0.07386 0.00000 64 5PY 0.02208 -0.04754 -0.02540 0.00000 -0.08443 65 5PZ -0.00019 0.00195 -0.00448 0.00000 -0.02105 66 6D 0 0.00147 -0.00373 -0.00292 0.00000 -0.00399 67 6D+1 0.00000 0.00000 0.00000 -0.00050 0.00000 68 6D-1 -0.00196 0.00379 0.00294 0.00000 0.00512 69 6D+2 0.00332 -0.00667 -0.00349 0.00000 -0.00710 70 6D-2 0.00000 0.00000 0.00000 -0.00918 0.00000 71 6 N 1S 0.00635 -0.01009 0.00405 0.00000 0.02578 72 2S -0.01059 0.01658 -0.00571 0.00000 -0.05052 73 3S -0.00938 0.00434 -0.01237 0.00000 -0.04985 74 4PX 0.00000 0.00000 0.00000 0.10299 0.00000 75 4PY -0.03612 0.08331 0.04469 0.00000 -0.13184 76 4PZ 0.01468 -0.02941 -0.02950 0.00000 0.06185 77 5PX 0.00000 0.00000 0.00000 0.07386 0.00000 78 5PY -0.02208 0.04754 0.02540 0.00000 -0.08443 79 5PZ -0.00019 0.00195 -0.00448 0.00000 0.02105 80 6D 0 0.00147 -0.00373 -0.00292 0.00000 0.00399 81 6D+1 0.00000 0.00000 0.00000 -0.00050 0.00000 82 6D-1 0.00196 -0.00379 -0.00294 0.00000 0.00512 83 6D+2 0.00332 -0.00667 -0.00349 0.00000 0.00710 84 6D-2 0.00000 0.00000 0.00000 0.00918 0.00000 85 7 H 1S -0.04263 0.08815 0.05916 0.00000 0.00000 86 2S -0.00653 0.01580 0.01079 0.00000 0.00000 87 3PX 0.00000 0.00000 0.00000 0.00426 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00000 0.00456 89 3PZ -0.00528 0.01010 0.00658 0.00000 0.00000 90 8 H 1S -0.00192 0.00456 0.00647 0.00000 0.00000 91 2S -0.00466 0.00824 0.00462 0.00000 0.00000 92 3PX 0.00000 0.00000 0.00000 -0.00241 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 -0.00061 94 3PZ -0.00006 -0.00007 -0.00044 0.00000 0.00000 95 9 H 1S -0.00428 0.01297 0.01516 0.00000 0.02059 96 2S 0.00094 0.00106 0.00330 0.00000 0.01124 97 3PX 0.00000 0.00000 0.00000 -0.00028 0.00000 98 3PY 0.00015 -0.00019 -0.00053 0.00000 0.00032 99 3PZ 0.00021 -0.00055 -0.00025 0.00000 -0.00079 100 10 H 1S -0.00428 0.01297 0.01516 0.00000 -0.02059 101 2S 0.00094 0.00106 0.00330 0.00000 -0.01124 102 3PX 0.00000 0.00000 0.00000 -0.00028 0.00000 103 3PY -0.00015 0.00019 0.00053 0.00000 0.00032 104 3PZ 0.00021 -0.00055 -0.00025 0.00000 0.00079 6 7 8 9 10 6 4PZ 0.20750 7 5PX 0.00000 0.06449 8 5PY 0.00000 0.00000 0.00499 9 5PZ 0.07617 0.00000 0.00000 0.03389 10 6D 0 -0.00921 0.00000 0.00000 -0.00622 0.00267 11 6D+1 0.00000 0.00639 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00001 0.00000 0.00000 13 6D+2 -0.01098 0.00000 0.00000 -0.00585 0.00183 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00449 0.00000 0.00000 0.00291 0.00089 16 2S -0.00833 0.00000 0.00000 -0.00415 -0.00197 17 3S -0.01398 0.00000 0.00000 -0.00121 -0.00298 18 4PX 0.00000 -0.05572 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00378 0.00000 0.00000 20 4PZ 0.01188 0.00000 0.00000 0.00882 0.00077 21 5PX 0.00000 -0.05152 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00606 0.00000 0.00000 23 5PZ 0.00395 0.00000 0.00000 0.00339 -0.00067 24 6D 0 -0.00227 0.00000 0.00000 -0.00151 0.00069 25 6D+1 0.00000 0.00192 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00050 0.00000 0.00000 27 6D+2 -0.00145 0.00000 0.00000 -0.00040 0.00025 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.00488 0.00000 0.00076 0.01065 -0.00156 30 2S -0.01349 0.00000 -0.00384 -0.02015 0.00403 31 3S -0.02085 0.00000 -0.00431 -0.01439 0.00095 32 4PX 0.00000 -0.01309 0.00000 0.00000 0.00000 33 4PY 0.00520 0.00000 0.00451 0.00345 -0.00127 34 4PZ 0.01965 0.00000 0.01394 0.02193 -0.00934 35 5PX 0.00000 -0.01151 0.00000 0.00000 0.00000 36 5PY 0.00429 0.00000 0.00341 0.00301 -0.00041 37 5PZ 0.01711 0.00000 0.00132 0.00852 -0.00180 38 6D 0 0.00058 0.00000 -0.00079 -0.00107 0.00045 39 6D+1 0.00000 -0.00681 0.00000 0.00000 0.00000 40 6D-1 0.00754 0.00000 -0.00031 0.00213 0.00054 41 6D+2 -0.00101 0.00000 -0.00017 -0.00023 0.00009 42 6D-2 0.00000 0.00276 0.00000 0.00000 0.00000 43 4 C 1S 0.00488 0.00000 -0.00076 0.01065 -0.00156 44 2S -0.01349 0.00000 0.00384 -0.02015 0.00403 45 3S -0.02085 0.00000 0.00431 -0.01439 0.00095 46 4PX 0.00000 -0.01309 0.00000 0.00000 0.00000 47 4PY -0.00520 0.00000 0.00451 -0.00345 0.00127 48 4PZ 0.01965 0.00000 -0.01394 0.02193 -0.00934 49 5PX 0.00000 -0.01151 0.00000 0.00000 0.00000 50 5PY -0.00429 0.00000 0.00341 -0.00301 0.00041 51 5PZ 0.01711 0.00000 -0.00132 0.00852 -0.00180 52 6D 0 0.00058 0.00000 0.00079 -0.00107 0.00045 53 6D+1 0.00000 -0.00681 0.00000 0.00000 0.00000 54 6D-1 -0.00754 0.00000 -0.00031 -0.00213 -0.00054 55 6D+2 -0.00101 0.00000 0.00017 -0.00023 0.00009 56 6D-2 0.00000 -0.00276 0.00000 0.00000 0.00000 57 5 N 1S -0.01468 0.00000 -0.00346 -0.00386 0.00391 58 2S 0.02958 0.00000 0.01000 0.01150 -0.00807 59 3S 0.02732 0.00000 0.01072 0.01324 -0.01074 60 4PX 0.00000 0.06711 0.00000 0.00000 0.00000 61 4PY -0.07982 0.00000 0.00452 -0.02276 -0.00604 62 4PZ -0.02585 0.00000 -0.02168 -0.03352 0.01526 63 5PX 0.00000 0.04898 0.00000 0.00000 0.00000 64 5PY -0.03632 0.00000 0.00605 -0.00589 -0.00669 65 5PZ -0.01067 0.00000 -0.01232 -0.01820 0.01040 66 6D 0 -0.00755 0.00000 -0.00083 -0.00431 0.00090 67 6D+1 0.00000 -0.00090 0.00000 0.00000 0.00000 68 6D-1 -0.00175 0.00000 0.00142 0.00028 -0.00049 69 6D+2 -0.00620 0.00000 -0.00011 -0.00212 -0.00008 70 6D-2 0.00000 -0.00616 0.00000 0.00000 0.00000 71 6 N 1S -0.01468 0.00000 0.00346 -0.00386 0.00391 72 2S 0.02958 0.00000 -0.01000 0.01150 -0.00807 73 3S 0.02732 0.00000 -0.01072 0.01324 -0.01074 74 4PX 0.00000 0.06711 0.00000 0.00000 0.00000 75 4PY 0.07982 0.00000 0.00452 0.02276 0.00604 76 4PZ -0.02585 0.00000 0.02168 -0.03352 0.01526 77 5PX 0.00000 0.04898 0.00000 0.00000 0.00000 78 5PY 0.03632 0.00000 0.00605 0.00589 0.00669 79 5PZ -0.01067 0.00000 0.01232 -0.01820 0.01040 80 6D 0 -0.00755 0.00000 0.00083 -0.00431 0.00090 81 6D+1 0.00000 -0.00090 0.00000 0.00000 0.00000 82 6D-1 0.00175 0.00000 0.00142 -0.00028 0.00049 83 6D+2 -0.00620 0.00000 0.00011 -0.00212 -0.00008 84 6D-2 0.00000 0.00616 0.00000 0.00000 0.00000 85 7 H 1S -0.17131 0.00000 0.00000 -0.06522 0.01191 86 2S -0.05046 0.00000 0.00000 -0.01997 0.00400 87 3PX 0.00000 0.00291 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 89 3PZ -0.01253 0.00000 0.00000 -0.00421 0.00049 90 8 H 1S 0.00395 0.00000 0.00000 0.00240 0.00135 91 2S -0.00033 0.00000 0.00000 -0.00225 0.00285 92 3PX 0.00000 -0.00217 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 -0.00009 0.00000 0.00000 94 3PZ -0.00061 0.00000 0.00000 -0.00048 0.00013 95 9 H 1S 0.01216 0.00000 0.00595 0.00212 -0.00178 96 2S 0.01035 0.00000 0.00201 0.00408 -0.00114 97 3PX 0.00000 -0.00056 0.00000 0.00000 0.00000 98 3PY 0.00057 0.00000 -0.00053 0.00044 0.00023 99 3PZ -0.00012 0.00000 0.00006 0.00046 -0.00016 100 10 H 1S 0.01216 0.00000 -0.00595 0.00212 -0.00178 101 2S 0.01035 0.00000 -0.00201 0.00408 -0.00114 102 3PX 0.00000 -0.00056 0.00000 0.00000 0.00000 103 3PY -0.00057 0.00000 -0.00053 -0.00044 -0.00023 104 3PZ -0.00012 0.00000 -0.00006 0.00046 -0.00016 11 12 13 14 15 11 6D+1 0.00079 12 6D-1 0.00000 0.00312 13 6D+2 0.00000 0.00000 0.00177 14 6D-2 0.00000 0.00000 0.00000 0.00171 15 2 C 1S 0.00000 0.00000 0.00038 0.00000 1.03155 16 2S 0.00000 0.00000 -0.00113 0.00000 -0.05404 17 3S 0.00000 0.00000 -0.00316 0.00000 -0.07026 18 4PX -0.00129 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 -0.00278 0.00000 0.00000 0.00000 20 4PZ 0.00000 0.00000 0.00040 0.00000 0.00114 21 5PX -0.00210 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 -0.00540 0.00000 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00051 0.00000 0.00833 24 6D 0 0.00000 0.00000 0.00038 0.00000 0.00013 25 6D+1 -0.00008 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 -0.00028 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00016 0.00000 0.00216 28 6D-2 0.00000 0.00000 0.00000 0.00098 0.00000 29 3 C 1S 0.00000 -0.00107 -0.00155 0.00000 0.00819 30 2S 0.00000 0.00250 0.00339 0.00000 -0.01682 31 3S 0.00000 0.00205 0.00305 0.00000 0.00104 32 4PX 0.00199 0.00000 0.00000 0.01005 0.00000 33 4PY 0.00000 -0.00193 0.00052 0.00000 0.03232 34 4PZ 0.00000 -0.00627 -0.00528 0.00000 -0.01944 35 5PX 0.00083 0.00000 0.00000 0.00745 0.00000 36 5PY 0.00000 -0.00069 -0.00086 0.00000 0.00383 37 5PZ 0.00000 0.00183 -0.00161 0.00000 -0.00367 38 6D 0 0.00000 0.00068 0.00015 0.00000 0.00103 39 6D+1 -0.00069 0.00000 0.00000 -0.00108 0.00000 40 6D-1 0.00000 0.00128 0.00003 0.00000 0.00427 41 6D+2 0.00000 0.00008 0.00002 0.00000 0.00232 42 6D-2 -0.00002 0.00000 0.00000 -0.00013 0.00000 43 4 C 1S 0.00000 0.00107 -0.00155 0.00000 0.00819 44 2S 0.00000 -0.00250 0.00339 0.00000 -0.01682 45 3S 0.00000 -0.00205 0.00305 0.00000 0.00104 46 4PX 0.00199 0.00000 0.00000 -0.01005 0.00000 47 4PY 0.00000 -0.00193 -0.00052 0.00000 -0.03232 48 4PZ 0.00000 0.00627 -0.00528 0.00000 -0.01944 49 5PX 0.00083 0.00000 0.00000 -0.00745 0.00000 50 5PY 0.00000 -0.00069 0.00086 0.00000 -0.00383 51 5PZ 0.00000 -0.00183 -0.00161 0.00000 -0.00367 52 6D 0 0.00000 -0.00068 0.00015 0.00000 0.00103 53 6D+1 -0.00069 0.00000 0.00000 0.00108 0.00000 54 6D-1 0.00000 0.00128 -0.00003 0.00000 -0.00427 55 6D+2 0.00000 -0.00008 0.00002 0.00000 0.00232 56 6D-2 0.00002 0.00000 0.00000 -0.00013 0.00000 57 5 N 1S 0.00000 -0.00430 0.00435 0.00000 -0.00038 58 2S 0.00000 0.00734 -0.00832 0.00000 0.00133 59 3S 0.00000 0.00653 -0.00952 0.00000 -0.00490 60 4PX 0.00830 0.00000 0.00000 0.01324 0.00000 61 4PY 0.00000 -0.01873 0.00132 0.00000 -0.00530 62 4PZ 0.00000 0.00356 0.01092 0.00000 0.00797 63 5PX 0.00577 0.00000 0.00000 0.01051 0.00000 64 5PY 0.00000 -0.01306 -0.00165 0.00000 -0.00486 65 5PZ 0.00000 0.00343 0.00665 0.00000 0.00565 66 6D 0 0.00000 0.00011 0.00086 0.00000 0.00002 67 6D+1 0.00008 0.00000 0.00000 0.00076 0.00000 68 6D-1 0.00000 0.00000 -0.00037 0.00000 0.00068 69 6D+2 0.00000 -0.00088 0.00038 0.00000 -0.00048 70 6D-2 -0.00070 0.00000 0.00000 -0.00054 0.00000 71 6 N 1S 0.00000 0.00430 0.00435 0.00000 -0.00038 72 2S 0.00000 -0.00734 -0.00832 0.00000 0.00133 73 3S 0.00000 -0.00653 -0.00952 0.00000 -0.00490 74 4PX 0.00830 0.00000 0.00000 -0.01324 0.00000 75 4PY 0.00000 -0.01873 -0.00132 0.00000 0.00530 76 4PZ 0.00000 -0.00356 0.01092 0.00000 0.00797 77 5PX 0.00577 0.00000 0.00000 -0.01051 0.00000 78 5PY 0.00000 -0.01306 0.00165 0.00000 0.00486 79 5PZ 0.00000 -0.00343 0.00665 0.00000 0.00565 80 6D 0 0.00000 -0.00011 0.00086 0.00000 0.00002 81 6D+1 0.00008 0.00000 0.00000 -0.00076 0.00000 82 6D-1 0.00000 0.00000 0.00037 0.00000 -0.00068 83 6D+2 0.00000 0.00088 0.00038 0.00000 -0.00048 84 6D-2 0.00070 0.00000 0.00000 -0.00054 0.00000 85 7 H 1S 0.00000 0.00000 0.00786 0.00000 0.00038 86 2S 0.00000 0.00000 0.00294 0.00000 0.00070 87 3PX 0.00031 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00066 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00017 0.00000 -0.00015 90 8 H 1S 0.00000 0.00000 0.00060 0.00000 -0.04069 91 2S 0.00000 0.00000 0.00131 0.00000 -0.00666 92 3PX -0.00007 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00003 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00008 0.00000 0.00568 95 9 H 1S 0.00000 -0.00055 0.00018 0.00000 0.00869 96 2S 0.00000 0.00022 -0.00034 0.00000 0.00531 97 3PX 0.00006 0.00000 0.00000 0.00033 0.00000 98 3PY 0.00000 0.00027 0.00000 0.00000 0.00030 99 3PZ 0.00000 -0.00021 -0.00012 0.00000 -0.00067 100 10 H 1S 0.00000 0.00055 0.00018 0.00000 0.00869 101 2S 0.00000 -0.00022 -0.00034 0.00000 0.00531 102 3PX 0.00006 0.00000 0.00000 -0.00033 0.00000 103 3PY 0.00000 0.00027 0.00000 0.00000 -0.00030 104 3PZ 0.00000 0.00021 -0.00012 0.00000 -0.00067 16 17 18 19 20 16 2S 0.14279 17 3S 0.11736 0.10977 18 4PX 0.00000 0.00000 0.16263 19 4PY 0.00000 0.00000 0.00000 0.20460 20 4PZ -0.00561 0.00270 0.00000 0.00000 0.19376 21 5PX 0.00000 0.00000 0.12589 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.08885 0.00000 23 5PZ -0.01232 -0.01104 0.00000 0.00000 0.06785 24 6D 0 0.00063 0.00178 0.00000 0.00000 0.00894 25 6D+1 0.00000 0.00000 -0.00901 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 -0.01642 0.00000 27 6D+2 -0.00501 -0.00286 0.00000 0.00000 0.00702 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S -0.01621 -0.00286 0.00000 -0.03256 0.01892 30 2S 0.03100 0.00484 0.00000 0.06854 -0.04139 31 3S 0.00411 -0.01472 0.00000 0.04546 -0.03156 32 4PX 0.00000 0.00000 0.10024 0.00000 0.00000 33 4PY -0.06551 -0.06545 0.00000 -0.11521 0.06826 34 4PZ 0.03886 0.02942 0.00000 0.07533 -0.03587 35 5PX 0.00000 0.00000 0.06336 0.00000 0.00000 36 5PY -0.01183 -0.00902 0.00000 -0.04546 0.02139 37 5PZ 0.00700 0.00318 0.00000 0.00156 -0.00287 38 6D 0 -0.00225 -0.00145 0.00000 0.00205 0.00947 39 6D+1 0.00000 0.00000 0.00559 0.00000 0.00000 40 6D-1 -0.00851 -0.00800 0.00000 -0.01117 0.00041 41 6D+2 -0.00391 -0.00235 0.00000 -0.00079 0.00635 42 6D-2 0.00000 0.00000 -0.01022 0.00000 0.00000 43 4 C 1S -0.01621 -0.00286 0.00000 0.03256 0.01892 44 2S 0.03100 0.00484 0.00000 -0.06854 -0.04139 45 3S 0.00411 -0.01472 0.00000 -0.04546 -0.03156 46 4PX 0.00000 0.00000 0.10024 0.00000 0.00000 47 4PY 0.06551 0.06545 0.00000 -0.11521 -0.06826 48 4PZ 0.03886 0.02942 0.00000 -0.07533 -0.03587 49 5PX 0.00000 0.00000 0.06336 0.00000 0.00000 50 5PY 0.01183 0.00902 0.00000 -0.04546 -0.02139 51 5PZ 0.00700 0.00318 0.00000 -0.00156 -0.00287 52 6D 0 -0.00225 -0.00145 0.00000 -0.00205 0.00947 53 6D+1 0.00000 0.00000 0.00559 0.00000 0.00000 54 6D-1 0.00851 0.00800 0.00000 -0.01117 -0.00041 55 6D+2 -0.00391 -0.00235 0.00000 0.00079 0.00635 56 6D-2 0.00000 0.00000 0.01022 0.00000 0.00000 57 5 N 1S 0.00051 -0.00765 0.00000 0.00104 -0.00261 58 2S -0.00139 0.01075 0.00000 -0.00272 0.00622 59 3S 0.00905 0.02037 0.00000 -0.00761 0.00549 60 4PX 0.00000 0.00000 -0.01308 0.00000 0.00000 61 4PY 0.01224 0.00927 0.00000 0.01899 -0.01186 62 4PZ -0.01806 -0.03173 0.00000 -0.02223 0.02227 63 5PX 0.00000 0.00000 -0.01722 0.00000 0.00000 64 5PY 0.01203 0.01273 0.00000 0.02469 -0.01176 65 5PZ -0.01343 -0.02014 0.00000 -0.02032 0.02264 66 6D 0 -0.00008 -0.00126 0.00000 -0.00036 -0.00088 67 6D+1 0.00000 0.00000 0.00546 0.00000 0.00000 68 6D-1 -0.00140 -0.00040 0.00000 -0.00312 0.00080 69 6D+2 0.00098 0.00033 0.00000 0.00102 -0.00069 70 6D-2 0.00000 0.00000 0.00287 0.00000 0.00000 71 6 N 1S 0.00051 -0.00765 0.00000 -0.00104 -0.00261 72 2S -0.00139 0.01075 0.00000 0.00272 0.00622 73 3S 0.00905 0.02037 0.00000 0.00761 0.00549 74 4PX 0.00000 0.00000 -0.01308 0.00000 0.00000 75 4PY -0.01224 -0.00927 0.00000 0.01899 0.01186 76 4PZ -0.01806 -0.03173 0.00000 0.02223 0.02227 77 5PX 0.00000 0.00000 -0.01722 0.00000 0.00000 78 5PY -0.01203 -0.01273 0.00000 0.02469 0.01176 79 5PZ -0.01343 -0.02014 0.00000 0.02032 0.02264 80 6D 0 -0.00008 -0.00126 0.00000 0.00036 -0.00088 81 6D+1 0.00000 0.00000 0.00546 0.00000 0.00000 82 6D-1 0.00140 0.00040 0.00000 -0.00312 -0.00080 83 6D+2 0.00098 0.00033 0.00000 -0.00102 -0.00069 84 6D-2 0.00000 0.00000 -0.00287 0.00000 0.00000 85 7 H 1S -0.00253 0.01428 0.00000 0.00000 0.00211 86 2S -0.00163 0.00294 0.00000 0.00000 0.00336 87 3PX 0.00000 0.00000 -0.00184 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 -0.00087 0.00000 89 3PZ 0.00009 0.00212 0.00000 0.00000 0.00008 90 8 H 1S 0.07560 0.06930 0.00000 0.00000 0.16666 91 2S 0.01296 0.01379 0.00000 0.00000 0.06194 92 3PX 0.00000 0.00000 0.00587 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00484 0.00000 94 3PZ -0.00982 -0.00844 0.00000 0.00000 -0.01105 95 9 H 1S -0.01882 -0.03708 0.00000 -0.03157 0.00699 96 2S -0.00989 -0.01449 0.00000 -0.02193 -0.00183 97 3PX 0.00000 0.00000 0.00354 0.00000 0.00000 98 3PY -0.00067 0.00115 0.00000 -0.00203 0.00071 99 3PZ 0.00131 0.00192 0.00000 0.00164 -0.00250 100 10 H 1S -0.01882 -0.03708 0.00000 0.03157 0.00699 101 2S -0.00989 -0.01449 0.00000 0.02193 -0.00183 102 3PX 0.00000 0.00000 0.00354 0.00000 0.00000 103 3PY 0.00067 -0.00115 0.00000 -0.00203 -0.00071 104 3PZ 0.00131 0.00192 0.00000 -0.00164 -0.00250 21 22 23 24 25 21 5PX 0.09900 22 5PY 0.00000 0.05255 23 5PZ 0.00000 0.00000 0.02767 24 6D 0 0.00000 0.00000 0.00284 0.00112 25 6D+1 -0.00676 0.00000 0.00000 0.00000 0.00053 26 6D-1 0.00000 -0.00591 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00285 0.00074 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.00000 -0.00310 0.00732 0.00104 0.00000 30 2S 0.00000 0.01138 -0.01455 -0.00258 0.00000 31 3S 0.00000 0.00406 -0.00539 -0.00322 0.00000 32 4PX 0.07367 0.00000 0.00000 0.00000 -0.00610 33 4PY 0.00000 -0.05050 0.03270 -0.00150 0.00000 34 4PZ 0.00000 0.04308 -0.01371 -0.00854 0.00000 35 5PX 0.04716 0.00000 0.00000 0.00000 -0.00377 36 5PY 0.00000 -0.01796 0.00677 -0.00042 0.00000 37 5PZ 0.00000 -0.00603 -0.00253 -0.00255 0.00000 38 6D 0 0.00000 0.00002 0.00359 0.00106 0.00000 39 6D+1 0.00523 0.00000 0.00000 0.00000 -0.00018 40 6D-1 0.00000 -0.00762 -0.00012 -0.00033 0.00000 41 6D+2 0.00000 0.00003 0.00249 0.00049 0.00000 42 6D-2 -0.00777 0.00000 0.00000 0.00000 0.00059 43 4 C 1S 0.00000 0.00310 0.00732 0.00104 0.00000 44 2S 0.00000 -0.01138 -0.01455 -0.00258 0.00000 45 3S 0.00000 -0.00406 -0.00539 -0.00322 0.00000 46 4PX 0.07367 0.00000 0.00000 0.00000 -0.00610 47 4PY 0.00000 -0.05050 -0.03270 0.00150 0.00000 48 4PZ 0.00000 -0.04308 -0.01371 -0.00854 0.00000 49 5PX 0.04716 0.00000 0.00000 0.00000 -0.00377 50 5PY 0.00000 -0.01796 -0.00677 0.00042 0.00000 51 5PZ 0.00000 0.00603 -0.00253 -0.00255 0.00000 52 6D 0 0.00000 -0.00002 0.00359 0.00106 0.00000 53 6D+1 0.00523 0.00000 0.00000 0.00000 -0.00018 54 6D-1 0.00000 -0.00762 0.00012 0.00033 0.00000 55 6D+2 0.00000 -0.00003 0.00249 0.00049 0.00000 56 6D-2 0.00777 0.00000 0.00000 0.00000 -0.00059 57 5 N 1S 0.00000 -0.00166 0.00062 -0.00108 0.00000 58 2S 0.00000 0.00714 0.00378 0.00200 0.00000 59 3S 0.00000 0.00747 0.00517 0.00176 0.00000 60 4PX -0.02170 0.00000 0.00000 0.00000 -0.00088 61 4PY 0.00000 0.04640 0.00935 0.00051 0.00000 62 4PZ 0.00000 -0.03510 0.00821 0.00634 0.00000 63 5PX -0.02129 0.00000 0.00000 0.00000 -0.00015 64 5PY 0.00000 0.04126 0.00405 -0.00040 0.00000 65 5PZ 0.00000 -0.02673 0.00545 0.00365 0.00000 66 6D 0 0.00000 -0.00103 0.00008 0.00034 0.00000 67 6D+1 0.00405 0.00000 0.00000 0.00000 -0.00033 68 6D-1 0.00000 -0.00016 0.00028 -0.00027 0.00000 69 6D+2 0.00000 0.00186 0.00065 0.00009 0.00000 70 6D-2 0.00318 0.00000 0.00000 0.00000 -0.00003 71 6 N 1S 0.00000 0.00166 0.00062 -0.00108 0.00000 72 2S 0.00000 -0.00714 0.00378 0.00200 0.00000 73 3S 0.00000 -0.00747 0.00517 0.00176 0.00000 74 4PX -0.02170 0.00000 0.00000 0.00000 -0.00088 75 4PY 0.00000 0.04640 -0.00935 -0.00051 0.00000 76 4PZ 0.00000 0.03510 0.00821 0.00634 0.00000 77 5PX -0.02129 0.00000 0.00000 0.00000 -0.00015 78 5PY 0.00000 0.04126 -0.00405 0.00040 0.00000 79 5PZ 0.00000 0.02673 0.00545 0.00365 0.00000 80 6D 0 0.00000 0.00103 0.00008 0.00034 0.00000 81 6D+1 0.00405 0.00000 0.00000 0.00000 -0.00033 82 6D-1 0.00000 -0.00016 -0.00028 0.00027 0.00000 83 6D+2 0.00000 -0.00186 0.00065 0.00009 0.00000 84 6D-2 -0.00318 0.00000 0.00000 0.00000 0.00003 85 7 H 1S 0.00000 0.00000 -0.01060 0.00238 0.00000 86 2S 0.00000 0.00000 -0.00128 0.00145 0.00000 87 3PX -0.00184 0.00000 0.00000 0.00000 0.00004 88 3PY 0.00000 -0.00136 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 -0.00109 0.00003 0.00000 90 8 H 1S 0.00000 0.00000 0.05135 0.00918 0.00000 91 2S 0.00000 0.00000 0.01847 0.00423 0.00000 92 3PX 0.00457 0.00000 0.00000 0.00000 -0.00032 93 3PY 0.00000 0.00196 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 -0.00313 -0.00051 0.00000 95 9 H 1S 0.00000 -0.02438 0.00756 -0.00626 0.00000 96 2S 0.00000 -0.01256 0.00148 -0.00223 0.00000 97 3PX 0.00262 0.00000 0.00000 0.00000 -0.00021 98 3PY 0.00000 -0.00042 -0.00015 0.00050 0.00000 99 3PZ 0.00000 0.00164 -0.00106 0.00000 0.00000 100 10 H 1S 0.00000 0.02438 0.00756 -0.00626 0.00000 101 2S 0.00000 0.01256 0.00148 -0.00223 0.00000 102 3PX 0.00262 0.00000 0.00000 0.00000 -0.00021 103 3PY 0.00000 -0.00042 0.00015 -0.00050 0.00000 104 3PZ 0.00000 -0.00164 -0.00106 0.00000 0.00000 26 27 28 29 30 26 6D-1 0.00163 27 6D+2 0.00000 0.00076 28 6D-2 0.00000 0.00000 0.00056 29 3 C 1S 0.00384 0.00258 0.00000 1.03096 30 2S -0.00803 -0.00454 0.00000 -0.05741 0.15655 31 3S -0.00546 -0.00294 0.00000 -0.05397 0.10086 32 4PX 0.00000 0.00000 0.00572 0.00000 0.00000 33 4PY 0.01071 0.00147 0.00000 0.00128 -0.00578 34 4PZ -0.00157 -0.00638 0.00000 -0.00247 0.00149 35 5PX 0.00000 0.00000 0.00424 0.00000 0.00000 36 5PY 0.00475 0.00010 0.00000 0.00696 -0.01387 37 5PZ 0.00034 -0.00207 0.00000 -0.00861 0.01236 38 6D 0 -0.00064 0.00075 0.00000 -0.00160 0.00426 39 6D+1 0.00000 0.00000 -0.00061 0.00000 0.00000 40 6D-1 0.00082 -0.00005 0.00000 0.00061 -0.00107 41 6D+2 -0.00002 0.00052 0.00000 0.00119 -0.00389 42 6D-2 0.00000 0.00000 -0.00007 0.00000 0.00000 43 4 C 1S -0.00384 0.00258 0.00000 -0.00151 0.00304 44 2S 0.00803 -0.00454 0.00000 0.00304 -0.00638 45 3S 0.00546 -0.00294 0.00000 0.00712 -0.01092 46 4PX 0.00000 0.00000 -0.00572 0.00000 0.00000 47 4PY 0.01071 -0.00147 0.00000 0.00636 -0.01434 48 4PZ 0.00157 -0.00638 0.00000 0.00170 -0.00540 49 5PX 0.00000 0.00000 -0.00424 0.00000 0.00000 50 5PY 0.00475 -0.00010 0.00000 0.00603 -0.01077 51 5PZ -0.00034 -0.00207 0.00000 0.00171 -0.00235 52 6D 0 0.00064 0.00075 0.00000 0.00175 -0.00365 53 6D+1 0.00000 0.00000 0.00061 0.00000 0.00000 54 6D-1 0.00082 0.00005 0.00000 0.00061 -0.00138 55 6D+2 0.00002 0.00052 0.00000 0.00063 -0.00161 56 6D-2 0.00000 0.00000 -0.00007 0.00000 0.00000 57 5 N 1S 0.00102 -0.00085 0.00000 0.00632 -0.01064 58 2S -0.00159 0.00171 0.00000 -0.01039 0.01715 59 3S -0.00076 0.00154 0.00000 -0.00966 0.00760 60 4PX 0.00000 0.00000 0.00753 0.00000 0.00000 61 4PY 0.00020 0.00149 0.00000 0.00220 -0.00776 62 4PZ -0.00337 0.00299 0.00000 -0.03820 0.08474 63 5PX 0.00000 0.00000 0.00598 0.00000 0.00000 64 5PY -0.00047 0.00057 0.00000 0.00545 -0.01406 65 5PZ -0.00113 0.00159 0.00000 -0.02146 0.04405 66 6D 0 -0.00028 0.00013 0.00000 -0.00410 0.00806 67 6D+1 0.00000 0.00000 0.00044 0.00000 0.00000 68 6D-1 0.00052 -0.00007 0.00000 0.00134 -0.00321 69 6D+2 -0.00004 0.00011 0.00000 0.00010 0.00026 70 6D-2 0.00000 0.00000 -0.00031 0.00000 0.00000 71 6 N 1S -0.00102 -0.00085 0.00000 -0.00099 0.00157 72 2S 0.00159 0.00171 0.00000 0.00230 -0.00327 73 3S 0.00076 0.00154 0.00000 -0.00274 0.00309 74 4PX 0.00000 0.00000 -0.00753 0.00000 0.00000 75 4PY 0.00020 -0.00149 0.00000 0.00388 -0.00931 76 4PZ 0.00337 0.00299 0.00000 0.00189 -0.00320 77 5PX 0.00000 0.00000 -0.00598 0.00000 0.00000 78 5PY -0.00047 -0.00057 0.00000 -0.00026 -0.00206 79 5PZ 0.00113 0.00159 0.00000 0.00087 -0.00081 80 6D 0 0.00028 0.00013 0.00000 -0.00023 0.00073 81 6D+1 0.00000 0.00000 -0.00044 0.00000 0.00000 82 6D-1 0.00052 0.00007 0.00000 0.00066 -0.00148 83 6D+2 0.00004 0.00011 0.00000 -0.00010 0.00032 84 6D-2 0.00000 0.00000 -0.00031 0.00000 0.00000 85 7 H 1S 0.00000 0.00091 0.00000 -0.00400 0.01259 86 2S 0.00000 0.00085 0.00000 0.00037 0.00166 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY -0.00001 0.00000 0.00000 -0.00017 0.00045 89 3PZ 0.00000 -0.00002 0.00000 -0.00017 0.00043 90 8 H 1S 0.00000 0.00378 0.00000 0.00721 -0.01759 91 2S 0.00000 0.00226 0.00000 0.00343 -0.00768 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY -0.00046 0.00000 0.00000 -0.00090 0.00183 94 3PZ 0.00000 -0.00001 0.00000 -0.00015 0.00021 95 9 H 1S 0.00383 -0.00425 0.00000 -0.04096 0.08120 96 2S 0.00229 -0.00125 0.00000 -0.00583 0.01362 97 3PX 0.00000 0.00000 0.00019 0.00000 0.00000 98 3PY 0.00008 0.00042 0.00000 0.00484 -0.00898 99 3PZ -0.00005 0.00001 0.00000 0.00265 -0.00458 100 10 H 1S -0.00383 -0.00425 0.00000 -0.00383 0.00796 101 2S -0.00229 -0.00125 0.00000 -0.00202 0.00457 102 3PX 0.00000 0.00000 -0.00019 0.00000 0.00000 103 3PY 0.00008 -0.00042 0.00000 -0.00013 0.00012 104 3PZ 0.00005 0.00001 0.00000 -0.00019 0.00033 31 32 33 34 35 31 3S 0.07848 32 4PX 0.00000 0.13072 33 4PY 0.01045 0.00000 0.20972 34 4PZ 0.01182 0.00000 -0.00428 0.20226 35 5PX 0.00000 0.08756 0.00000 0.00000 0.05940 36 5PY -0.00973 0.00000 0.06549 0.00931 0.00000 37 5PZ 0.01074 0.00000 0.01974 0.04244 0.00000 38 6D 0 0.00118 0.00000 -0.00158 -0.01727 0.00000 39 6D+1 0.00000 -0.00516 0.00000 0.00000 -0.00360 40 6D-1 -0.00040 0.00000 0.01249 -0.00348 0.00000 41 6D+2 -0.00267 0.00000 0.00122 -0.00643 0.00000 42 6D-2 0.00000 -0.00741 0.00000 0.00000 -0.00472 43 4 C 1S 0.00712 0.00000 -0.00636 0.00170 0.00000 44 2S -0.01092 0.00000 0.01434 -0.00540 0.00000 45 3S -0.00131 0.00000 0.02563 0.00830 0.00000 46 4PX 0.00000 0.01276 0.00000 0.00000 0.00009 47 4PY -0.02563 0.00000 0.02355 -0.00864 0.00000 48 4PZ 0.00830 0.00000 0.00864 -0.00045 0.00000 49 5PX 0.00000 0.00009 0.00000 0.00000 -0.00545 50 5PY -0.00774 0.00000 0.02235 -0.00056 0.00000 51 5PZ -0.00308 0.00000 -0.00168 0.01143 0.00000 52 6D 0 -0.00361 0.00000 0.00587 -0.00365 0.00000 53 6D+1 0.00000 0.00746 0.00000 0.00000 0.00576 54 6D-1 0.00012 0.00000 0.00205 -0.00280 0.00000 55 6D+2 -0.00089 0.00000 0.00404 -0.00200 0.00000 56 6D-2 0.00000 0.00587 0.00000 0.00000 0.00357 57 5 N 1S 0.00544 0.00000 0.00070 0.02917 0.00000 58 2S -0.00646 0.00000 -0.00087 -0.05805 0.00000 59 3S -0.01035 0.00000 -0.00168 -0.04714 0.00000 60 4PX 0.00000 0.09893 0.00000 0.00000 0.06656 61 4PY 0.00704 0.00000 0.00608 0.01070 0.00000 62 4PZ 0.05198 0.00000 -0.00051 -0.16925 0.00000 63 5PX 0.00000 0.07120 0.00000 0.00000 0.04867 64 5PY -0.00407 0.00000 -0.00729 0.02526 0.00000 65 5PZ 0.02494 0.00000 0.01001 -0.09252 0.00000 66 6D 0 0.00539 0.00000 0.00036 -0.01013 0.00000 67 6D+1 0.00000 0.00831 0.00000 0.00000 0.00567 68 6D-1 -0.00201 0.00000 0.00700 0.00623 0.00000 69 6D+2 0.00140 0.00000 -0.00042 -0.00051 0.00000 70 6D-2 0.00000 -0.00382 0.00000 0.00000 -0.00239 71 6 N 1S 0.00413 0.00000 -0.00166 -0.00191 0.00000 72 2S -0.00212 0.00000 0.00314 0.00318 0.00000 73 3S 0.00499 0.00000 -0.00156 0.00741 0.00000 74 4PX 0.00000 -0.05641 0.00000 0.00000 -0.04861 75 4PY -0.03804 0.00000 0.00759 0.01095 0.00000 76 4PZ -0.01897 0.00000 0.01013 -0.00591 0.00000 77 5PX 0.00000 -0.05210 0.00000 0.00000 -0.04274 78 5PY -0.02335 0.00000 0.00193 0.00405 0.00000 79 5PZ -0.01444 0.00000 0.00537 -0.00484 0.00000 80 6D 0 0.00050 0.00000 -0.00022 -0.00101 0.00000 81 6D+1 0.00000 -0.00067 0.00000 0.00000 -0.00098 82 6D-1 -0.00202 0.00000 0.00170 0.00039 0.00000 83 6D+2 0.00204 0.00000 -0.00027 -0.00050 0.00000 84 6D-2 0.00000 -0.00250 0.00000 0.00000 -0.00230 85 7 H 1S 0.00148 0.00000 -0.00033 -0.02376 0.00000 86 2S -0.00054 0.00000 -0.00256 -0.01385 0.00000 87 3PX 0.00000 -0.00006 0.00000 0.00000 -0.00020 88 3PY 0.00043 0.00000 0.00001 -0.00097 0.00000 89 3PZ -0.00044 0.00000 0.00040 0.00008 0.00000 90 8 H 1S -0.02768 0.00000 0.01695 -0.02053 0.00000 91 2S -0.01301 0.00000 0.00763 -0.02231 0.00000 92 3PX 0.00000 0.00354 0.00000 0.00000 0.00225 93 3PY 0.00122 0.00000 -0.00340 0.00064 0.00000 94 3PZ 0.00148 0.00000 0.00031 -0.00135 0.00000 95 9 H 1S 0.06694 0.00000 0.15520 0.07311 0.00000 96 2S 0.01422 0.00000 0.05199 0.02213 0.00000 97 3PX 0.00000 0.00443 0.00000 0.00000 0.00296 98 3PY -0.00681 0.00000 -0.00844 -0.00720 0.00000 99 3PZ -0.00319 0.00000 -0.00646 0.00166 0.00000 100 10 H 1S 0.01563 0.00000 -0.01548 0.00862 0.00000 101 2S 0.00731 0.00000 -0.01176 0.00777 0.00000 102 3PX 0.00000 0.00055 0.00000 0.00000 0.00009 103 3PY 0.00097 0.00000 0.00015 -0.00015 0.00000 104 3PZ 0.00026 0.00000 -0.00025 0.00030 0.00000 36 37 38 39 40 36 5PY 0.02599 37 5PZ 0.00986 0.01986 38 6D 0 -0.00206 -0.00409 0.00238 39 6D+1 0.00000 0.00000 0.00000 0.00139 40 6D-1 0.00475 0.00381 -0.00037 0.00000 0.00274 41 6D+2 0.00003 -0.00199 0.00077 0.00000 -0.00008 42 6D-2 0.00000 0.00000 0.00000 -0.00019 0.00000 43 4 C 1S -0.00603 0.00171 0.00175 0.00000 -0.00061 44 2S 0.01077 -0.00235 -0.00365 0.00000 0.00138 45 3S 0.00774 -0.00308 -0.00361 0.00000 -0.00012 46 4PX 0.00000 0.00000 0.00000 0.00746 0.00000 47 4PY 0.02235 0.00168 -0.00587 0.00000 0.00205 48 4PZ 0.00056 0.01143 -0.00365 0.00000 0.00280 49 5PX 0.00000 0.00000 0.00000 0.00576 0.00000 50 5PY 0.01033 0.00017 -0.00248 0.00000 0.00115 51 5PZ -0.00017 0.00101 -0.00102 0.00000 -0.00071 52 6D 0 0.00248 -0.00102 0.00056 0.00000 0.00007 53 6D+1 0.00000 0.00000 0.00000 0.00004 0.00000 54 6D-1 0.00115 0.00071 -0.00007 0.00000 0.00003 55 6D+2 0.00118 -0.00032 0.00040 0.00000 0.00013 56 6D-2 0.00000 0.00000 0.00000 0.00035 0.00000 57 5 N 1S -0.00105 