Entering Gaussian System, Link 0=g09 Input=pyrazine_MP5.inp Output=pyrazine_MP5.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145420/Gau-20047.inp" -scrdir="/mnt/beegfs/tmpdir/1145420/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 20048. 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 15:56:45 2020, MaxMem= 16106127360 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -------- pyrazine -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 2.13189 1.31511 C 0. -2.13189 1.31511 C 0. 2.13189 -1.31511 C 0. -2.13189 -1.31511 N 0. 0. 2.6662 N 0. 0. -2.6662 H 0. 3.88751 2.35234 H 0. -3.88751 2.35234 H 0. 3.88751 -2.35234 H 0. -3.88751 -2.35234 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 15:56:45 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 1.128146 0.695926 2 6 0 0.000000 -1.128146 0.695926 3 6 0 0.000000 1.128146 -0.695926 4 6 0 0.000000 -1.128146 -0.695926 5 7 0 0.000000 0.000000 1.410893 6 7 0 0.000000 0.000000 -1.410893 7 1 0 0.000000 2.057184 1.244806 8 1 0 0.000000 -2.057184 1.244806 9 1 0 0.000000 2.057184 -1.244806 10 1 0 0.000000 -2.057184 -1.244806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.256292 0.000000 3 C 1.391851 2.651057 0.000000 4 C 2.651057 1.391851 2.256292 0.000000 5 N 1.335624 1.335624 2.389853 2.389853 0.000000 6 N 2.389853 2.389853 1.335624 1.335624 2.821786 7 H 1.079065 3.232274 2.151639 3.729982 2.063878 8 H 3.232274 1.079065 3.729982 2.151639 2.063878 9 H 2.151639 3.729982 1.079065 3.232274 3.359277 10 H 3.729982 2.151639 3.232274 1.079065 3.359277 6 7 8 9 10 6 N 0.000000 7 H 3.359277 0.000000 8 H 3.359277 4.114368 0.000000 9 H 2.063878 2.489612 4.808970 0.000000 10 H 2.063878 4.808970 2.489612 4.114368 0.000000 Stoichiometry C4H4N2 Framework group D2H[C2"(N.N),SG(C4H4)] Deg. of freedom 5 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.128146 0.695926 2 6 0 0.000000 -1.128146 0.695926 3 6 0 0.000000 1.128146 -0.695926 4 6 0 0.000000 -1.128146 -0.695926 5 7 0 0.000000 0.000000 1.410893 6 7 0 0.000000 0.000000 -1.410893 7 1 0 0.000000 2.057184 1.244806 8 1 0 0.000000 -2.057184 1.244806 9 1 0 0.000000 2.057184 -1.244806 10 1 0 0.000000 -2.057184 -1.244806 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4667223 5.9286710 3.0930095 Leave Link 202 at Thu Nov 5 15:56:45 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 23 symmetry adapted cartesian basis functions of AG symmetry. There are 6 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 18 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 23 symmetry adapted cartesian basis functions of B1U symmetry. There are 18 symmetry adapted cartesian basis functions of B2U symmetry. There are 8 symmetry adapted cartesian basis functions of B3U symmetry. There are 21 symmetry adapted basis functions of AG symmetry. There are 6 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 17 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 21 symmetry adapted basis functions of B1U symmetry. There are 17 symmetry adapted basis functions of B2U symmetry. There are 8 symmetry adapted basis functions of B3U symmetry. 104 basis functions, 226 primitive gaussians, 110 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 209.0820443772 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= 3 SFac= 4.00D+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 15:56:46 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= 1.37D-03 NBF= 21 6 8 17 6 21 17 8 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 21 6 8 17 6 21 17 8 Leave Link 302 at Thu Nov 5 15:56:46 2020, MaxMem= 16106127360 cpu: 1.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 5 15:56:47 2020, MaxMem= 16106127360 cpu: 0.2 (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= -262.928285299370 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Alpha Orbitals: Occupied (B1U) (AG) (AG) (B2U) (B1U) (B3G) (AG) (B1U) (B2U) (AG) (B3G) (B2U) (AG) (B1U) (B2U) (B3U) (B3G) (B2G) (B1U) (B1G) (AG) Virtual (B3U) (AU) (B2G) (AG) (B2U) (AG) (B1U) (B3G) (B2U) (B3G) (B1U) (B1U) (B3G) (B2U) (AG) (B3U) (B2U) (AG) (B1G) (AG) (B2G) (B1U) (B3G) (AU) (B3G) (B1U) (B2U) (AG) (B3U) (B3U) (AG) (B1U) (B2G) (B1U) (B2U) (B1G) (B3G) (B1G) (B1U) (B3G) (AU) (B2U) (B3U) (B2G) (AG) (B3G) (AG) (B2U) (AG) (AU) (B3G) (B1U) (AG) (B2U) (B1U) (B3U) (B2G) (B1G) (B1U) (B2U) (B2G) (B1U) (AG) (B3G) (AU) (B2U) (B3U) (B3G) (AG) (B1U) (B1G) (B2G) (B2U) (B3G) (AU) (B1U) (AG) (B2U) (AG) (B3G) (B1U) (B3G) (B1U) Beta Orbitals: Occupied (B1U) (AG) (AG) (B2U) (B1U) (B3G) (AG) (B1U) (B2U) (AG) (B3G) (B2U) (AG) (B1U) (B2U) (B3U) (B3G) (B2G) (B1U) (B1G) (AG) Virtual (B3U) (AU) (B2G) (AG) (B2U) (AG) (B1U) (B3G) (B2U) (B3G) (B1U) (B1U) (B3G) (B2U) (AG) (B3U) (B2U) (AG) (B1G) (AG) (B2G) (B1U) (B3G) (AU) (B3G) (B1U) (B2U) (AG) (B3U) (B3U) (AG) (B1U) (B2G) (B1U) (B2U) (B1G) (B3G) (B1G) (B1U) (B3G) (AU) (B2U) (B3U) (B2G) (AG) (B3G) (AG) (B2U) (AG) (AU) (B3G) (B1U) (AG) (B2U) (B1U) (B3U) (B2G) (B1G) (B1U) (B2U) (B2G) (B1U) (AG) (B3G) (AU) (B2U) (B3U) (B3G) (AG) (B1U) (B1G) (B2G) (B2U) (B3G) (AU) (B1U) (AG) (B2U) (AG) (B3G) (B1U) (B3G) (B1U) The electronic state of the initial guess is 1-AG. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Leave Link 401 at Thu Nov 5 15:56:47 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=16939106. IVT= 57238 IEndB= 57238 NGot= 16106127360 MDV= 16102138471 LenX= 16102138471 LenY= 16102125930 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= -262.559695828846 DIIS: error= 4.43D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -262.559695828846 IErMin= 1 ErrMin= 4.43D-02 ErrMax= 4.43D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.50D-01 BMatP= 7.50D-01 IDIUse=3 WtCom= 5.57D-01 WtEn= 4.43D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.461 Goal= None Shift= 0.000 Gap= 0.461 Goal= None Shift= 0.000 GapD= 0.461 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=4.97D-03 MaxDP=8.01D-02 OVMax= 1.05D-01 Cycle 2 Pass 1 IDiag 1: E= -262.692712731568 Delta-E= -0.133016902722 Rises=F Damp=F DIIS: error= 9.52D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -262.692712731568 IErMin= 2 ErrMin= 9.52D-03 ErrMax= 9.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-02 BMatP= 7.50D-01 IDIUse=3 WtCom= 9.05D-01 WtEn= 9.52D-02 Coeff-Com: 0.914D-01 0.909D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.827D-01 0.917D+00 Gap= 0.450 Goal= None Shift= 0.000 Gap= 0.450 Goal= None Shift= 0.000 RMSDP=1.15D-03 MaxDP=1.87D-02 DE=-1.33D-01 OVMax= 2.32D-02 Cycle 3 Pass 1 IDiag 1: E= -262.702098882006 Delta-E= -0.009386150438 Rises=F Damp=F DIIS: error= 3.37D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -262.702098882006 IErMin= 3 ErrMin= 3.37D-03 ErrMax= 3.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-03 BMatP= 4.36D-02 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.37D-02 Coeff-Com: -0.202D-01 0.165D+00 0.855D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.195D-01 0.159D+00 0.860D+00 Gap= 0.450 Goal= None Shift= 0.000 Gap= 0.450 Goal= None Shift= 0.000 RMSDP=2.29D-04 MaxDP=4.08D-03 DE=-9.39D-03 OVMax= 7.00D-03 Cycle 4 Pass 1 IDiag 1: E= -262.702973390239 Delta-E= -0.000874508233 Rises=F Damp=F DIIS: error= 8.22D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -262.702973390239 IErMin= 4 ErrMin= 8.22D-04 ErrMax= 8.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.95D-05 BMatP= 3.36D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.22D-03 Coeff-Com: -0.251D-02-0.208D-01 0.226D-01 0.100D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.249D-02-0.207D-01 0.224D-01 0.100D+01 Gap= 0.450 Goal= None Shift= 0.000 Gap= 0.450 Goal= None Shift= 0.000 RMSDP=7.24D-05 MaxDP=1.13D-03 DE=-8.75D-04 OVMax= 1.64D-03 Cycle 5 Pass 1 IDiag 1: E= -262.703005808072 Delta-E= -0.000032417833 Rises=F Damp=F DIIS: error= 2.87D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -262.703005808072 IErMin= 5 ErrMin= 2.87D-04 ErrMax= 2.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.47D-06 BMatP= 8.95D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.87D-03 Coeff-Com: 0.615D-03-0.116D-01-0.415D-01 0.851D-01 0.967D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.613D-03-0.115D-01-0.414D-01 0.848D-01 0.968D+00 Gap= 0.450 Goal= None Shift= 0.000 Gap= 0.450 Goal= None Shift= 0.000 RMSDP=2.06D-05 MaxDP=5.76D-04 DE=-3.24D-05 OVMax= 1.05D-03 Cycle 6 Pass 1 IDiag 1: E= -262.703010021740 Delta-E= -0.000004213668 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -262.703010021740 IErMin= 6 ErrMin= 1.11D-04 ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-06 BMatP= 9.47D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 Coeff-Com: 0.480D-03-0.715D-03-0.135D-01-0.110D+00 0.320D+00 0.804D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.479D-03-0.714D-03-0.134D-01-0.110D+00 0.320D+00 0.804D+00 Gap= 0.450 Goal= None Shift= 0.000 Gap= 0.450 Goal= None Shift= 0.000 RMSDP=8.20D-06 MaxDP=2.05D-04 DE=-4.21D-06 OVMax= 2.43D-04 Cycle 7 Pass 1 IDiag 1: E= -262.703010818905 Delta-E= -0.000000797165 Rises=F Damp=F DIIS: error= 2.84D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -262.703010818905 IErMin= 7 ErrMin= 2.84D-05 ErrMax= 2.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-07 BMatP= 2.56D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D-03 0.142D-02 0.102D-01 0.385D-01-0.182D+00-0.564D+00 Coeff-Com: 0.170D+01 Coeff: -0.273D-03 0.142D-02 0.102D-01 0.385D-01-0.182D+00-0.564D+00 Coeff: 0.170D+01 Gap= 0.451 Goal= None Shift= 0.000 Gap= 0.451 Goal= None Shift= 0.000 RMSDP=4.19D-06 MaxDP=9.27D-05 DE=-7.97D-07 OVMax= 2.33D-04 Cycle 8 Pass 1 IDiag 1: E= -262.703010942567 Delta-E= -0.000000123662 Rises=F Damp=F DIIS: error= 3.14D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -262.703010942567 IErMin= 8 ErrMin= 3.14D-06 ErrMax= 3.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-09 BMatP= 1.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.637D-04-0.399D-03-0.266D-02-0.777D-02 0.480D-01 0.131D+00 Coeff-Com: -0.509D+00 0.134D+01 Coeff: 0.637D-04-0.399D-03-0.266D-02-0.777D-02 0.480D-01 0.131D+00 Coeff: -0.509D+00 0.134D+01 Gap= 0.451 Goal= None Shift= 0.000 Gap= 0.451 Goal= None Shift= 0.000 RMSDP=6.56D-07 MaxDP=9.59D-06 DE=-1.24D-07 OVMax= 2.59D-05 Cycle 9 Pass 1 IDiag 1: E= -262.703010944500 Delta-E= -0.000000001933 Rises=F Damp=F DIIS: error= 6.21D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -262.703010944500 IErMin= 9 ErrMin= 6.21D-07 ErrMax= 6.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-11 BMatP= 2.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.446D-05 0.344D-04 0.227D-03 0.387D-03-0.390D-02-0.105D-01 Coeff-Com: 0.539D-01-0.271D+00 0.123D+01 Coeff: -0.446D-05 0.344D-04 0.227D-03 0.387D-03-0.390D-02-0.105D-01 Coeff: 0.539D-01-0.271D+00 0.123D+01 Gap= 0.451 Goal= None Shift= 0.000 Gap= 0.451 Goal= None Shift= 0.000 RMSDP=9.60D-08 MaxDP=1.19D-06 DE=-1.93D-09 OVMax= 2.07D-06 Cycle 10 Pass 1 IDiag 1: E= -262.703010944536 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 8.48D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -262.703010944536 IErMin=10 ErrMin= 8.48D-08 ErrMax= 8.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-12 BMatP= 5.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.963D-06 0.506D-05 0.337D-04 0.179D-03-0.733D-03-0.190D-02 Coeff-Com: 0.485D-02 0.141D-01-0.257D+00 0.124D+01 Coeff: -0.963D-06 0.506D-05 0.337D-04 0.179D-03-0.733D-03-0.190D-02 Coeff: 0.485D-02 0.141D-01-0.257D+00 0.124D+01 Gap= 0.451 Goal= None Shift= 0.000 Gap= 0.451 Goal= None Shift= 0.000 RMSDP=2.20D-08 MaxDP=2.69D-07 DE=-3.66D-11 OVMax= 4.77D-07 Cycle 11 Pass 1 IDiag 1: E= -262.703010944530 Delta-E= 0.000000000006 Rises=F Damp=F DIIS: error= 8.18D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -262.703010944536 IErMin=11 ErrMin= 8.18D-09 ErrMax= 8.18D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-14 BMatP= 1.51D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.349D-06-0.208D-05-0.140D-04-0.526D-04 0.270D-03 0.721D-03 Coeff-Com: -0.240D-02 0.226D-02 0.360D-01-0.287D+00 0.125D+01 Coeff: 0.349D-06-0.208D-05-0.140D-04-0.526D-04 0.270D-03 0.721D-03 Coeff: -0.240D-02 0.226D-02 0.360D-01-0.287D+00 0.125D+01 Gap= 0.451 Goal= None Shift= 0.000 Gap= 0.451 Goal= None Shift= 0.000 RMSDP=3.07D-09 MaxDP=4.74D-08 DE= 6.03D-12 OVMax= 6.66D-08 SCF Done: E(UHF) = -262.703010945 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0011 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 2.624197163114D+02 PE=-1.031504678742D+03 EE= 2.972999071092D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Thu Nov 5 15:56:48 2020, MaxMem= 16106127360 cpu: 5.9 (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 1.12D-04 Largest core mixing into a valence orbital is 5.55D-05 Largest valence mixing into a core orbital is 1.12D-04 Largest core mixing into a valence orbital is 5.55D-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 15:56:49 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= 16105664395 LASXX= 12072271 LTotXX= 12072271 LenRXX= 35604472 LTotAB= 23532201 MaxLAS= 8804565 LenRXY= 0 NonZer= 47676743 LenScr= 72089600 LnRSAI= 17431260 LnScr1= 26673152 LExtra= 0 Total= 151798484 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= 16105664395 LASXX= 12072271 LTotXX= 12072271 LenRXX= 12072271 LTotAB= 0 MaxLAS= 8804565 LenRXY= 0 NonZer= 24144542 LenScr= 36765696 LnRSAI= 17431260 LnScr1= 26673152 LExtra= 0 Total= 92942379 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 = 0.4280007545D-01 E2= -0.1132418773D+00 alpha-beta T2 = 0.2177146357D+00 E2= -0.6081339788D+00 beta-beta T2 = 0.4280007545D-01 E2= -0.1132418773D+00 ANorm= 0.1141628130D+01 E2 = -0.8346177335D+00 EUMP2 = -0.26353762867800D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.26270301094D+03 E(PMP2)= -0.26353762868D+03 Leave Link 804 at Thu Nov 5 15:56:55 2020, MaxMem= 16106127360 cpu: 45.2 (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)= -0.26355666630D+03 MP4(D)= -0.22611214D-01 MP4(S)= -0.74838086D-02 MP4(R+Q)= 0.23758498D-01 Time for triples= 579.08 seconds. MP4(T)= -0.42915211D-01 E3= -0.19037621D-01 EUMP3= -0.26355666630D+03 E4(DQ)= 0.11472839D-02 UMP4(DQ)= -0.26355551901D+03 E4(SDQ)= -0.63365247D-02 UMP4(SDQ)= -0.26356300282D+03 E4(SDTQ)= -0.49251735D-01 UMP4(SDTQ)= -0.26360591803D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: E(VAR1)= -0.26335799880D+03 E(CISD,4)= -0.26333360942D+03 Largest amplitude= 7.86D-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 -262.703011 -263.537629 -263.556666 -263.605918 s+1,s+2 0.00000 0.00000 -262.703011 -263.537629 -263.556666 -263.605918 s+1 to s+3 0.00000 0.00000 -262.703011 -263.537629 -263.556666 -263.605918 s+1 to s+4 0.00000 0.00000 -262.703011 -263.537629 -263.556666 -263.605918 s+1 to s+5 0.00000 0.00000 -262.703011 s+1 to s+6 0.00000 0.00000 -262.703011 Leave Link 916 at Thu Nov 5 15:58:24 2020, MaxMem= 16106127360 cpu: 704.6 (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= 3191.29 seconds. Disk space used for TT scratch files : 1929781125 words E5TTaaa = 0.49878697D-05 E5TTaab = -0.14416753D-02 E5TTabb = -0.14416753D-02 E5TTbbb = 0.49878697D-05 E5TT = -0.28733748D-02 E5TQ2 = 0.10714233D-01 EQQ2 = -0.66135324D-02 EMP5QQ(I) = 0.18337422034D-02 Time for triples= 3798.73 seconds. EMP5DT = 0.51156380215D-02 EMP5(ST+TQ(I)) = 0.32682012559D-02 EMP5DQ = 0.25886070508D-02 EMP5DD = -0.46990080497D-02 EMP5SS = -0.15450916145D-02 EMP5SD = 0.12826118102D-02 DEMP5 = 0.90720262517D-02 MP5 = -0.26359684601D+03 Pade Approximates from MP energies [1,0] = -0.26355711068D+03 [1,1] = -0.26352563326D+03 [2,1] = -0.26360073845D+03 