0.00636 -0.00666 0.00000 0.00195 58 2S -0.00112 -0.01940 0.01235 0.00000 -0.00462 59 3S -0.00110 -0.02008 0.01153 0.00000 -0.00668 60 4PX 0.00000 0.00000 0.00000 -0.01551 0.00000 61 4PY -0.01216 -0.04205 0.00180 0.00000 -0.02144 62 4PZ -0.01845 -0.02434 0.01435 0.00000 0.00493 63 5PX 0.00000 0.00000 0.00000 -0.01183 0.00000 64 5PY -0.00951 -0.02745 0.00056 0.00000 -0.01582 65 5PZ -0.00383 -0.00659 0.00703 0.00000 0.00622 66 6D 0 -0.00144 -0.00245 0.00101 0.00000 -0.00032 67 6D+1 0.00000 0.00000 0.00000 -0.00040 0.00000 68 6D-1 0.00328 0.00151 -0.00056 0.00000 0.00020 69 6D+2 -0.00124 -0.00235 0.00010 0.00000 -0.00112 70 6D-2 0.00000 0.00000 0.00000 0.00100 0.00000 71 6 N 1S -0.00299 -0.00120 -0.00034 0.00000 0.00092 72 2S 0.00372 0.00339 0.00077 0.00000 -0.00174 73 3S 0.00028 0.00333 0.00133 0.00000 -0.00367 74 4PX 0.00000 0.00000 0.00000 0.00111 0.00000 75 4PY 0.01093 -0.01176 -0.00070 0.00000 -0.00184 76 4PZ 0.00853 -0.01233 0.00137 0.00000 0.00021 77 5PX 0.00000 0.00000 0.00000 0.00136 0.00000 78 5PY 0.00486 -0.01289 0.00039 0.00000 -0.00264 79 5PZ 0.00568 -0.00785 0.00121 0.00000 0.00032 80 6D 0 -0.00005 -0.00099 -0.00001 0.00000 -0.00021 81 6D+1 0.00000 0.00000 0.00000 0.00056 0.00000 82 6D-1 0.00114 -0.00022 -0.00016 0.00000 0.00016 83 6D+2 -0.00070 0.00007 0.00000 0.00000 -0.00009 84 6D-2 0.00000 0.00000 0.00000 -0.00032 0.00000 85 7 H 1S 0.00799 -0.00764 -0.00015 0.00000 -0.00169 86 2S 0.00052 -0.00497 0.00062 0.00000 -0.00086 87 3PX 0.00000 0.00000 0.00000 -0.00031 0.00000 88 3PY 0.00005 0.00058 0.00009 0.00000 0.00033 89 3PZ 0.00116 0.00002 -0.00012 0.00000 -0.00014 90 8 H 1S 0.01071 -0.00128 0.00787 0.00000 -0.00426 91 2S 0.00440 -0.00333 0.00387 0.00000 -0.00023 92 3PX 0.00000 0.00000 0.00000 0.00022 0.00000 93 3PY -0.00143 -0.00020 0.00016 0.00000 -0.00028 94 3PZ -0.00054 -0.00059 -0.00033 0.00000 0.00053 95 9 H 1S 0.04750 0.04245 -0.00634 0.00000 0.01018 96 2S 0.01672 0.01355 -0.00274 0.00000 0.00417 97 3PX 0.00000 0.00000 0.00000 -0.00016 0.00000 98 3PY -0.00225 -0.00278 0.00039 0.00000 -0.00017 99 3PZ -0.00166 -0.00095 -0.00028 0.00000 -0.00047 100 10 H 1S -0.01343 0.00010 0.00068 0.00000 -0.00056 101 2S -0.00757 -0.00007 0.00011 0.00000 -0.00070 102 3PX 0.00000 0.00000 0.00000 0.00026 0.00000 103 3PY -0.00033 0.00025 -0.00007 0.00000 0.00008 104 3PZ 0.00009 0.00039 -0.00016 0.00000 0.00007 41 42 43 44 45 41 6D+2 0.00051 42 6D-2 0.00000 0.00066 43 4 C 1S 0.00063 0.00000 1.03096 44 2S -0.00161 0.00000 -0.05741 0.15655 45 3S -0.00089 0.00000 -0.05397 0.10086 0.07848 46 4PX 0.00000 -0.00587 0.00000 0.00000 0.00000 47 4PY -0.00404 0.00000 -0.00128 0.00578 -0.01045 48 4PZ -0.00200 0.00000 -0.00247 0.00149 0.01182 49 5PX 0.00000 -0.00357 0.00000 0.00000 0.00000 50 5PY -0.00118 0.00000 -0.00696 0.01387 0.00973 51 5PZ -0.00032 0.00000 -0.00861 0.01236 0.01074 52 6D 0 0.00040 0.00000 -0.00160 0.00426 0.00118 53 6D+1 0.00000 -0.00035 0.00000 0.00000 0.00000 54 6D-1 -0.00013 0.00000 -0.00061 0.00107 0.00040 55 6D+2 0.00031 0.00000 0.00119 -0.00389 -0.00267 56 6D-2 0.00000 -0.00064 0.00000 0.00000 0.00000 57 5 N 1S -0.00181 0.00000 -0.00099 0.00157 0.00413 58 2S 0.00350 0.00000 0.00230 -0.00327 -0.00212 59 3S 0.00342 0.00000 -0.00274 0.00309 0.00499 60 4PX 0.00000 -0.00121 0.00000 0.00000 0.00000 61 4PY 0.00179 0.00000 -0.00388 0.00931 0.03804 62 4PZ 0.00256 0.00000 0.00189 -0.00320 -0.01897 63 5PX 0.00000 -0.00042 0.00000 0.00000 0.00000 64 5PY 0.00109 0.00000 0.00026 0.00206 0.02335 65 5PZ 0.00126 0.00000 0.00087 -0.00081 -0.01444 66 6D 0 0.00014 0.00000 -0.00023 0.00073 0.00050 67 6D+1 0.00000 -0.00042 0.00000 0.00000 0.00000 68 6D-1 -0.00003 0.00000 -0.00066 0.00148 0.00202 69 6D+2 0.00007 0.00000 -0.00010 0.00032 0.00204 70 6D-2 0.00000 -0.00005 0.00000 0.00000 0.00000 71 6 N 1S -0.00034 0.00000 0.00632 -0.01064 0.00544 72 2S 0.00062 0.00000 -0.01039 0.01715 -0.00646 73 3S 0.00050 0.00000 -0.00966 0.00760 -0.01035 74 4PX 0.00000 0.00082 0.00000 0.00000 0.00000 75 4PY 0.00005 0.00000 -0.00220 0.00776 -0.00704 76 4PZ 0.00094 0.00000 -0.03820 0.08474 0.05198 77 5PX 0.00000 0.00119 0.00000 0.00000 0.00000 78 5PY 0.00044 0.00000 -0.00545 0.01406 0.00407 79 5PZ 0.00083 0.00000 -0.02146 0.04405 0.02494 80 6D 0 0.00002 0.00000 -0.00410 0.00806 0.00539 81 6D+1 0.00000 -0.00030 0.00000 0.00000 0.00000 82 6D-1 -0.00011 0.00000 -0.00134 0.00321 0.00201 83 6D+2 -0.00001 0.00000 0.00010 0.00026 0.00140 84 6D-2 0.00000 0.00014 0.00000 0.00000 0.00000 85 7 H 1S 0.00127 0.00000 -0.00400 0.01259 0.00148 86 2S 0.00064 0.00000 0.00037 0.00166 -0.00054 87 3PX 0.00000 0.00008 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00017 -0.00045 -0.00043 89 3PZ 0.00009 0.00000 -0.00017 0.00043 -0.00044 90 8 H 1S 0.00354 0.00000 0.00721 -0.01759 -0.02768 91 2S 0.00186 0.00000 0.00343 -0.00768 -0.01301 92 3PX 0.00000 -0.00037 0.00000 0.00000 0.00000 93 3PY 0.00001 0.00000 0.00090 -0.00183 -0.00122 94 3PZ -0.00007 0.00000 -0.00015 0.00021 0.00148 95 9 H 1S -0.00417 0.00000 -0.00383 0.00796 0.01563 96 2S -0.00129 0.00000 -0.00202 0.00457 0.00731 97 3PX 0.00000 -0.00026 0.00000 0.00000 0.00000 98 3PY 0.00038 0.00000 0.00013 -0.00012 -0.00097 99 3PZ 0.00000 0.00000 -0.00019 0.00033 0.00026 100 10 H 1S 0.00112 0.00000 -0.04096 0.08120 0.06694 101 2S 0.00023 0.00000 -0.00583 0.01362 0.01422 102 3PX 0.00000 -0.00021 0.00000 0.00000 0.00000 103 3PY 0.00002 0.00000 -0.00484 0.00898 0.00681 104 3PZ -0.00014 0.00000 0.00265 -0.00458 -0.00319 46 47 48 49 50 46 4PX 0.13072 47 4PY 0.00000 0.20972 48 4PZ 0.00000 0.00428 0.20226 49 5PX 0.08756 0.00000 0.00000 0.05940 50 5PY 0.00000 0.06549 -0.00931 0.00000 0.02599 51 5PZ 0.00000 -0.01974 0.04244 0.00000 -0.00986 52 6D 0 0.00000 0.00158 -0.01727 0.00000 0.00206 53 6D+1 -0.00516 0.00000 0.00000 -0.00360 0.00000 54 6D-1 0.00000 0.01249 0.00348 0.00000 0.00475 55 6D+2 0.00000 -0.00122 -0.00643 0.00000 -0.00003 56 6D-2 0.00741 0.00000 0.00000 0.00472 0.00000 57 5 N 1S 0.00000 0.00166 -0.00191 0.00000 0.00299 58 2S 0.00000 -0.00314 0.00318 0.00000 -0.00372 59 3S 0.00000 0.00156 0.00741 0.00000 -0.00028 60 4PX -0.05641 0.00000 0.00000 -0.04861 0.00000 61 4PY 0.00000 0.00759 -0.01095 0.00000 0.01093 62 4PZ 0.00000 -0.01013 -0.00591 0.00000 -0.00853 63 5PX -0.05210 0.00000 0.00000 -0.04274 0.00000 64 5PY 0.00000 0.00193 -0.00405 0.00000 0.00486 65 5PZ 0.00000 -0.00537 -0.00484 0.00000 -0.00568 66 6D 0 0.00000 0.00022 -0.00101 0.00000 0.00005 67 6D+1 -0.00067 0.00000 0.00000 -0.00098 0.00000 68 6D-1 0.00000 0.00170 -0.00039 0.00000 0.00114 69 6D+2 0.00000 0.00027 -0.00050 0.00000 0.00070 70 6D-2 0.00250 0.00000 0.00000 0.00230 0.00000 71 6 N 1S 0.00000 -0.00070 0.02917 0.00000 0.00105 72 2S 0.00000 0.00087 -0.05805 0.00000 0.00112 73 3S 0.00000 0.00168 -0.04714 0.00000 0.00110 74 4PX 0.09893 0.00000 0.00000 0.06656 0.00000 75 4PY 0.00000 0.00608 -0.01070 0.00000 -0.01216 76 4PZ 0.00000 0.00051 -0.16925 0.00000 0.01845 77 5PX 0.07120 0.00000 0.00000 0.04867 0.00000 78 5PY 0.00000 -0.00729 -0.02526 0.00000 -0.00951 79 5PZ 0.00000 -0.01001 -0.09252 0.00000 0.00383 80 6D 0 0.00000 -0.00036 -0.01013 0.00000 0.00144 81 6D+1 0.00831 0.00000 0.00000 0.00567 0.00000 82 6D-1 0.00000 0.00700 -0.00623 0.00000 0.00328 83 6D+2 0.00000 0.00042 -0.00051 0.00000 0.00124 84 6D-2 0.00382 0.00000 0.00000 0.00239 0.00000 85 7 H 1S 0.00000 0.00033 -0.02376 0.00000 -0.00799 86 2S 0.00000 0.00256 -0.01385 0.00000 -0.00052 87 3PX -0.00006 0.00000 0.00000 -0.00020 0.00000 88 3PY 0.00000 0.00001 0.00097 0.00000 0.00005 89 3PZ 0.00000 -0.00040 0.00008 0.00000 -0.00116 90 8 H 1S 0.00000 -0.01695 -0.02053 0.00000 -0.01071 91 2S 0.00000 -0.00763 -0.02231 0.00000 -0.00440 92 3PX 0.00354 0.00000 0.00000 0.00225 0.00000 93 3PY 0.00000 -0.00340 -0.00064 0.00000 -0.00143 94 3PZ 0.00000 -0.00031 -0.00135 0.00000 0.00054 95 9 H 1S 0.00000 0.01548 0.00862 0.00000 0.01343 96 2S 0.00000 0.01176 0.00777 0.00000 0.00757 97 3PX 0.00055 0.00000 0.00000 0.00009 0.00000 98 3PY 0.00000 0.00015 0.00015 0.00000 -0.00033 99 3PZ 0.00000 0.00025 0.00030 0.00000 -0.00009 100 10 H 1S 0.00000 -0.15520 0.07311 0.00000 -0.04750 101 2S 0.00000 -0.05199 0.02213 0.00000 -0.01672 102 3PX 0.00443 0.00000 0.00000 0.00296 0.00000 103 3PY 0.00000 -0.00844 0.00720 0.00000 -0.00225 104 3PZ 0.00000 0.00646 0.00166 0.00000 0.00166 51 52 53 54 55 51 5PZ 0.01986 52 6D 0 -0.00409 0.00238 53 6D+1 0.00000 0.00000 0.00139 54 6D-1 -0.00381 0.00037 0.00000 0.00274 55 6D+2 -0.00199 0.00077 0.00000 0.00008 0.00051 56 6D-2 0.00000 0.00000 0.00019 0.00000 0.00000 57 5 N 1S -0.00120 -0.00034 0.00000 -0.00092 -0.00034 58 2S 0.00339 0.00077 0.00000 0.00174 0.00062 59 3S 0.00333 0.00133 0.00000 0.00367 0.00050 60 4PX 0.00000 0.00000 0.00111 0.00000 0.00000 61 4PY 0.01176 0.00070 0.00000 -0.00184 -0.00005 62 4PZ -0.01233 0.00137 0.00000 -0.00021 0.00094 63 5PX 0.00000 0.00000 0.00136 0.00000 0.00000 64 5PY 0.01289 -0.00039 0.00000 -0.00264 -0.00044 65 5PZ -0.00785 0.00121 0.00000 -0.00032 0.00083 66 6D 0 -0.00099 -0.00001 0.00000 0.00021 0.00002 67 6D+1 0.00000 0.00000 0.00056 0.00000 0.00000 68 6D-1 0.00022 0.00016 0.00000 0.00016 0.00011 69 6D+2 0.00007 0.00000 0.00000 0.00009 -0.00001 70 6D-2 0.00000 0.00000 0.00032 0.00000 0.00000 71 6 N 1S 0.00636 -0.00666 0.00000 -0.00195 -0.00181 72 2S -0.01940 0.01235 0.00000 0.00462 0.00350 73 3S -0.02008 0.01153 0.00000 0.00668 0.00342 74 4PX 0.00000 0.00000 -0.01551 0.00000 0.00000 75 4PY 0.04205 -0.00180 0.00000 -0.02144 -0.00179 76 4PZ -0.02434 0.01435 0.00000 -0.00493 0.00256 77 5PX 0.00000 0.00000 -0.01183 0.00000 0.00000 78 5PY 0.02745 -0.00056 0.00000 -0.01582 -0.00109 79 5PZ -0.00659 0.00703 0.00000 -0.00622 0.00126 80 6D 0 -0.00245 0.00101 0.00000 0.00032 0.00014 81 6D+1 0.00000 0.00000 -0.00040 0.00000 0.00000 82 6D-1 -0.00151 0.00056 0.00000 0.00020 0.00003 83 6D+2 -0.00235 0.00010 0.00000 0.00112 0.00007 84 6D-2 0.00000 0.00000 -0.00100 0.00000 0.00000 85 7 H 1S -0.00764 -0.00015 0.00000 0.00169 0.00127 86 2S -0.00497 0.00062 0.00000 0.00086 0.00064 87 3PX 0.00000 0.00000 -0.00031 0.00000 0.00000 88 3PY -0.00058 -0.00009 0.00000 0.00033 0.00000 89 3PZ 0.00002 -0.00012 0.00000 0.00014 0.00009 90 8 H 1S -0.00128 0.00787 0.00000 0.00426 0.00354 91 2S -0.00333 0.00387 0.00000 0.00023 0.00186 92 3PX 0.00000 0.00000 0.00022 0.00000 0.00000 93 3PY 0.00020 -0.00016 0.00000 -0.00028 -0.00001 94 3PZ -0.00059 -0.00033 0.00000 -0.00053 -0.00007 95 9 H 1S 0.00010 0.00068 0.00000 0.00056 0.00112 96 2S -0.00007 0.00011 0.00000 0.00070 0.00023 97 3PX 0.00000 0.00000 0.00026 0.00000 0.00000 98 3PY -0.00025 0.00007 0.00000 0.00008 -0.00002 99 3PZ 0.00039 -0.00016 0.00000 -0.00007 -0.00014 100 10 H 1S 0.04245 -0.00634 0.00000 -0.01018 -0.00417 101 2S 0.01355 -0.00274 0.00000 -0.00417 -0.00129 102 3PX 0.00000 0.00000 -0.00016 0.00000 0.00000 103 3PY 0.00278 -0.00039 0.00000 -0.00017 -0.00038 104 3PZ -0.00095 -0.00028 0.00000 0.00047 0.00000 56 57 58 59 60 56 6D-2 0.00066 57 5 N 1S 0.00000 1.03865 58 2S 0.00000 -0.07484 0.19364 59 3S 0.00000 -0.10374 0.19933 0.21126 60 4PX -0.00082 0.00000 0.00000 0.00000 0.18972 61 4PY 0.00000 -0.01922 0.04737 0.06875 0.00000 62 4PZ 0.00000 0.01241 -0.02991 -0.05004 0.00000 63 5PX -0.00119 0.00000 0.00000 0.00000 0.14198 64 5PY 0.00000 -0.01782 0.05037 0.06659 0.00000 65 5PZ 0.00000 0.01221 -0.03406 -0.04896 0.00000 66 6D 0 0.00000 -0.00092 0.00216 0.00145 0.00000 67 6D+1 0.00030 0.00000 0.00000 0.00000 0.00681 68 6D-1 0.00000 -0.00150 0.00366 0.00433 0.00000 69 6D+2 0.00000 0.00021 -0.00037 0.00067 0.00000 70 6D-2 0.00014 0.00000 0.00000 0.00000 -0.01154 71 6 N 1S 0.00000 0.00037 -0.00062 -0.00719 0.00000 72 2S 0.00000 -0.00062 0.00156 0.01386 0.00000 73 3S 0.00000 -0.00719 0.01386 0.02981 0.00000 74 4PX 0.00121 0.00000 0.00000 0.00000 -0.01483 75 4PY 0.00000 0.00513 -0.00967 -0.02439 0.00000 76 4PZ 0.00000 0.00248 -0.00443 -0.01087 0.00000 77 5PX 0.00042 0.00000 0.00000 0.00000 -0.02038 78 5PY 0.00000 0.00222 -0.00434 -0.01540 0.00000 79 5PZ 0.00000 0.00258 -0.00664 -0.01424 0.00000 80 6D 0 0.00000 0.00097 -0.00167 -0.00140 0.00000 81 6D+1 0.00042 0.00000 0.00000 0.00000 -0.00501 82 6D-1 0.00000 -0.00043 0.00079 0.00081 0.00000 83 6D+2 0.00000 0.00011 -0.00008 0.00074 0.00000 84 6D-2 -0.00005 0.00000 0.00000 0.00000 0.00321 85 7 H 1S 0.00000 0.00969 -0.02324 -0.03191 0.00000 86 2S 0.00000 0.00365 -0.00755 -0.00996 0.00000 87 3PX -0.00008 0.00000 0.00000 0.00000 0.00330 88 3PY 0.00000 -0.00080 0.00110 0.00095 0.00000 89 3PZ 0.00000 -0.00034 0.00024 -0.00016 0.00000 90 8 H 1S 0.00000 -0.00190 0.00366 0.00716 0.00000 91 2S 0.00000 -0.00042 -0.00090 -0.00312 0.00000 92 3PX 0.00037 0.00000 0.00000 0.00000 -0.00069 93 3PY 0.00000 -0.00031 0.00044 0.00026 0.00000 94 3PZ 0.00000 -0.00013 0.00015 -0.00053 0.00000 95 9 H 1S 0.00000 0.00874 -0.02098 -0.02439 0.00000 96 2S 0.00000 0.00434 -0.00837 -0.00878 0.00000 97 3PX 0.00021 0.00000 0.00000 0.00000 0.00317 98 3PY 0.00000 0.00002 0.00016 0.00016 0.00000 99 3PZ 0.00000 0.00090 -0.00114 -0.00065 0.00000 100 10 H 1S 0.00000 -0.00063 0.00071 0.00074 0.00000 101 2S 0.00000 0.00044 -0.00078 -0.00123 0.00000 102 3PX 0.00026 0.00000 0.00000 0.00000 -0.00194 103 3PY 0.00000 -0.00029 0.00040 0.00090 0.00000 104 3PZ 0.00000 0.00004 -0.00011 -0.00011 0.00000 61 62 63 64 65 61 4PY 0.28002 62 4PZ -0.04237 0.23655 63 5PX 0.00000 0.00000 0.10712 64 5PY 0.19518 -0.05989 0.00000 0.14313 65 5PZ -0.06169 0.13717 0.00000 -0.06121 0.08685 66 6D 0 0.00510 0.01339 0.00000 0.00155 0.00663 67 6D+1 0.00000 0.00000 0.00503 0.00000 0.00000 68 6D-1 0.00166 -0.01051 0.00000 0.00212 -0.00563 69 6D+2 0.01422 0.00061 0.00000 0.00923 -0.00157 70 6D-2 0.00000 0.00000 -0.00852 0.00000 0.00000 71 6 N 1S -0.00513 0.00248 0.00000 -0.00222 0.00258 72 2S 0.00967 -0.00443 0.00000 0.00434 -0.00664 73 3S 0.02439 -0.01087 0.00000 0.01540 -0.01424 74 4PX 0.00000 0.00000 -0.02038 0.00000 0.00000 75 4PY 0.05216 -0.00148 0.00000 0.04974 0.00183 76 4PZ 0.00148 0.00490 0.00000 -0.00335 0.00870 77 5PX 0.00000 0.00000 -0.02175 0.00000 0.00000 78 5PY 0.04974 0.00335 0.00000 0.04254 0.00252 79 5PZ -0.00183 0.00870 0.00000 -0.00252 0.01060 80 6D 