Leave Link 915 at Thu Nov 5 17:54:28 2020, MaxMem= 16106127360 cpu: 53361.6 (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 (B1U) (AG) (B2U) (AG) (B1U) (B3G) (AG) (B1U) (B2U) (AG) (B3G) (AG) (B2U) (B1U) (B2U) (B3U) (B3G) (B1U) (B2G) (AG) (B1G) Virtual (B3U) (AU) (AG) (B2U) (B1U) (B3G) (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (B3G) (AG) (B2U) (B3U) (B2U) (B1G) (AG) (B2G) (AG) (B1U) (AU) (B3G) (B2U) (B3G) (B1U) (AG) (B3U) (B1U) (AG) (B3U) (B1U) (B2U) (B2G) (B3G) (B1G) (B1G) (B1U) (B3G) (B2U) (AU) (B2G) (B3U) (AG) (B3G) (AG) (B2U) (AG) (AU) (B1U) (B3G) (AG) (B3U) (B1U) (B2U) (B2G) (B1G) (B1U) (B2G) (B2U) (B1U) (AG) (B3G) (AU) (B2U) (B3U) (B3G) (AG) (B1U) (B1G) (B2G) (B2U) (B3G) (AU) (B1U) (AG) (B2U) (AG) (B1U) (B3G) (B3G) (B1U) Beta Orbitals: Occupied (B1U) (AG) (B2U) (AG) (B1U) (B3G) (AG) (B1U) (B2U) (AG) (B3G) (AG) (B2U) (B1U) (B2U) (B3U) (B3G) (B1U) (B2G) (AG) (B1G) Virtual (B3U) (AU) (AG) (B2U) (B1U) (B3G) (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (B3G) (AG) (B2U) (B3U) (B2U) (B1G) (AG) (B2G) (AG) (B1U) (AU) (B3G) (B2U) (B3G) (B1U) (AG) (B3U) (B1U) (AG) (B3U) (B1U) (B2U) (B2G) (B3G) (B1G) (B1G) (B1U) (B3G) (B2U) (AU) (B2G) (B3U) (AG) (B3G) (AG) (B2U) (AG) (AU) (B1U) (B3G) (AG) (B3U) (B1U) (B2U) (B2G) (B1G) (B1U) (B2G) (B2U) (B1U) (AG) (B3G) (AU) (B2U) (B3U) (B3G) (AG) (B1U) (B1G) (B2G) (B2U) (B3G) (AU) (B1U) (AG) (B2U) (AG) (B1U) (B3G) (B3G) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -15.59508 -15.59506 -11.28714 -11.28710 -11.28593 Alpha occ. eigenvalues -- -11.28592 -1.30850 -1.22045 -1.05409 -0.90249 Alpha occ. eigenvalues -- -0.88781 -0.72631 -0.70201 -0.67648 -0.60892 Alpha occ. eigenvalues -- -0.57240 -0.54851 -0.49872 -0.43268 -0.40920 Alpha occ. eigenvalues -- -0.35778 Alpha virt. eigenvalues -- 0.09274 0.12167 0.19575 0.20894 0.24242 Alpha virt. eigenvalues -- 0.24715 0.33067 0.33207 0.43413 0.45910 Alpha virt. eigenvalues -- 0.46370 0.57855 0.60784 0.63275 0.64085 Alpha virt. eigenvalues -- 0.65510 0.70075 0.70309 0.70971 0.74989 Alpha virt. eigenvalues -- 0.77172 0.77838 0.80183 0.85822 0.91124 Alpha virt. eigenvalues -- 0.93816 0.95385 0.97819 1.07219 1.07381 Alpha virt. eigenvalues -- 1.07693 1.10380 1.10956 1.14433 1.16680 Alpha virt. eigenvalues -- 1.18292 1.19304 1.25759 1.27572 1.31985 Alpha virt. eigenvalues -- 1.37971 1.39634 1.41295 1.42795 1.52194 Alpha virt. eigenvalues -- 1.58356 1.62682 1.74271 1.80678 1.82223 Alpha virt. eigenvalues -- 1.82529 1.84134 1.88793 1.90607 1.91577 Alpha virt. eigenvalues -- 1.91778 1.96183 1.97165 2.02626 2.10921 Alpha virt. eigenvalues -- 2.12410 2.20956 2.23138 2.26127 2.27814 Alpha virt. eigenvalues -- 2.34749 2.44763 2.47070 2.52761 2.53877 Alpha virt. eigenvalues -- 2.54889 2.69978 2.81791 2.85145 2.85629 Alpha virt. eigenvalues -- 2.87712 2.89885 3.13151 3.17666 3.20414 Alpha virt. eigenvalues -- 3.23599 3.32525 3.77329 Beta occ. eigenvalues -- -15.59508 -15.59506 -11.28714 -11.28710 -11.28593 Beta occ. eigenvalues -- -11.28592 -1.30850 -1.22045 -1.05409 -0.90249 Beta occ. eigenvalues -- -0.88781 -0.72631 -0.70201 -0.67648 -0.60892 Beta occ. eigenvalues -- -0.57240 -0.54851 -0.49872 -0.43268 -0.40920 Beta occ. eigenvalues -- -0.35778 Beta virt. eigenvalues -- 0.09274 0.12167 0.19575 0.20894 0.24242 Beta virt. eigenvalues -- 0.24715 0.33067 0.33207 0.43413 0.45910 Beta virt. eigenvalues -- 0.46370 0.57855 0.60784 0.63275 0.64085 Beta virt. eigenvalues -- 0.65510 0.70075 0.70309 0.70971 0.74989 Beta virt. eigenvalues -- 0.77172 0.77838 0.80183 0.85822 0.91124 Beta virt. eigenvalues -- 0.93816 0.95385 0.97819 1.07219 1.07381 Beta virt. eigenvalues -- 1.07693 1.10380 1.10956 1.14433 1.16680 Beta virt. eigenvalues -- 1.18292 1.19304 1.25759 1.27572 1.31985 Beta virt. eigenvalues -- 1.37971 1.39634 1.41295 1.42795 1.52194 Beta virt. eigenvalues -- 1.58356 1.62682 1.74271 1.80678 1.82223 Beta virt. eigenvalues -- 1.82529 1.84134 1.88793 1.90607 1.91577 Beta virt. eigenvalues -- 1.91778 1.96183 1.97165 2.02626 2.10921 Beta virt. eigenvalues -- 2.12410 2.20956 2.23138 2.26127 2.27814 Beta virt. eigenvalues -- 2.34749 2.44763 2.47070 2.52761 2.53877 Beta virt. eigenvalues -- 2.54889 2.69978 2.81791 2.85145 2.85629 Beta virt. eigenvalues -- 2.87712 2.89885 3.13151 3.17666 3.20414 Beta virt. eigenvalues -- 3.23599 3.32525 3.77329 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (B1U)--O (AG)--O (B2U)--O (AG)--O (B1U)--O Eigenvalues -- -15.59508 -15.59506 -11.28714 -11.28710 -11.28593 1 1 C 1S 0.00006 0.00006 0.49855 0.49852 0.49867 2 2S 0.00014 -0.00003 0.00892 0.00878 0.00908 3 3S 0.00390 0.00140 -0.00187 -0.00181 -0.00115 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY -0.00004 0.00007 -0.00023 -0.00029 -0.00026 6 4PZ -0.00008 0.00008 0.00011 0.00027 0.00012 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY -0.00273 -0.00080 0.00032 -0.00074 -0.00213 9 5PZ -0.00077 0.00014 0.00066 -0.00013 -0.00013 10 6D 0 0.00011 0.00003 0.00009 0.00001 0.00032 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00053 0.00029 -0.00005 -0.00009 -0.00010 13 6D+2 0.00020 0.00010 -0.00012 -0.00032 -0.00059 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00006 0.00006 -0.49855 0.49852 0.49867 16 2S 0.00014 -0.00003 -0.00892 0.00878 0.00908 17 3S 0.00390 0.00140 0.00187 -0.00181 -0.00115 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00004 -0.00007 -0.00023 0.00029 0.00026 20 4PZ -0.00008 0.00008 -0.00011 0.00027 0.00012 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00273 0.00080 0.00032 0.00074 0.00213 23 5PZ -0.00077 0.00014 -0.00066 -0.00013 -0.00013 24 6D 0 0.00011 0.00003 -0.00009 0.00001 0.00032 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 -0.00053 -0.00029 -0.00005 0.00009 0.00010 27 6D+2 0.00020 0.00010 0.00012 -0.00032 -0.00059 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S -0.00006 0.00006 0.49855 0.49852 -0.49867 30 2S -0.00014 -0.00003 0.00892 0.00878 -0.00908 31 3S -0.00390 0.00140 -0.00187 -0.00181 0.00115 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY 0.00004 0.00007 -0.00023 -0.00029 0.00026 34 4PZ -0.00008 -0.00008 -0.00011 -0.00027 0.00012 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY 0.00273 -0.00080 0.00032 -0.00074 0.00213 37 5PZ -0.00077 -0.00014 -0.00066 0.00013 -0.00013 38 6D 0 -0.00011 0.00003 0.00009 0.00001 -0.00032 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00053 -0.00029 0.00005 0.00009 -0.00010 41 6D+2 -0.00020 0.00010 -0.00012 -0.00032 0.00059 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S -0.00006 0.00006 -0.49855 0.49852 -0.49867 44 2S -0.00014 -0.00003 -0.00892 0.00878 -0.00908 45 3S -0.00390 0.00140 0.00187 -0.00181 0.00115 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY -0.00004 -0.00007 -0.00023 0.00029 -0.00026 48 4PZ -0.00008 -0.00008 0.00011 -0.00027 0.00012 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY -0.00273 0.00080 0.00032 0.00074 -0.00213 51 5PZ -0.00077 -0.00014 0.00066 0.00013 -0.00013 52 6D 0 -0.00011 0.00003 -0.00009 0.00001 -0.00032 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 -0.00053 0.00029 0.00005 -0.00009 0.00010 55 6D+2 -0.00020 0.00010 0.00012 -0.00032 0.00059 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.70525 0.70520 0.00000 -0.00024 -0.00021 58 2S 0.01248 0.01191 0.00000 0.00047 0.00079 59 3S -0.00829 -0.00556 0.00000 -0.00178 -0.00412 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 0.00000 0.00014 0.00000 0.00000 62 4PZ -0.00159 -0.00151 0.00000 -0.00006 -0.00001 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00000 0.00000 -0.00103 0.00000 0.00000 65 5PZ 0.00258 0.00176 0.00000 0.00106 0.00165 66 6D 0 0.00003 0.00003 0.00000 -0.00007 -0.00011 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.00000 0.00007 0.00000 0.00000 69 6D+2 -0.00027 -0.00024 0.00000 0.00033 0.00043 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S -0.70525 0.70520 0.00000 -0.00024 0.00021 72 2S -0.01248 0.01191 0.00000 0.00047 -0.00079 73 3S 0.00829 -0.00556 0.00000 -0.00178 0.00412 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00014 0.00000 0.00000 76 4PZ -0.00159 0.00151 0.00000 0.00006 -0.00001 77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 5PY 0.00000 0.00000 -0.00103 0.00000 0.00000 79 5PZ 0.00258 -0.00176 0.00000 -0.00106 0.00165 80 6D 0 -0.00003 0.00003 0.00000 -0.00007 0.00011 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.00000 -0.00007 0.00000 0.00000 83 6D+2 0.00027 -0.00024 0.00000 0.00033 -0.00043 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S -0.00002 -0.00013 -0.00029 -0.00012 -0.00009 86 2S 0.00067 0.00016 0.00036 0.00094 0.00109 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00019 0.00010 0.00016 0.00019 0.00033 89 3PZ -0.00007 -0.00006 -0.00001 0.00002 0.00016 90 8 H 1S -0.00002 -0.00013 0.00029 -0.00012 -0.00009 91 2S 0.00067 0.00016 -0.00036 0.00094 0.00109 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY -0.00019 -0.00010 0.00016 -0.00019 -0.00033 94 3PZ -0.00007 -0.00006 0.00001 0.00002 0.00016 95 9 H 1S 0.00002 -0.00013 -0.00029 -0.00012 0.00009 96 2S -0.00067 0.00016 0.00036 0.00094 -0.00109 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.00019 0.00010 0.00016 0.00019 -0.00033 99 3PZ -0.00007 0.00006 0.00001 -0.00002 0.00016 100 10 H 1S 0.00002 -0.00013 0.00029 -0.00012 0.00009 101 2S -0.00067 0.00016 -0.00036 0.00094 -0.00109 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00019 -0.00010 0.00016 -0.00019 0.00033 104 3PZ -0.00007 0.00006 -0.00001 -0.00002 0.00016 6 7 8 9 10 (B3G)--O (AG)--O (B1U)--O (B2U)--O (AG)--O Eigenvalues -- -11.28592 -1.30850 -1.22045 -1.05409 -0.90249 1 1 C 1S 0.49873 -0.07564 -0.05595 -0.10849 0.06816 2 2S 0.00935 0.15164 0.10810 0.21829 -0.14133 3 3S -0.00558 0.05786 0.04344 0.12743 -0.10454 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY -0.00018 -0.07741 -0.08073 -0.00172 -0.11295 6 4PZ 0.00011 -0.00447 0.07120 -0.05452 0.15772 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY -0.00020 -0.00555 -0.00127 -0.01277 -0.02812 9 5PZ 0.00311 -0.00699 0.00552 -0.03296 0.03940 10 6D 0 0.00032 0.00233 -0.01022 0.01466 -0.01563 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 -0.00002 -0.00894 -0.01814 -0.00482 -0.00801 13 6D+2 -0.00041 -0.00970 -0.01349 -0.00174 -0.00603 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S -0.49873 -0.07564 -0.05595 0.10849 0.06816 16 2S -0.00935 0.15164 0.10810 -0.21829 -0.14133 17 3S 0.00558 0.05786 0.04344 -0.12743 -0.10454 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY -0.00018 0.07741 0.08073 -0.00172 0.11295 20 4PZ -0.00011 -0.00447 0.07120 0.05452 0.15772 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY -0.00020 0.00555 0.00127 -0.01277 0.02812 23 5PZ -0.00311 -0.00699 0.00552 0.03296 0.03940 24 6D 0 -0.00032 0.00233 -0.01022 -0.01466 -0.01563 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 -0.00002 0.00894 0.01814 -0.00482 0.00801 27 6D+2 0.00041 -0.00970 -0.01349 0.00174 -0.00603 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S -0.49873 -0.07564 0.05595 -0.10849 0.06816 30 2S -0.00935 0.15164 -0.10810 0.21829 -0.14133 31 3S 0.00558 0.05786 -0.04344 0.12743 -0.10454 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY 0.00018 -0.07741 0.08073 -0.00172 -0.11295 34 4PZ 0.00011 0.00447 0.07120 0.05452 -0.15772 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY 0.00020 -0.00555 0.00127 -0.01277 -0.02812 37 5PZ 0.00311 0.00699 0.00552 0.03296 -0.03940 38 6D 0 -0.00032 0.00233 0.01022 0.01466 -0.01563 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 -0.00002 0.00894 -0.01814 0.00482 0.00801 41 6D+2 0.00041 -0.00970 0.01349 -0.00174 -0.00603 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S 0.49873 -0.07564 0.05595 0.10849 0.06816 44 2S 0.00935 0.15164 -0.10810 -0.21829 -0.14133 45 3S -0.00558 0.05786 -0.04344 -0.12743 -0.10454 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY 0.00018 0.07741 -0.08073 -0.00172 0.11295 48 4PZ -0.00011 0.00447 0.07120 -0.05452 -0.15772 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY 0.00020 0.00555 -0.00127 -0.01277 0.02812 51 5PZ -0.00311 0.00699 0.00552 -0.03296 -0.03940 52 6D 0 0.00032 0.00233 0.01022 -0.01466 -0.01563 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 -0.00002 -0.00894 0.01814 0.00482 -0.00801 55 6D+2 -0.00041 -0.00970 0.01349 0.00174 -0.00603 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.00000 -0.11068 -0.13343 0.00000 -0.08211 58 2S 0.00000 0.22605 0.27123 0.00000 0.18131 59 3S 0.00000 0.19970 0.26074 0.00000 0.18369 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00017 0.00000 0.00000 0.13346 0.00000 62 4PZ 0.00000 -0.08421 -0.07373 0.00000 0.01440 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY -0.00192 0.00000 0.00000 0.05921 0.00000 65 5PZ 0.00000 -0.03193 -0.03177 0.00000 0.01349 66 6D 0 0.00000 0.00392 0.00124 0.00000 -0.00407 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00018 0.00000 0.00000 -0.01817 0.00000 69 6D+2 0.00000 -0.00938 -0.01061 0.00000 -0.00363 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 -0.11068 0.13343 0.00000 -0.08211 72 2S 0.00000 0.22605 -0.27123 0.00000 0.18131 73 3S 0.00000 0.19970 -0.26074 0.00000 0.18369 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY -0.00017 0.00000 0.00000 0.13346 0.00000 76 4PZ 0.00000 0.08421 -0.07373 0.00000 -0.01440 77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 5PY 0.00192 0.00000 0.00000 0.05921 0.00000 79 5PZ 0.00000 0.03193 -0.03177 0.00000 -0.01349 80 6D 0 0.00000 0.00392 -0.00124 0.00000 -0.00407 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00018 0.00000 0.00000 0.01817 0.00000 83 6D+2 0.00000 -0.00938 0.01061 0.00000 -0.00363 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S -0.00028 0.03079 0.03045 0.09075 -0.08662 86 2S 0.00004 -0.00058 -0.00069 0.01484 -0.00811 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00032 -0.00607 -0.00735 -0.01042 0.00734 89 3PZ 0.00004 -0.00192 0.00038 -0.00809 0.00891 90 8 H 1S 0.00028 0.03079 0.03045 -0.09075 -0.08662 91 2S -0.00004 -0.00058 -0.00069 -0.01484 -0.00811 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00032 0.00607 0.00735 -0.01042 -0.00734 94 3PZ -0.00004 -0.00192 0.00038 0.00809 0.00891 95 9 H 1S 0.00028 0.03079 -0.03045 0.09075 -0.08662 96 2S -0.00004 -0.00058 0.00069 0.01484 -0.00811 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.00032 -0.00607 0.00735 -0.01042 0.00734 99 3PZ 0.00004 0.00192 0.00038 0.00809 -0.00891 100 10 H 1S -0.00028 0.03079 -0.03045 -0.09075 -0.08662 101 2S 0.00004 -0.00058 0.00069 -0.01484 -0.00811 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY -0.00032 0.00607 -0.00735 -0.01042 -0.00734 104 3PZ -0.00004 0.00192 0.00038 -0.00809 -0.00891 11 12 13 14 15 (B3G)--O (AG)--O (B2U)--O (B1U)--O (B2U)--O Eigenvalues -- -0.88781 -0.72631 -0.70201 -0.67648 -0.60892 1 1 C 1S -0.08278 -0.00571 0.00578 -0.04970 0.01550 2 2S 0.17082 0.00517 -0.00977 0.10692 -0.04247 3 3S 0.16589 0.02591 -0.02279 0.09975 -0.04366 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY -0.02488 0.15236 -0.14027 0.17213 0.19766 6 4PZ 0.11936 0.15567 0.23569 0.07056 0.17600 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY -0.02433 0.04972 -0.04066 0.06117 0.08772 9 5PZ -0.01631 0.04755 0.06078 0.02473 0.05640 10 6D 0 -0.00159 -0.00014 -0.00708 -0.00070 -0.01248 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 -0.01158 -0.00652 -0.01045 0.02080 0.00362 13 6D+2 -0.00749 0.00460 -0.00615 0.00369 -0.00597 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.08278 -0.00571 -0.00578 -0.04970 -0.01550 16 2S -0.17082 0.00517 