0 0.00202 0.00156 0.00000 0.00023 0.00086 81 6D+1 0.00000 0.00000 -0.00435 0.00000 0.00000 82 6D-1 -0.00027 -0.00187 0.00000 -0.00008 -0.00089 83 6D+2 -0.00011 0.00009 0.00000 -0.00098 -0.00033 84 6D-2 0.00000 0.00000 0.00191 0.00000 0.00000 85 7 H 1S 0.00806 0.02867 0.00000 -0.00740 0.02570 86 2S 0.00592 0.01466 0.00000 -0.00070 0.01019 87 3PX 0.00000 0.00000 0.00236 0.00000 0.00000 88 3PY -0.00442 0.00055 0.00000 -0.00313 0.00071 89 3PZ 0.00042 -0.00108 0.00000 -0.00012 0.00015 90 8 H 1S -0.00885 0.02133 0.00000 -0.00839 0.01986 91 2S -0.01308 0.02254 0.00000 -0.01147 0.01755 92 3PX 0.00000 0.00000 -0.00077 0.00000 0.00000 93 3PY 0.00029 0.00051 0.00000 0.00045 0.00003 94 3PZ 0.00020 0.00039 0.00000 0.00003 -0.00023 95 9 H 1S -0.02389 -0.01418 0.00000 -0.02392 0.00250 96 2S -0.01202 -0.01039 0.00000 -0.01012 -0.00212 97 3PX 0.00000 0.00000 0.00227 0.00000 0.00000 98 3PY -0.00225 0.00167 0.00000 -0.00126 0.00091 99 3PZ 0.00189 -0.00392 0.00000 0.00202 -0.00265 100 10 H 1S 0.00343 0.00147 0.00000 0.00597 -0.00041 101 2S 0.00407 -0.00196 0.00000 0.00525 -0.00266 102 3PX 0.00000 0.00000 -0.00179 0.00000 0.00000 103 3PY -0.00029 0.00000 0.00000 -0.00029 -0.00006 104 3PZ -0.00073 -0.00036 0.00000 -0.00050 -0.00027 66 67 68 69 70 66 6D 0 0.00118 67 6D+1 0.00000 0.00055 68 6D-1 -0.00046 0.00000 0.00084 69 6D+2 0.00043 0.00000 -0.00009 0.00083 70 6D-2 0.00000 -0.00025 0.00000 0.00000 0.00081 71 6 N 1S 0.00097 0.00000 0.00043 0.00011 0.00000 72 2S -0.00167 0.00000 -0.00079 -0.00008 0.00000 73 3S -0.00140 0.00000 -0.00081 0.00074 0.00000 74 4PX 0.00000 -0.00501 0.00000 0.00000 -0.00321 75 4PY -0.00202 0.00000 -0.00027 0.00011 0.00000 76 4PZ 0.00156 0.00000 0.00187 0.00009 0.00000 77 5PX 0.00000 -0.00435 0.00000 0.00000 -0.00191 78 5PY -0.00023 0.00000 -0.00008 0.00098 0.00000 79 5PZ 0.00086 0.00000 0.00089 -0.00033 0.00000 80 6D 0 0.00034 0.00000 0.00007 0.00021 0.00000 81 6D+1 0.00000 -0.00014 0.00000 0.00000 0.00023 82 6D-1 -0.00007 0.00000 0.00018 -0.00003 0.00000 83 6D+2 0.00021 0.00000 0.00003 0.00017 0.00000 84 6D-2 0.00000 -0.00023 0.00000 0.00000 -0.00047 85 7 H 1S 0.00522 0.00000 0.00261 0.00106 0.00000 86 2S 0.00192 0.00000 0.00030 0.00067 0.00000 87 3PX 0.00000 -0.00001 0.00000 0.00000 -0.00029 88 3PY 0.00000 0.00000 0.00002 -0.00021 0.00000 89 3PZ 0.00021 0.00000 0.00039 -0.00002 0.00000 90 8 H 1S -0.00022 0.00000 -0.00066 -0.00024 0.00000 91 2S 0.00052 0.00000 -0.00062 -0.00057 0.00000 92 3PX 0.00000 0.00019 0.00000 0.00000 0.00012 93 3PY 0.00005 0.00000 -0.00014 0.00002 0.00000 94 3PZ 0.00010 0.00000 0.00004 -0.00001 0.00000 95 9 H 1S 0.00033 0.00000 0.00575 -0.00174 0.00000 96 2S -0.00062 0.00000 0.00203 -0.00081 0.00000 97 3PX 0.00000 0.00028 0.00000 0.00000 -0.00012 98 3PY -0.00016 0.00000 -0.00037 -0.00007 0.00000 99 3PZ -0.00029 0.00000 -0.00008 0.00010 0.00000 100 10 H 1S -0.00032 0.00000 -0.00091 -0.00002 0.00000 101 2S -0.00034 0.00000 -0.00064 0.00013 0.00000 102 3PX 0.00000 -0.00001 0.00000 0.00000 0.00009 103 3PY 0.00002 0.00000 0.00001 -0.00001 0.00000 104 3PZ -0.00001 0.00000 0.00000 -0.00002 0.00000 71 72 73 74 75 71 6 N 1S 1.03865 72 2S -0.07484 0.19364 73 3S -0.10374 0.19933 0.21126 74 4PX 0.00000 0.00000 0.00000 0.18972 75 4PY 0.01922 -0.04737 -0.06875 0.00000 0.28002 76 4PZ 0.01241 -0.02991 -0.05004 0.00000 0.04237 77 5PX 0.00000 0.00000 0.00000 0.14198 0.00000 78 5PY 0.01782 -0.05037 -0.06659 0.00000 0.19518 79 5PZ 0.01221 -0.03406 -0.04896 0.00000 0.06169 80 6D 0 -0.00092 0.00216 0.00145 0.00000 -0.00510 81 6D+1 0.00000 0.00000 0.00000 0.00681 0.00000 82 6D-1 0.00150 -0.00366 -0.00433 0.00000 0.00166 83 6D+2 0.00021 -0.00037 0.00067 0.00000 -0.01422 84 6D-2 0.00000 0.00000 0.00000 0.01154 0.00000 85 7 H 1S 0.00969 -0.02324 -0.03191 0.00000 -0.00806 86 2S 0.00365 -0.00755 -0.00996 0.00000 -0.00592 87 3PX 0.00000 0.00000 0.00000 0.00330 0.00000 88 3PY 0.00080 -0.00110 -0.00095 0.00000 -0.00442 89 3PZ -0.00034 0.00024 -0.00016 0.00000 -0.00042 90 8 H 1S -0.00190 0.00366 0.00716 0.00000 0.00885 91 2S -0.00042 -0.00090 -0.00312 0.00000 0.01308 92 3PX 0.00000 0.00000 0.00000 -0.00069 0.00000 93 3PY 0.00031 -0.00044 -0.00026 0.00000 0.00029 94 3PZ -0.00013 0.00015 -0.00053 0.00000 -0.00020 95 9 H 1S -0.00063 0.00071 0.00074 0.00000 -0.00343 96 2S 0.00044 -0.00078 -0.00123 0.00000 -0.00407 97 3PX 0.00000 0.00000 0.00000 -0.00194 0.00000 98 3PY 0.00029 -0.00040 -0.00090 0.00000 -0.00029 99 3PZ 0.00004 -0.00011 -0.00011 0.00000 0.00073 100 10 H 1S 0.00874 -0.02098 -0.02439 0.00000 0.02389 101 2S 0.00434 -0.00837 -0.00878 0.00000 0.01202 102 3PX 0.00000 0.00000 0.00000 0.00317 0.00000 103 3PY -0.00002 -0.00016 -0.00016 0.00000 -0.00225 104 3PZ 0.00090 -0.00114 -0.00065 0.00000 -0.00189 76 77 78 79 80 76 4PZ 0.23655 77 5PX 0.00000 0.10712 78 5PY 0.05989 0.00000 0.14313 79 5PZ 0.13717 0.00000 0.06121 0.08685 80 6D 0 0.01339 0.00000 -0.00155 0.00663 0.00118 81 6D+1 0.00000 0.00503 0.00000 0.00000 0.00000 82 6D-1 0.01051 0.00000 0.00212 0.00563 0.00046 83 6D+2 0.00061 0.00000 -0.00923 -0.00157 0.00043 84 6D-2 0.00000 0.00852 0.00000 0.00000 0.00000 85 7 H 1S 0.02867 0.00000 0.00740 0.02570 0.00522 86 2S 0.01466 0.00000 0.00070 0.01019 0.00192 87 3PX 0.00000 0.00236 0.00000 0.00000 0.00000 88 3PY -0.00055 0.00000 -0.00313 -0.00071 0.00000 89 3PZ -0.00108 0.00000 0.00012 0.00015 0.00021 90 8 H 1S 0.02133 0.00000 0.00839 0.01986 -0.00022 91 2S 0.02254 0.00000 0.01147 0.01755 0.00052 92 3PX 0.00000 -0.00077 0.00000 0.00000 0.00000 93 3PY -0.00051 0.00000 0.00045 -0.00003 -0.00005 94 3PZ 0.00039 0.00000 -0.00003 -0.00023 0.00010 95 9 H 1S 0.00147 0.00000 -0.00597 -0.00041 -0.00032 96 2S -0.00196 0.00000 -0.00525 -0.00266 -0.00034 97 3PX 0.00000 -0.00179 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 -0.00029 0.00006 -0.00002 99 3PZ -0.00036 0.00000 0.00050 -0.00027 -0.00001 100 10 H 1S -0.01418 0.00000 0.02392 0.00250 0.00033 101 2S -0.01039 0.00000 0.01012 -0.00212 -0.00062 102 3PX 0.00000 0.00227 0.00000 0.00000 0.00000 103 3PY -0.00167 0.00000 -0.00126 -0.00091 0.00016 104 3PZ -0.00392 0.00000 -0.00202 -0.00265 -0.00029 81 82 83 84 85 81 6D+1 0.00055 82 6D-1 0.00000 0.00084 83 6D+2 0.00000 0.00009 0.00083 84 6D-2 0.00025 0.00000 0.00000 0.00081 85 7 H 1S 0.00000 -0.00261 0.00106 0.00000 0.19520 86 2S 0.00000 -0.00030 0.00067 0.00000 0.05298 87 3PX -0.00001 0.00000 0.00000 0.00029 0.00000 88 3PY 0.00000 0.00002 0.00021 0.00000 0.00000 89 3PZ 0.00000 -0.00039 -0.00002 0.00000 0.01565 90 8 H 1S 0.00000 0.00066 -0.00024 0.00000 0.00529 91 2S 0.00000 0.00062 -0.00057 0.00000 0.01054 92 3PX 0.00019 0.00000 0.00000 -0.00012 0.00000 93 3PY 0.00000 -0.00014 -0.00002 0.00000 0.00000 94 3PZ 0.00000 -0.00004 -0.00001 0.00000 0.00043 95 9 H 1S 0.00000 0.00091 -0.00002 0.00000 -0.00546 96 2S 0.00000 0.00064 0.00013 0.00000 -0.00933 97 3PX -0.00001 0.00000 0.00000 -0.00009 0.00000 98 3PY 0.00000 0.00001 0.00001 0.00000 -0.00015 99 3PZ 0.00000 0.00000 -0.00002 0.00000 -0.00054 100 10 H 1S 0.00000 -0.00575 -0.00174 0.00000 -0.00546 101 2S 0.00000 -0.00203 -0.00081 0.00000 -0.00933 102 3PX 0.00028 0.00000 0.00000 0.00012 0.00000 103 3PY 0.00000 -0.00037 0.00007 0.00000 0.00015 104 3PZ 0.00000 0.00008 0.00010 0.00000 -0.00054 86 87 88 89 90 86 2S 0.01542 87 3PX 0.00000 0.00014 88 3PY 0.00000 0.00000 0.00015 89 3PZ 0.00393 0.00000 0.00000 0.00141 90 8 H 1S 0.00419 0.00000 0.00000 0.00020 0.19077 91 2S 0.00463 0.00000 0.00000 0.00044 0.06440 92 3PX 0.00000 -0.00007 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 94 3PZ 0.00008 0.00000 0.00000 0.00001 -0.01517 95 9 H 1S -0.00748 0.00000 0.00036 0.00029 -0.01200 96 2S -0.00436 0.00000 0.00022 -0.00051 -0.00978 97 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 98 3PY 0.00042 0.00000 0.00003 -0.00008 0.00087 99 3PZ -0.00006 0.00000 -0.00005 -0.00003 -0.00141 100 10 H 1S -0.00748 0.00000 -0.00036 0.00029 -0.01200 101 2S -0.00436 0.00000 -0.00022 -0.00051 -0.00978 102 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 103 3PY -0.00042 0.00000 0.00003 0.00008 -0.00087 104 3PZ -0.00006 0.00000 0.00005 -0.00003 -0.00141 91 92 93 94 95 91 2S 0.02552 92 3PX 0.00000 0.00021 93 3PY 0.00000 0.00000 0.00013 94 3PZ -0.00449 0.00000 0.00000 0.00136 95 9 H 1S -0.00876 0.00000 -0.00158 0.00037 0.19368 96 2S -0.00494 0.00000 -0.00079 0.00062 0.05776 97 3PX 0.00000 0.00013 0.00000 0.00000 0.00000 98 3PY 0.00096 0.00000 0.00001 0.00004 -0.01379 99 3PZ -0.00066 0.00000 0.00004 0.00006 -0.00689 100 10 H 1S -0.00876 0.00000 0.00158 0.00037 -0.00828 101 2S -0.00494 0.00000 0.00079 0.00062 -0.00521 102 3PX 0.00000 0.00013 0.00000 0.00000 0.00000 103 3PY -0.00096 0.00000 0.00001 -0.00004 0.00011 104 3PZ -0.00066 0.00000 -0.00004 0.00006 0.00046 96 97 98 99 100 96 2S 0.01897 97 3PX 0.00000 0.00015 98 3PY -0.00368 0.00000 0.00117 99 3PZ -0.00187 0.00000 0.00048 0.00038 100 10 H 1S -0.00521 0.00000 -0.00011 0.00046 0.19368 101 2S -0.00253 0.00000 -0.00004 0.00036 0.05776 102 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 103 3PY 0.00004 0.00000 -0.00001 0.00001 0.01379 104 3PZ 0.00036 0.00000 -0.00001 0.00001 -0.00689 101 102 103 104 101 2S 0.01897 102 3PX 0.00000 0.00015 103 3PY 0.00368 0.00000 0.00117 104 3PZ -0.00187 0.00000 -0.00048 0.00038 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.06060 2 2S -0.02399 0.32444 3 3S -0.01664 0.15065 0.12256 4 4PX 0.00000 0.00000 0.00000 0.26728 5 4PY 0.00000 0.00000 0.00000 0.00000 0.39596 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.09735 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.01741 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 0.00000 0.00004 0.00000 0.00000 16 2S 0.00000 -0.00003 -0.00069 0.00000 0.00000 17 3S -0.00011 0.00123 0.00173 0.00000 0.00000 18 4PX 0.00000 0.00000 0.00000 -0.00007 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 -0.00002 20 4PZ 0.00000 -0.00007 -0.00137 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 -0.00302 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 -0.00109 23 5PZ -0.00037 0.00399 0.00290 0.00000 0.00000 24 6D 0 0.00000 -0.00003 -0.00019 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00001 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.00000 0.00000 0.00016 0.00000 0.00000 30 2S 0.00000 -0.00012 -0.00220 0.00000 -0.00027 31 3S 0.00039 -0.00503 -0.00790 0.00000 -0.00088 32 4PX 0.00000 0.00000 0.00000 -0.00003 0.00000 33 4PY 0.00000 -0.00015 -0.00139 0.00000 -0.00010 34 4PZ 0.00000 -0.00053 -0.00385 0.00000 -0.00085 35 5PX 0.00000 0.00000 0.00000 -0.00086 0.00000 36 5PY 0.00052 -0.00541 -0.00658 0.00000 -0.00028 37 5PZ 0.00051 -0.00678 -0.00911 0.00000 -0.00542 38 6D 0 0.00000 -0.00009 -0.00030 0.00000 -0.00010 39 6D+1 0.00000 0.00000 0.00000 0.00027 0.00000 40 6D-1 0.00000 0.00043 0.00054 0.00000 0.00046 41 6D+2 0.00000 0.00000 -0.00001 0.00000 0.00000 42 6D-2 0.00000 0.00000 0.00000 -0.00005 0.00000 43 4 C 1S 0.00000 0.00000 0.00016 0.00000 0.00000 44 2S 0.00000 -0.00012 -0.00220 0.00000 -0.00027 45 3S 0.00039 -0.00503 -0.00790 0.00000 -0.00088 46 4PX 0.00000 0.00000 0.00000 -0.00003 0.00000 47 4PY 0.00000 -0.00015 -0.00139 0.00000 -0.00010 48 4PZ 0.00000 -0.00053 -0.00385 0.00000 -0.00085 49 5PX 0.00000 0.00000 0.00000 -0.00086 0.00000 50 5PY 0.00052 -0.00541 -0.00658 0.00000 -0.00028 51 5PZ 0.00051 -0.00678 -0.00911 0.00000 -0.00542 52 6D 0 0.00000 -0.00009 -0.00030 0.00000 -0.00010 53 6D+1 0.00000 0.00000 0.00000 0.00027 0.00000 54 6D-1 0.00000 0.00043 0.00054 0.00000 0.00046 55 6D+2 0.00000 0.00000 -0.00001 0.00000 0.00000 56 6D-2 0.00000 0.00000 0.00000 -0.00005 0.00000 57 5 N 1S 0.00000 -0.00033 0.00043 0.00000 -0.00163 58 2S -0.00019 0.00525 -0.00342 0.00000 0.02209 59 3S -0.00109 0.00292 -0.01336 0.00000 0.02593 60 4PX 0.00000 0.00000 0.00000 0.01660 0.00000 61 4PY -0.00125 0.03018 0.01385 0.00000 0.05486 62 4PZ -0.00025 0.00527 0.00452 0.00000 0.01766 63 5PX 0.00000 0.00000 0.00000 0.03600 0.00000 64 5PY -0.00527 0.04732 0.02474 0.00000 0.02636 65 5PZ 0.00002 -0.00096 0.00216 0.00000 0.00833 66 6D 0 -0.00003 0.00036 0.00010 0.00000 -0.00005 67 6D+1 0.00000 0.00000 0.00000 0.00008 0.00000 68 6D-1 -0.00014 0.00124 0.00035 0.00000 0.00221 69 6D+2 -0.00024 0.00220 0.00042 0.00000 0.00192 70 6D-2 0.00000 0.00000 0.00000 0.00304 0.00000 71 6 N 1S 0.00000 -0.00033 0.00043 0.00000 -0.00163 72 2S -0.00019 0.00525 -0.00342 0.00000 0.02209 73 3S -0.00109 0.00292 -0.01336 0.00000 0.02593 74 4PX 0.00000 0.00000 0.00000 0.01660 0.00000 75 4PY -0.00125 0.03018 0.01385 0.00000 0.05486 76 4PZ -0.00025 0.00527 0.00452 0.00000 0.01766 77 5PX 0.00000 0.00000 0.00000 0.03600 0.00000 78 5PY -0.00527 0.04732 0.02474 0.00000 0.02636 79 5PZ 0.00002 -0.00096 0.00216 0.00000 0.00833 80 6D 0 -0.00003 0.00036 0.00010 0.00000 -0.00005 81 6D+1 0.00000 0.00000 0.00000 0.00008 0.00000 82 6D-1 -0.00014 0.00124 0.00035 0.00000 0.00221 83 6D+2 -0.00024 0.00220 0.00042 0.00000 0.00192 84 6D-2 0.00000 0.00000 0.00000 0.00304 0.00000 85 7 H 1S -0.00460 0.06078 0.05479 0.00000 0.00000 86 2S -0.00118 0.01505 0.01596 0.00000 0.00000 87 3PX 0.00000 0.00000 0.00000 0.00194 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00000 0.00207 89 3PZ -0.00109 0.00824 0.00322 0.00000 0.00000 90 8 H 1S 0.00000 0.00000 0.00003 0.00000 0.00000 91 2S 0.00000 0.00009 0.00029 0.00000 0.00000 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00026 0.00000 0.00001 96 2S 0.00000 0.00004 0.00049 0.00000 0.00033 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 10 H 1S 0.00000 0.00000 0.00026 0.00000 0.00001 101 2S 0.00000 0.00004 0.00049 0.00000 0.00033 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.41500 7 5PX 0.00000 0.12899 8 5PY 0.00000 0.00000 0.00998 9 5PZ 0.08086 0.00000 0.00000 0.06778 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00535 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 0.00000 0.00000 0.00009 0.00000 16 2S -0.00006 0.00000 0.00000 -0.00105 -0.00004 17 3S -0.00130 0.00000 0.00000 -0.00068 -0.00033 18 4PX 0.00000 -0.00283 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00019 0.00000 0.00000 20 4PZ -0.00018 0.00000 0.00000 -0.00226 -0.00003 21 