0.00977 0.10692 0.04247 17 3S -0.16589 0.02591 0.02279 0.09975 0.04366 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY -0.02488 -0.15236 -0.14027 -0.17213 0.19766 20 4PZ -0.11936 0.15567 -0.23569 0.07056 -0.17600 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY -0.02433 -0.04972 -0.04066 -0.06117 0.08772 23 5PZ 0.01631 0.04755 -0.06078 0.02473 -0.05640 24 6D 0 0.00159 -0.00014 0.00708 -0.00070 0.01248 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 -0.01158 0.00652 -0.01045 -0.02080 0.00362 27 6D+2 0.00749 0.00460 0.00615 0.00369 0.00597 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.08278 -0.00571 0.00578 0.04970 0.01550 30 2S -0.17082 0.00517 -0.00977 -0.10692 -0.04247 31 3S -0.16589 0.02591 -0.02279 -0.09975 -0.04366 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY 0.02488 0.15236 -0.14027 -0.17213 0.19766 34 4PZ 0.11936 -0.15567 -0.23569 0.07056 -0.17600 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY 0.02433 0.04972 -0.04066 -0.06117 0.08772 37 5PZ -0.01631 -0.04755 -0.06078 0.02473 -0.05640 38 6D 0 0.00159 -0.00014 -0.00708 0.00070 -0.01248 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 -0.01158 0.00652 0.01045 0.02080 -0.00362 41 6D+2 0.00749 0.00460 -0.00615 -0.00369 -0.00597 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S -0.08278 -0.00571 -0.00578 0.04970 -0.01550 44 2S 0.17082 0.00517 0.00977 -0.10692 0.04247 45 3S 0.16589 0.02591 0.02279 -0.09975 0.04366 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY 0.02488 -0.15236 -0.14027 0.17213 0.19766 48 4PZ -0.11936 -0.15567 0.23569 0.07056 0.17600 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY 0.02433 -0.04972 -0.04066 0.06117 0.08772 51 5PZ 0.01631 -0.04755 0.06078 0.02473 0.05640 52 6D 0 -0.00159 -0.00014 0.00708 0.00070 0.01248 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 -0.01158 -0.00652 0.01045 -0.02080 -0.00362 55 6D+2 -0.00749 0.00460 0.00615 -0.00369 0.00597 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.00000 -0.03237 0.00000 0.03845 0.00000 58 2S 0.00000 0.07264 0.00000 -0.08422 0.00000 59 3S 0.00000 0.10999 0.00000 -0.09489 0.00000 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.23548 0.00000 0.28367 0.00000 -0.07876 62 4PZ 0.00000 0.16913 0.00000 0.06161 0.00000 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY 0.10235 0.00000 0.13064 0.00000 -0.02210 65 5PZ 0.00000 0.09424 0.00000 0.02277 0.00000 66 6D 0 0.00000 -0.01706 0.00000 -0.01046 0.00000 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 -0.02009 0.00000 -0.01808 0.00000 0.01578 69 6D+2 0.00000 -0.00487 0.00000 -0.00695 0.00000 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 -0.03237 0.00000 -0.03845 0.00000 72 2S 0.00000 0.07264 0.00000 0.08422 0.00000 73 3S 0.00000 0.10999 0.00000 0.09489 0.00000 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY -0.23548 0.00000 0.28367 0.00000 -0.07876 76 4PZ 0.00000 -0.16913 0.00000 0.06161 0.00000 77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 5PY -0.10235 0.00000 0.13064 0.00000 -0.02210 79 5PZ 0.00000 -0.09424 0.00000 0.02277 0.00000 80 6D 0 0.00000 -0.01706 0.00000 0.01046 0.00000 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 -0.02009 0.00000 0.01808 0.00000 -0.01578 83 6D+2 0.00000 -0.00487 0.00000 0.00695 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.11908 0.15735 -0.00926 0.21706 0.19386 86 2S 0.03008 0.03691 0.00132 0.05960 0.06256 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY -0.01286 -0.01247 -0.00063 -0.01399 -0.01218 89 3PZ -0.00538 -0.00732 0.00435 -0.01165 -0.00479 90 8 H 1S -0.11908 0.15735 0.00926 0.21706 -0.19386 91 2S -0.03008 0.03691 -0.00132 0.05960 -0.06256 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY -0.01286 0.01247 -0.00063 0.01399 -0.01218 94 3PZ 0.00538 -0.00732 -0.00435 -0.01165 0.00479 95 9 H 1S -0.11908 0.15735 -0.00926 -0.21706 0.19386 96 2S -0.03008 0.03691 0.00132 -0.05960 0.06256 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.01286 -0.01247 -0.00063 0.01399 -0.01218 99 3PZ -0.00538 0.00732 -0.00435 -0.01165 0.00479 100 10 H 1S 0.11908 0.15735 0.00926 -0.21706 -0.19386 101 2S 0.03008 0.03691 -0.00132 -0.05960 -0.06256 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.01286 0.01247 -0.00063 -0.01399 -0.01218 104 3PZ 0.00538 0.00732 0.00435 -0.01165 -0.00479 16 17 18 19 20 (B3U)--O (B3G)--O (B1U)--O (B2G)--O (AG)--O Eigenvalues -- -0.57240 -0.54851 -0.49872 -0.43268 -0.40920 1 1 C 1S 0.00000 0.00858 0.03724 0.00000 0.00048 2 2S 0.00000 -0.01062 -0.08547 0.00000 -0.00768 3 3S 0.00000 -0.02734 -0.08003 0.00000 0.04802 4 4PX 0.20756 0.00000 0.00000 0.15407 0.00000 5 4PY 0.00000 -0.22900 0.07202 0.00000 0.03173 6 4PZ 0.00000 0.00630 -0.01128 0.00000 -0.20879 7 5PX 0.11757 0.00000 0.00000 0.12548 0.00000 8 5PY 0.00000 -0.09272 -0.04178 0.00000 -0.02062 9 5PZ 0.00000 0.00552 0.04016 0.00000 -0.06734 10 6D 0 0.00000 0.00736 0.02120 0.00000 0.02410 11 6D+1 -0.00582 0.00000 0.00000 0.01937 0.00000 12 6D-1 0.00000 -0.03481 -0.00838 0.00000 -0.01076 13 6D+2 0.00000 0.00090 0.01383 0.00000 0.01584 14 6D-2 -0.01886 0.00000 0.00000 -0.02425 0.00000 15 2 C 1S 0.00000 -0.00858 0.03724 0.00000 0.00048 16 2S 0.00000 0.01062 -0.08547 0.00000 -0.00768 17 3S 0.00000 0.02734 -0.08003 0.00000 0.04802 18 4PX 0.20756 0.00000 0.00000 0.15407 0.00000 19 4PY 0.00000 -0.22900 -0.07202 0.00000 -0.03173 20 4PZ 0.00000 -0.00630 -0.01128 0.00000 -0.20879 21 5PX 0.11757 0.00000 0.00000 0.12548 0.00000 22 5PY 0.00000 -0.09272 0.04178 0.00000 0.02062 23 5PZ 0.00000 -0.00552 0.04016 0.00000 -0.06734 24 6D 0 0.00000 -0.00736 0.02120 0.00000 0.02410 25 6D+1 -0.00582 0.00000 0.00000 0.01937 0.00000 26 6D-1 0.00000 -0.03481 0.00838 0.00000 0.01076 27 6D+2 0.00000 -0.00090 0.01383 0.00000 0.01584 28 6D-2 0.01886 0.00000 0.00000 0.02425 0.00000 29 3 C 1S 0.00000 -0.00858 -0.03724 0.00000 0.00048 30 2S 0.00000 0.01062 0.08547 0.00000 -0.00768 31 3S 0.00000 0.02734 0.08003 0.00000 0.04802 32 4PX 0.20756 0.00000 0.00000 -0.15407 0.00000 33 4PY 0.00000 0.22900 -0.07202 0.00000 0.03173 34 4PZ 0.00000 0.00630 -0.01128 0.00000 0.20879 35 5PX 0.11757 0.00000 0.00000 -0.12548 0.00000 36 5PY 0.00000 0.09272 0.04178 0.00000 -0.02062 37 5PZ 0.00000 0.00552 0.04016 0.00000 0.06734 38 6D 0 0.00000 -0.00736 -0.02120 0.00000 0.02410 39 6D+1 0.00582 0.00000 0.00000 0.01937 0.00000 40 6D-1 0.00000 -0.03481 -0.00838 0.00000 0.01076 41 6D+2 0.00000 -0.00090 -0.01383 0.00000 0.01584 42 6D-2 -0.01886 0.00000 0.00000 0.02425 0.00000 43 4 C 1S 0.00000 0.00858 -0.03724 0.00000 0.00048 44 2S 0.00000 -0.01062 0.08547 0.00000 -0.00768 45 3S 0.00000 -0.02734 0.08003 0.00000 0.04802 46 4PX 0.20756 0.00000 0.00000 -0.15407 0.00000 47 4PY 0.00000 0.22900 0.07202 0.00000 -0.03173 48 4PZ 0.00000 -0.00630 -0.01128 0.00000 0.20879 49 5PX 0.11757 0.00000 0.00000 -0.12548 0.00000 50 5PY 0.00000 0.09272 -0.04178 0.00000 0.02062 51 5PZ 0.00000 -0.00552 0.04016 0.00000 0.06734 52 6D 0 0.00000 0.00736 -0.02120 0.00000 0.02410 53 6D+1 0.00582 0.00000 0.00000 0.01937 0.00000 54 6D-1 0.00000 -0.03481 0.00838 0.00000 -0.01076 55 6D+2 0.00000 0.00090 -0.01383 0.00000 0.01584 56 6D-2 0.01886 0.00000 0.00000 -0.02425 0.00000 57 5 N 1S 0.00000 0.00000 -0.05439 0.00000 -0.04203 58 2S 0.00000 0.00000 0.13315 0.00000 0.09728 59 3S 0.00000 0.00000 0.14403 0.00000 0.15503 60 4PX 0.24198 0.00000 0.00000 0.33597 0.00000 61 4PY 0.00000 0.23810 0.00000 0.00000 0.00000 62 4PZ 0.00000 0.00000 0.39075 0.00000 0.34129 63 5PX 0.15758 0.00000 0.00000 0.25140 0.00000 64 5PY 0.00000 0.11012 0.00000 0.00000 0.00000 65 5PZ 0.00000 0.00000 0.29489 0.00000 0.29505 66 6D 0 0.00000 0.00000 -0.01523 0.00000 -0.00664 67 6D+1 -0.02102 0.00000 0.00000 -0.02238 0.00000 68 6D-1 0.00000 -0.01964 0.00000 0.00000 0.00000 69 6D+2 0.00000 0.00000 0.00637 0.00000 0.01099 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 0.00000 0.05439 0.00000 -0.04203 72 2S 0.00000 0.00000 -0.13315 0.00000 0.09728 73 3S 0.00000 0.00000 -0.14403 0.00000 0.15503 74 4PX 0.24198 0.00000 0.00000 -0.33597 0.00000 75 4PY 0.00000 -0.23810 0.00000 0.00000 0.00000 76 4PZ 0.00000 0.00000 0.39075 0.00000 -0.34129 77 5PX 0.15758 0.00000 0.00000 -0.25140 0.00000 78 5PY 0.00000 -0.11012 0.00000 0.00000 0.00000 79 5PZ 0.00000 0.00000 0.29489 0.00000 -0.29505 80 6D 0 0.00000 0.00000 0.01523 0.00000 -0.00664 81 6D+1 0.02102 0.00000 0.00000 -0.02238 0.00000 82 6D-1 0.00000 -0.01964 0.00000 0.00000 0.00000 83 6D+2 0.00000 0.00000 -0.00637 0.00000 0.01099 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 -0.19743 -0.02033 0.00000 -0.11380 86 2S 0.00000 -0.08275 0.00910 0.00000 -0.05656 87 3PX 0.00680 0.00000 0.00000 0.00515 0.00000 88 3PY 0.00000 0.00777 0.00223 0.00000 0.00673 89 3PZ 0.00000 0.00887 -0.00297 0.00000 -0.00397 90 8 H 1S 0.00000 0.19743 -0.02033 0.00000 -0.11380 91 2S 0.00000 0.08275 0.00910 0.00000 -0.05656 92 3PX 0.00680 0.00000 0.00000 0.00515 0.00000 93 3PY 0.00000 0.00777 -0.00223 0.00000 -0.00673 94 3PZ 0.00000 -0.00887 -0.00297 0.00000 -0.00397 95 9 H 1S 0.00000 0.19743 0.02033 0.00000 -0.11380 96 2S 0.00000 0.08275 -0.00910 0.00000 -0.05656 97 3PX 0.00680 0.00000 0.00000 -0.00515 0.00000 98 3PY 0.00000 -0.00777 -0.00223 0.00000 0.00673 99 3PZ 0.00000 0.00887 -0.00297 0.00000 0.00397 100 10 H 1S 0.00000 -0.19743 0.02033 0.00000 -0.11380 101 2S 0.00000 -0.08275 -0.00910 0.00000 -0.05656 102 3PX 0.00680 0.00000 0.00000 -0.00515 0.00000 103 3PY 0.00000 -0.00777 0.00223 0.00000 -0.00673 104 3PZ 0.00000 -0.00887 -0.00297 0.00000 0.00397 21 22 23 24 25 (B1G)--O (B3U)--V (AU)--V (AG)--V (B2U)--V Eigenvalues -- -0.35778 0.09274 0.12167 0.19575 0.20894 1 1 C 1S 0.00000 0.00000 0.00000 0.04315 0.02636 2 2S 0.00000 0.00000 0.00000 -0.04543 -0.02484 3 3S 0.00000 0.00000 0.00000 -0.76403 -0.80531 4 4PX 0.28744 -0.16875 0.28626 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 -0.09066 -0.12819 6 4PZ 0.00000 0.00000 0.00000 -0.08366 -0.06361 7 5PX 0.22528 -0.23906 0.50604 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 -0.33962 -0.49429 9 5PZ 0.00000 0.00000 0.00000 -0.26603 -0.37134 10 6D 0 0.00000 0.00000 0.00000 -0.00437 0.00017 11 6D+1 -0.01890 0.03157 0.02448 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 -0.00054 -0.00290 13 6D+2 0.00000 0.00000 0.00000 0.00611 0.00891 14 6D-2 -0.00374 -0.02483 -0.00383 0.00000 0.00000 15 2 C 1S 0.00000 0.00000 0.00000 0.04315 -0.02636 16 2S 0.00000 0.00000 0.00000 -0.04543 0.02484 17 3S 0.00000 0.00000 0.00000 -0.76403 0.80531 18 4PX -0.28744 -0.16875 -0.28626 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00000 0.09066 -0.12819 20 4PZ 0.00000 0.00000 0.00000 -0.08366 0.06361 21 5PX -0.22528 -0.23906 -0.50604 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.33962 -0.49429 23 5PZ 0.00000 0.00000 0.00000 -0.26603 0.37134 24 6D 0 0.00000 0.00000 0.00000 -0.00437 -0.00017 25 6D+1 0.01890 0.03157 -0.02448 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00054 -0.00290 27 6D+2 0.00000 0.00000 0.00000 0.00611 -0.00891 28 6D-2 -0.00374 0.02483 -0.00383 0.00000 0.00000 29 3 C 1S 0.00000 0.00000 0.00000 0.04315 0.02636 30 2S 0.00000 0.00000 0.00000 -0.04543 -0.02484 31 3S 0.00000 0.00000 0.00000 -0.76403 -0.80531 32 4PX 0.28744 -0.16875 -0.28626 0.00000 0.00000 33 4PY 0.00000 0.00000 0.00000 -0.09066 -0.12819 34 4PZ 0.00000 0.00000 0.00000 0.08366 0.06361 35 5PX 0.22528 -0.23906 -0.50604 0.00000 0.00000 36 5PY 0.00000 0.00000 0.00000 -0.33962 -0.49429 37 5PZ 0.00000 0.00000 0.00000 0.26603 0.37134 38 6D 0 0.00000 0.00000 0.00000 -0.00437 0.00017 39 6D+1 0.01890 -0.03157 0.02448 0.00000 0.00000 40 6D-1 0.00000 0.00000 0.00000 0.00054 0.00290 41 6D+2 0.00000 0.00000 0.00000 0.00611 0.00891 42 6D-2 -0.00374 -0.02483 0.00383 0.00000 0.00000 43 4 C 1S 0.00000 0.00000 0.00000 0.04315 -0.02636 44 2S 0.00000 0.00000 0.00000 -0.04543 0.02484 45 3S 0.00000 0.00000 0.00000 -0.76403 0.80531 46 4PX -0.28744 -0.16875 0.28626 0.00000 0.00000 47 4PY 0.00000 0.00000 0.00000 0.09066 -0.12819 48 4PZ 0.00000 0.00000 0.00000 0.08366 -0.06361 49 5PX -0.22528 -0.23906 0.50604 0.00000 0.00000 50 5PY 0.00000 0.00000 0.00000 0.33962 -0.49429 51 5PZ 0.00000 0.00000 0.00000 0.26603 -0.37134 52 6D 0 0.00000 0.00000 0.00000 -0.00437 -0.00017 53 6D+1 -0.01890 -0.03157 -0.02448 0.00000 0.00000 54 6D-1 0.00000 0.00000 0.00000 -0.00054 0.00290 55 6D+2 0.00000 0.00000 0.00000 0.00611 -0.00891 56 6D-2 -0.00374 0.02483 0.00383 0.00000 0.00000 57 5 N 1S 0.00000 0.00000 0.00000 0.00093 0.00000 58 2S 0.00000 0.00000 0.00000 -0.00241 0.00000 59 3S 0.00000 0.00000 0.00000 0.00301 0.00000 60 4PX 0.00000 0.33256 0.00000 0.00000 0.00000 61 4PY 0.00000 0.00000 0.00000 0.00000 -0.00678 62 4PZ 0.00000 0.00000 0.00000 0.02525 0.00000 63 5PX 0.00000 0.46739 0.00000 0.00000 0.00000 64 5PY 0.00000 0.00000 0.00000 0.00000 0.10722 65 5PZ 0.00000 0.00000 0.00000 0.13007 0.00000 66 6D 0 0.00000 0.00000 0.00000 0.00767 0.00000 67 6D+1 0.00000 -0.00469 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00517 69 6D+2 0.00000 0.00000 0.00000 0.00949 0.00000 70 6D-2 0.02310 0.00000 0.03020 0.00000 0.00000 71 6 N 1S 0.00000 0.00000 0.00000 0.00093 0.00000 72 2S 0.00000 0.00000 0.00000 -0.00241 0.00000 73 3S 0.00000 0.00000 0.00000 0.00301 0.00000 74 4PX 0.00000 0.33256 0.00000 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 0.00000 -0.00678 76 4PZ 0.00000 0.00000 0.00000 -0.02525 0.00000 77 5PX 0.00000 0.46739 0.00000 0.00000 0.00000 78 5PY 0.00000 0.00000 0.00000 0.00000 0.10722 79 5PZ 0.00000 0.00000 0.00000 -0.13007 0.00000 80 6D 0 0.00000 0.00000 0.00000 0.00767 0.00000 81 6D+1 0.00000 0.00469 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00517 83 6D+2 0.00000 0.00000 0.00000 0.00949 0.00000 84 6D-2 0.02310 0.00000 -0.03020 0.00000 0.00000 85 7 H 1S 0.00000 0.00000 0.00000 0.01067 0.00762 86 2S 0.00000 0.00000 0.00000 1.03144 1.17239 87 3PX 0.01013 -0.00953 0.01501 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 -0.00991 -0.01573 89 3PZ 0.00000 0.00000 0.00000 -0.00818 -0.00780 90 8 H 1S 0.00000 0.00000 0.00000 0.01067 -0.00762 91 2S 0.00000 0.00000 0.00000 1.03144 -1.17239 92 3PX -0.01013 -0.00953 -0.01501 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00991 -0.01573 94 3PZ 0.00000 0.00000 0.00000 -0.00818 0.00780 95 9 H 1S 0.00000 0.00000 0.00000 0.01067 0.00762 96 2S 0.00000 0.00000 0.00000 1.03144 1.17239 97 3PX 0.01013 -0.00953 -0.01501 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 -0.00991 -0.01573 99 3PZ 0.00000 0.00000 0.00000 0.00818 0.00780 100 10 H 1S 0.00000 0.00000 0.00000 0.01067 -0.00762 101 2S 0.00000 0.00000 0.00000 1.03144 -1.17239 102 3PX -0.01013 -0.00953 0.01501 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00991 -0.01573 104 3PZ 0.00000 0.00000 0.00000 0.00818 -0.00780 26 27 28 29 30 (B1U)--V (B3G)--V (B2G)--V (AG)--V (B2U)--V Eigenvalues -- 0.24242 0.24715 0.33067 0.33207 0.43413 1 1 C 1S 0.04277 0.04273 0.00000 0.02593 -0.02546 2 2S -0.06295 -0.08090 0.00000 0.00499 0.01533 3 3S -0.42365 -0.52631 0.00000 -0.83836 1.33963 4 4PX 0.00000 0.00000 0.23327 0.00000 0.00000 5 4PY -0.08697 -0.08547 0.00000 0.06766 -0.05532 6 4PZ -0.05399 -0.02219 0.00000 -0.04294 -0.03472 7 5PX 0.00000 0.00000 0.65394 0.00000 0.00000 8 5PY -0.83325 -1.05655 0.00000 0.55823 -0.75794 9 5PZ -0.44424 -0.25067 0.00000 -0.48204 0.84235 10 6D 0 0.00416 0.01662 0.00000 0.00162 0.00650 11 6D+1 0.00000 0.00000 0.00708 0.00000 0.00000 12 6D-1 -0.01537 -0.01630 0.00000 -0.01211 0.02217 13 6D+2 -0.00645 -0.00005 0.00000 -0.00509 -0.01362 14 6D-2 0.00000 0.00000 0.02002 0.00000 0.00000 15 2 C 1S 0.04277 -0.04273 0.00000 0.02593 0.02546 16 2S -0.06295 0.08090 0.00000 0.00499 -0.01533 17 3S -0.42365 0.52631 0.00000 -0.83836 -1.33963 18 4PX 0.00000 0.00000 0.23327 0.00000 0.00000 19 4PY 0.08697 -0.08547 0.00000 -0.06766 -0.05532 20 4PZ -0.05399 0.02219 0.00000 -0.04294 0.03472 21 5PX 0.00000 0.00000 0.65394 0.00000 0.00000 22 5PY 0.83325 -1.05655 0.00000 -0.55823 -0.75794 23 5PZ -0.44424 0.25067 0.00000 -0.48204 -0.84235 24 6D 0 0.00416 -0.01662 0.00000 0.00162 -0.00650 25 6D+1 0.00000 0.00000 0.00708 0.00000 0.00000 26 6D-1 0.01537 -0.01630 0.00000 0.01211 0.02217 27 6D+2 -0.00645 0.00005 0.00000 -0.00509 0.01362 28 6D-2 0.00000 0.00000 -0.02002 0.00000 0.00000 29 3 C 1S -0.04277 -0.04273 0.00000 0.02593 -0.02546 30 2S 0.06295 0.08090 0.00000 0.00499 0.01533 31 3S 0.42365 0.52631 0.00000 -0.83836 1.33963 32 4PX 0.00000 0.00000 -0.23327 0.00000 0.00000 33 4PY 0.08697 0.08547 0.00000 0.06766 -0.05532 34 4PZ -0.05399 -0.02219 0.00000 0.04294 0.03472 35 5PX 0.00000 0.00000 -0.65394 0.00000 0.00000 36 5PY 0.83325 1.05655 0.00000 0.55823 -0.75794 37 5PZ -0.44424 -0.25067 0.00000 0.48204 -0.84235 38 6D 0 -0.00416 -0.01662 0.00000 0.00162 0.00650 39 6D+1 0.00000 0.00000 0.00708 0.00000 0.00000 40 6D-1 -0.01537 -0.01630 0.00000 0.01211 -0.02217 41 6D+2 0.00645 0.00005 0.00000 -0.00509 -0.01362 42 6D-2 0.00000 0.00000 -0.02002 0.00000 0.00000 43 4 C 1S -0.04277 0.04273 0.00000 0.02593 0.02546 44 2S 0.06295 -0.08090 0.00000 0.00499 -0.01533 45 3S 0.42365 -0.52631 0.00000 -0.83836 -1.33963 46 4PX 0.00000 0.00000 -0.23327 0.00000 0.00000 47 4PY -0.08697 0.08547 0.00000 -0.06766 -0.05532 48 4PZ -0.05399 0.02219 0.00000 0.04294 -0.03472 49 5PX 0.00000 0.00000 -0.65394 0.00000 0.00000 50 5PY -0.83325 1.05655 0.00000 -0.55823 -0.75794 51 5PZ -0.44424 0.25067 0.00000 0.48204 0.84235 52 6D 0 -0.00416 0.01662 0.00000 0.00162 -0.00650 53 6D+1 0.00000 0.00000 0.00708 0.00000 0.00000 54 6D-1 0.01537 -0.01630 0.00000 -0.01211 -0.02217 55 6D+2 0.00645 -0.00005 0.00000 -0.00509 0.01362 56 6D-2 0.00000 0.00000 0.02002 0.00000 0.00000 57 5 N 1S 0.00098 0.00000 0.00000 -0.09575 0.00000 58 2S 0.05466 0.00000 0.00000 0.08712 0.00000 59 3S -0.48121 0.00000 0.00000 1.74010 0.00000 60 4PX 0.00000 0.00000 -0.27565 0.00000 0.00000 61 4PY 0.00000 0.04690 0.00000 0.00000 -0.23481 62 4PZ -0.06000 0.00000 0.00000 -0.10231 0.00000 63 5PX 0.00000 0.00000 -0.55014 0.00000 0.00000 64 5PY 0.00000 -0.10109 0.00000 0.00000 -1.18704 65 5PZ 0.17569 0.00000 0.00000 -0.49445 0.00000 66 6D 0 0.00633 0.00000 0.00000 0.00538 0.00000 67 6D+1 0.00000 0.00000 0.00154 0.00000 0.00000 68 6D-1 0.00000 0.01203 0.00000 0.00000 0.02847 69 6D+2 0.01077 0.00000 0.00000 -0.01726 0.00000 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S -0.00098 0.00000 0.00000 -0.09575 0.00000 72 2S -0.05466 0.00000 0.00000 0.08712 0.00000 73 3S 0.48121 0.00000 0.00000 1.74010 0.00000 74 4PX 0.00000 0.00000 0.27565 0.00000 0.00000 75 4PY 0.00000 -0.04690 0.00000 0.00000 -0.23481 76 4PZ -0.06000 0.00000 0.00000 0.10231 0.00000 77 5PX 0.00000 0.00000 0.55014 0.00000 0.00000 78 5PY 0.00000 0.10109 0.00000 0.00000 -1.18704 79 5PZ 0.17569 0.00000 0.00000 0.49445 0.00000 80 6D 0 -0.00633 0.00000 0.00000 0.00538 0.00000 81 6D+1 0.00000 0.00000 0.00154 0.00000 0.00000 82 6D-1 0.00000 0.01203 0.00000 0.00000 -0.02847 83 6D+2 -0.01077 0.00000 0.00000 -0.01726 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.02410 0.01150 0.00000 -0.01225 0.09082 86 2S 1.38063 1.43171 0.00000 0.02120 -0.03864 87 3PX 0.00000 0.00000 0.02224 0.00000 0.00000 88 3PY -0.01034 -0.01184 0.00000 0.00279 0.00853 89 3PZ -0.00500 -0.00905 0.00000 -0.01685 0.02125 90 8 H 1S 0.02410 -0.01150 0.00000 -0.01225 -0.09082 91 2S 1.38063 -1.43171 0.00000 0.02120 0.03864 92 3PX 0.00000 0.00000 0.02224 0.00000 0.00000 93 3PY 0.01034 -0.01184 0.00000 -0.00279 0.00853 94 3PZ -0.00500 0.00905 0.00000 -0.01685 -0.02125 95 9 H 1S -0.02410 -0.01150 0.00000 -0.01225 0.09082 96 2S -1.38063 -1.43171 0.00000 0.02120 -0.03864 97 3PX 0.00000 0.00000 -0.02224 0.00000 0.00000 98 3PY 0.01034 0.01184 0.00000 0.00279 0.00853 99 3PZ -0.00500 -0.00905 0.00000 0.01685 -0.02125 100 10 H 1S -0.02410 0.01150 0.00000 -0.01225 -0.09082 101 2S -1.38063 1.43171 0.00000 0.02120 0.03864 102 3PX 0.00000 0.00000 -0.02224 0.00000 0.00000 103 3PY -0.01034 0.01184 0.00000 -0.00279 0.00853 104 3PZ -0.00500 0.00905 0.00000 0.01685 0.02125 31 32 33 34 35 (B1U)--V (B3G)--V (B1U)--V (B3G)--V (AG)--V Eigenvalues -- 0.45910 0.46370 0.57855 0.60784 0.63275 1 1 C 1S 0.02334 0.06936 -0.08007 0.07100 0.02149 2 2S -0.02475 -0.07413 -0.05342 -0.07933 0.20768 3 3S 0.13035 -2.21839 3.33607 -1.17234 -0.30963 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.05530 0.10240 0.11039 0.03206 -0.03881 6 4PZ -0.07922 0.10469 -0.24547 0.10208 -0.21442 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 1.22501 0.07848 -1.30689 2.05638 0.08736 9 5PZ -1.23916 2.50506 -1.94157 -1.31105 0.14702 10 6D 0 0.02111 -0.00062 -0.03766 0.05512 0.03996 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.02400 -0.01539 -0.02136 0.03327 0.12156 13 6D+2 -0.00026 -0.00175 -0.02187 -0.01366 -0.11828 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.02334 -0.06936 -0.08007 -0.07100 0.02149 16 2S -0.02475 0.07413 -0.05342 0.07933 0.20768 17 3S 0.13035 2.21839 3.33607 1.17234 -0.30963 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY -0.05530 0.10240 -0.11039 0.03206 0.03881 20 4PZ -0.07922 -0.10469 -0.24547 -0.10208 -0.21442 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY -1.22501 0.07848 1.30689 2.05638 -0.08736 23 5PZ -1.23916 -2.50506 -1.94157 1.31105 0.14702 24 6D 0 0.02111 0.00062 -0.03766 -0.05512 0.03996 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 -0.02400 -0.01539 0.02136 0.03327 -0.12156 27 6D+2 -0.00026 0.00175 -0.02187 0.01366 -0.11828 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S -0.02334 -0.06936 0.08007 -0.07100 0.02149 30 2S 0.02475 0.07413 0.05342 0.07933 0.20768 31 3S -0.13035 2.21839 -3.33607 1.17234 -0.30963 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY -0.05530 -0.10240 -0.11039 -0.03206 -0.03881 34 4PZ -0.07922 0.10469 -0.24547 0.10208 0.21442 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY -1.22501 -0.07848 1.30689 -2.05638 0.08736 37 5PZ -1.23916 2.50506 -1.94157 -1.31105 -0.14702 38 6D 0 -0.02111 0.00062 0.03766 -0.05512 0.03996 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.02400 -0.01539 -0.02136 0.03327 -0.12156 41 6D+2 0.00026 0.00175 0.02187 0.01366 -0.11828 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S -0.02334 0.06936 0.08007 0.07100 0.02149 44 2S 0.02475 -0.07413 0.05342 -0.07933 0.20768 45 3S -0.13035 -2.21839 -3.33607 -1.17234 -0.30963 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY 0.05530 -0.10240 0.11039 -0.03206 0.03881 48 4PZ -0.07922 -0.10469 -0.24547 -0.10208 0.21442 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY 1.22501 -0.07848 -1.30689 -2.05638 -0.08736 51 5PZ -1.23916 -2.50506 -1.94157 1.31105 -0.14702 52 6D 0 -0.02111 -0.00062 0.03766 0.05512 0.03996 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 -0.02400 -0.01539 0.02136 0.03327 0.12156 55 6D+2 0.00026 -0.00175 0.02187 -0.01366 -0.11828 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S -0.09979 0.00000 0.03099 0.00000 -0.02588 58 2S 0.06621 0.00000 0.02954 0.00000 0.03622 59 3S 2.51943 0.00000 -1.50799 0.00000 0.40612 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 0.02708 0.00000 0.26164 0.00000 62 4PZ 0.03724 0.00000 0.08211 0.00000 0.08576 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00000 -0.44807 0.00000 1.77688 0.00000 65 5PZ -0.40067 0.00000 1.00078 0.00000 -0.21409 66 6D 0 0.01183 0.00000 -0.00318 0.00000 0.03767 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.05020 0.00000 -0.02561 0.00000 69 6D+2 -0.01636 0.00000 0.06195 0.00000 -0.01627 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.09979 0.00000 -0.03099 0.00000 -0.02588 72 2S -0.06621 0.00000 -0.02954 0.00000 0.03622 73 3S -2.51943 0.00000 1.50799 0.00000 0.40612 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 -0.02708 0.00000 -0.26164 0.00000 76 4PZ 0.03724 0.00000 0.08211 0.00000 -0.08576 77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 5PY 0.00000 0.44807 0.00000 -1.77688 0.00000 79 5PZ -0.40067 0.00000 1.00078 0.00000 0.21409 80 6D 0 -0.01183 0.00000 0.00318 0.00000 0.03767 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.05020 0.00000 -0.02561 0.00000 83 6D+2 0.01636 0.00000 -0.06195 0.00000 -0.01627 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.12038 -0.00474 -0.06942 0.18721 0.38432 86 2S -0.04711 -0.79765 0.73981 -0.33774 -0.26372 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.01218 0.00140 0.01152 0.01427 0.07389 89 3PZ 0.00416 -0.00420 -0.03223 0.03526 0.05583 90 8 H 1S 0.12038 0.00474 -0.06942 -0.18721 0.38432 91 2S -0.04711 0.79765 0.73981 0.33774 -0.26372 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY -0.01218 0.00140 -0.01152 0.01427 -0.07389 94 3PZ 0.00416 0.00420 -0.03223 -0.03526 0.05583 95 9 H 1S -0.12038 0.00474 0.06942 -0.18721 0.38432 96 2S 0.04711 0.79765 -0.73981 0.33774 -0.26372 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.01218 -0.00140 -0.01152 -0.01427 0.07389 99 3PZ 0.00416 -0.00420 -0.03223 0.03526 -0.05583 100 10 H 1S -0.12038 -0.00474 0.06942 0.18721 0.38432 101 2S 0.04711 -0.79765 -0.73981 -0.33774 -0.26372 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.01218 -0.00140 0.01152 -0.01427 -0.07389 104 3PZ 0.00416 0.00420 -0.03223 -0.03526 -0.05583 36 37 38 39 40 (B2U)--V (B3U)--V (B2U)--V (B1G)--V (AG)--V Eigenvalues -- 0.64085 0.65510 0.70075 0.70309 0.70971 1 1 C 1S -0.00032 0.00000 -0.04287 0.00000 -0.01369 2 2S -0.16523 0.00000 -0.26400 0.00000 0.46791 3 3S 0.45057 0.00000 0.68336 0.00000 -0.33757 4 4PX 0.00000 0.48755 0.00000 -0.47578 0.00000 5 4PY 0.27750 0.00000 -0.01331 0.00000 -0.11090 6 4PZ -0.17823 0.00000 0.32429 0.00000 -0.14332 7 5PX 0.00000 -0.44071 0.00000 0.50547 0.00000 8 5PY -0.36550 0.00000 -0.34958 0.00000 0.10848 9 5PZ 0.46037 0.00000 -0.17992 0.00000 0.40377 10 6D 0 0.03409 0.00000 -0.06457 0.00000 0.09070 11 6D+1 0.00000 -0.05850 0.00000 0.07449 0.00000 12 6D-1 -0.12992 0.00000 -0.03055 0.00000 -0.06842 13 6D+2 0.01978 0.00000 0.10937 0.00000 0.05016 14 6D-2 0.00000 -0.00667 0.00000 0.05598 0.00000 15 2 C 1S 0.00032 0.00000 0.04287 0.00000 -0.01369 16 2S 0.16523 0.00000 0.26400 0.00000 0.46791 17 3S -0.45057 0.00000 -0.68336 0.00000 -0.33757 18 4PX 0.00000 0.48755 0.00000 0.47578 0.00000 19 4PY 0.27750 0.00000 -0.01331 0.00000 0.11090 20 4PZ 0.17823 0.00000 -0.32429 0.00000 -0.14332 21 5PX 0.00000 -0.44071 0.00000 -0.50547 0.00000 22 5PY -0.36550 0.00000 -0.34958 0.00000 -0.10848 23 5PZ -0.46037 0.00000 0.17992 0.00000 0.40377 24 6D 0 -0.03409 0.00000 0.06457 0.00000 0.09070 25 6D+1 0.00000 -0.05850 0.00000 -0.07449 0.00000 26 6D-1 -0.12992 0.00000 -0.03055 0.00000 0.06842 27 6D+2 -0.01978 0.00000 -0.10937 0.00000 0.05016 28 6D-2 0.00000 0.00667 0.00000 0.05598 0.00000 29 3 C 1S -0.00032 0.00000 -0.04287 0.00000 -0.01369 30 2S -0.16523 0.00000 -0.26400 0.00000 0.46791 31 3S 0.45057 0.00000 0.68336 0.00000 -0.33757 32 4PX 0.00000 0.48755 0.00000 -0.47578 0.00000 33 4PY 0.27750 0.00000 -0.01331 0.00000 -0.11090 34 4PZ 0.17823 0.00000 -0.32429 0.00000 0.14332 35 5PX 0.00000 -0.44071 0.00000 0.50547 0.00000 36 5PY -0.36550 0.00000 -0.34958 0.00000 0.10848 37 5PZ -0.46037 0.00000 0.17992 0.00000 -0.40377 38 6D 0 0.03409 0.00000 -0.06457 0.00000 0.09070 39 6D+1 0.00000 0.05850 0.00000 -0.07449 0.00000 40 6D-1 0.12992 0.00000 0.03055 0.00000 0.06842 41 6D+2 0.01978 0.00000 0.10937 0.00000 0.05016 42 6D-2 0.00000 -0.00667 0.00000 0.05598 0.00000 43 4 C 1S 0.00032 0.00000 0.04287 0.00000 -0.01369 44 2S 0.16523 0.00000 0.26400 0.00000 0.46791 45 3S -0.45057 0.00000 -0.68336 0.00000 -0.33757 46 4PX 0.00000 0.48755 0.00000 0.47578 0.00000 47 4PY 0.27750 0.00000 -0.01331 0.00000 0.11090 48 4PZ -0.17823 0.00000 0.32429 0.00000 0.14332 49 5PX 0.00000 -0.44071 0.00000 -0.50547 0.00000 50 5PY -0.36550 0.00000 -0.34958 0.00000 -0.10848 51 5PZ 0.46037 0.00000 -0.17992 0.00000 -0.40377 52 6D 0 -0.03409 0.00000 0.06457 0.00000 0.09070 53 6D+1 0.00000 0.05850 0.00000 0.07449 0.00000 54 6D-1 0.12992 0.00000 0.03055 0.00000 -0.06842 55 6D+2 -0.01978 0.00000 -0.10937 0.00000 0.05016 56 6D-2 0.00000 0.00667 0.00000 0.05598 0.00000 57 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00862 58 2S 0.00000 0.00000 0.00000 0.00000 0.03414 59 3S 0.00000 0.00000 0.00000 0.00000 -0.07316 60 4PX 0.00000 0.05539 0.00000 0.00000 0.00000 61 4PY 0.07888 0.00000 -0.19982 0.00000 0.00000 62 4PZ 0.00000 0.00000 0.00000 0.00000 -0.11768 63 5PX 0.00000 0.14546 0.00000 0.00000 0.00000 64 5PY -0.15572 0.00000 -0.45543 0.00000 0.00000 65 5PZ 0.00000 0.00000 0.00000 0.00000 -0.23757 66 6D 0 0.00000 0.00000 0.00000 0.00000 -0.01373 67 6D+1 0.00000 -0.02911 0.00000 0.00000 0.00000 68 6D-1 0.09121 0.00000 -0.01722 0.00000 0.00000 69 6D+2 0.00000 0.00000 0.00000 0.00000 -0.04383 70 6D-2 0.00000 0.00000 0.00000 -0.03849 0.00000 71 6 N 1S 0.00000 0.00000 0.00000 0.00000 0.00862 72 2S 0.00000 0.00000 0.00000 0.00000 0.03414 73 3S 0.00000 0.00000 0.00000 0.00000 -0.07316 74 4PX 0.00000 0.05539 0.00000 0.00000 0.00000 75 4PY 0.07888 0.00000 -0.19982 0.00000 0.00000 76 4PZ 0.00000 0.00000 0.00000 0.00000 0.11768 77 5PX 0.00000 0.14546 0.00000 0.00000 0.00000 78 5PY -0.15572 0.00000 -0.45543 0.00000 0.00000 79 5PZ 0.00000 0.00000 0.00000 0.00000 0.23757 80 6D 0 0.00000 0.00000 0.00000 0.00000 -0.01373 81 6D+1 0.00000 0.02911 0.00000 0.00000 0.00000 82 6D-1 -0.09121 0.00000 0.01722 0.00000 0.00000 83 6D+2 0.00000 0.00000 0.00000 0.00000 -0.04383 84 6D-2 0.00000 0.00000 0.00000 -0.03849 0.00000 85 7 H 1S -0.31998 0.00000 -0.27595 0.00000 -0.24075 86 2S 0.27769 0.00000 0.24597 0.00000 0.26035 87 3PX 0.00000 0.02130 0.00000 0.00346 0.00000 88 3PY -0.05370 0.00000 -0.05770 0.00000 -0.05297 89 3PZ -0.02979 0.00000 -0.03146 0.00000 -0.00075 90 8 H 1S 0.31998 0.00000 0.27595 0.00000 -0.24075 91 2S -0.27769 0.00000 -0.24597 0.00000 0.26035 92 3PX 0.00000 0.02130 0.00000 -0.00346 0.00000 93 3PY -0.05370 0.00000 -0.05770 0.00000 0.05297 94 3PZ 0.02979 0.00000 0.03146 0.00000 -0.00075 95 9 H 1S -0.31998 0.00000 -0.27595 0.00000 -0.24075 96 2S 0.27769 0.00000 0.24597 0.00000 0.26035 97 3PX 0.00000 0.02130 0.00000 0.00346 0.00000 98 3PY -0.05370 0.00000 -0.05770 0.00000 -0.05297 99 3PZ 0.02979 0.00000 0.03146 0.00000 0.00075 100 10 H 1S 0.31998 0.00000 0.27595 0.00000 -0.24075 101 2S -0.27769 0.00000 -0.24597 0.00000 0.26035 102 3PX 0.00000 0.02130 0.00000 -0.00346 0.00000 103 3PY -0.05370 0.00000 -0.05770 0.00000 0.05297 104 3PZ -0.02979 0.00000 -0.03146 0.00000 0.00075 41 42 43 44 45 (B2G)--V (AG)--V (B1U)--V (AU)--V (B3G)--V Eigenvalues -- 0.74989 0.77172 0.77838 0.80183 0.85822 1 1 C 1S 0.00000 -0.02836 0.04010 0.00000 0.01831 2 2S 0.00000 0.16868 -0.21282 0.00000 -0.00313 3 3S 0.00000 -0.56024 -0.98943 0.00000 -0.79750 4 4PX -0.51465 0.00000 0.00000 -0.52351 0.00000 5 4PY 0.00000 -0.26055 0.08687 0.00000 -0.46163 6 4PZ 0.00000 0.23083 -0.25406 0.00000 -0.10741 7 5PX 0.83137 0.00000 0.00000 0.92935 0.00000 8 5PY 0.00000 0.40092 -0.03525 0.00000 1.10394 9 5PZ 0.00000 -0.46690 1.53948 0.00000 1.51227 10 6D 0 0.00000 0.06114 -0.15948 0.00000 -0.07345 11 6D+1 -0.04775 0.00000 0.00000 -0.05051 0.00000 12 6D-1 0.00000 0.14690 0.05999 0.00000 0.05562 13 6D+2 0.00000 0.10926 -0.14861 0.00000 -0.04722 14 6D-2 0.03046 0.00000 0.00000 0.03344 0.00000 15 2 C 1S 0.00000 -0.02836 0.04010 0.00000 -0.01831 16 2S 0.00000 0.16868 -0.21282 0.00000 0.00313 17 3S 0.00000 -0.56024 -0.98943 0.00000 0.79750 18 4PX -0.51465 0.00000 0.00000 0.52351 0.00000 19 4PY 0.00000 0.26055 -0.08687 0.00000 -0.46163 20 4PZ 0.00000 0.23083 -0.25406 0.00000 0.10741 21 5PX 0.83137 0.00000 0.00000 -0.92935 0.00000 22 5PY 0.00000 -0.40092 0.03525 0.00000 1.10394 23 5PZ 0.00000 -0.46690 1.53948 0.00000 -1.51227 24 6D 0 0.00000 0.06114 -0.15948 0.00000 0.07345 25 6D+1 -0.04775 0.00000 0.00000 0.05051 0.00000 26 6D-1 0.00000 -0.14690 -0.05999 0.00000 0.05562 27 6D+2 0.00000 0.10926 -0.14861 0.00000 0.04722 28 6D-2 -0.03046 0.00000 0.00000 0.03344 0.00000 29 3 C 1S 0.00000 -0.02836 -0.04010 0.00000 -0.01831 30 2S 0.00000 0.16868 0.21282 0.00000 0.00313 31 3S 0.00000 -0.56024 0.98943 0.00000 0.79750 32 4PX 0.51465 0.00000 0.00000 0.52351 0.00000 33 4PY 0.00000 -0.26055 -0.08687 0.00000 0.46163 34 4PZ 0.00000 -0.23083 -0.25406 0.00000 -0.10741 35 5PX -0.83137 0.00000 0.00000 -0.92935 0.00000 36 5PY 0.00000 0.40092 0.03525 0.00000 -1.10394 37 5PZ 0.00000 0.46690 1.53948 0.00000 1.51227 38 6D 0 0.00000 0.06114 0.15948 0.00000 0.07345 39 6D+1 -0.04775 0.00000 0.00000 -0.05051 0.00000 40 6D-1 0.00000 -0.14690 0.05999 0.00000 0.05562 41 6D+2 0.00000 0.10926 0.14861 0.00000 0.04722 42 6D-2 -0.03046 0.00000 0.00000 -0.03344 0.00000 43 4 C 1S 0.00000 -0.02836 -0.04010 0.00000 0.01831 44 2S 0.00000 0.16868 0.21282 0.00000 -0.00313 45 3S 0.00000 -0.56024 0.98943 0.00000 -0.79750 46 4PX 0.51465 0.00000 0.00000 -0.52351 0.00000 47 4PY 0.00000 0.26055 0.08687 0.00000 0.46163 48 4PZ 0.00000 -0.23083 -0.25406 0.00000 0.10741 49 5PX -0.83137 0.00000 0.00000 0.92935 0.00000 50 5PY 0.00000 -0.40092 -0.03525 0.00000 -1.10394 51 5PZ 0.00000 0.46690 1.53948 0.00000 -1.51227 52 6D 0 0.00000 0.06114 0.15948 0.00000 -0.07345 53 6D+1 -0.04775 0.00000 0.00000 0.05051 0.00000 54 6D-1 0.00000 0.14690 -0.05999 0.00000 0.05562 55 6D+2 0.00000 0.10926 0.14861 0.00000 -0.04722 56 6D-2 0.03046 0.00000 0.00000 -0.03344 0.00000 57 5 N 1S 0.00000 0.01848 -0.01776 0.00000 0.00000 58 2S 0.00000 -0.19793 0.08652 0.00000 0.00000 59 3S 0.00000 1.13034 -0.58022 0.00000 0.00000 60 4PX -0.07802 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 0.00000 0.00000 0.00000 -0.08595 62 4PZ 0.00000 0.39590 -0.24872 0.00000 0.00000 63 5PX -0.15638 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00000 0.00000 0.00000 0.00000 -0.46324 65 5PZ 0.00000 -0.32831 -0.01450 0.00000 0.00000 66 6D 0 0.00000 -0.01313 0.03447 0.00000 0.00000 67 6D+1 0.05328 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.00000 0.00000 0.00000 -0.06283 69 6D+2 0.00000 -0.12083 0.07638 0.00000 0.00000 70 6D-2 0.00000 0.00000 0.00000 -0.04175 0.00000 71 6 N 1S 0.00000 0.01848 0.01776 0.00000 0.00000 72 2S 0.00000 -0.19793 -0.08652 0.00000 0.00000 73 3S 0.00000 1.13034 0.58022 0.00000 0.00000 74 4PX 0.07802 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 0.00000 0.08595 76 4PZ 0.00000 -0.39590 -0.24872 0.00000 0.00000 77 5PX 0.15638 0.00000 0.00000 0.00000 0.00000 78 5PY 0.00000 0.00000 0.00000 0.00000 0.46324 79 5PZ 0.00000 0.32831 -0.01450 0.00000 0.00000 80 6D 0 0.00000 -0.01313 -0.03447 0.00000 0.00000 81 6D+1 0.05328 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.00000 0.00000 0.00000 -0.06283 83 6D+2 0.00000 -0.12083 -0.07638 0.00000 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.04175 0.00000 85 7 H 1S 0.00000 -0.00108 0.24135 0.00000 0.19007 86 2S 0.00000 0.00447 -0.82074 0.00000 -1.20124 87 3PX -0.01762 0.00000 0.00000 0.00454 0.00000 88 3PY 0.00000 -0.00375 0.09914 0.00000 0.10708 89 3PZ 0.00000 0.00843 0.02977 0.00000 0.08909 90 8 H 1S 0.00000 -0.00108 0.24135 0.00000 -0.19007 91 2S 0.00000 0.00447 -0.82074 0.00000 1.20124 92 3PX -0.01762 0.00000 0.00000 -0.00454 0.00000 93 3PY 0.00000 0.00375 -0.09914 0.00000 0.10708 94 3PZ 0.00000 0.00843 0.02977 0.00000 -0.08909 95 9 H 1S 0.00000 -0.00108 -0.24135 0.00000 -0.19007 96 2S 0.00000 0.00447 0.82074 0.00000 1.20124 97 3PX 0.01762 0.00000 0.00000 -0.00454 0.00000 98 3PY 0.00000 -0.00375 -0.09914 0.00000 -0.10708 99 3PZ 0.00000 -0.00843 0.02977 0.00000 0.08909 100 10 H 1S 0.00000 -0.00108 -0.24135 0.00000 0.19007 101 2S 0.00000 0.00447 0.82074 0.00000 -1.20124 102 3PX 0.01762 0.00000 0.00000 0.00454 0.00000 103 3PY 0.00000 0.00375 0.09914 0.00000 -0.10708 104 3PZ 0.00000 -0.00843 0.02977 0.00000 -0.08909 46 47 48 49 50 (B2U)--V (B3G)--V (B1U)--V (AG)--V (B3U)--V Eigenvalues -- 0.91124 0.93816 0.95385 0.97819 1.07219 1 1 C 1S 0.00926 -0.00039 -0.03139 -0.01245 0.00000 2 2S -0.54782 -0.05550 0.17407 -0.43342 0.00000 3 3S 1.35126 -1.01657 -0.50665 1.43024 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.05313 5 4PY -0.27166 0.11374 -0.46544 -0.37284 0.00000 6 4PZ -0.18608 -0.49060 -0.23078 -0.11746 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 -0.00251 8 5PY 1.00691 1.16331 1.42010 0.68006 0.00000 9 5PZ 0.74889 0.68615 0.71958 0.47109 0.00000 10 6D 0 -0.03914 -0.15482 -0.09048 -0.05692 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.20309 12 6D-1 0.08795 -0.05016 0.09046 0.10065 0.00000 13 6D+2 -0.00912 -0.01164 0.02045 -0.08966 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.28910 15 2 C 1S -0.00926 0.00039 -0.03139 -0.01245 0.00000 16 2S 0.54782 0.05550 0.17407 -0.43342 0.00000 17 3S -1.35126 1.01657 -0.50665 1.43024 0.00000 18 4PX 0.00000 0.00000 0.00000 0.00000 0.05313 19 4PY -0.27166 0.11374 0.46544 0.37284 0.00000 20 4PZ 0.18608 0.49060 -0.23078 -0.11746 0.00000 21 5PX 0.00000 0.00000 0.00000 0.00000 -0.00251 22 5PY 1.00691 1.16331 -1.42010 -0.68006 0.00000 23 5PZ -0.74889 -0.68615 0.71958 0.47109 0.00000 24 6D 0 0.03914 0.15482 -0.09048 -0.05692 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.20309 26 6D-1 0.08795 -0.05016 -0.09046 -0.10065 0.00000 27 6D+2 0.00912 0.01164 0.02045 -0.08966 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 -0.28910 29 3 C 1S 0.00926 0.00039 0.03139 -0.01245 0.00000 30 2S -0.54782 0.05550 -0.17407 -0.43342 0.00000 31 3S 1.35126 1.01657 0.50665 1.43024 0.00000 32 4PX 0.00000 0.00000 0.00000 0.00000 0.05313 33 4PY -0.27166 -0.11374 0.46544 -0.37284 0.00000 34 4PZ 0.18608 -0.49060 -0.23078 0.11746 0.00000 35 5PX 0.00000 0.00000 0.00000 0.00000 -0.00251 36 5PY 1.00691 -1.16331 -1.42010 0.68006 0.00000 37 5PZ -0.74889 0.68615 0.71958 -0.47109 0.00000 38 6D 0 -0.03914 0.15482 0.09048 -0.05692 0.00000 39 6D+1 0.00000 0.00000 0.00000 0.00000 -0.20309 40 6D-1 -0.08795 -0.05016 0.09046 -0.10065 0.00000 41 6D+2 -0.00912 0.01164 -0.02045 -0.08966 0.00000 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.28910 43 4 C 1S -0.00926 -0.00039 0.03139 -0.01245 0.00000 44 2S 0.54782 -0.05550 -0.17407 -0.43342 0.00000 45 3S -1.35126 -1.01657 0.50665 1.43024 0.00000 46 4PX 0.00000 0.00000 0.00000 0.00000 0.05313 47 4PY -0.27166 -0.11374 -0.46544 0.37284 0.00000 48 4PZ -0.18608 0.49060 -0.23078 0.11746 0.00000 49 5PX 0.00000 0.00000 0.00000 0.00000 -0.00251 50 5PY 1.00691 -1.16331 1.42010 -0.68006 0.00000 51 5PZ 0.74889 -0.68615 0.71958 -0.47109 0.00000 52 6D 0 0.03914 -0.15482 0.09048 -0.05692 0.00000 53 6D+1 0.00000 0.00000 0.00000 0.00000 -0.20309 54 6D-1 -0.08795 -0.05016 -0.09046 0.10065 0.00000 55 6D+2 0.00912 -0.01164 -0.02045 -0.08966 0.00000 56 6D-2 0.00000 0.00000 0.00000 0.00000 -0.28910 57 5 N 1S 0.00000 0.00000 0.02874 0.01861 0.00000 58 2S 0.00000 0.00000 -0.23753 -0.09029 0.00000 59 3S 0.00000 0.00000 1.10359 -0.15501 0.00000 60 4PX 0.00000 0.00000 0.00000 0.00000 0.18560 61 4PY -0.00374 0.23456 0.00000 0.00000 0.00000 62 4PZ 0.00000 0.00000 0.23046 -0.17719 0.00000 63 5PX 0.00000 0.00000 0.00000 0.00000 -0.06857 64 5PY -0.10369 0.62730 0.00000 0.00000 0.00000 65 5PZ 0.00000 0.00000 -0.26687 0.19184 0.00000 66 6D 0 0.00000 0.00000 0.05907 0.01927 0.00000 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.07568 68 6D-1 0.00849 0.05165 0.00000 0.00000 0.00000 69 6D+2 0.00000 0.00000 -0.06909 -0.00895 0.00000 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 0.00000 -0.02874 0.01861 0.00000 72 2S 0.00000 0.00000 0.23753 -0.09029 0.00000 73 3S 0.00000 0.00000 -1.10359 -0.15501 0.00000 74 4PX 0.00000 0.00000 0.00000 0.00000 0.18560 75 4PY -0.00374 -0.23456 0.00000 0.00000 0.00000 76 4PZ 0.00000 0.00000 0.23046 0.17719 0.00000 77 5PX 0.00000 0.00000 0.00000 0.00000 -0.06857 78 5PY -0.10369 -0.62730 0.00000 0.00000 0.00000 79 5PZ 0.00000 0.00000 -0.26687 -0.19184 0.00000 80 6D 0 0.00000 0.00000 -0.05907 0.01927 0.00000 81 6D+1 0.00000 0.00000 0.00000 0.00000 -0.07568 82 6D-1 -0.00849 0.05165 0.00000 0.00000 0.00000 83 6D+2 0.00000 0.00000 0.06909 -0.00895 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S -0.16667 -0.13689 -0.07329 -0.15304 0.00000 86 2S -1.14470 -0.59280 -0.85541 -0.95417 0.00000 87 3PX 0.00000 0.00000 0.00000 0.00000 0.14606 88 3PY 0.12371 0.05333 0.07443 0.13302 0.00000 89 3PZ 0.05012 -0.05858 0.06557 0.06731 0.00000 90 8 H 1S 0.16667 0.13689 -0.07329 -0.15304 0.00000 91 2S 1.14470 0.59280 -0.85541 -0.95417 0.00000 92 3PX 0.00000 0.00000 0.00000 0.00000 0.14606 93 3PY 0.12371 0.05333 -0.07443 -0.13302 0.00000 94 3PZ -0.05012 0.05858 0.06557 0.06731 0.00000 95 9 H 1S -0.16667 0.13689 0.07329 -0.15304 0.00000 96 2S -1.14470 0.59280 0.85541 -0.95417 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.14606 98 3PY 0.12371 -0.05333 -0.07443 0.13302 0.00000 99 3PZ -0.05012 -0.05858 0.06557 -0.06731 0.00000 100 10 H 1S 0.16667 -0.13689 0.07329 -0.15304 0.00000 101 2S 1.14470 -0.59280 0.85541 -0.95417 0.00000 102 3PX 0.00000 0.00000 0.00000 0.00000 0.14606 103 3PY 0.12371 -0.05333 0.07443 -0.13302 0.00000 104 3PZ 0.05012 0.05858 0.06557 -0.06731 0.00000 51 52 53 54 55 (B1U)--V (AG)--V (B3U)--V (B1U)--V (B2U)--V Eigenvalues -- 1.07381 1.07693 1.10380 1.10956 1.14433 1 1 C 1S -0.01005 0.00189 0.00000 -0.01713 -0.00439 2 2S -0.65779 0.39460 0.00000 -0.37972 0.38163 3 3S 0.89979 -0.47779 0.00000 4.45496 -1.58400 4 4PX 0.00000 0.00000 0.05414 0.00000 0.00000 5 4PY 0.04072 -0.07681 0.00000 -0.20494 -0.09671 6 4PZ -0.10401 0.21925 0.00000 0.29155 -0.02635 7 5PX 0.00000 0.00000 -0.27334 0.00000 0.00000 8 5PY 0.37640 -0.35454 0.00000 -1.75607 1.14956 9 5PZ 0.31072 -0.63807 0.00000 -2.74077 -0.33486 10 6D 0 0.09659 -0.04134 0.00000 0.14445 0.09028 11 6D+1 0.00000 0.00000 0.00570 0.00000 0.00000 12 6D-1 -0.03418 0.02900 0.00000 0.09380 0.18773 13 6D+2 0.12874 -0.16677 0.00000 -0.09490 0.06168 14 6D-2 0.00000 0.00000 0.11289 0.00000 0.00000 15 2 C 1S -0.01005 0.00189 0.00000 -0.01713 0.00439 16 2S -0.65779 0.39460 0.00000 -0.37972 -0.38163 17 3S 0.89979 -0.47779 0.00000 4.45496 1.58400 18 4PX 0.00000 0.00000 0.05414 0.00000 0.00000 19 4PY -0.04072 0.07681 0.00000 0.20494 -0.09671 20 4PZ -0.10401 0.21925 0.00000 0.29155 0.02635 21 5PX 0.00000 0.00000 -0.27334 0.00000 0.00000 22 5PY -0.37640 0.35454 0.00000 1.75607 1.14956 23 5PZ 0.31072 -0.63807 0.00000 -2.74077 0.33486 24 6D 0 0.09659 -0.04134 0.00000 0.14445 -0.09028 25 6D+1 0.00000 0.00000 0.00570 0.00000 0.00000 26 6D-1 0.03418 -0.02900 0.00000 -0.09380 0.18773 27 6D+2 0.12874 -0.16677 0.00000 -0.09490 -0.06168 28 6D-2 0.00000 0.00000 -0.11289 0.00000 0.00000 29 3 C 1S 0.01005 0.00189 0.00000 0.01713 -0.00439 30 2S 0.65779 0.39460 0.00000 0.37972 0.38163 31 3S -0.89979 -0.47779 0.00000 -4.45496 -1.58400 32 4PX 0.00000 0.00000 0.05414 0.00000 0.00000 33 4PY -0.04072 -0.07681 0.00000 0.20494 -0.09671 34 4PZ -0.10401 -0.21925 0.00000 0.29155 0.02635 35 5PX 0.00000 0.00000 -0.27334 0.00000 0.00000 36 5PY -0.37640 -0.35454 0.00000 1.75607 1.14956 37 5PZ 0.31072 0.63807 0.00000 -2.74077 0.33486 38 6D 0 -0.09659 -0.04134 0.00000 -0.14445 0.09028 39 6D+1 0.00000 0.00000 -0.00570 0.00000 0.00000 40 6D-1 -0.03418 -0.02900 0.00000 0.09380 -0.18773 41 6D+2 -0.12874 -0.16677 0.00000 0.09490 0.06168 42 6D-2 0.00000 0.00000 0.11289 0.00000 0.00000 43 4 C 1S 0.01005 0.00189 0.00000 0.01713 0.00439 44 2S 0.65779 0.39460 0.00000 0.37972 -0.38163 45 3S -0.89979 -0.47779 0.00000 -4.45496 1.58400 46 4PX 0.00000 0.00000 0.05414 0.00000 0.00000 47 4PY 0.04072 0.07681 0.00000 -0.20494 -0.09671 48 4PZ -0.10401 -0.21925 0.00000 0.29155 -0.02635 49 5PX 0.00000 0.00000 -0.27334 0.00000 0.00000 50 5PY 0.37640 0.35454 0.00000 -1.75607 1.14956 51 5PZ 0.31072 0.63807 0.00000 -2.74077 -0.33486 52 6D 0 -0.09659 -0.04134 0.00000 -0.14445 -0.09028 53 6D+1 0.00000 0.00000 -0.00570 0.00000 0.00000 54 6D-1 0.03418 0.02900 0.00000 -0.09380 -0.18773 55 6D+2 -0.12874 -0.16677 0.00000 0.09490 -0.06168 56 6D-2 0.00000 0.00000 -0.11289 0.00000 0.00000 57 5 N 1S -0.02682 0.04399 0.00000 0.05982 0.00000 58 2S 0.08806 -0.19680 0.00000 -0.12076 0.00000 59 3S -0.04860 -0.11910 0.00000 -1.85359 0.00000 60 4PX 0.00000 0.00000 -0.69813 0.00000 0.00000 61 4PY 0.00000 0.00000 0.00000 0.00000 -0.49506 62 4PZ 0.35050 -0.37075 0.00000 -0.02496 0.00000 63 5PX 0.00000 0.00000 1.03015 0.00000 0.00000 64 5PY 0.00000 0.00000 0.00000 0.00000 1.70068 65 5PZ -0.88898 1.24755 0.00000 1.51297 0.00000 66 6D 0 -0.06232 0.05368 0.00000 -0.02628 0.00000 67 6D+1 0.00000 0.00000 0.05768 0.00000 0.00000 68 6D-1 0.00000 0.00000 0.00000 0.00000 -0.06272 69 6D+2 0.08180 -0.05688 0.00000 0.01872 0.00000 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.02682 0.04399 0.00000 -0.05982 0.00000 72 2S -0.08806 -0.19680 0.00000 0.12076 0.00000 73 3S 0.04860 -0.11910 0.00000 1.85359 0.00000 74 4PX 0.00000 0.00000 -0.69813 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 0.00000 -0.49506 76 4PZ 0.35050 0.37075 0.00000 -0.02496 0.00000 77 5PX 0.00000 0.00000 1.03015 0.00000 0.00000 78 5PY 0.00000 0.00000 0.00000 0.00000 1.70068 79 5PZ -0.88898 -1.24755 0.00000 1.51297 0.00000 80 6D 0 0.06232 0.05368 0.00000 0.02628 0.00000 81 6D+1 0.00000 0.00000 -0.05768 0.00000 0.00000 82 6D-1 0.00000 0.00000 0.00000 0.00000 0.06272 83 6D+2 -0.08180 -0.05688 0.00000 -0.01872 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S -0.02025 0.03467 0.00000 0.43446 -0.26218 86 2S -0.48285 0.36112 0.00000 0.60206 -0.17887 87 3PX 0.00000 0.00000 0.00349 0.00000 0.00000 88 3PY 0.04149 -0.02066 0.00000 0.11115 -0.07560 89 3PZ 0.02054 -0.01964 0.00000 0.07231 0.01225 90 8 H 1S -0.02025 0.03467 0.00000 0.43446 0.26218 91 2S -0.48285 0.36112 0.00000 0.60206 0.17887 92 3PX 0.00000 0.00000 0.00349 0.00000 0.00000 93 3PY -0.04149 0.02066 0.00000 -0.11115 -0.07560 94 3PZ 0.02054 -0.01964 0.00000 0.07231 -0.01225 95 9 H 1S 0.02025 0.03467 0.00000 -0.43446 -0.26218 96 2S 0.48285 0.36112 0.00000 -0.60206 -0.17887 97 3PX 0.00000 0.00000 0.00349 0.00000 0.00000 98 3PY -0.04149 -0.02066 0.00000 -0.11115 -0.07560 99 3PZ 0.02054 0.01964 0.00000 0.07231 -0.01225 100 10 H 1S 0.02025 0.03467 0.00000 -0.43446 0.26218 101 2S 0.48285 0.36112 0.00000 -0.60206 0.17887 102 3PX 0.00000 0.00000 0.00349 0.00000 0.00000 103 3PY 0.04149 0.02066 0.00000 0.11115 -0.07560 104 3PZ 0.02054 0.01964 0.00000 0.07231 0.01225 56 57 58 59 60 (B2G)--V (B3G)--V (B1G)--V (B1G)--V (B1U)--V Eigenvalues -- 1.16680 1.18292 1.19304 1.25759 1.27572 1 1 C 1S 0.00000 -0.02939 0.00000 0.00000 -0.02045 2 2S 0.00000 -0.81296 0.00000 0.00000 -0.58964 3 3S 0.00000 3.49384 0.00000 0.00000 3.30399 4 4PX 0.10538 0.00000 0.11193 0.11400 0.00000 5 4PY 0.00000 -0.09872 0.00000 0.00000 -0.12472 6 4PZ 0.00000 0.11837 0.00000 0.00000 0.09115 7 5PX -0.61145 0.00000 -0.05146 -0.18599 0.00000 8 5PY 0.00000 1.09549 0.00000 0.00000 1.14416 9 5PZ 0.00000 -1.08183 0.00000 0.00000 -1.18619 10 6D 0 0.00000 0.13464 0.00000 0.00000 0.02847 11 6D+1 -0.05171 0.00000 0.36735 0.02254 0.00000 12 6D-1 0.00000 -0.04464 0.00000 0.00000 -0.07663 13 6D+2 0.00000 0.08628 0.00000 0.00000 -0.02284 14 6D-2 0.06191 0.00000 -0.09143 0.36523 0.00000 15 2 C 1S 0.00000 0.02939 