5PX 0.00000 -0.01524 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00179 0.00000 0.00000 23 5PZ -0.00101 0.00000 0.00000 -0.00283 0.00015 24 6D 0 -0.00009 0.00000 0.00000 -0.00035 0.00006 25 6D+1 0.00000 -0.00019 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 -0.00005 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.00000 0.00000 0.00003 0.00070 0.00000 30 2S -0.00046 0.00000 -0.00097 -0.00828 0.00021 31 3S -0.00336 0.00000 -0.00186 -0.01012 0.00010 32 4PX 0.00000 -0.00153 0.00000 0.00000 0.00000 33 4PY -0.00019 0.00000 -0.00011 -0.00079 0.00009 34 4PZ -0.00102 0.00000 -0.00319 -0.00563 0.00060 35 5PX 0.00000 -0.00576 0.00000 0.00000 0.00000 36 5PY -0.00098 0.00000 0.00042 -0.00186 0.00009 37 5PZ -0.00439 0.00000 -0.00082 -0.00432 0.00010 38 6D 0 0.00004 0.00000 -0.00016 -0.00006 0.00001 39 6D+1 0.00000 0.00112 0.00000 0.00000 0.00000 40 6D-1 0.00083 0.00000 -0.00001 0.00046 0.00009 41 6D+2 0.00004 0.00000 -0.00001 0.00002 -0.00001 42 6D-2 0.00000 -0.00028 0.00000 0.00000 0.00000 43 4 C 1S 0.00000 0.00000 0.00003 0.00070 0.00000 44 2S -0.00046 0.00000 -0.00097 -0.00828 0.00021 45 3S -0.00336 0.00000 -0.00186 -0.01012 0.00010 46 4PX 0.00000 -0.00153 0.00000 0.00000 0.00000 47 4PY -0.00019 0.00000 -0.00011 -0.00079 0.00009 48 4PZ -0.00102 0.00000 -0.00319 -0.00563 0.00060 49 5PX 0.00000 -0.00576 0.00000 0.00000 0.00000 50 5PY -0.00098 0.00000 0.00042 -0.00186 0.00009 51 5PZ -0.00439 0.00000 -0.00082 -0.00432 0.00010 52 6D 0 0.00004 0.00000 -0.00016 -0.00006 0.00001 53 6D+1 0.00000 0.00112 0.00000 0.00000 0.00000 54 6D-1 0.00083 0.00000 -0.00001 0.00046 0.00009 55 6D+2 0.00004 0.00000 -0.00001 0.00002 -0.00001 56 6D-2 0.00000 -0.00028 0.00000 0.00000 0.00000 57 5 N 1S -0.00046 0.00000 -0.00064 -0.00035 -0.00014 58 2S 0.00640 0.00000 0.00878 0.00500 0.00118 59 3S 0.00703 0.00000 0.01231 0.00752 0.00094 60 4PX 0.00000 0.02283 0.00000 0.00000 0.00000 61 4PY 0.02279 0.00000 -0.00049 0.00506 0.00015 62 4PZ -0.00051 0.00000 0.00482 -0.00772 0.00510 63 5PX 0.00000 0.05313 0.00000 0.00000 0.00000 64 5PY 0.01437 0.00000 0.00055 0.00290 0.00124 65 5PZ -0.00311 0.00000 0.00606 -0.01532 0.00390 66 6D 0 0.00209 0.00000 -0.00008 0.00073 -0.00020 67 6D+1 0.00000 0.00011 0.00000 0.00000 0.00000 68 6D-1 0.00006 0.00000 0.00006 -0.00005 0.00020 69 6D+2 0.00184 0.00000 -0.00001 0.00017 0.00002 70 6D-2 0.00000 0.00157 0.00000 0.00000 0.00000 71 6 N 1S -0.00046 0.00000 -0.00064 -0.00035 -0.00014 72 2S 0.00640 0.00000 0.00878 0.00500 0.00118 73 3S 0.00703 0.00000 0.01231 0.00752 0.00094 74 4PX 0.00000 0.02283 0.00000 0.00000 0.00000 75 4PY 0.02279 0.00000 -0.00049 0.00506 0.00015 76 4PZ -0.00051 0.00000 0.00482 -0.00772 0.00510 77 5PX 0.00000 0.05313 0.00000 0.00000 0.00000 78 5PY 0.01437 0.00000 0.00055 0.00290 0.00124 79 5PZ -0.00311 0.00000 0.00606 -0.01532 0.00390 80 6D 0 0.00209 0.00000 -0.00008 0.00073 -0.00020 81 6D+1 0.00000 0.00011 0.00000 0.00000 0.00000 82 6D-1 0.00006 0.00000 0.00006 -0.00005 0.00020 83 6D+2 0.00184 0.00000 -0.00001 0.00017 0.00002 84 6D-2 0.00000 0.00157 0.00000 0.00000 0.00000 85 7 H 1S 0.13667 0.00000 0.00000 0.07354 0.00967 86 2S 0.02109 0.00000 0.00000 0.02117 0.00062 87 3PX 0.00000 0.00171 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 89 3PZ 0.01032 0.00000 0.00000 0.00012 0.00016 90 8 H 1S 0.00000 0.00000 0.00000 0.00005 0.00000 91 2S 0.00000 0.00000 0.00000 -0.00038 0.00006 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 95 9 H 1S 0.00000 0.00000 0.00029 0.00012 0.00000 96 2S 0.00034 0.00000 0.00045 0.00103 -0.00002 97 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00002 -0.00002 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 100 10 H 1S 0.00000 0.00000 0.00029 0.00012 0.00000 101 2S 0.00034 0.00000 0.00045 0.00103 -0.00002 102 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00002 -0.00002 0.00000 104 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 11 12 13 14 15 11 6D+1 0.00158 12 6D-1 0.00000 0.00624 13 6D+2 0.00000 0.00000 0.00353 14 6D-2 0.00000 0.00000 0.00000 0.00343 15 2 C 1S 0.00000 0.00000 0.00000 0.00000 2.06310 16 2S 0.00000 0.00000 0.00000 0.00000 -0.02228 17 3S 0.00000 0.00000 0.00000 0.00000 -0.02524 18 4PX -0.00001 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 -0.00002 0.00000 0.00000 0.00000 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5PX -0.00021 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 -0.00053 0.00000 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00001 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 2S 0.00000 0.00017 -0.00007 0.00000 -0.00058 31 3S 0.00000 0.00030 -0.00014 0.00000 0.00013 32 4PX 0.00006 0.00000 0.00000 0.00017 0.00000 33 4PY 0.00000 0.00010 0.00000 0.00000 -0.00205 34 4PZ 0.00000 0.00069 -0.00021 0.00000 -0.00076 35 5PX 0.00014 0.00000 0.00000 0.00075 0.00000 36 5PY 0.00000 0.00002 0.00004 0.00000 -0.00081 37 5PZ 0.00000 -0.00040 -0.00016 0.00000 -0.00048 38 6D 0 0.00000 0.00011 -0.00001 0.00000 -0.00002 39 6D+1 0.00006 0.00000 0.00000 0.00006 0.00000 40 6D-1 0.00000 0.00018 0.00000 0.00000 -0.00063 41 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00028 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 2S 0.00000 0.00017 -0.00007 0.00000 -0.00058 45 3S 0.00000 0.00030 -0.00014 0.00000 0.00013 46 4PX 0.00006 0.00000 0.00000 0.00017 0.00000 47 4PY 0.00000 0.00010 0.00000 0.00000 -0.00205 48 4PZ 0.00000 0.00069 -0.00021 0.00000 -0.00076 49 5PX 0.00014 0.00000 0.00000 0.00075 0.00000 50 5PY 0.00000 0.00002 0.00004 0.00000 -0.00081 51 5PZ 0.00000 -0.00040 -0.00016 0.00000 -0.00048 52 6D 0 0.00000 0.00011 -0.00001 0.00000 -0.00002 53 6D+1 0.00006 0.00000 0.00000 0.00006 0.00000 54 6D-1 0.00000 0.00018 0.00000 0.00000 -0.00063 55 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00028 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.00000 -0.00053 -0.00054 0.00000 0.00000 58 2S 0.00000 0.00361 0.00414 0.00000 0.00000 59 3S 0.00000 0.00192 0.00282 0.00000 -0.00003 60 4PX 0.00166 0.00000 0.00000 0.00536 0.00000 61 4PY 0.00000 0.00933 0.00040 0.00000 0.00000 62 4PZ 0.00000 0.00021 0.00381 0.00000 0.00000 63 5PX 0.00156 0.00000 0.00000 0.00572 0.00000 64 5PY 0.00000 0.00211 0.00018 0.00000 0.00006 65 5PZ 0.00000 0.00114 0.00143 0.00000 0.00013 66 6D 0 0.00000 -0.00005 -0.00022 0.00000 0.00000 67 6D+1 0.00000 0.00000 0.00000 -0.00029 0.00000 68 6D-1 0.00000 0.00000 0.00010 0.00000 0.00000 69 6D+2 0.00000 0.00023 0.00004 0.00000 0.00000 70 6D-2 0.00027 0.00000 0.00000 0.00029 0.00000 71 6 N 1S 0.00000 -0.00053 -0.00054 0.00000 0.00000 72 2S 0.00000 0.00361 0.00414 0.00000 0.00000 73 3S 0.00000 0.00192 0.00282 0.00000 -0.00003 74 4PX 0.00166 0.00000 0.00000 0.00536 0.00000 75 4PY 0.00000 0.00933 0.00040 0.00000 0.00000 76 4PZ 0.00000 0.00021 0.00381 0.00000 0.00000 77 5PX 0.00156 0.00000 0.00000 0.00572 0.00000 78 5PY 0.00000 0.00211 0.00018 0.00000 0.00006 79 5PZ 0.00000 0.00114 0.00143 0.00000 0.00013 80 6D 0 0.00000 -0.00005 -0.00022 0.00000 0.00000 81 6D+1 0.00000 0.00000 0.00000 -0.00029 0.00000 82 6D-1 0.00000 0.00000 0.00010 0.00000 0.00000 83 6D+2 0.00000 0.00023 0.00004 0.00000 0.00000 84 6D-2 0.00027 0.00000 0.00000 0.00029 0.00000 85 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2S 0.00000 0.00000 0.00000 0.00000 0.00000 87 3PX -0.00029 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 -0.00060 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00444 91 2S 0.00000 0.00000 0.00000 0.00000 -0.00121 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00119 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 96 2S 0.00000 0.00001 0.00001 0.00000 0.00022 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 101 2S 0.00000 0.00001 0.00001 0.00000 0.00022 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2S 0.28557 17 3S 0.18787 0.21954 18 4PX 0.00000 0.00000 0.32526 19 4PY 0.00000 0.00000 0.00000 0.40921 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.38752 21 5PX 0.00000 0.00000 0.13363 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.09431 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.07202 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S -0.00056 -0.00036 0.00000 -0.00206 -0.00074 30 2S 0.01175 0.00339 0.00000 0.03075 0.01144 31 3S 0.00288 -0.01700 0.00000 0.01877 0.00803 32 4PX 0.00000 0.00000 0.02090 0.00000 0.00000 33 4PY 0.02940 0.02703 0.00000 0.04713 0.02597 34 4PZ 0.01074 0.00748 0.00000 0.02866 0.00093 35 5PX 0.00000 0.00000 0.02924 0.00000 0.00000 36 5PY 0.01113 0.00941 0.00000 0.00432 0.00734 37 5PZ 0.00406 0.00204 0.00000 0.00054 -0.00072 38 6D 0 0.00013 0.00004 0.00000 0.00033 0.00344 39 6D+1 0.00000 0.00000 0.00149 0.00000 0.00000 40 6D-1 0.00435 0.00178 0.00000 0.00575 0.00002 41 6D+2 0.00162 0.00043 0.00000 0.00016 0.00248 42 6D-2 0.00000 0.00000 0.00443 0.00000 0.00000 43 4 C 1S -0.00056 -0.00036 0.00000 -0.00206 -0.00074 44 2S 0.01175 0.00339 0.00000 0.03075 0.01144 45 3S 0.00288 -0.01700 0.00000 0.01877 0.00803 46 4PX 0.00000 0.00000 0.02090 0.00000 0.00000 47 4PY 0.02940 0.02703 0.00000 0.04713 0.02597 48 4PZ 0.01074 0.00748 0.00000 0.02866 0.00093 49 5PX 0.00000 0.00000 0.02924 0.00000 0.00000 50 5PY 0.01113 0.00941 0.00000 0.00432 0.00734 51 5PZ 0.00406 0.00204 0.00000 0.00054 -0.00072 52 6D 0 0.00013 0.00004 0.00000 0.00033 0.00344 53 6D+1 0.00000 0.00000 0.00149 0.00000 0.00000 54 6D-1 0.00435 0.00178 0.00000 0.00575 0.00002 55 6D+2 0.00162 0.00043 0.00000 0.00016 0.00248 56 6D-2 0.00000 0.00000 0.00443 0.00000 0.00000 57 5 N 1S 0.00000 -0.00009 0.00000 0.00000 0.00000 58 2S -0.00001 0.00104 0.00000 -0.00001 -0.00006 59 3S 0.00070 0.00598 0.00000 -0.00041 -0.00051 60 4PX 0.00000 0.00000 -0.00002 0.00000 0.00000 61 4PY -0.00005 -0.00044 0.00000 -0.00007 -0.00010 62 4PZ -0.00013 -0.00259 0.00000 -0.00020 -0.00031 63 5PX 0.00000 0.00000 -0.00091 0.00000 0.00000 64 5PY -0.00145 -0.00342 0.00000 -0.00081 -0.00173 65 5PZ -0.00279 -0.00933 0.00000 -0.00300 -0.00456 66 6D 0 0.00000 -0.00007 0.00000 -0.00001 0.00002 67 6D+1 0.00000 0.00000 0.00003 0.00000 0.00000 68 6D-1 0.00002 0.00003 0.00000 0.00004 0.00002 69 6D+2 0.00000 -0.00001 0.00000 0.00000 -0.00001 70 6D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 71 6 N 1S 0.00000 -0.00009 0.00000 0.00000 0.00000 72 2S -0.00001 0.00104 0.00000 -0.00001 -0.00006 73 3S 0.00070 0.00598 0.00000 -0.00041 -0.00051 74 4PX 0.00000 0.00000 -0.00002 0.00000 0.00000 75 4PY -0.00005 -0.00044 0.00000 -0.00007 -0.00010 76 4PZ -0.00013 -0.00259 0.00000 -0.00020 -0.00031 77 5PX 0.00000 0.00000 -0.00091 0.00000 0.00000 78 5PY -0.00145 -0.00342 0.00000 -0.00081 -0.00173 79 5PZ -0.00279 -0.00933 0.00000 -0.00300 -0.00456 80 6D 0 0.00000 -0.00007 0.00000 -0.00001 0.00002 81 6D+1 0.00000 0.00000 0.00003 0.00000 0.00000 82 6D-1 0.00002 0.00003 0.00000 0.00004 0.00002 83 6D+2 0.00000 -0.00001 0.00000 0.00000 -0.00001 84 6D-2 0.00000 0.00000 -0.00001 0.00000 0.00000 85 7 H 1S 0.00000 0.00006 0.00000 0.00000 0.00000 86 2S -0.00002 0.00018 0.00000 0.00000 -0.00005 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 90 8 H 1S 0.05242 0.06436 0.00000 0.00000 0.13347 91 2S 0.01237 0.02043 0.00000 0.00000 0.02588 92 3PX 0.00000 0.00000 0.00269 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00222 0.00000 94 3PZ 0.00805 0.00413 0.00000 0.00000 0.00910 95 9 H 1S -0.00063 -0.00770 0.00000 -0.00187 -0.00005 96 2S -0.00279 -0.00907 0.00000 -0.00517 0.00005 97 3PX 0.00000 0.00000 0.00003 0.00000 0.00000 98 3PY 0.00003 -0.00022 0.00000 0.00016 0.00001 99 3PZ 0.00001 0.00004 0.00000 0.00002 -0.00002 100 10 H 1S -0.00063 -0.00770 0.00000 -0.00187 -0.00005 101 2S -0.00279 -0.00907 0.00000 -0.00517 0.00005 102 3PX 0.00000 0.00000 0.00003 0.00000 0.00000 103 3PY 0.00003 -0.00022 0.00000 0.00016 0.00001 104 3PZ 0.00001 0.00004 0.00000 0.00002 -0.00002 21 22 23 24 25 21 5PX 0.19800 22 5PY 0.00000 0.10510 23 5PZ 0.00000 0.00000 0.05535 24 6D 0 0.00000 0.00000 0.00000 0.00224 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00106 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.00000 -0.00066 -0.00096 -0.00002 0.00000 30 2S 0.00000 0.01071 0.00844 0.00015 0.00000 31 3S 0.00000 0.00424 0.00347 0.00008 0.00000 32 4PX 0.03401 0.00000 0.00000 0.00000 0.00163 33 4PY 0.00000 0.00480 0.01121 0.00024 0.00000 34 4PZ 0.00000 0.01477 -0.00343 0.00310 0.00000 35 5PX 0.05598 0.00000 0.00000 0.00000 0.00090 36 5PY 0.00000 -0.00520 0.00374 0.00008 0.00000 37 5PZ 0.00000 -0.00334 -0.00214 0.00076 0.00000 38 6D 0 0.00000 0.00000 0.00106 -0.00040 0.00000 39 6D+1 0.00125 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00000 0.00034 0.00003 -0.00013 0.00000 41 6D+2 0.00000 0.00000 0.00035 -0.00019 0.00000 42 6D-2 0.00302 0.00000 0.00000 0.00000 0.00030 43 4 C 1S 0.00000 -0.00066 -0.00096 -0.00002 0.00000 44 2S 0.00000 0.01071 0.00844 0.00015 0.00000 45 3S 0.00000 0.00424 0.00347 0.00008 0.00000 46 4PX 0.03401 0.00000 0.00000 0.00000 0.00163 47 4PY 0.00000 0.00480 0.01121 0.00024 0.00000 48 4PZ 0.00000 0.01477 -0.00343 0.00310 0.00000 49 5PX 0.05598 0.00000 0.00000 0.00000 0.00090 50 5PY 0.00000 -0.00520 0.00374 0.00008 0.00000 51 5PZ 0.00000 -0.00334 -0.00214 0.00076 0.00000 52 6D 0 0.00000 0.00000 0.00106 -0.00040 0.00000 53 6D+1 0.00125 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.00000 0.00034 0.00003 -0.00013 0.00000 55 6D+2 0.00000 0.00000 0.00035 -0.00019 0.00000 56 6D-2 0.00302 0.00000 0.00000 0.00000 0.00030 57 5 N 1S 0.00000 -0.00004 -0.00003 0.00000 0.00000 58 2S 0.00000 0.00110 -0.00100 0.00004 0.00000 59 3S 0.00000 0.00242 -0.00289 0.00016 0.00000 60 4PX -0.00122 0.00000 0.00000 0.00000 0.00001 61 4PY 0.00000 -0.00083 0.00120 -0.00001 0.00000 62 4PZ 0.00000 -0.00449 -0.00135 0.00015 0.00000 63 5PX -0.00662 0.00000 0.00000 0.00000 0.00002 64 5PY 0.00000 0.00107 0.00199 0.00007 0.00000 65 5PZ 0.00000 -0.01313 -0.00292 0.00044 0.00000 66 6D 0 0.00000 -0.00011 0.00000 0.00001 0.00000 67 6D+1 0.00030 0.00000 0.00000 0.00000 0.00001 68 6D-1 0.00000 0.00000 0.00003 0.00002 0.00000 69 6D+2 0.00000 0.00003 0.00003 0.00000 0.00000 70 6D-2 -0.00014 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 -0.00004 -0.00003 0.00000 0.00000 72 2S 0.00000 0.00110 -0.00100 0.00004 0.00000 73 3S 0.00000 0.00242 -0.00289 0.00016 0.00000 74 4PX -0.00122 0.00000 0.00000 0.00000 0.00001 75 4PY 0.00000 -0.00083 0.00120 -0.00001 0.00000 76 4PZ 0.00000 -0.00449 -0.00135 0.00015 0.00000 77 5PX -0.00662 0.00000 0.00000 0.00000 0.00002 78 5PY 0.00000 0.00107 0.00199 0.00007 0.00000 79 5PZ 0.00000 -0.01313 -0.00292 0.00044 0.00000 80 6D 0 0.00000 -0.00011 0.00000 0.00001 0.00000 81 6D+1 0.00030 0.00000 0.00000 0.00000 0.00001 82 6D-1 0.00000 0.00000 0.00003 0.00002 0.00000 83 6D+2 0.00000 0.00003 0.00003 0.00000 0.00000 84 6D-2 -0.00014 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 0.00000 0.00021 0.00000 0.00000 86 2S 0.00000 0.00000 0.00021 0.00003 0.00000 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000 90 8 H 1S 0.00000 0.00000 0.05789 0.00746 0.00000 91 2S 0.00000 0.00000 0.01956 0.00066 0.00000 92 3PX 0.00270 0.00000 0.00000 0.00000 -0.00029 93 3PY 0.00000 0.00116 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00008 0.00016 0.00000 95 9 H 1S 0.00000 -0.01284 -0.00043 0.00036 0.00000 96 2S 0.00000 -0.01139 -0.00015 0.00019 0.00000 97 3PX 0.00032 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00016 -0.00001 0.00004 0.00000 99 3PZ 0.00000 0.00009 -0.00012 0.00000 0.00000 100 10 H 1S 0.00000 -0.01284 -0.00043 0.00036 0.00000 101 2S 0.00000 -0.01139 -0.00015 0.00019 0.00000 102 3PX 0.00032 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00016 -0.00001 0.00004 0.00000 104 3PZ 0.00000 0.00009 -0.00012 0.00000 0.00000 26 27 28 29 30 26 6D-1 0.00325 27 6D+2 0.00000 0.00152 28 6D-2 0.00000 0.00000 0.00111 29 3 C 1S -0.00057 -0.00031 0.00000 2.06192 30 2S 0.00410 0.00188 0.00000 -0.02367 0.31310 31 3S 0.00122 0.00053 0.00000 -0.01939 0.16145 32 4PX 0.00000 0.00000 0.00248 0.00000 0.00000 33 4PY 0.00551 0.00029 0.00000 0.00000 0.00000 34 4PZ 0.00007 0.00249 0.00000 0.00000 0.00000 35 5PX 0.00000 0.00000 0.00165 0.00000 0.00000 36 5PY 0.00021 -0.00002 0.00000 0.00000 0.00000 37 5PZ 0.00007 0.00029 0.00000 0.00000 0.00000 38 6D 0 -0.00025 -0.00030 0.00000 0.00000 0.00000 39 6D+1 0.00000 0.00000 -0.00031 0.00000 0.00000 40 6D-1 0.00002 -0.00001 0.00000 0.00000 0.00000 41 6D+2 0.00000 0.00002 0.00000 0.00000 0.00000 42 6D-2 0.00000 0.00000 0.00004 0.00000 0.00000 43 4 C 1S -0.00057 -0.00031 0.00000 0.00000 0.00000 44 2S 0.00410 0.00188 0.00000 0.00000 -0.00008 45 3S 0.00122 0.00053 0.00000 0.00012 -0.00158 46 4PX 0.00000 0.00000 0.00248 0.00000 0.00000 47 4PY 0.00551 0.00029 0.00000 0.00000 -0.00038 48 4PZ 0.00007 0.00249 0.00000 0.00000 0.00000 49 5PX 0.00000 0.00000 0.00165 0.00000 0.00000 50 5PY 0.00021 -0.00002 0.00000 0.00038 -0.00446 51 5PZ 0.00007 0.00029 0.00000 0.00000 0.00000 52 6D 0 -0.00025 -0.00030 0.00000 0.00000 0.00012 53 6D+1 0.00000 0.00000 -0.00031 0.00000 0.00000 54 6D-1 0.00002 -0.00001 0.00000 0.00000 0.00000 55 6D+2 0.00000 0.00002 0.00000 0.00000 0.00009 56 6D-2 0.00000 0.00000 0.00004 0.00000 0.00000 57 5 N 1S 0.00000 0.00000 0.00000 0.00000 -0.00035 58 2S 0.00004 -0.00001 0.00000 -0.00019 0.00542 59 3S 0.00008 -0.00005 0.00000 -0.00112 0.00511 60 4PX 0.00000 0.00000 0.00003 0.00000 0.00000 61 4PY 0.00000 0.00000 0.00000 0.00000 0.00004 62 4PZ 0.00012 -0.00003 0.00000 -0.00147 0.03419 63 5PX 0.00000 0.00000 0.00037 0.00000 0.00000 64 5PY -0.00003 -0.00001 0.00000 -0.00002 0.00018 65 5PZ 0.00026 -0.00013 0.00000 -0.00571 0.04889 66 6D 0 0.00002 0.00000 0.00000 -0.00043 0.00382 67 6D+1 0.00000 0.00000 0.00001 0.00000 0.00000 68 6D-1 0.00003 0.00000 0.00000 0.00000 0.00003 69 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00004 -0.00001 0.00000 0.00000 0.00000 73 3S 0.00008 -0.00005 0.00000 0.00000 0.00009 74 4PX 0.00000 0.00000 0.00003 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 0.00000 -0.00001 76 4PZ 0.00012 -0.00003 0.00000 0.00000 0.00000 77 5PX 0.00000 0.00000 0.00037 0.00000 0.00000 78 5PY -0.00003 -0.00001 0.00000 0.00000 -0.00019 79 5PZ 0.00026 -0.00013 0.00000 0.00000 -0.00004 80 6D 0 0.00002 0.00000 0.00000 0.00000 0.00000 81 6D+1 0.00000 0.00000 0.00001 0.00000 0.00000 82 6D-1 0.00003 0.00000 0.00000 0.00000 0.00000 83 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2S 0.00000 0.00000 0.00000 0.00000 0.00006 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 8 H 1S 0.00000 0.00000 0.00000 0.00001 -0.00058 91 2S 0.00000 0.00000 0.00000 0.00014 -0.00216 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY -0.00042 0.00000 0.00000 0.00000 0.00004 94 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 95 9 H 1S -0.00008 0.00043 0.00000 -0.00441 0.05586 96 2S -0.00008 0.00019 0.00000 -0.00105 0.01296 97 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 98 3PY 0.00000 0.00006 0.00000 -0.00088 0.00651 99 3PZ 0.00000 0.00000 0.00000 -0.00025 0.00171 100 10 H 1S -0.00008 0.00043 0.00000 0.00000 0.00000 101 2S -0.00008 0.00019 0.00000 -0.00001 0.00013 102 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 103 3PY 0.00000 0.00006 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3S 0.15695 32 4PX 0.00000 0.26144 33 4PY 0.00000 0.00000 0.41943 34 4PZ 0.00000 0.00000 0.00000 0.40452 35 5PX 0.00000 0.09294 0.00000 0.00000 0.11879 36 5PY 0.00000 0.00000 0.06952 0.00000 0.00000 37 5PZ 0.00000 0.00000 0.00000 0.04505 0.00000 38 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S 0.00012 0.00000 0.00000 0.00000 0.00000 44 2S -0.00158 0.00000 -0.00038 0.00000 0.00000 45 3S -0.00053 0.00000 -0.00410 0.00000 0.00000 46 4PX 0.00000 0.00007 0.00000 0.00000 0.00001 47 4PY -0.00410 0.00000 -0.00121 0.00000 0.00000 48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 5PX 0.00000 0.00001 0.00000 0.00000 -0.00240 50 5PY -0.00585 0.00000 -0.00811 0.00000 0.00000 51 5PZ 0.00000 0.00000 0.00000 0.00109 0.00000 52 6D 0 0.00030 0.00000 0.00033 0.00000 0.00000 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.00000 0.00000 0.00000 -0.00006 0.00000 55 6D+2 0.00013 0.00000 0.00040 0.00000 0.00000 56 6D-2 0.00000 0.00013 0.00000 0.00000 0.00059 57 5 N 1S 0.00058 0.00000 0.00000 -0.00205 0.00000 58 2S -0.00387 0.00000 0.00000 0.02828 0.00000 59 3S -0.01116 0.00000 -0.00001 0.02734 0.00000 60 4PX 0.00000 0.01591 0.00000 0.00000 0.02262 61 4PY -0.00003 0.00000 0.00098 0.00009 0.00000 62 4PZ 0.01796 0.00000 0.00000 0.09422 0.00000 63 5PX 0.00000 0.03467 0.00000 0.00000 0.05278 64 5PY 0.00005 0.00000 -0.00355 0.00029 0.00000 65 5PZ 0.02709 0.00000 0.00012 0.04702 0.00000 66 6D 0 0.00094 0.00000 0.00000 0.00545 0.00000 67 6D+1 0.00000 0.00306 0.00000 0.00000 0.00162 68 6D-1 0.00001 0.00000 0.00258 0.00009 0.00000 69 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-2 0.00000 0.00002 0.00000 0.00000 0.00001 71 6 N 1S 0.00002 0.00000 0.00000 0.00000 0.00000 72 2S -0.00009 0.00000 0.00000 0.00000 0.00000 73 3S 0.00082 0.00000 0.00006 -0.00016 0.00000 74 4PX 0.00000 -0.00001 0.00000 0.00000 -0.00122 75 4PY -0.00155 0.00000 -0.00002 -0.00002 0.00000 76 4PZ -0.00043 0.00000 -0.00002 0.00000 0.00000 77 5PX 0.00000 -0.00102 0.00000 0.00000 -0.00759 78 5PY -0.00701 0.00000 -0.00020 -0.00028 0.00000 79 5PZ -0.00243 0.00000 -0.00038 0.00010 0.00000 80 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 81 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00002 82 6D-1 -0.00007 0.00000 -0.00001 0.00000 0.00000 83 6D+2 -0.00007 0.00000 0.00000 0.00000 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00009 85 7 H 1S 0.00003 0.00000 0.00000 0.00001 0.00000 86 2S -0.00008 0.00000 0.00004 0.00057 0.00000 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 90 8 H 1S -0.00573 0.00000 -0.00055 -0.00102 0.00000 91 2S -0.00813 0.00000 -0.00099 -0.00442 0.00000 92 3PX 0.00000 0.00003 0.00000 0.00000 0.00028 93 3PY 0.00013 0.00000 0.00006 0.00003 0.00000 94 3PZ -0.00024 0.00000 0.00001 0.00007 0.00000 95 9 H 1S 0.06193 0.00000 0.10994 0.02662 0.00000 96 2S 0.02101 0.00000 0.01933 0.00423 0.00000 97 3PX 0.00000 0.00201 0.00000 0.00000 0.00174 98 3PY 0.00296 0.00000 0.00471 0.00374 0.00000 99 3PZ 0.00071 0.00000 0.00335 0.00031 0.00000 100 10 H 1S 0.00019 0.00000 0.00000 0.00000 0.00000 101 2S 0.00089 0.00000 0.00039 0.00004 0.00000 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 5PY 0.05198 37 5PZ 0.00000 0.03972 38 6D 0 0.00000 0.00000 0.00476 39 6D+1 0.00000 0.00000 0.00000 0.00279 40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00548 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S 0.00038 0.00000 0.00000 0.00000 0.00000 44 2S -0.00446 0.00000 0.00012 0.00000 0.00000 45 3S -0.00585 0.00000 0.00030 0.00000 0.00000 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY -0.00811 0.00000 0.00033 0.00000 0.00000 48 4PZ 0.00000 0.00109 0.00000 0.00000 -0.00006 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY -0.00922 0.00000 0.00032 0.00000 0.00000 51 5PZ 0.00000 0.00045 0.00000 0.00000 0.00012 52 6D 0 0.00032 0.00000 0.00003 0.00000 0.00000 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.00000 0.00012 0.00000 0.00000 0.00000 55 6D+2 0.00027 0.00000 0.00004 0.00000 0.00000 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.00000 -0.00131 -0.00120 0.00000 -0.00001 58 2S -0.00001 0.01900 0.00882 0.00000 0.00007 59 3S -0.00002 0.02572 0.00491 0.00000 0.00006 60 4PX 0.00000 0.00000 0.00000 0.00700 0.00000 61 4PY -0.00413 -0.00027 -0.00003 0.00000 0.00966 62 4PZ -0.00012 0.00534 0.00876 0.00000 -0.00009 63 5PX 0.00000 0.00000 0.00000 0.00719 0.00000 64 5PY -0.01031 -0.00040 -0.00001 0.00000 0.00961 65 5PZ -0.00006 0.00101 -0.00002 0.00000 -0.00004 66 6D 0 -0.00001 -0.00015 0.00029 0.00000 0.00001 67 6D+1 0.00000 0.00000 0.00000 0.00029 0.00000 68 6D-1 0.00093 0.00000 0.00001 0.00000 -0.00015 69 6D+2 0.00000 0.00000 0.00000 0.00000 0.00001 70 6D-2 0.00000 0.00000 0.00000 0.00001 0.00000 71 6 N 1S 0.00006 0.00001 0.00000 0.00000 0.00000 72 2S -0.00052 -0.00027 0.00000 0.00000 -0.00001 73 3S -0.00010 -0.00068 -0.00001 0.00000 -0.00019 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY -0.00115 0.00086 0.00000 0.00000 -0.00001 76 4PZ -0.00063 0.00020 0.00000 0.00000 0.00000 77 5PX 0.00000 0.00000 0.00000 -0.00004 0.00000 78 5PY -0.00226 0.00465 0.00000 0.00000 -0.00036 79 5PZ -0.00205 0.00020 -0.00006 0.00000 0.00001 80 6D 0 0.00000 -0.00004 0.00000 0.00000 0.00000 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 -0.00010 0.00001 0.00000 0.00000 0.00000 83 6D+2 -0.00004 0.00000 0.00000 0.00000 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S -0.00021 0.00052 0.00000 0.00000 0.00000 86 2S -0.00006 0.00156 0.00003 0.00000 -0.00003 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 89 3PZ -0.00003 0.00000 0.00000 0.00000 0.00000 90 8 H 1S -0.00310 -0.00057 0.00051 0.00000 0.00040 91 2S -0.00219 -0.00254 0.00038 0.00000 0.00003 92 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 93 3PY 0.00004 -0.00005 0.00001 0.00000 0.00002 94 3PZ -0.00013 0.00014 0.00002 0.00000 0.00007 95 9 H 1S 0.04764 0.02188 0.00096 0.00000 0.00582 96 2S 0.01577 0.00657 0.00008 0.00000 0.00046 97 3PX 0.00000 0.00000 0.00000 -0.00006 0.00000 98 3PY -0.00022 0.00070 -0.00009 0.00000 0.00007 99 3PZ 0.00042 -0.00043 -0.00017 0.00000 -0.00017 100 10 H 1S 0.00071 0.00000 0.00000 0.00000 0.00000 101 2S 0.00214 0.00000 0.00000 0.00000 0.00001 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 6D+2 0.00102 42 6D-2 0.00000 0.00133 43 4 C 1S 0.00000 0.00000 2.06192 44 2S 0.00009 0.00000 -0.02367 0.31310 45 3S 0.00013 0.00000 -0.01939 0.16145 0.15695 46 4PX 0.00000 0.00013 0.00000 0.00000 0.00000 47 4PY 0.00040 0.00000 0.00000 0.00000 0.00000 48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 5PX 0.00000 0.00059 0.00000 0.00000 0.00000 50 5PY 0.00027 0.00000 0.00000 0.00000 0.00000 51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 6D 0 0.00004 0.00000 0.00000 0.00000 0.00000 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 55 6D+2 0.00005 0.00000 0.00000 0.00000 0.00000 56 6D-2 0.00000 0.00005 0.00000 0.00000 0.00000 57 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00002 58 2S 0.00000 0.00000 0.00000 0.00000 -0.00009 59 3S 0.00000 0.00000 0.00000 0.00009 0.00082 60 4PX 0.00000 -0.00001 0.00000 0.00000 0.00000 61 4PY -0.00001 0.00000 0.00000 -0.00001 -0.00155 62 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00043 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY -0.00001 0.00000 0.00000 -0.00019 -0.00701 65 5PZ 0.00000 0.00000 0.00000 -0.00004 -0.00243 66 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00007 69 6D+2 0.00002 0.00000 0.00000 0.00000 -0.00007 70 6D-2 0.00000 -0.00001 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 0.00000 0.00000 -0.00035 0.00058 72 2S 0.00000 0.00000 -0.00019 0.00542 -0.00387 73 3S -0.00002 0.00000 -0.00112 0.00511 -0.01116 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 0.00004 -0.00003 76 4PZ 0.00000 0.00000 -0.00147 0.03419 0.01796 77 5PX 0.00000 -0.00005 0.00000 0.00000 0.00000 78 5PY -0.00004 0.00000 -0.00002 0.00018 0.00005 79 5PZ -0.00007 0.00000 -0.00571 0.04889 0.02709 80 6D 0 0.00000 0.00000 -0.00043 0.00382 0.00094 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.00000 0.00000 0.00003 0.00001 83 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00003 86 2S 0.00000 0.00000 0.00000 0.00006 -0.00008 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 90 8 H 1S -0.00011 0.00000 0.00001 -0.00058 -0.00573 91 2S -0.00009 0.00000 0.00014 -0.00216 -0.00813 92 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00004 0.00013 94 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00024 95 9 H 1S 0.00232 0.00000 0.00000 0.00000 0.00019 96 2S 0.00014 0.00000 -0.00001 0.00013 0.00089 97 3PX 0.00000 -0.00021 0.00000 0.00000 0.00000 98 3PY 0.00001 0.00000 0.00000 0.00000 0.00001 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 10 H 1S 0.00000 0.00000 -0.00441 0.05586 0.06193 101 2S -0.00001 0.00000 -0.00105 0.01296 0.02101 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 -0.00088 0.00651 0.00296 104 3PZ 0.00000 0.00000 -0.00025 0.00171 0.00071 46 47 48 49 50 46 4PX 0.26144 47 4PY 