0.00000 0.00000 -0.02045 16 2S 0.00000 0.81296 0.00000 0.00000 -0.58964 17 3S 0.00000 -3.49384 0.00000 0.00000 3.30399 18 4PX 0.10538 0.00000 -0.11193 -0.11400 0.00000 19 4PY 0.00000 -0.09872 0.00000 0.00000 0.12472 20 4PZ 0.00000 -0.11837 0.00000 0.00000 0.09115 21 5PX -0.61145 0.00000 0.05146 0.18599 0.00000 22 5PY 0.00000 1.09549 0.00000 0.00000 -1.14416 23 5PZ 0.00000 1.08183 0.00000 0.00000 -1.18619 24 6D 0 0.00000 -0.13464 0.00000 0.00000 0.02847 25 6D+1 -0.05171 0.00000 -0.36735 -0.02254 0.00000 26 6D-1 0.00000 -0.04464 0.00000 0.00000 0.07663 27 6D+2 0.00000 -0.08628 0.00000 0.00000 -0.02284 28 6D-2 -0.06191 0.00000 -0.09143 0.36523 0.00000 29 3 C 1S 0.00000 0.02939 0.00000 0.00000 0.02045 30 2S 0.00000 0.81296 0.00000 0.00000 0.58964 31 3S 0.00000 -3.49384 0.00000 0.00000 -3.30399 32 4PX -0.10538 0.00000 0.11193 0.11400 0.00000 33 4PY 0.00000 0.09872 0.00000 0.00000 0.12472 34 4PZ 0.00000 0.11837 0.00000 0.00000 0.09115 35 5PX 0.61145 0.00000 -0.05146 -0.18599 0.00000 36 5PY 0.00000 -1.09549 0.00000 0.00000 -1.14416 37 5PZ 0.00000 -1.08183 0.00000 0.00000 -1.18619 38 6D 0 0.00000 -0.13464 0.00000 0.00000 -0.02847 39 6D+1 -0.05171 0.00000 -0.36735 -0.02254 0.00000 40 6D-1 0.00000 -0.04464 0.00000 0.00000 -0.07663 41 6D+2 0.00000 -0.08628 0.00000 0.00000 0.02284 42 6D-2 -0.06191 0.00000 -0.09143 0.36523 0.00000 43 4 C 1S 0.00000 -0.02939 0.00000 0.00000 0.02045 44 2S 0.00000 -0.81296 0.00000 0.00000 0.58964 45 3S 0.00000 3.49384 0.00000 0.00000 -3.30399 46 4PX -0.10538 0.00000 -0.11193 -0.11400 0.00000 47 4PY 0.00000 0.09872 0.00000 0.00000 -0.12472 48 4PZ 0.00000 -0.11837 0.00000 0.00000 0.09115 49 5PX 0.61145 0.00000 0.05146 0.18599 0.00000 50 5PY 0.00000 -1.09549 0.00000 0.00000 1.14416 51 5PZ 0.00000 1.08183 0.00000 0.00000 -1.18619 52 6D 0 0.00000 0.13464 0.00000 0.00000 -0.02847 53 6D+1 -0.05171 0.00000 0.36735 0.02254 0.00000 54 6D-1 0.00000 -0.04464 0.00000 0.00000 0.07663 55 6D+2 0.00000 0.08628 0.00000 0.00000 0.02284 56 6D-2 0.06191 0.00000 -0.09143 0.36523 0.00000 57 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00356 58 2S 0.00000 0.00000 0.00000 0.00000 0.00912 59 3S 0.00000 0.00000 0.00000 0.00000 0.26848 60 4PX -0.70186 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 0.02987 0.00000 0.00000 0.00000 62 4PZ 0.00000 0.00000 0.00000 0.00000 -0.42817 63 5PX 1.17732 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00000 -0.26574 0.00000 0.00000 0.00000 65 5PZ 0.00000 0.00000 0.00000 0.00000 0.80206 66 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00878 67 6D+1 0.03002 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.04212 0.00000 0.00000 0.00000 69 6D+2 0.00000 0.00000 0.00000 0.00000 0.00580 70 6D-2 0.00000 0.00000 0.13183 -0.05866 0.00000 71 6 N 1S 0.00000 0.00000 0.00000 0.00000 -0.00356 72 2S 0.00000 0.00000 0.00000 0.00000 -0.00912 73 3S 0.00000 0.00000 0.00000 0.00000 -0.26848 74 4PX 0.70186 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 -0.02987 0.00000 0.00000 0.00000 76 4PZ 0.00000 0.00000 0.00000 0.00000 -0.42817 77 5PX -1.17732 0.00000 0.00000 0.00000 0.00000 78 5PY 0.00000 0.26574 0.00000 0.00000 0.00000 79 5PZ 0.00000 0.00000 0.00000 0.00000 0.80206 80 6D 0 0.00000 0.00000 0.00000 0.00000 0.00878 81 6D+1 0.03002 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.04212 0.00000 0.00000 0.00000 83 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00580 84 6D-2 0.00000 0.00000 0.13183 -0.05866 0.00000 85 7 H 1S 0.00000 -0.43458 0.00000 0.00000 -0.46686 86 2S 0.00000 -0.53184 0.00000 0.00000 -0.50344 87 3PX -0.08328 0.00000 0.08470 0.19774 0.00000 88 3PY 0.00000 0.05499 0.00000 0.00000 0.06734 89 3PZ 0.00000 0.00757 0.00000 0.00000 -0.04123 90 8 H 1S 0.00000 0.43458 0.00000 0.00000 -0.46686 91 2S 0.00000 0.53184 0.00000 0.00000 -0.50344 92 3PX -0.08328 0.00000 -0.08470 -0.19774 0.00000 93 3PY 0.00000 0.05499 0.00000 0.00000 -0.06734 94 3PZ 0.00000 -0.00757 0.00000 0.00000 -0.04123 95 9 H 1S 0.00000 0.43458 0.00000 0.00000 0.46686 96 2S 0.00000 0.53184 0.00000 0.00000 0.50344 97 3PX 0.08328 0.00000 0.08470 0.19774 0.00000 98 3PY 0.00000 -0.05499 0.00000 0.00000 -0.06734 99 3PZ 0.00000 0.00757 0.00000 0.00000 -0.04123 100 10 H 1S 0.00000 -0.43458 0.00000 0.00000 0.46686 101 2S 0.00000 -0.53184 0.00000 0.00000 0.50344 102 3PX 0.08328 0.00000 -0.08470 -0.19774 0.00000 103 3PY 0.00000 -0.05499 0.00000 0.00000 0.06734 104 3PZ 0.00000 -0.00757 0.00000 0.00000 -0.04123 61 62 63 64 65 (B3G)--V (B2U)--V (AU)--V (B2G)--V (B3U)--V Eigenvalues -- 1.31985 1.37971 1.39634 1.41295 1.42795 1 1 C 1S 0.00997 -0.00748 0.00000 0.00000 0.00000 2 2S 0.36860 -0.41602 0.00000 0.00000 0.00000 3 3S -3.53716 -1.62623 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.08566 -0.01308 0.09843 5 4PY -0.13566 0.29660 0.00000 0.00000 0.00000 6 4PZ -0.01820 -0.01729 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 -0.26909 0.53532 0.08656 8 5PY 3.93667 -0.37677 0.00000 0.00000 0.00000 9 5PZ -0.92269 -1.43794 0.00000 0.00000 0.00000 10 6D 0 -0.06397 -0.02150 0.00000 0.00000 0.00000 11 6D+1 0.00000 0.00000 -0.07558 -0.13458 0.34215 12 6D-1 0.15334 0.18643 0.00000 0.00000 0.00000 13 6D+2 0.18746 0.15615 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.32895 -0.36194 -0.30000 15 2 C 1S -0.00997 0.00748 0.00000 0.00000 0.00000 16 2S -0.36860 0.41602 0.00000 0.00000 0.00000 17 3S 3.53716 1.62623 0.00000 0.00000 0.00000 18 4PX 0.00000 0.00000 -0.08566 -0.01308 0.09843 19 4PY -0.13566 0.29660 0.00000 0.00000 0.00000 20 4PZ 0.01820 0.01729 0.00000 0.00000 0.00000 21 5PX 0.00000 0.00000 0.26909 0.53532 0.08656 22 5PY 3.93667 -0.37677 0.00000 0.00000 0.00000 23 5PZ 0.92269 1.43794 0.00000 0.00000 0.00000 24 6D 0 0.06397 0.02150 0.00000 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.07558 -0.13458 0.34215 26 6D-1 0.15334 0.18643 0.00000 0.00000 0.00000 27 6D+2 -0.18746 -0.15615 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.32895 0.36194 0.30000 29 3 C 1S -0.00997 -0.00748 0.00000 0.00000 0.00000 30 2S -0.36860 -0.41602 0.00000 0.00000 0.00000 31 3S 3.53716 -1.62623 0.00000 0.00000 0.00000 32 4PX 0.00000 0.00000 -0.08566 0.01308 0.09843 33 4PY 0.13566 0.29660 0.00000 0.00000 0.00000 34 4PZ -0.01820 0.01729 0.00000 0.00000 0.00000 35 5PX 0.00000 0.00000 0.26909 -0.53532 0.08656 36 5PY -3.93667 -0.37677 0.00000 0.00000 0.00000 37 5PZ -0.92269 1.43794 0.00000 0.00000 0.00000 38 6D 0 0.06397 -0.02150 0.00000 0.00000 0.00000 39 6D+1 0.00000 0.00000 -0.07558 -0.13458 -0.34215 40 6D-1 0.15334 -0.18643 0.00000 0.00000 0.00000 41 6D+2 -0.18746 0.15615 0.00000 0.00000 0.00000 42 6D-2 0.00000 0.00000 -0.32895 0.36194 -0.30000 43 4 C 1S 0.00997 0.00748 0.00000 0.00000 0.00000 44 2S 0.36860 0.41602 0.00000 0.00000 0.00000 45 3S -3.53716 1.62623 0.00000 0.00000 0.00000 46 4PX 0.00000 0.00000 0.08566 0.01308 0.09843 47 4PY 0.13566 0.29660 0.00000 0.00000 0.00000 48 4PZ 0.01820 -0.01729 0.00000 0.00000 0.00000 49 5PX 0.00000 0.00000 -0.26909 -0.53532 0.08656 50 5PY -3.93667 -0.37677 0.00000 0.00000 0.00000 51 5PZ 0.92269 -1.43794 0.00000 0.00000 0.00000 52 6D 0 -0.06397 0.02150 0.00000 0.00000 0.00000 53 6D+1 0.00000 0.00000 0.07558 -0.13458 -0.34215 54 6D-1 0.15334 -0.18643 0.00000 0.00000 0.00000 55 6D+2 0.18746 -0.15615 0.00000 0.00000 0.00000 56 6D-2 0.00000 0.00000 -0.32895 -0.36194 0.30000 57 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00000 0.00000 0.00000 0.00000 0.00000 59 3S 0.00000 0.00000 0.00000 0.00000 0.00000 60 4PX 0.00000 0.00000 0.00000 -0.02234 -0.16595 61 4PY -0.53245 -0.11826 0.00000 0.00000 0.00000 62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 5PX 0.00000 0.00000 0.00000 -0.52539 -0.32949 64 5PY 3.49708 2.13285 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 -0.20366 -0.13594 68 6D-1 -0.08730 0.07601 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 -0.14715 0.00000 0.00000 71 6 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 3S 0.00000 0.00000 0.00000 0.00000 0.00000 74 4PX 0.00000 0.00000 0.00000 0.02234 -0.16595 75 4PY 0.53245 -0.11826 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 0.52539 -0.32949 78 5PY -3.49708 2.13285 0.00000 0.00000 0.00000 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 -0.20366 0.13594 82 6D-1 -0.08730 -0.07601 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 0.14715 0.00000 0.00000 85 7 H 1S -0.34767 0.46610 0.00000 0.00000 0.00000 86 2S -0.57442 0.48530 0.00000 0.00000 0.00000 87 3PX 0.00000 0.00000 0.26809 -0.20752 0.07647 88 3PY -0.06284 0.02030 0.00000 0.00000 0.00000 89 3PZ -0.00713 -0.00547 0.00000 0.00000 0.00000 90 8 H 1S 0.34767 -0.46610 0.00000 0.00000 0.00000 91 2S 0.57442 -0.48530 0.00000 0.00000 0.00000 92 3PX 0.00000 0.00000 -0.26809 -0.20752 0.07647 93 3PY -0.06284 0.02030 0.00000 0.00000 0.00000 94 3PZ 0.00713 0.00547 0.00000 0.00000 0.00000 95 9 H 1S 0.34767 0.46610 0.00000 0.00000 0.00000 96 2S 0.57442 0.48530 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 -0.26809 0.20752 0.07647 98 3PY 0.06284 0.02030 0.00000 0.00000 0.00000 99 3PZ -0.00713 0.00547 0.00000 0.00000 0.00000 100 10 H 1S -0.34767 -0.46610 0.00000 0.00000 0.00000 101 2S -0.57442 -0.48530 0.00000 0.00000 0.00000 102 3PX 0.00000 0.00000 0.26809 0.20752 0.07647 103 3PY 0.06284 0.02030 0.00000 0.00000 0.00000 104 3PZ 0.00713 -0.00547 0.00000 0.00000 0.00000 66 67 68 69 70 (AG)--V (B3G)--V (AG)--V (B2U)--V (AG)--V Eigenvalues -- 1.52194 1.58356 1.62682 1.74271 1.80678 1 1 C 1S -0.02646 -0.05097 0.01312 -0.00851 0.01419 2 2S -0.23395 -0.59286 0.18600 0.08530 -0.12382 3 3S 0.37237 3.09216 -1.16040 0.21261 -0.47145 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.14538 0.19655 0.13342 0.03282 0.12881 6 4PZ -0.04070 -0.14335 -0.17474 -0.11831 -0.01600 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.48440 -2.27873 0.56107 -0.36933 0.31907 9 5PZ 0.42031 -2.75502 -0.15574 0.37878 -0.52914 10 6D 0 0.07588 0.05698 -0.05960 -0.25278 0.04116 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.22303 0.22328 0.20349 -0.03065 0.24443 13 6D+2 -0.32349 0.09086 0.26967 -0.21886 0.19166 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S -0.02646 0.05097 0.01312 0.00851 0.01419 16 2S -0.23395 0.59286 0.18600 -0.08530 -0.12382 17 3S 0.37237 -3.09216 -1.16040 -0.21261 -0.47145 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY -0.14538 0.19655 -0.13342 0.03282 -0.12881 20 4PZ -0.04070 0.14335 -0.17474 0.11831 -0.01600 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY -0.48440 -2.27873 -0.56107 -0.36933 -0.31907 23 5PZ 0.42031 2.75502 -0.15574 -0.37878 -0.52914 24 6D 0 0.07588 -0.05698 -0.05960 0.25278 0.04116 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 -0.22303 0.22328 -0.20349 -0.03065 -0.24443 27 6D+2 -0.32349 -0.09086 0.26967 0.21886 0.19166 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S -0.02646 0.05097 0.01312 -0.00851 0.01419 30 2S -0.23395 0.59286 0.18600 0.08530 -0.12382 31 3S 0.37237 -3.09216 -1.16040 0.21261 -0.47145 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY 0.14538 -0.19655 0.13342 0.03282 0.12881 34 4PZ 0.04070 -0.14335 0.17474 0.11831 0.01600 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY 0.48440 2.27873 0.56107 -0.36933 0.31907 37 5PZ -0.42031 -2.75502 0.15574 -0.37878 0.52914 38 6D 0 0.07588 -0.05698 -0.05960 -0.25278 0.04116 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 -0.22303 0.22328 -0.20349 0.03065 -0.24443 41 6D+2 -0.32349 -0.09086 0.26967 -0.21886 0.19166 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S -0.02646 -0.05097 0.01312 0.00851 0.01419 44 2S -0.23395 -0.59286 0.18600 -0.08530 -0.12382 45 3S 0.37237 3.09216 -1.16040 -0.21261 -0.47145 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY -0.14538 -0.19655 -0.13342 0.03282 -0.12881 48 4PZ 0.04070 0.14335 0.17474 -0.11831 0.01600 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY -0.48440 2.27873 -0.56107 -0.36933 -0.31907 51 5PZ -0.42031 2.75502 0.15574 0.37878 0.52914 52 6D 0 0.07588 0.05698 -0.05960 0.25278 0.04116 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.22303 0.22328 0.20349 0.03065 0.24443 55 6D+2 -0.32349 0.09086 0.26967 0.21886 0.19166 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S -0.01651 0.00000 -0.04112 0.00000 -0.03692 58 2S -0.38317 0.00000 -0.98064 0.00000 0.26264 59 3S 0.78473 0.00000 3.17477 0.00000 1.10107 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 -0.25729 0.00000 -0.28501 0.00000 62 4PZ 0.20857 0.00000 -0.16574 0.00000 -0.33148 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00000 1.23648 0.00000 0.12652 0.00000 65 5PZ -0.72784 0.00000 -0.78138 0.00000 0.06496 66 6D 0 0.07576 0.00000 -0.09222 0.00000 0.10959 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.08857 0.00000 -0.01333 0.00000 69 6D+2 -0.00895 0.00000 0.15534 0.00000 0.00163 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S -0.01651 0.00000 -0.04112 0.00000 -0.03692 72 2S -0.38317 0.00000 -0.98064 0.00000 0.26264 73 3S 0.78473 0.00000 3.17477 0.00000 1.10107 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 0.25729 0.00000 -0.28501 0.00000 76 4PZ -0.20857 0.00000 0.16574 0.00000 0.33148 77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 5PY 0.00000 -1.23648 0.00000 0.12652 0.00000 79 5PZ 0.72784 0.00000 0.78138 0.00000 -0.06496 80 6D 0 0.07576 0.00000 -0.09222 0.00000 0.10959 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.08857 0.00000 0.01333 0.00000 83 6D+2 -0.00895 0.00000 0.15534 0.00000 0.00163 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S -0.60519 0.54028 0.04181 -0.09718 -0.02017 86 2S -0.19565 1.03355 -0.02109 0.12127 0.04021 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY -0.07810 0.13248 0.03000 0.13912 -0.25670 89 3PZ -0.03796 0.07352 -0.12935 -0.33518 0.31833 90 8 H 1S -0.60519 -0.54028 0.04181 0.09718 -0.02017 91 2S -0.19565 -1.03355 -0.02109 -0.12127 0.04021 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.07810 0.13248 -0.03000 0.13912 0.25670 94 3PZ -0.03796 -0.07352 -0.12935 0.33518 0.31833 95 9 H 1S -0.60519 -0.54028 0.04181 -0.09718 -0.02017 96 2S -0.19565 -1.03355 -0.02109 0.12127 0.04021 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.07810 -0.13248 0.03000 0.13912 -0.25670 99 3PZ 0.03796 0.07352 0.12935 0.33518 -0.31833 100 10 H 1S -0.60519 0.54028 0.04181 0.09718 -0.02017 101 2S -0.19565 1.03355 -0.02109 -0.12127 0.04021 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.07810 -0.13248 -0.03000 0.13912 0.25670 104 3PZ 0.03796 -0.07352 0.12935 -0.33518 -0.31833 71 72 73 74 75 (AU)--V (B1U)--V (B3G)--V (AG)--V (B3U)--V Eigenvalues -- 1.82223 1.82529 1.84134 1.88793 1.90607 1 1 C 1S 0.00000 -0.00673 -0.00836 -0.01387 0.00000 2 2S 0.00000 -0.18270 0.20034 -0.40728 0.00000 3 3S 0.00000 1.08134 0.48582 -0.33937 0.00000 4 4PX -0.16035 0.00000 0.00000 0.00000 -0.14418 5 4PY 0.00000 0.10384 0.06298 0.07851 0.00000 6 4PZ 0.00000 -0.02006 -0.32967 0.15513 0.00000 7 5PX -0.46686 0.00000 0.00000 0.00000 -0.16632 8 5PY 0.00000 1.11472 1.35092 0.09515 0.00000 9 5PZ 0.00000 -1.40862 -1.15687 -0.54153 0.00000 10 6D 0 0.00000 -0.01621 0.18948 0.39542 0.00000 11 6D+1 0.48182 0.00000 0.00000 0.00000 -0.24814 12 6D-1 0.00000 0.27675 0.07171 -0.10106 0.00000 13 6D+2 0.00000 0.14255 0.16162 -0.03037 0.00000 14 6D-2 -0.07227 0.00000 0.00000 0.00000 -0.17601 15 2 C 1S 0.00000 -0.00673 0.00836 -0.01387 0.00000 16 2S 0.00000 -0.18270 -0.20034 -0.40728 0.00000 17 3S 0.00000 1.08134 -0.48582 -0.33937 0.00000 18 4PX 0.16035 0.00000 0.00000 0.00000 -0.14418 19 4PY 0.00000 -0.10384 0.06298 -0.07851 0.00000 20 4PZ 0.00000 -0.02006 0.32967 0.15513 0.00000 21 5PX 0.46686 0.00000 0.00000 0.00000 -0.16632 22 5PY 0.00000 -1.11472 1.35092 -0.09515 0.00000 23 5PZ 0.00000 -1.40862 1.15687 -0.54153 0.00000 24 6D 0 0.00000 -0.01621 -0.18948 0.39542 0.00000 25 6D+1 -0.48182 0.00000 0.00000 0.00000 -0.24814 26 6D-1 0.00000 -0.27675 0.07171 0.10106 0.00000 27 6D+2 0.00000 0.14255 -0.16162 -0.03037 0.00000 28 6D-2 -0.07227 0.00000 0.00000 0.00000 0.17601 29 3 C 1S 0.00000 0.00673 0.00836 -0.01387 0.00000 30 2S 0.00000 0.18270 -0.20034 -0.40728 0.00000 31 3S 0.00000 -1.08134 -0.48582 -0.33937 0.00000 32 4PX 0.16035 0.00000 0.00000 0.00000 -0.14418 33 4PY 0.00000 -0.10384 -0.06298 0.07851 0.00000 34 4PZ 0.00000 -0.02006 -0.32967 -0.15513 0.00000 35 5PX 0.46686 0.00000 0.00000 0.00000 -0.16632 36 5PY 0.00000 -1.11472 -1.35092 0.09515 0.00000 37 5PZ 0.00000 -1.40862 -1.15687 0.54153 0.00000 38 6D 0 0.00000 0.01621 -0.18948 0.39542 0.00000 39 6D+1 0.48182 0.00000 0.00000 0.00000 0.24814 40 6D-1 0.00000 0.27675 0.07171 0.10106 0.00000 41 6D+2 0.00000 -0.14255 -0.16162 -0.03037 0.00000 42 6D-2 0.07227 0.00000 0.00000 0.00000 -0.17601 43 4 C 1S 0.00000 0.00673 -0.00836 -0.01387 0.00000 44 2S 0.00000 0.18270 0.20034 -0.40728 0.00000 45 3S 0.00000 -1.08134 0.48582 -0.33937 0.00000 46 4PX -0.16035 0.00000 0.00000 0.00000 -0.14418 47 4PY 0.00000 0.10384 -0.06298 -0.07851 0.00000 48 4PZ 0.00000 -0.02006 0.32967 -0.15513 0.00000 49 5PX -0.46686 0.00000 0.00000 0.00000 -0.16632 50 5PY 0.00000 1.11472 -1.35092 -0.09515 0.00000 51 5PZ 0.00000 -1.40862 1.15687 0.54153 0.00000 52 6D 0 0.00000 0.01621 0.18948 0.39542 0.00000 53 6D+1 -0.48182 0.00000 0.00000 0.00000 0.24814 54 6D-1 0.00000 -0.27675 0.07171 -0.10106 0.00000 55 6D+2 0.00000 -0.14255 0.16162 -0.03037 0.00000 56 6D-2 0.07227 0.00000 0.00000 0.00000 0.17601 57 5 N 1S 0.00000 -0.03994 0.00000 -0.01781 0.00000 58 2S 0.00000 -0.24503 0.00000 -0.65506 0.00000 59 3S 0.00000 2.43099 0.00000 1.40976 0.00000 60 4PX 0.00000 0.00000 0.00000 0.00000 -0.06200 61 4PY 0.00000 0.00000 0.25662 0.00000 0.00000 62 4PZ 0.00000 -0.23206 0.00000 -0.12541 0.00000 63 5PX 0.00000 0.00000 0.00000 0.00000 0.24494 64 5PY 0.00000 0.00000 0.62050 0.00000 0.00000 65 5PZ 0.00000 -0.02441 0.00000 -0.11082 0.00000 66 6D 0 0.00000 0.17371 0.00000 -0.23423 0.00000 67 6D+1 0.00000 0.00000 0.00000 0.00000 -0.12013 68 6D-1 0.00000 0.00000 0.02529 0.00000 0.00000 69 6D+2 0.00000 0.06255 0.00000 -0.02244 0.00000 70 6D-2 0.25234 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 0.03994 0.00000 -0.01781 0.00000 72 2S 0.00000 0.24503 0.00000 -0.65506 0.00000 73 3S 0.00000 -2.43099 0.00000 1.40976 0.00000 74 4PX 0.00000 0.00000 0.00000 0.00000 -0.06200 75 4PY 0.00000 0.00000 -0.25662 0.00000 0.00000 76 4PZ 0.00000 -0.23206 0.00000 0.12541 0.00000 77 5PX 0.00000 0.00000 0.00000 0.00000 0.24494 78 5PY 0.00000 0.00000 -0.62050 0.00000 0.00000 79 5PZ 0.00000 -0.02441 0.00000 0.11082 0.00000 80 6D 0 0.00000 -0.17371 0.00000 -0.23423 0.00000 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.12013 82 6D-1 0.00000 0.00000 0.02529 0.00000 0.00000 83 6D+2 0.00000 -0.06255 0.00000 -0.02244 0.00000 84 6D-2 -0.25234 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 -0.26448 -0.14145 0.19105 0.00000 86 2S 0.00000 0.00424 -0.15244 -0.01347 0.00000 87 3PX 0.27567 0.00000 0.00000 0.00000 0.55426 88 3PY 0.00000 -0.23099 -0.20108 0.01678 0.00000 89 3PZ 0.00000 0.36102 0.42342 0.10931 0.00000 90 8 H 1S 0.00000 -0.26448 0.14145 0.19105 0.00000 91 2S 0.00000 0.00424 0.15244 -0.01347 0.00000 92 3PX -0.27567 0.00000 0.00000 0.00000 0.55426 93 3PY 0.00000 0.23099 -0.20108 -0.01678 0.00000 94 3PZ 0.00000 0.36102 -0.42342 0.10931 0.00000 95 9 H 1S 0.00000 0.26448 0.14145 0.19105 0.00000 96 2S 0.00000 -0.00424 0.15244 -0.01347 0.00000 97 3PX -0.27567 0.00000 0.00000 0.00000 0.55426 98 3PY 0.00000 0.23099 0.20108 0.01678 0.00000 99 3PZ 0.00000 0.36102 0.42342 -0.10931 0.00000 100 10 H 1S 0.00000 0.26448 -0.14145 0.19105 0.00000 101 2S 0.00000 -0.00424 -0.15244 -0.01347 0.00000 102 3PX 0.27567 0.00000 0.00000 0.00000 0.55426 103 3PY 0.00000 -0.23099 0.20108 -0.01678 0.00000 104 3PZ 0.00000 0.36102 -0.42342 -0.10931 0.00000 76 77 78 79 80 (B1U)--V (B2U)--V (B2G)--V (B1G)--V (B1U)--V Eigenvalues -- 1.91577 1.91778 1.96183 1.97165 2.02626 1 1 C 1S 0.03471 -0.01936 0.00000 0.00000 0.02719 2 2S 0.41795 -0.41856 0.00000 0.00000 -0.02968 3 3S -2.94804 0.79153 0.00000 0.00000 -4.05778 4 4PX 0.00000 0.00000 -0.14104 -0.11845 0.00000 5 4PY 0.12800 0.05630 0.00000 0.00000 0.00268 6 4PZ -0.13919 0.02399 0.00000 0.00000 0.20422 7 5PX 0.00000 0.00000 -0.42979 -0.06845 0.00000 8 5PY 1.21555 -0.25398 0.00000 0.00000 1.96350 9 5PZ 0.52366 0.07074 0.00000 0.00000 1.68622 10 6D 0 0.00793 0.03456 0.00000 0.00000 -0.16530 11 6D+1 0.00000 0.00000 0.22955 -0.17480 0.00000 12 6D-1 -0.06520 0.26820 0.00000 0.00000 0.24232 13 6D+2 0.37711 -0.30590 0.00000 0.00000 0.00208 14 6D-2 0.00000 0.00000 -0.26519 -0.35590 0.00000 15 2 C 1S 0.03471 0.01936 0.00000 0.00000 0.02719 16 2S 0.41795 0.41856 0.00000 0.00000 -0.02968 17 3S -2.94804 -0.79153 0.00000 0.00000 -4.05778 18 4PX 0.00000 0.00000 -0.14104 0.11845 0.00000 19 4PY -0.12800 0.05630 0.00000 0.00000 -0.00268 20 4PZ -0.13919 -0.02399 0.00000 0.00000 0.20422 21 5PX 0.00000 0.00000 -0.42979 0.06845 0.00000 22 5PY -1.21555 -0.25398 0.00000 0.00000 -1.96350 23 5PZ 0.52366 -0.07074 0.00000 0.00000 1.68622 24 6D 0 0.00793 -0.03456 0.00000 0.00000 -0.16530 25 6D+1 0.00000 0.00000 0.22955 0.17480 0.00000 26 6D-1 0.06520 0.26820 0.00000 0.00000 -0.24232 27 6D+2 0.37711 0.30590 0.00000 0.00000 0.00208 28 6D-2 0.00000 0.00000 0.26519 -0.35590 0.00000 29 3 C 1S -0.03471 -0.01936 0.00000 0.00000 -0.02719 30 2S -0.41795 -0.41856 0.00000 0.00000 0.02968 31 3S 2.94804 0.79153 0.00000 0.00000 4.05778 32 4PX 0.00000 0.00000 0.14104 -0.11845 0.00000 33 4PY -0.12800 0.05630 0.00000 0.00000 -0.00268 34 4PZ -0.13919 -0.02399 0.00000 0.00000 0.20422 35 5PX 0.00000 0.00000 0.42979 -0.06845 0.00000 36 5PY -1.21555 -0.25398 0.00000 0.00000 -1.96350 37 5PZ 0.52366 -0.07074 0.00000 0.00000 1.68622 38 6D 0 -0.00793 0.03456 0.00000 0.00000 0.16530 39 6D+1 0.00000 0.00000 0.22955 0.17480 0.00000 40 6D-1 -0.06520 -0.26820 0.00000 0.00000 0.24232 41 6D+2 -0.37711 -0.30590 0.00000 0.00000 -0.00208 42 6D-2 0.00000 0.00000 0.26519 -0.35590 0.00000 43 4 C 1S -0.03471 0.01936 0.00000 0.00000 -0.02719 44 2S -0.41795 0.41856 0.00000 0.00000 0.02968 45 3S 2.94804 -0.79153 0.00000 0.00000 4.05778 46 4PX 0.00000 0.00000 0.14104 0.11845 0.00000 47 4PY 0.12800 0.05630 0.00000 0.00000 0.00268 48 4PZ -0.13919 0.02399 0.00000 0.00000 0.20422 49 5PX 0.00000 0.00000 0.42979 0.06845 0.00000 50 5PY 1.21555 -0.25398 0.00000 0.00000 1.96350 51 5PZ 0.52366 0.07074 0.00000 0.00000 1.68622 52 6D 0 -0.00793 -0.03456 0.00000 0.00000 0.16530 53 6D+1 0.00000 0.00000 0.22955 -0.17480 0.00000 54 6D-1 0.06520 -0.26820 0.00000 0.00000 -0.24232 55 6D+2 -0.37711 0.30590 0.00000 0.00000 -0.00208 56 6D-2 0.00000 0.00000 -0.26519 -0.35590 0.00000 57 5 N 1S -0.04689 0.00000 0.00000 0.00000 -0.04963 58 2S -0.79987 0.00000 0.00000 0.00000 -1.15514 59 3S 3.57192 0.00000 0.00000 0.00000 4.27783 60 4PX 0.00000 0.00000 -0.25919 0.00000 0.00000 61 4PY 0.00000 0.30872 0.00000 0.00000 0.00000 62 4PZ -0.28157 0.00000 0.00000 0.00000 0.19476 63 5PX 0.00000 0.00000 0.32744 0.00000 0.00000 64 5PY 0.00000 -0.61439 0.00000 0.00000 0.00000 65 5PZ -0.78294 0.00000 0.00000 0.00000 -1.72321 66 6D 0 -0.29118 0.00000 0.00000 0.00000 0.07001 67 6D+1 0.00000 0.00000 -0.27133 0.00000 0.00000 68 6D-1 0.00000 0.05666 0.00000 0.00000 0.00000 69 6D+2 0.11080 0.00000 0.00000 0.00000 0.16694 70 6D-2 0.00000 0.00000 0.00000 -0.07562 0.00000 71 6 N 1S 0.04689 0.00000 0.00000 0.00000 0.04963 72 2S 0.79987 0.00000 0.00000 0.00000 1.15514 73 3S -3.57192 0.00000 0.00000 0.00000 -4.27783 74 4PX 0.00000 0.00000 0.25919 0.00000 0.00000 75 4PY 0.00000 0.30872 0.00000 0.00000 0.00000 76 4PZ -0.28157 0.00000 0.00000 0.00000 0.19476 77 5PX 0.00000 0.00000 -0.32744 0.00000 0.00000 78 5PY 0.00000 -0.61439 0.00000 0.00000 0.00000 79 5PZ -0.78294 0.00000 0.00000 0.00000 -1.72321 80 6D 0 0.29118 0.00000 0.00000 0.00000 -0.07001 81 6D+1 0.00000 0.00000 -0.27133 0.00000 0.00000 82 6D-1 0.00000 -0.05666 0.00000 0.00000 0.00000 83 6D+2 -0.11080 0.00000 0.00000 0.00000 -0.16694 84 6D-2 0.00000 0.00000 0.00000 -0.07562 0.00000 85 7 H 1S 0.24509 -0.31256 0.00000 0.00000 -0.29355 86 2S -0.28105 0.14365 0.00000 0.00000 -0.51124 87 3PX 0.00000 0.00000 0.43371 0.54886 0.00000 88 3PY 0.09333 -0.25115 0.00000 0.00000 -0.01697 89 3PZ 0.03871 -0.04220 0.00000 0.00000 -0.28976 90 8 H 1S 0.24509 0.31256 0.00000 0.00000 -0.29355 91 2S -0.28105 -0.14365 0.00000 0.00000 -0.51124 92 3PX 0.00000 0.00000 0.43371 -0.54886 0.00000 93 3PY -0.09333 -0.25115 0.00000 0.00000 0.01697 94 3PZ 0.03871 0.04220 0.00000 0.00000 -0.28976 95 9 H 1S -0.24509 -0.31256 0.00000 0.00000 0.29355 96 2S 0.28105 0.14365 0.00000 0.00000 0.51124 97 3PX 0.00000 0.00000 -0.43371 0.54886 0.00000 98 3PY -0.09333 -0.25115 0.00000 0.00000 0.01697 99 3PZ 0.03871 0.04220 0.00000 0.00000 -0.28976 100 10 H 1S -0.24509 0.31256 0.00000 0.00000 0.29355 101 2S 0.28105 -0.14365 0.00000 0.00000 0.51124 102 3PX 0.00000 0.00000 -0.43371 -0.54886 0.00000 103 3PY 0.09333 -0.25115 0.00000 0.00000 -0.01697 104 3PZ 0.03871 -0.04220 0.00000 0.00000 -0.28976 81 82 83 84 85 (B2G)--V (B2U)--V (B1U)--V (AG)--V (B3G)--V Eigenvalues -- 2.10921 2.12410 2.20956 2.23138 2.26127 1 1 C 1S 0.00000 0.05795 -0.05030 -0.00446 -0.07259 2 2S 0.00000 0.52854 -0.09760 0.31482 -0.50546 3 3S 0.00000 -0.37199 2.52090 -0.31349 3.80673 4 4PX -0.08374 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00297 0.04701 -0.09164 -0.21987 6 4PZ 0.00000 -0.23833 -0.60537 0.03982 -0.42414 7 5PX 0.14501 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.83160 0.12629 0.16577 -1.19164 9 5PZ 0.00000 0.61731 -1.59431 -0.08795 -1.67066 10 6D 0 0.00000 -0.12741 0.71760 -0.22965 0.46630 11 6D+1 0.72101 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.31150 0.05277 -0.29785 0.14500 13 6D+2 0.00000 0.44089 -0.23190 -0.18667 -0.38562 14 6D-2 -0.04439 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 -0.05795 -0.05030 -0.00446 0.07259 16 2S 0.00000 -0.52854 -0.09760 0.31482 0.50546 17 3S 0.00000 0.37199 2.52090 -0.31349 -3.80673 18 4PX -0.08374 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00297 -0.04701 0.09164 -0.21987 20 4PZ 0.00000 0.23833 -0.60537 0.03982 0.42414 21 5PX 0.14501 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.83160 -0.12629 -0.16577 -1.19164 23 5PZ 0.00000 -0.61731 -1.59431 -0.08795 1.67066 24 6D 0 0.00000 0.12741 0.71760 -0.22965 -0.46630 25 6D+1 0.72101 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.31150 -0.05277 0.29785 0.14500 27 6D+2 0.00000 -0.44089 -0.23190 -0.18667 0.38562 28 6D-2 0.04439 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.00000 0.05795 0.05030 -0.00446 0.07259 30 2S 0.00000 0.52854 0.09760 0.31482 0.50546 31 3S 0.00000 -0.37199 -2.52090 -0.31349 -3.80673 32 4PX 0.08374 0.00000 0.00000 0.00000 0.00000 33 4PY 0.00000 0.00297 -0.04701 -0.09164 0.21987 34 4PZ 0.00000 0.23833 -0.60537 -0.03982 -0.42414 35 5PX -0.14501 0.00000 0.00000 0.00000 0.00000 36 5PY 0.00000 0.83160 -0.12629 0.16577 1.19164 37 5PZ 0.00000 -0.61731 -1.59431 0.08795 -1.67066 38 6D 0 0.00000 -0.12741 -0.71760 -0.22965 -0.46630 39 6D+1 0.72101 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00000 -0.31150 0.05277 0.29785 0.14500 41 6D+2 0.00000 0.44089 0.23190 -0.18667 0.38562 42 6D-2 0.04439 0.00000 0.00000 0.00000 0.00000 43 4 C 1S 0.00000 -0.05795 0.05030 -0.00446 -0.07259 44 2S 0.00000 -0.52854 0.09760 0.31482 -0.50546 45 3S 0.00000 0.37199 -2.52090 -0.31349 3.80673 46 4PX 0.08374 0.00000 0.00000 0.00000 0.00000 47 4PY 0.00000 0.00297 0.04701 0.09164 0.21987 48 4PZ 0.00000 -0.23833 -0.60537 -0.03982 0.42414 49 5PX -0.14501 0.00000 0.00000 0.00000 0.00000 50 5PY 0.00000 0.83160 0.12629 -0.16577 1.19164 51 5PZ 0.00000 0.61731 -1.59431 0.08795 1.67066 52 6D 0 0.00000 0.12741 -0.71760 -0.22965 0.46630 53 6D+1 0.72101 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.00000 -0.31150 -0.05277 -0.29785 0.14500 55 6D+2 0.00000 -0.44089 0.23190 -0.18667 -0.38562 56 6D-2 -0.04439 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.00000 0.00000 -0.01461 0.00408 0.00000 58 2S 0.00000 0.00000 -0.51905 -0.75036 0.00000 59 3S 0.00000 0.00000 0.89878 0.84681 0.00000 60 4PX -0.04796 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 0.58587 0.00000 0.00000 -0.15400 62 4PZ 0.00000 0.00000 -0.04733 0.35284 0.00000 63 5PX -0.37125 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00000 -0.29098 0.00000 0.00000 -0.33581 65 5PZ 0.00000 0.00000 0.06079 -0.24651 0.00000 66 6D 0 0.00000 0.00000 -0.07901 0.13620 0.00000 67 6D+1 0.16221 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 -0.08422 0.00000 0.00000 0.09990 69 6D+2 0.00000 0.00000 -0.09028 0.24613 0.00000 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 0.00000 0.01461 0.00408 0.00000 72 2S 0.00000 0.00000 0.51905 -0.75036 0.00000 73 3S 0.00000 0.00000 -0.89878 0.84681 0.00000 74 4PX 0.04796 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 0.58587 0.00000 0.00000 0.15400 76 4PZ 0.00000 0.00000 -0.04733 -0.35284 0.00000 77 5PX 0.37125 0.00000 0.00000 0.00000 0.00000 78 5PY 0.00000 -0.29098 0.00000 0.00000 0.33581 79 5PZ 0.00000 0.00000 0.06079 0.24651 0.00000 80 6D 0 0.00000 0.00000 0.07901 0.13620 0.00000 81 6D+1 0.16221 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.08422 0.00000 0.00000 0.09990 83 6D+2 0.00000 0.00000 0.09028 0.24613 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 -0.17578 -0.15740 0.01518 -0.06267 86 2S 0.00000 -0.34412 0.20284 -0.04759 0.61420 87 3PX -0.30290 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.03474 -0.07878 -0.07386 -0.27836 89 3PZ 0.00000 -0.19996 -0.01834 0.40471 -0.16425 90 8 H 1S 0.00000 0.17578 -0.15740 0.01518 0.06267 91 2S 0.00000 0.34412 0.20284 -0.04759 -0.61420 92 3PX -0.30290 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.03474 0.07878 0.07386 -0.27836 94 3PZ 0.00000 0.19996 -0.01834 0.40471 0.16425 95 9 H 1S 0.00000 -0.17578 0.15740 0.01518 0.06267 96 2S 0.00000 -0.34412 -0.20284 -0.04759 -0.61420 97 3PX 0.30290 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.03474 0.07878 -0.07386 0.27836 99 3PZ 0.00000 0.19996 -0.01834 -0.40471 -0.16425 100 10 H 1S 0.00000 0.17578 0.15740 0.01518 -0.06267 101 2S 0.00000 0.34412 -0.20284 -0.04759 0.61420 102 3PX 0.30290 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.03474 -0.07878 0.07386 0.27836 104 3PZ 0.00000 -0.19996 -0.01834 -0.40471 0.16425 86 87 88 89 90 (AU)--V (B2U)--V (B3U)--V (B3G)--V (AG)--V Eigenvalues -- 2.27814 2.34749 2.44763 2.47070 2.52761 1 1 C 1S 0.00000 0.03426 0.00000 -0.03862 -0.00323 2 2S 0.00000 0.21039 0.00000 0.50119 0.06792 3 3S 0.00000 -1.61213 0.00000 2.20401 -0.01951 4 4PX 0.01517 0.00000 0.07429 0.00000 0.00000 5 4PY 0.00000 0.08650 0.00000 0.10619 0.57224 6 4PZ 0.00000 -0.36216 0.00000 -0.22699 0.08854 7 5PX 0.00999 0.00000 0.11082 0.00000 0.00000 8 5PY 0.00000 0.52895 0.00000 -1.46012 0.43417 9 5PZ 0.00000 -0.56890 0.00000 0.48110 0.17056 10 6D 0 0.00000 -0.49634 0.00000 0.68636 0.07765 11 6D+1 -0.44282 0.00000 0.05733 0.00000 0.00000 12 6D-1 0.00000 -0.02218 0.00000 -0.29716 0.24418 13 6D+2 0.00000 0.03184 0.00000 -0.20087 0.06568 14 6D-2 -0.48402 0.00000 -0.34127 0.00000 0.00000 15 2 C 1S 0.00000 -0.03426 0.00000 0.03862 -0.00323 16 2S 0.00000 -0.21039 0.00000 -0.50119 0.06792 17 3S 0.00000 1.61213 0.00000 -2.20401 -0.01951 18 4PX -0.01517 0.00000 0.07429 0.00000 0.00000 19 