0.00000 0.41943 48 4PZ 0.00000 0.00000 0.40452 49 5PX 0.09294 0.00000 0.00000 0.11879 50 5PY 0.00000 0.06952 0.00000 0.00000 0.05198 51 5PZ 0.00000 0.00000 0.04505 0.00000 0.00000 52 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 55 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00006 58 2S 0.00000 0.00000 0.00000 0.00000 -0.00052 59 3S 0.00000 0.00006 -0.00016 0.00000 -0.00010 60 4PX -0.00001 0.00000 0.00000 -0.00122 0.00000 61 4PY 0.00000 -0.00002 -0.00002 0.00000 -0.00115 62 4PZ 0.00000 -0.00002 0.00000 0.00000 -0.00063 63 5PX -0.00102 0.00000 0.00000 -0.00759 0.00000 64 5PY 0.00000 -0.00020 -0.00028 0.00000 -0.00226 65 5PZ 0.00000 -0.00038 0.00010 0.00000 -0.00205 66 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 67 6D+1 0.00000 0.00000 0.00000 -0.00002 0.00000 68 6D-1 0.00000 -0.00001 0.00000 0.00000 -0.00010 69 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00004 70 6D-2 0.00000 0.00000 0.00000 -0.00009 0.00000 71 6 N 1S 0.00000 0.00000 -0.00205 0.00000 0.00000 72 2S 0.00000 0.00000 0.02828 0.00000 -0.00001 73 3S 0.00000 -0.00001 0.02734 0.00000 -0.00002 74 4PX 0.01591 0.00000 0.00000 0.02262 0.00000 75 4PY 0.00000 0.00098 0.00009 0.00000 -0.00413 76 4PZ 0.00000 0.00000 0.09422 0.00000 -0.00012 77 5PX 0.03467 0.00000 0.00000 0.05278 0.00000 78 5PY 0.00000 -0.00355 0.00029 0.00000 -0.01031 79 5PZ 0.00000 0.00012 0.04702 0.00000 -0.00006 80 6D 0 0.00000 0.00000 0.00545 0.00000 -0.00001 81 6D+1 0.00306 0.00000 0.00000 0.00162 0.00000 82 6D-1 0.00000 0.00258 0.00009 0.00000 0.00093 83 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 84 6D-2 0.00002 0.00000 0.00000 0.00001 0.00000 85 7 H 1S 0.00000 0.00000 0.00001 0.00000 -0.00021 86 2S 0.00000 0.00004 0.00057 0.00000 -0.00006 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 90 8 H 1S 0.00000 -0.00055 -0.00102 0.00000 -0.00310 91 2S 0.00000 -0.00099 -0.00442 0.00000 -0.00219 92 3PX 0.00003 0.00000 0.00000 0.00028 0.00000 93 3PY 0.00000 0.00006 0.00003 0.00000 0.00004 94 3PZ 0.00000 0.00001 0.00007 0.00000 -0.00013 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00071 96 2S 0.00000 0.00039 0.00004 0.00000 0.00214 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00002 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 10 H 1S 0.00000 0.10994 0.02662 0.00000 0.04764 101 2S 0.00000 0.01933 0.00423 0.00000 0.01577 102 3PX 0.00201 0.00000 0.00000 0.00174 0.00000 103 3PY 0.00000 0.00471 0.00374 0.00000 -0.00022 104 3PZ 0.00000 0.00335 0.00031 0.00000 0.00042 51 52 53 54 55 51 5PZ 0.03972 52 6D 0 0.00000 0.00476 53 6D+1 0.00000 0.00000 0.00279 54 6D-1 0.00000 0.00000 0.00000 0.00548 55 6D+2 0.00000 0.00000 0.00000 0.00000 0.00102 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.00001 0.00000 0.00000 0.00000 0.00000 58 2S -0.00027 0.00000 0.00000 -0.00001 0.00000 59 3S -0.00068 -0.00001 0.00000 -0.00019 -0.00002 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00086 0.00000 0.00000 -0.00001 0.00000 62 4PZ 0.00020 0.00000 0.00000 0.00000 0.00000 63 5PX 0.00000 0.00000 -0.00004 0.00000 0.00000 64 5PY 0.00465 0.00000 0.00000 -0.00036 -0.00004 65 5PZ 0.00020 -0.00006 0.00000 0.00001 -0.00007 66 6D 0 -0.00004 0.00000 0.00000 0.00000 0.00000 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000 69 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S -0.00131 -0.00120 0.00000 -0.00001 0.00000 72 2S 0.01900 0.00882 0.00000 0.00007 0.00000 73 3S 0.02572 0.00491 0.00000 0.00006 0.00000 74 4PX 0.00000 0.00000 0.00700 0.00000 0.00000 75 4PY -0.00027 -0.00003 0.00000 0.00966 -0.00001 76 4PZ 0.00534 0.00876 0.00000 -0.00009 0.00000 77 5PX 0.00000 0.00000 0.00719 0.00000 0.00000 78 5PY -0.00040 -0.00001 0.00000 0.00961 -0.00001 79 5PZ 0.00101 -0.00002 0.00000 -0.00004 0.00000 80 6D 0 -0.00015 0.00029 0.00000 0.00001 0.00000 81 6D+1 0.00000 0.00000 0.00029 0.00000 0.00000 82 6D-1 0.00000 0.00001 0.00000 -0.00015 0.00000 83 6D+2 0.00000 0.00000 0.00000 0.00001 0.00002 84 6D-2 0.00000 0.00000 0.00001 0.00000 0.00000 85 7 H 1S 0.00052 0.00000 0.00000 0.00000 0.00000 86 2S 0.00156 0.00003 0.00000 -0.00003 0.00000 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 8 H 1S -0.00057 0.00051 0.00000 0.00040 -0.00011 91 2S -0.00254 0.00038 0.00000 0.00003 -0.00009 92 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 93 3PY -0.00005 0.00001 0.00000 0.00002 0.00000 94 3PZ 0.00014 0.00002 0.00000 0.00007 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00001 -0.00001 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 10 H 1S 0.02188 0.00096 0.00000 0.00582 0.00232 101 2S 0.00657 0.00008 0.00000 0.00046 0.00014 102 3PX 0.00000 0.00000 -0.00006 0.00000 0.00000 103 3PY 0.00070 -0.00009 0.00000 0.00007 0.00001 104 3PZ -0.00043 -0.00017 0.00000 -0.00017 0.00000 56 57 58 59 60 56 6D-2 0.00133 57 5 N 1S 0.00000 2.07730 58 2S 0.00000 -0.03239 0.38727 59 3S 0.00000 -0.03770 0.31703 0.42252 60 4PX 0.00000 0.00000 0.00000 0.00000 0.37945 61 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 5PX -0.00005 0.00000 0.00000 0.00000 0.14827 64 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 69 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 0.00000 0.00000 -0.00003 0.00000 72 2S 0.00000 0.00000 0.00000 0.00067 0.00000 73 3S 0.00000 -0.00003 0.00067 0.00597 0.00000 74 4PX -0.00001 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 0.00000 -0.00002 -0.00145 0.00000 76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 5PX 0.00000 0.00000 0.00000 0.00000 -0.00060 78 5PY 0.00000 0.00004 -0.00072 -0.00684 0.00000 79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6D 0 0.00000 0.00000 0.00001 0.00005 0.00000 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 83 6D+2 0.00000 0.00000 0.00000 -0.00005 0.00000 84 6D-2 -0.00001 0.00000 0.00000 0.00000 0.00001 85 7 H 1S 0.00000 0.00001 -0.00058 -0.00534 0.00000 86 2S 0.00000 0.00014 -0.00188 -0.00563 0.00000 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00002 88 3PY 0.00000 0.00000 0.00002 0.00010 0.00000 89 3PZ 0.00000 0.00000 0.00001 -0.00002 0.00000 90 8 H 1S 0.00000 0.00000 0.00000 0.00003 0.00000 91 2S 0.00000 0.00000 -0.00002 -0.00024 0.00000 92 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00001 -0.00052 -0.00404 0.00000 96 2S 0.00000 0.00017 -0.00207 -0.00494 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00002 98 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 99 3PZ 0.00000 0.00000 0.00003 0.00010 0.00000 100 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00000 0.00000 0.00000 -0.00004 0.00000 102 3PX -0.00021 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 4PY 0.56003 62 4PZ 0.00000 0.47310 63 5PX 0.00000 0.00000 0.21425 64 5PY 0.20383 0.00000 0.00000 0.28627 65 5PZ 0.00000 0.14325 0.00000 0.00000 0.17370 66 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 69 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 0.00000 0.00000 0.00004 0.00000 72 2S -0.00002 0.00000 0.00000 -0.00072 0.00000 73 3S -0.00145 0.00000 0.00000 -0.00684 0.00000 74 4PX 0.00000 0.00000 -0.00060 0.00000 0.00000 75 4PY -0.00026 0.00000 0.00000 -0.00894 0.00000 76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00026 77 5PX 0.00000 0.00000 -0.00465 0.00000 0.00000 78 5PY -0.00894 0.00000 0.00000 -0.03157 0.00000 79 5PZ 0.00000 0.00026 0.00000 0.00000 0.00227 80 6D 0 0.00001 0.00000 0.00000 0.00002 0.00000 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00005 83 6D+2 0.00000 0.00000 0.00000 -0.00015 0.00000 84 6D-2 0.00000 0.00000 0.00012 0.00000 0.00000 85 7 H 1S -0.00019 -0.00093 0.00000 0.00186 -0.00905 86 2S -0.00059 -0.00204 0.00000 0.00030 -0.00621 87 3PX 0.00000 0.00000 0.00024 0.00000 0.00000 88 3PY 0.00006 -0.00001 0.00000 0.00023 -0.00018 89 3PZ -0.00001 0.00003 0.00000 0.00003 -0.00004 90 8 H 1S 0.00000 0.00000 0.00000 0.00005 0.00030 91 2S 0.00009 0.00040 0.00000 0.00069 0.00278 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S -0.00043 -0.00050 0.00000 -0.00472 0.00095 96 2S -0.00094 -0.00158 0.00000 -0.00347 -0.00141 97 3PX 0.00000 0.00000 0.00023 0.00000 0.00000 98 3PY 0.00002 -0.00004 0.00000 0.00001 -0.00019 99 3PZ -0.00004 0.00015 0.00000 -0.00043 0.00082 100 10 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 101 2S -0.00002 -0.00001 0.00000 -0.00036 -0.00010 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 6D 0 0.00237 67 6D+1 0.00000 0.00109 68 6D-1 0.00000 0.00000 0.00167 69 6D+2 0.00000 0.00000 0.00000 0.00166 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00162 71 6 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00001 0.00000 0.00000 0.00000 0.00000 73 3S 0.00005 0.00000 0.00000 -0.00005 0.00000 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00001 75 4PY 0.00001 0.00000 0.00000 0.00000 0.00000 76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 5PX 0.00000 0.00000 0.00000 0.00000 0.00012 78 5PY 0.00002 0.00000 0.00000 -0.00015 0.00000 79 5PZ 0.00000 0.00000 -0.00005 0.00000 0.00000 80 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 83 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00018 0.00000 0.00015 -0.00002 0.00000 86 2S 0.00010 0.00000 0.00003 -0.00002 0.00000 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PZ 0.00001 0.00000 0.00003 0.00000 0.00000 90 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00001 0.00000 0.00001 0.00000 0.00000 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00002 0.00000 0.00028 0.00002 0.00000 96 2S -0.00005 0.00000 0.00015 0.00002 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00001 0.00000 0.00001 0.00000 0.00000 99 3PZ 0.00002 0.00000 0.00001 0.00000 0.00000 100 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00000 0.00000 0.00000 0.00000 0.00000 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 6 N 1S 2.07730 72 2S -0.03239 0.38727 73 3S -0.03770 0.31703 0.42252 74 4PX 0.00000 0.00000 0.00000 0.37945 75 4PY 0.00000 0.00000 0.00000 0.00000 0.56003 76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 5PX 0.00000 0.00000 0.00000 0.14827 0.00000 78 5PY 0.00000 0.00000 0.00000 0.00000 0.20383 79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 83 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00001 -0.00058 -0.00534 0.00000 -0.00019 86 2S 0.00014 -0.00188 -0.00563 0.00000 -0.00059 87 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 88 3PY 0.00000 0.00002 0.00010 0.00000 0.00006 89 3PZ 0.00000 0.00001 -0.00002 0.00000 -0.00001 90 8 H 1S 0.00000 0.00000 0.00003 0.00000 0.00000 91 2S 0.00000 -0.00002 -0.00024 0.00000 0.00009 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 -0.00004 0.00000 -0.00002 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 10 H 1S 0.00001 -0.00052 -0.00404 0.00000 -0.00043 101 2S 0.00017 -0.00207 -0.00494 0.00000 -0.00094 102 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 103 3PY 0.00000 0.00000 -0.00001 0.00000 0.00002 104 3PZ 0.00000 0.00003 0.00010 0.00000 -0.00004 76 77 78 79 80 76 4PZ 0.47310 77 5PX 0.00000 0.21425 78 5PY 0.00000 0.00000 0.28627 79 5PZ 0.14325 0.00000 0.00000 0.17370 80 6D 0 0.00000 0.00000 0.00000 0.00000 0.00237 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 83 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S -0.00093 0.00000 0.00186 -0.00905 0.00018 86 2S -0.00204 0.00000 0.00030 -0.00621 0.00010 87 3PX 0.00000 0.00024 0.00000 0.00000 0.00000 88 3PY -0.00001 0.00000 0.00023 -0.00018 0.00000 89 3PZ 0.00003 0.00000 0.00003 -0.00004 0.00001 90 8 H 1S 0.00000 0.00000 0.00005 0.00030 0.00000 91 2S 0.00040 0.00000 0.00069 0.00278 0.00001 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 96 2S -0.00001 0.00000 -0.00036 -0.00010 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 10 H 1S -0.00050 0.00000 -0.00472 0.00095 0.00002 101 2S -0.00158 0.00000 -0.00347 -0.00141 -0.00005 102 3PX 0.00000 0.00023 0.00000 0.00000 0.00000 103 3PY -0.00004 0.00000 0.00001 -0.00019 0.00001 104 3PZ 0.00015 0.00000 -0.00043 0.00082 0.00002 81 82 83 84 85 81 6D+1 0.00109 82 6D-1 0.00000 0.00167 83 6D+2 0.00000 0.00000 0.00166 84 6D-2 0.00000 0.00000 0.00000 0.00162 85 7 H 1S 0.00000 0.00015 -0.00002 0.00000 0.39040 86 2S 0.00000 0.00003 -0.00002 0.00000 0.07257 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00003 0.00000 0.00000 0.00000 90 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00001 0.00000 0.00000 0.00000 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 -0.00004 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 10 H 1S 0.00000 0.00028 0.00002 0.00000 0.00000 101 2S 0.00000 0.00015 0.00002 0.00000 -0.00004 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 86 87 88 89 90 86 2S 0.03084 87 3PX 0.00000 0.00027 88 3PY 0.00000 0.00000 0.00029 89 3PZ 0.00000 0.00000 0.00000 0.00281 90 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.38153 91 2S 0.00006 0.00000 0.00000 0.00000 0.08821 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S -0.00003 0.00000 0.00000 0.00000 -0.00011 96 2S -0.00022 0.00000 0.00000 0.00000 -0.00148 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 100 10 H 1S -0.00003 0.00000 0.00000 0.00000 -0.00011 101 2S -0.00022 0.00000 0.00000 0.00000 -0.00148 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 104 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 91 92 93 94 95 91 2S 0.05104 92 3PX 0.00000 0.00042 93 3PY 0.00000 0.00000 0.00027 94 3PZ 0.00000 0.00000 0.00000 0.00273 95 9 H 1S -0.00133 0.00000 -0.00001 0.00000 0.38735 96 2S -0.00250 0.00000 -0.00009 -0.00004 0.07911 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.00011 0.00000 0.00000 0.00000 0.00000 99 3PZ -0.00004 0.00000 0.00000 0.00000 0.00000 100 10 H 1S -0.00133 0.00000 -0.00001 0.00000 0.00000 101 2S -0.00250 0.00000 -0.00009 -0.00004 -0.00001 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY -0.00011 0.00000 0.00000 0.00000 0.00000 104 3PZ -0.00004 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 2S 0.03793 97 3PX 0.00000 0.00030 98 3PY 0.00000 0.00000 0.00233 99 3PZ 0.00000 0.00000 0.00000 0.00076 100 10 H 1S -0.00001 0.00000 0.00000 0.00000 0.38735 101 2S -0.00009 0.00000 0.00000 0.00000 0.07911 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 101 2S 0.03793 102 3PX 0.00000 0.00030 103 3PY 0.00000 0.00000 0.00233 104 3PZ 0.00000 0.00000 0.00000 0.00076 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.99857 0.99929 0.99929 0.00000 2 2S 0.69196 0.34598 0.34598 0.00000 3 3S 0.33313 0.16657 0.16657 0.00000 4 4PX 0.47357 0.23678 0.23678 0.00000 5 4PY 0.71552 0.35776 0.35776 0.00000 6 4PZ 0.74395 0.37198 0.37198 0.00000 7 5PX 0.35218 0.17609 0.17609 0.00000 8 5PY 0.08020 0.04010 0.04010 0.00000 9 5PZ 0.17442 0.08721 0.08721 0.00000 10 6D 0 0.04301 0.02150 0.02150 0.00000 11 6D+1 0.00856 0.00428 0.00428 0.00000 12 6D-1 0.04341 0.02171 0.02171 0.00000 13 6D+2 0.02678 0.01339 0.01339 0.00000 14 6D-2 0.02757 0.01379 0.01379 0.00000 15 2 C 1S 1.99869 0.99934 0.99934 0.00000 16 2S 0.65890 0.32945 0.32945 0.00000 17 3S 0.48866 0.24433 0.24433 0.00000 18 4PX 0.56907 0.28453 0.28453 0.00000 19 4PY 0.75194 0.37597 0.37597 0.00000 20 4PZ 0.72591 0.36295 0.36295 0.00000 21 5PX 0.48968 0.24484 0.24484 0.00000 22 5PY 0.17618 0.08809 0.08809 0.00000 23 5PZ 0.24040 0.12020 0.12020 0.00000 24 6D 0 0.02022 0.01011 0.01011 0.00000 25 6D+1 0.00630 0.00315 0.00315 0.00000 26 6D-1 0.02425 0.01213 0.01213 0.00000 27 6D+2 0.01218 0.00609 0.00609 0.00000 28 6D-2 0.00965 0.00483 0.00483 0.00000 29 3 C 1S 1.99863 0.99931 0.99931 0.00000 30 2S 0.68631 0.34316 0.34316 0.00000 31 3S 0.37580 0.18790 0.18790 0.00000 32 4PX 0.46693 0.23347 0.23347 0.00000 33 4PY 0.75871 0.37936 0.37936 0.00000 34 4PZ 0.73120 0.36560 0.36560 0.00000 35 5PX 0.36209 0.18105 0.18105 0.00000 36 5PY 0.15126 0.07563 0.07563 0.00000 37 5PZ 0.13838 0.06919 0.06919 0.00000 38 6D 0 0.03258 0.01629 0.01629 0.00000 39 6D+1 0.02113 0.01056 0.01056 0.00000 40 6D-1 0.04528 0.02264 0.02264 0.00000 41 6D+2 0.00873 0.00437 0.00437 0.00000 42 6D-2 0.00929 0.00464 0.00464 0.00000 43 4 C 1S 1.99863 0.99931 0.99931 0.00000 44 2S 0.68631 0.34316 0.34316 0.00000 45 3S 0.37580 0.18790 0.18790 0.00000 46 4PX 0.46693 0.23347 0.23347 0.00000 47 4PY 0.75871 0.37936 0.37936 0.00000 48 4PZ 0.73120 0.36560 0.36560 0.00000 49 5PX 0.36209 0.18105 0.18105 0.00000 50 5PY 0.15126 0.07563 0.07563 0.00000 51 5PZ 0.13838 0.06919 0.06919 0.00000 52 6D 0 0.03258 0.01629 0.01629 0.00000 53 6D+1 0.02113 0.01056 0.01056 0.00000 54 6D-1 0.04528 0.02264 0.02264 0.00000 55 6D+2 0.00873 0.00437 0.00437 0.00000 56 6D-2 0.00929 0.00464 0.00464 0.00000 57 5 N 1S 1.99893 0.99947 0.99947 0.00000 58 2S 0.77739 0.38870 0.38870 0.00000 59 3S 0.78315 0.39158 0.39158 0.00000 60 4PX 0.61668 0.30834 0.30834 0.00000 61 4PY 0.89011 0.44506 0.44506 0.00000 62 4PZ 0.79409 0.39704 0.39704 0.00000 63 5PX 0.53306 0.26653 0.26653 0.00000 64 5PY 0.53652 0.26826 0.26826 0.00000 65 5PZ 0.38932 0.19466 0.19466 0.00000 66 6D 0 0.01515 0.00757 0.00757 0.00000 67 6D+1 0.00629 0.00314 0.00314 0.00000 68 6D-1 0.00982 0.00491 0.00491 0.00000 69 6D+2 0.00803 0.00401 0.00401 0.00000 70 6D-2 0.00671 0.00336 0.00336 0.00000 71 6 N 1S 1.99893 0.99947 0.99947 0.00000 72 2S 0.77739 0.38870 0.38870 0.00000 73 3S 0.78315 0.39158 0.39158 0.00000 74 4PX 0.61668 0.30834 0.30834 0.00000 75 4PY 0.89011 0.44506 0.44506 0.00000 76 4PZ 0.79409 0.39704 0.39704 0.00000 77 5PX 0.53306 0.26653 0.26653 0.00000 78 5PY 0.53652 0.26826 0.26826 0.00000 79 5PZ 0.38932 0.19466 0.19466 0.00000 80 6D 0 0.01515 0.00757 0.00757 0.00000 81 6D+1 0.00629 0.00314 0.00314 0.00000 82 6D-1 0.00982 0.00491 0.00491 0.00000 83 6D+2 0.00803 0.00401 0.00401 0.00000 84 6D-2 0.00671 0.00336 0.00336 0.00000 85 7 H 1S 0.76688 0.38344 0.38344 0.00000 86 2S 0.14861 0.07430 0.07430 0.00000 87 3PX 0.00416 0.00208 0.00208 0.00000 88 3PY 0.00220 0.00110 0.00110 0.00000 89 3PZ 0.02380 0.01190 0.01190 0.00000 90 8 H 1S 0.75706 0.37853 0.37853 0.00000 91 2S 0.17660 0.08830 0.08830 0.00000 92 3PX 0.00615 0.00308 0.00308 0.00000 93 3PY 0.00359 0.00179 0.00179 0.00000 94 3PZ 0.02287 0.01144 0.01144 0.00000 95 9 H 1S 0.76336 0.38168 0.38168 0.00000 96 2S 0.15568 0.07784 0.07784 0.00000 97 3PX 0.00438 0.00219 0.00219 0.00000 98 3PY 0.01979 0.00989 0.00989 0.00000 99 3PZ 0.00683 0.00341 0.00341 0.00000 100 10 H 1S 0.76336 0.38168 0.38168 0.00000 101 2S 0.15568 0.07784 0.07784 0.00000 102 3PX 0.00438 0.00219 0.00219 0.00000 103 3PY 0.01979 0.00989 0.00989 0.00000 104 3PZ 0.00683 0.00341 0.00341 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.423982 -0.024182 -0.104308 -0.104308 0.542749 0.542749 2 C -0.024182 4.938452 0.520189 0.520189 -0.050070 -0.050070 3 C -0.104308 0.520189 4.495041 -0.053070 0.541841 -0.024590 4 C -0.104308 0.520189 -0.053070 4.495041 -0.024590 0.541841 5 N 0.542749 -0.050070 0.541841 -0.024590 6.466882 -0.063605 6 N 0.542749 -0.050070 -0.024590 0.541841 -0.063605 6.466882 7 H 0.429371 0.000658 0.002368 0.002368 -0.029174 -0.029174 8 H 0.000134 0.417232 -0.030169 -0.030169 0.004106 0.004106 9 H 0.003330 -0.050181 0.434501 0.004512 -0.022351 -0.000546 10 H 0.003330 -0.050181 0.004512 0.434501 -0.000546 -0.022351 7 8 9 10 1 C 0.429371 0.000134 0.003330 0.003330 2 C 0.000658 0.417232 -0.050181 -0.050181 3 C 0.002368 -0.030169 0.434501 0.004512 4 C 0.002368 -0.030169 0.004512 0.434501 5 N -0.029174 0.004106 -0.022351 -0.000546 6 N -0.029174 0.004106 -0.000546 -0.022351 7 H 0.569741 0.000066 -0.000289 -0.000289 8 H 0.000066 0.612410 -0.005725 -0.005725 9 H -0.000289 -0.005725 0.586909 -0.000117 10 H -0.000289 -0.005725 -0.000117 0.586909 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 6 N 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 C 0.287152 0.000000 2 C -0.172037 0.000000 3 C 0.213685 0.000000 4 C 0.213685 0.000000 5 N -0.365243 0.000000 6 N -0.365243 0.000000 7 H 0.054356 0.000000 8 H 0.033734 0.000000 9 H 0.049956 0.000000 10 H 0.049956 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.341508 0.000000 2 C -0.138303 0.000000 3 C 0.263641 0.000000 4 C 0.263641 0.000000 5 N -0.365243 0.000000 6 N -0.365243 0.000000 Electronic spatial extent (au): = 409.2304 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.2967 Tot= 2.2967 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2155 YY= -36.7666 ZZ= -30.5297 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7116 YY= -2.2627 ZZ= 3.9742 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.1243 XYY= 0.0000 XXY= 0.0000 XXZ= -1.7590 XZZ= 0.0000 YZZ= 0.0000 YYZ= 14.4263 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -36.8928 YYYY= -250.3650 ZZZZ= -223.1328 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -50.2793 XXZZ= -52.5680 YYZZ= -89.0201 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.092515402214D+02 E-N=-1.031928947317D+03 KE= 2.624194631982D+02 Symmetry A1 KE= 1.618779906249D+02 Symmetry A2 KE= 2.693320239177D+00 Symmetry B1 KE= 4.414802943052D+00 Symmetry B2 KE= 9.343334939104D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -15.575983 22.125783 2 (A1)--O -15.575958 22.126287 3 (A1)--O -11.316931 16.028465 4 (A1)--O -11.302335 16.026954 5 (B2)--O -11.302321 16.028120 6 (A1)--O -11.252680 16.024890 7 (A1)--O -1.312975 1.802345 8 (B2)--O -1.195846 2.052797 9 (A1)--O -1.075618 1.668047 10 (B2)--O -0.894534 1.642160 11 (A1)--O -0.889993 1.645626 12 (A1)--O -0.737409 1.041422 13 (B2)--O -0.699083 1.649275 14 (A1)--O -0.650192 1.296741 15 (B2)--O -0.593543 1.351167 16 (A1)--O -0.584085 1.453677 17 (B1)--O -0.573650 1.081436 18 (A1)--O -0.470567 1.824540 19 (A2)--O -0.418542 1.346660 20 (B2)--O -0.412581 1.867373 21 (B1)--O -0.375625 1.125966 22 (A2)--V 0.104040 1.406300 23 (B1)--V 0.118388 1.277537 24 (A1)--V 0.185978 0.605715 25 (B2)--V 0.221881 0.614020 26 (A1)--V 0.231130 0.615997 27 (A1)--V 0.247702 0.648281 28 (B1)--V 0.327819 1.563608 29 (A1)--V 0.380972 1.284075 30 (B2)--V 0.381220 1.371254 31 (B2)--V 0.469760 1.067381 32 (A1)--V 0.494272 1.428372 33 (B2)--V 0.508570 1.103691 34 (A1)--V 0.537687 2.059243 35 (A1)--V 0.646786 1.585143 36 (B1)--V 0.652438 1.913890 37 (B2)--V 0.694157 1.972657 38 (B1)--V 0.715014 1.915113 39 (A1)--V 0.715562 2.018650 40 (A2)--V 0.725410 1.944507 41 (A1)--V 0.727947 1.849525 42 (B2)--V 0.743735 2.412473 43 (B1)--V 0.814196 2.176397 44 (B2)--V 0.819214 2.247555 45 (A1)--V 0.831591 2.614499 46 (A1)--V 0.918029 1.891642 47 (B2)--V 0.947337 2.913512 48 (A1)--V 0.949350 2.898612 49 (A1)--V 0.978366 2.319908 50 (B2)--V 1.059103 2.099979 51 (A1)--V 1.067596 2.118922 52 (B1)--V 1.073360 1.732285 53 (A2)--V 1.089580 2.881791 54 (A1)--V 1.142991 2.645747 55 (B2)--V 1.154359 2.299537 56 (A2)--V 1.188688 1.902280 57 (B1)--V 1.188769 2.999410 58 (B2)--V 1.230586 2.397134 59 (A1)--V 1.252171 2.317842 60 (B1)--V 1.296922 1.898042 61 (A2)--V 1.300731 1.925751 62 (A1)--V 1.304398 2.164256 63 (B2)--V 1.369563 2.339144 64 (B1)--V 1.413307 2.076627 65 (A2)--V 1.514729 2.355493 66 (A1)--V 1.522540 2.370774 67 (A1)--V 1.560285 2.341045 68 (A1)--V 1.682037 2.504013 69 (B2)--V 1.722683 2.798657 70 (B1)--V 1.761275 2.425920 71 (B2)--V 1.764279 2.763335 72 (B2)--V 1.815038 2.867637 73 (A1)--V 1.816232 2.545312 74 (B1)--V 1.901647 2.409260 75 (B2)--V 1.904725 2.798213 76 (A1)--V 1.930105 2.975960 77 (B2)--V 1.935503 3.065472 78 (B1)--V 1.988899 2.518545 79 (A2)--V 1.989644 2.576351 80 (A1)--V 2.045099 3.304002 81 (A2)--V 2.103746 2.840336 82 (A1)--V 2.141450 3.572202 83 (B2)--V 2.148867 3.678975 84 (B2)--V 2.251200 3.435307 85 (A1)--V 2.265337 3.374535 86 (B1)--V 2.309380 2.875769 87 (A1)--V 2.405056 3.888962 88 (B2)--V 2.458045 3.715334 89 (A2)--V 2.471554 3.250661 90 (B1)--V 2.496235 3.439576 91 (A1)--V 2.511585 3.940268 92 (B2)--V 2.572489 3.896568 93 (B1)--V 2.678236 3.490944 94 (A1)--V 2.746614 4.382946 95 (A1)--V 2.807963 4.188804 96 (A2)--V 2.888715 3.744500 97 (B2)--V 2.897241 4.465746 98 (A1)--V 3.022718 4.598748 99 (B2)--V 3.067791 4.343656 100 (A1)--V 3.134123 4.507413 101 (B2)--V 3.212994 4.709254 102 (A1)--V 3.275686 4.783418 103 (B2)--V 3.300075 4.793851 104 (A1)--V 3.771740 5.044165 Orbital energies and kinetic energies (beta): 1 2 1 (B2)--O -15.575983 22.125783 2 (A1)--O -15.575958 22.126287 3 (A1)--O -11.316931 16.028465 4 (A1)--O -11.302335 16.026954 5 (B2)--O -11.302321 16.028120 6 (A1)--O -11.252680 16.024890 7 (A1)--O -1.312975 1.802345 8 (B2)--O -1.195846 2.052797 9 (A1)--O -1.075618 1.668047 10 (B2)--O -0.894534 1.642160 11 (A1)--O -0.889993 1.645626 12 (A1)--O -0.737409 1.041422 13 (B2)--O -0.699083 1.649275 14 (A1)--O -0.650192 1.296741 15 (B2)--O -0.593543 1.351167 16 (A1)--O -0.584085 1.453677 17 (B1)--O -0.573650 1.081436 18 (A1)--O -0.470567 1.824540 19 (A2)--O -0.418542 1.346660 20 (B2)--O -0.412581 1.867373 21 (B1)--O -0.375625 1.125966 22 (A2)--V 0.104040 1.406300 23 (B1)--V 0.118388 1.277537 24 (A1)--V 0.185978 0.605715 25 (B2)--V 0.221881 0.614020 26 (A1)--V 0.231130 0.615997 27 (A1)--V 0.247702 0.648281 28 (B1)--V 0.327819 1.563608 29 (A1)--V 0.380972 1.284075 30 (B2)--V 0.381220 1.371254 31 (B2)--V 0.469760 1.067381 32 (A1)--V 0.494272 1.428372 33 (B2)--V 0.508570 1.103691 34 (A1)--V 0.537687 2.059243 35 (A1)--V 0.646786 1.585143 36 (B1)--V 0.652438 1.913890 37 (B2)--V 0.694157 1.972657 38 (B1)--V 0.715014 1.915113 39 (A1)--V 0.715562 2.018650 40 (A2)--V 0.725410 1.944507 41 (A1)--V 0.727947 1.849525 42 (B2)--V 0.743735 2.412473 43 (B1)--V 0.814196 2.176397 44 (B2)--V 0.819214 2.247555 45 (A1)--V 0.831591 2.614499 46 (A1)--V 0.918029 1.891642 47 (B2)--V 0.947337 2.913512 48 (A1)--V 0.949350 2.898612 49 (A1)--V 0.978366 2.319908 50 (B2)--V 1.059103 2.099979 51 (A1)--V 1.067596 2.118922 52 (B1)--V 1.073360 1.732285 53 (A2)--V 1.089580 2.881791 54 (A1)--V 1.142991 2.645747 55 (B2)--V 1.154359 2.299537 56 (A2)--V 1.188688 1.902280 57 (B1)--V 1.188769 2.999410 58 (B2)--V 1.230586 2.397134 59 (A1)--V 1.252171 2.317842 60 (B1)--V 1.296922 1.898042 61 (A2)--V 1.300731 1.925751 62 (A1)--V 1.304398 2.164256 63 (B2)--V 1.369563 2.339144 64 (B1)--V 1.413307 2.076627 65 (A2)--V 1.514729 2.355493 66 (A1)--V 1.522540 2.370774 67 (A1)--V 1.560285 2.341045 68 (A1)--V 1.682037 2.504013 69 (B2)--V 1.722683 2.798657 70 (B1)--V 1.761275 2.425920 71 (B2)--V 1.764279 2.763335 72 (B2)--V 1.815038 2.867637 73 (A1)--V 1.816232 2.545312 74 (B1)--V 1.901647 2.409260 75 (B2)--V 1.904725 2.798213 76 (A1)--V 1.930105 2.975960 77 (B2)--V 1.935503 3.065472 78 (B1)--V 1.988899 2.518545 79 (A2)--V 1.989644 2.576351 80 (A1)--V 2.045099 3.304002 81 (A2)--V 2.103746 2.840336 82 (A1)--V 2.141450 3.572202 83 (B2)--V 2.148867 3.678975 84 (B2)--V 2.251200 3.435307 85 (A1)--V 2.265337 3.374535 86 (B1)--V 2.309380 2.875769 87 (A1)--V 2.405056 3.888962 88 (B2)--V 2.458045 3.715334 89 (A2)--V 2.471554 3.250661 90 (B1)--V 2.496235 3.439576 91 (A1)--V 2.511585 3.940268 92 (B2)--V 2.572489 3.896568 93 (B1)--V 2.678236 3.490944 94 (A1)--V 2.746614 4.382946 95 (A1)--V 2.807963 4.188804 96 (A2)--V 2.888715 3.744500 97 (B2)--V 2.897241 4.465746 98 (A1)--V 3.022718 4.598748 99 (B2)--V 3.067791 4.343656 100 (A1)--V 3.134123 4.507413 101 (B2)--V 3.212994 4.709254 102 (A1)--V 3.275686 4.783418 103 (B2)--V 3.300075 4.793851 104 (A1)--V 3.771740 5.044165 Total kinetic energy from orbitals= 2.624194631982D+02 Leave Link 601 at Thu Nov 5 22:53:49 2020, MaxMem= 16106127360 cpu: 1.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-3\SP\UMP5-FC\CC-pVDZ\C4H4N2\LOOS\05-Nov-2020\0\\#p MP5/cc-pvdz pop=full unit=au\\pyrimidine\\0,1\C,0,0.,0.,1.2780600628\ C,0,0.,0.,-1.3780350521\C,0,0.,1.1815075058,-0.6501968717\C,0,0.,-1.18 15075058,-0.6501968717\N,0,0.,1.1970739678,0.6859181325\N,0,0.,-1.1970 739678,0.6859181325\H,0,0.,0.,2.3589675151\H,0,0.,0.,-2.4560222454\H,0 ,0.,2.1439579733,-1.1448841408\H,0,0.,-2.1439579733,-1.1448841408\\Ver sion=ES64L-G09RevD.01\State=1-A1\HF=-262.7136528\MP2=-263.5437103\MP3= -263.563265\MP4D=-263.5850295\MP4DQ=-263.5622262\MP4SDTQ=-263.6129194\ MP5=-263.603644\PUHF=-262.7136528\PMP2-0=-263.5437103\PMP3-0=-263.5632 65\S2=0.\S2-1=0.\S2A=0.\RMSD=3.522e-09\PG=C02V [C2(H1C1C1H1),SGV(C2H2N 2)]\\@ OPTIMIST - A PESSIMIST WHO LACKS EXPERIENCE Job cpu time: 0 days 17 hours 10 minutes 21.7 seconds. File lengths (MBytes): RWF= 73721 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 5 22:53:49 2020.