4PY 0.00000 0.08650 0.00000 0.10619 -0.57224 20 4PZ 0.00000 0.36216 0.00000 0.22699 0.08854 21 5PX -0.00999 0.00000 0.11082 0.00000 0.00000 22 5PY 0.00000 0.52895 0.00000 -1.46012 -0.43417 23 5PZ 0.00000 0.56890 0.00000 -0.48110 0.17056 24 6D 0 0.00000 0.49634 0.00000 -0.68636 0.07765 25 6D+1 0.44282 0.00000 0.05733 0.00000 0.00000 26 6D-1 0.00000 -0.02218 0.00000 -0.29716 -0.24418 27 6D+2 0.00000 -0.03184 0.00000 0.20087 0.06568 28 6D-2 -0.48402 0.00000 0.34127 0.00000 0.00000 29 3 C 1S 0.00000 0.03426 0.00000 0.03862 -0.00323 30 2S 0.00000 0.21039 0.00000 -0.50119 0.06792 31 3S 0.00000 -1.61213 0.00000 -2.20401 -0.01951 32 4PX -0.01517 0.00000 0.07429 0.00000 0.00000 33 4PY 0.00000 0.08650 0.00000 -0.10619 0.57224 34 4PZ 0.00000 0.36216 0.00000 -0.22699 -0.08854 35 5PX -0.00999 0.00000 0.11082 0.00000 0.00000 36 5PY 0.00000 0.52895 0.00000 1.46012 0.43417 37 5PZ 0.00000 0.56890 0.00000 0.48110 -0.17056 38 6D 0 0.00000 -0.49634 0.00000 -0.68636 0.07765 39 6D+1 -0.44282 0.00000 -0.05733 0.00000 0.00000 40 6D-1 0.00000 0.02218 0.00000 -0.29716 -0.24418 41 6D+2 0.00000 0.03184 0.00000 0.20087 0.06568 42 6D-2 0.48402 0.00000 -0.34127 0.00000 0.00000 43 4 C 1S 0.00000 -0.03426 0.00000 -0.03862 -0.00323 44 2S 0.00000 -0.21039 0.00000 0.50119 0.06792 45 3S 0.00000 1.61213 0.00000 2.20401 -0.01951 46 4PX 0.01517 0.00000 0.07429 0.00000 0.00000 47 4PY 0.00000 0.08650 0.00000 -0.10619 -0.57224 48 4PZ 0.00000 -0.36216 0.00000 0.22699 -0.08854 49 5PX 0.00999 0.00000 0.11082 0.00000 0.00000 50 5PY 0.00000 0.52895 0.00000 1.46012 -0.43417 51 5PZ 0.00000 -0.56890 0.00000 -0.48110 -0.17056 52 6D 0 0.00000 0.49634 0.00000 0.68636 0.07765 53 6D+1 0.44282 0.00000 -0.05733 0.00000 0.00000 54 6D-1 0.00000 0.02218 0.00000 -0.29716 0.24418 55 6D+2 0.00000 -0.03184 0.00000 -0.20087 0.06568 56 6D-2 0.48402 0.00000 0.34127 0.00000 0.00000 57 5 N 1S 0.00000 0.00000 0.00000 0.00000 -0.03513 58 2S 0.00000 0.00000 0.00000 0.00000 -0.31777 59 3S 0.00000 0.00000 0.00000 0.00000 1.44176 60 4PX 0.00000 0.00000 0.02198 0.00000 0.00000 61 4PY 0.00000 -0.08083 0.00000 -0.22484 0.00000 62 4PZ 0.00000 0.00000 0.00000 0.00000 -0.09092 63 5PX 0.00000 0.00000 -0.40494 0.00000 0.00000 64 5PY 0.00000 1.62168 0.00000 -1.79240 0.00000 65 5PZ 0.00000 0.00000 0.00000 0.00000 -0.70263 66 6D 0 0.00000 0.00000 0.00000 0.00000 0.38261 67 6D+1 0.00000 0.00000 0.74745 0.00000 0.00000 68 6D-1 0.00000 -0.19901 0.00000 0.16473 0.00000 69 6D+2 0.00000 0.00000 0.00000 0.00000 -0.35270 70 6D-2 -0.03883 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 0.00000 0.00000 0.00000 -0.03513 72 2S 0.00000 0.00000 0.00000 0.00000 -0.31777 73 3S 0.00000 0.00000 0.00000 0.00000 1.44176 74 4PX 0.00000 0.00000 0.02198 0.00000 0.00000 75 4PY 0.00000 -0.08083 0.00000 0.22484 0.00000 76 4PZ 0.00000 0.00000 0.00000 0.00000 0.09092 77 5PX 0.00000 0.00000 -0.40494 0.00000 0.00000 78 5PY 0.00000 1.62168 0.00000 1.79240 0.00000 79 5PZ 0.00000 0.00000 0.00000 0.00000 0.70263 80 6D 0 0.00000 0.00000 0.00000 0.00000 0.38261 81 6D+1 0.00000 0.00000 -0.74745 0.00000 0.00000 82 6D-1 0.00000 0.19901 0.00000 0.16473 0.00000 83 6D+2 0.00000 0.00000 0.00000 0.00000 -0.35270 84 6D-2 0.03883 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 0.14931 0.00000 -0.07939 -0.44087 86 2S 0.00000 0.07403 0.00000 -0.03573 -0.32446 87 3PX 0.48653 0.00000 0.12457 0.00000 0.00000 88 3PY 0.00000 -0.31931 0.00000 0.44295 0.53307 89 3PZ 0.00000 0.36585 0.00000 0.00681 0.19953 90 8 H 1S 0.00000 -0.14931 0.00000 0.07939 -0.44087 91 2S 0.00000 -0.07403 0.00000 0.03573 -0.32446 92 3PX -0.48653 0.00000 0.12457 0.00000 0.00000 93 3PY 0.00000 -0.31931 0.00000 0.44295 -0.53307 94 3PZ 0.00000 -0.36585 0.00000 -0.00681 0.19953 95 9 H 1S 0.00000 0.14931 0.00000 0.07939 -0.44087 96 2S 0.00000 0.07403 0.00000 0.03573 -0.32446 97 3PX -0.48653 0.00000 0.12457 0.00000 0.00000 98 3PY 0.00000 -0.31931 0.00000 -0.44295 0.53307 99 3PZ 0.00000 -0.36585 0.00000 0.00681 -0.19953 100 10 H 1S 0.00000 -0.14931 0.00000 -0.07939 -0.44087 101 2S 0.00000 -0.07403 0.00000 -0.03573 -0.32446 102 3PX 0.48653 0.00000 0.12457 0.00000 0.00000 103 3PY 0.00000 -0.31931 0.00000 -0.44295 -0.53307 104 3PZ 0.00000 0.36585 0.00000 -0.00681 -0.19953 91 92 93 94 95 (B1U)--V (B1G)--V (B2G)--V (B2U)--V (B3G)--V Eigenvalues -- 2.53877 2.54889 2.69978 2.81791 2.85145 1 1 C 1S 0.00155 0.00000 0.00000 0.00224 -0.05603 2 2S 0.15242 0.00000 0.00000 -0.47737 -0.59164 3 3S -1.07487 0.00000 0.00000 -0.47077 1.90273 4 4PX 0.00000 -0.15778 0.06884 0.00000 0.00000 5 4PY 0.58048 0.00000 0.00000 -0.52835 0.41430 6 4PZ 0.10219 0.00000 0.00000 -0.26011 0.06548 7 5PX 0.00000 -0.08306 0.21589 0.00000 0.00000 8 5PY 0.55959 0.00000 0.00000 -0.37703 0.52714 9 5PZ 0.67657 0.00000 0.00000 -0.22026 -1.89844 10 6D 0 0.09674 0.00000 0.00000 0.16796 -0.22168 11 6D+1 0.00000 -0.22838 -0.07579 0.00000 0.00000 12 6D-1 0.18409 0.00000 0.00000 -0.39789 -0.19538 13 6D+2 -0.00779 0.00000 0.00000 0.35134 -0.45089 14 6D-2 0.00000 0.20040 -0.53875 0.00000 0.00000 15 2 C 1S 0.00155 0.00000 0.00000 -0.00224 0.05603 16 2S 0.15242 0.00000 0.00000 0.47737 0.59164 17 3S -1.07487 0.00000 0.00000 0.47077 -1.90273 18 4PX 0.00000 0.15778 0.06884 0.00000 0.00000 19 4PY -0.58048 0.00000 0.00000 -0.52835 0.41430 20 4PZ 0.10219 0.00000 0.00000 0.26011 -0.06548 21 5PX 0.00000 0.08306 0.21589 0.00000 0.00000 22 5PY -0.55959 0.00000 0.00000 -0.37703 0.52714 23 5PZ 0.67657 0.00000 0.00000 0.22026 1.89844 24 6D 0 0.09674 0.00000 0.00000 -0.16796 0.22168 25 6D+1 0.00000 0.22838 -0.07579 0.00000 0.00000 26 6D-1 -0.18409 0.00000 0.00000 -0.39789 -0.19538 27 6D+2 -0.00779 0.00000 0.00000 -0.35134 0.45089 28 6D-2 0.00000 0.20040 0.53875 0.00000 0.00000 29 3 C 1S -0.00155 0.00000 0.00000 0.00224 0.05603 30 2S -0.15242 0.00000 0.00000 -0.47737 0.59164 31 3S 1.07487 0.00000 0.00000 -0.47077 -1.90273 32 4PX 0.00000 -0.15778 -0.06884 0.00000 0.00000 33 4PY -0.58048 0.00000 0.00000 -0.52835 -0.41430 34 4PZ 0.10219 0.00000 0.00000 0.26011 0.06548 35 5PX 0.00000 -0.08306 -0.21589 0.00000 0.00000 36 5PY -0.55959 0.00000 0.00000 -0.37703 -0.52714 37 5PZ 0.67657 0.00000 0.00000 0.22026 -1.89844 38 6D 0 -0.09674 0.00000 0.00000 0.16796 0.22168 39 6D+1 0.00000 0.22838 -0.07579 0.00000 0.00000 40 6D-1 0.18409 0.00000 0.00000 0.39789 -0.19538 41 6D+2 0.00779 0.00000 0.00000 0.35134 0.45089 42 6D-2 0.00000 0.20040 0.53875 0.00000 0.00000 43 4 C 1S -0.00155 0.00000 0.00000 -0.00224 -0.05603 44 2S -0.15242 0.00000 0.00000 0.47737 -0.59164 45 3S 1.07487 0.00000 0.00000 0.47077 1.90273 46 4PX 0.00000 0.15778 -0.06884 0.00000 0.00000 47 4PY 0.58048 0.00000 0.00000 -0.52835 -0.41430 48 4PZ 0.10219 0.00000 0.00000 -0.26011 -0.06548 49 5PX 0.00000 0.08306 -0.21589 0.00000 0.00000 50 5PY 0.55959 0.00000 0.00000 -0.37703 -0.52714 51 5PZ 0.67657 0.00000 0.00000 -0.22026 1.89844 52 6D 0 -0.09674 0.00000 0.00000 -0.16796 -0.22168 53 6D+1 0.00000 -0.22838 -0.07579 0.00000 0.00000 54 6D-1 -0.18409 0.00000 0.00000 0.39789 -0.19538 55 6D+2 0.00779 0.00000 0.00000 -0.35134 -0.45089 56 6D-2 0.00000 0.20040 -0.53875 0.00000 0.00000 57 5 N 1S -0.03149 0.00000 0.00000 0.00000 0.00000 58 2S -0.43884 0.00000 0.00000 0.00000 0.00000 59 3S 1.54263 0.00000 0.00000 0.00000 0.00000 60 4PX 0.00000 0.00000 -0.03631 0.00000 0.00000 61 4PY 0.00000 0.00000 0.00000 -0.10149 -0.46784 62 4PZ 0.01492 0.00000 0.00000 0.00000 0.00000 63 5PX 0.00000 0.00000 -0.43733 0.00000 0.00000 64 5PY 0.00000 0.00000 0.00000 0.04705 1.63716 65 5PZ -0.85926 0.00000 0.00000 0.00000 0.00000 66 6D 0 0.36549 0.00000 0.00000 0.00000 0.00000 67 6D+1 0.00000 0.00000 0.69450 0.00000 0.00000 68 6D-1 0.00000 0.00000 0.00000 -0.10067 -0.35917 69 6D+2 -0.31987 0.00000 0.00000 0.00000 0.00000 70 6D-2 0.00000 0.80081 0.00000 0.00000 0.00000 71 6 N 1S 0.03149 0.00000 0.00000 0.00000 0.00000 72 2S 0.43884 0.00000 0.00000 0.00000 0.00000 73 3S -1.54263 0.00000 0.00000 0.00000 0.00000 74 4PX 0.00000 0.00000 0.03631 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 -0.10149 0.46784 76 4PZ 0.01492 0.00000 0.00000 0.00000 0.00000 77 5PX 0.00000 0.00000 0.43733 0.00000 0.00000 78 5PY 0.00000 0.00000 0.00000 0.04705 -1.63716 79 5PZ -0.85926 0.00000 0.00000 0.00000 0.00000 80 6D 0 -0.36549 0.00000 0.00000 0.00000 0.00000 81 6D+1 0.00000 0.00000 0.69450 0.00000 0.00000 82 6D-1 0.00000 0.00000 0.00000 0.10067 -0.35917 83 6D+2 0.31987 0.00000 0.00000 0.00000 0.00000 84 6D-2 0.00000 0.80081 0.00000 0.00000 0.00000 85 7 H 1S -0.40390 0.00000 0.00000 0.85586 -0.30781 86 2S -0.39577 0.00000 0.00000 0.38272 0.06313 87 3PX 0.00000 0.05798 0.24287 0.00000 0.00000 88 3PY 0.54765 0.00000 0.00000 -0.64771 0.02495 89 3PZ 0.18196 0.00000 0.00000 -0.48160 0.46983 90 8 H 1S -0.40390 0.00000 0.00000 -0.85586 0.30781 91 2S -0.39577 0.00000 0.00000 -0.38272 -0.06313 92 3PX 0.00000 -0.05798 0.24287 0.00000 0.00000 93 3PY -0.54765 0.00000 0.00000 -0.64771 0.02495 94 3PZ 0.18196 0.00000 0.00000 0.48160 -0.46983 95 9 H 1S 0.40390 0.00000 0.00000 0.85586 0.30781 96 2S 0.39577 0.00000 0.00000 0.38272 -0.06313 97 3PX 0.00000 0.05798 -0.24287 0.00000 0.00000 98 3PY -0.54765 0.00000 0.00000 -0.64771 -0.02495 99 3PZ 0.18196 0.00000 0.00000 0.48160 0.46983 100 10 H 1S 0.40390 0.00000 0.00000 -0.85586 -0.30781 101 2S 0.39577 0.00000 0.00000 -0.38272 0.06313 102 3PX 0.00000 -0.05798 -0.24287 0.00000 0.00000 103 3PY 0.54765 0.00000 0.00000 -0.64771 -0.02495 104 3PZ 0.18196 0.00000 0.00000 -0.48160 -0.46983 96 97 98 99 100 (AU)--V (B1U)--V (AG)--V (B2U)--V (AG)--V Eigenvalues -- 2.85629 2.87712 2.89885 3.13151 3.17666 1 1 C 1S 0.00000 -0.05405 0.00481 -0.00943 0.02725 2 2S 0.00000 0.00896 -0.51745 -0.50207 0.07390 3 3S 0.00000 2.90894 -0.96607 -0.55701 -0.54949 4 4PX -0.01598 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00686 -0.17801 0.48604 0.25872 6 4PZ 0.00000 0.34667 -0.33003 -0.08853 -0.34811 7 5PX 0.01764 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 -0.05557 0.10210 0.21483 0.23668 9 5PZ 0.00000 -0.94512 -0.15399 -0.39093 -0.16679 10 6D 0 0.00000 -0.23432 0.13019 0.24669 -0.45398 11 6D+1 -0.48911 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 -0.43950 -0.32412 0.25438 0.20808 13 6D+2 0.00000 -0.67086 0.38703 0.15213 -0.07925 14 6D-2 0.33311 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 -0.05405 0.00481 0.00943 0.02725 16 2S 0.00000 0.00896 -0.51745 0.50207 0.07390 17 3S 0.00000 2.90894 -0.96607 0.55701 -0.54949 18 4PX 0.01598 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 -0.00686 0.17801 0.48604 -0.25872 20 4PZ 0.00000 0.34667 -0.33003 0.08853 -0.34811 21 5PX -0.01764 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.05557 -0.10210 0.21483 -0.23668 23 5PZ 0.00000 -0.94512 -0.15399 0.39093 -0.16679 24 6D 0 0.00000 -0.23432 0.13019 -0.24669 -0.45398 25 6D+1 0.48911 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.43950 0.32412 0.25438 -0.20808 27 6D+2 0.00000 -0.67086 0.38703 -0.15213 -0.07925 28 6D-2 0.33311 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.00000 0.05405 0.00481 -0.00943 0.02725 30 2S 0.00000 -0.00896 -0.51745 -0.50207 0.07390 31 3S 0.00000 -2.90894 -0.96607 -0.55701 -0.54949 32 4PX 0.01598 0.00000 0.00000 0.00000 0.00000 33 4PY 0.00000 -0.00686 -0.17801 0.48604 0.25872 34 4PZ 0.00000 0.34667 0.33003 0.08853 0.34811 35 5PX -0.01764 0.00000 0.00000 0.00000 0.00000 36 5PY 0.00000 0.05557 0.10210 0.21483 0.23668 37 5PZ 0.00000 -0.94512 0.15399 0.39093 0.16679 38 6D 0 0.00000 0.23432 0.13019 0.24669 -0.45398 39 6D+1 -0.48911 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00000 -0.43950 0.32412 -0.25438 -0.20808 41 6D+2 0.00000 0.67086 0.38703 0.15213 -0.07925 42 6D-2 -0.33311 0.00000 0.00000 0.00000 0.00000 43 4 C 1S 0.00000 0.05405 0.00481 0.00943 0.02725 44 2S 0.00000 -0.00896 -0.51745 0.50207 0.07390 45 3S 0.00000 -2.90894 -0.96607 0.55701 -0.54949 46 4PX -0.01598 0.00000 0.00000 0.00000 0.00000 47 4PY 0.00000 0.00686 0.17801 0.48604 -0.25872 48 4PZ 0.00000 0.34667 0.33003 -0.08853 0.34811 49 5PX 0.01764 0.00000 0.00000 0.00000 0.00000 50 5PY 0.00000 -0.05557 -0.10210 0.21483 -0.23668 51 5PZ 0.00000 -0.94512 0.15399 -0.39093 0.16679 52 6D 0 0.00000 0.23432 0.13019 -0.24669 -0.45398 53 6D+1 0.48911 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.00000 0.43950 -0.32412 -0.25438 0.20808 55 6D+2 0.00000 0.67086 0.38703 -0.15213 -0.07925 56 6D-2 -0.33311 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.00000 0.03646 -0.05041 0.00000 -0.04038 58 2S 0.00000 -0.27371 -0.71779 0.00000 -0.34112 59 3S 0.00000 -1.45434 1.96611 0.00000 1.52027 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 0.00000 0.00000 0.13675 0.00000 62 4PZ 0.00000 0.34112 0.02406 0.00000 0.00011 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00000 0.00000 0.00000 1.19524 0.00000 65 5PZ 0.00000 0.85242 -0.84998 0.00000 -0.17263 66 6D 0 0.00000 -0.19987 0.43874 0.00000 -0.54909 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.00000 0.00000 -0.96650 0.00000 69 6D+2 0.00000 0.39866 -0.36109 0.00000 -0.68002 70 6D-2 0.80382 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 -0.03646 -0.05041 0.00000 -0.04038 72 2S 0.00000 0.27371 -0.71779 0.00000 -0.34112 73 3S 0.00000 1.45434 1.96611 0.00000 1.52027 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 0.13675 0.00000 76 4PZ 0.00000 0.34112 -0.02406 0.00000 -0.00011 77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 5PY 0.00000 0.00000 0.00000 1.19524 0.00000 79 5PZ 0.00000 0.85242 0.84998 0.00000 0.17263 80 6D 0 0.00000 0.19987 0.43874 0.00000 -0.54909 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.00000 0.00000 0.96650 0.00000 83 6D+2 0.00000 -0.39866 -0.36109 0.00000 -0.68002 84 6D-2 -0.80382 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 -0.43517 0.69002 -0.05564 -0.11807 86 2S 0.00000 -0.16730 0.21224 -0.03795 0.02201 87 3PX -0.01797 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.10738 -0.52118 0.15644 -0.07945 89 3PZ 0.00000 0.52621 -0.33163 -0.04617 0.26413 90 8 H 1S 0.00000 -0.43517 0.69002 0.05564 -0.11807 91 2S 0.00000 -0.16730 0.21224 0.03795 0.02201 92 3PX 0.01797 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 -0.10738 0.52118 0.15644 0.07945 94 3PZ 0.00000 0.52621 -0.33163 0.04617 0.26413 95 9 H 1S 0.00000 0.43517 0.69002 -0.05564 -0.11807 96 2S 0.00000 0.16730 0.21224 -0.03795 0.02201 97 3PX 0.01797 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 -0.10738 -0.52118 0.15644 -0.07945 99 3PZ 0.00000 0.52621 0.33163 0.04617 -0.26413 100 10 H 1S 0.00000 0.43517 0.69002 0.05564 -0.11807 101 2S 0.00000 0.16730 0.21224 0.03795 0.02201 102 3PX -0.01797 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.10738 0.52118 0.15644 0.07945 104 3PZ 0.00000 0.52621 0.33163 -0.04617 -0.26413 101 102 103 104 (B1U)--V (B3G)--V (B3G)--V (B1U)--V Eigenvalues -- 3.20414 3.23599 3.32525 3.77329 1 1 C 1S 0.01988 -0.03369 -0.02656 0.00292 2 2S -0.58007 0.05392 0.11043 -0.10175 3 3S -2.31451 1.36091 1.23726 0.23129 4 4PX 0.00000 0.00000 0.00000 0.00000 5 4PY 0.06776 -0.23386 0.40008 0.25539 6 4PZ -0.04839 0.47576 0.22636 0.20287 7 5PX 0.00000 0.00000 0.00000 0.00000 8 5PY 0.90985 -0.60329 0.12618 0.44549 9 5PZ 0.27971 0.16703 -0.23887 -0.13486 10 6D 0 -0.47652 -0.44882 -0.03525 -0.50156 11 6D+1 0.00000 0.00000 0.00000 0.00000 12 6D-1 -0.45903 -0.32789 1.12829 1.08378 13 6D+2 0.17228 -0.50918 -0.39637 -0.28288 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.01988 0.03369 0.02656 0.00292 16 2S -0.58007 -0.05392 -0.11043 -0.10175 17 3S -2.31451 -1.36091 -1.23726 0.23129 18 4PX 0.00000 0.00000 0.00000 0.00000 19 4PY -0.06776 -0.23386 0.40008 -0.25539 20 4PZ -0.04839 -0.47576 -0.22636 0.20287 21 5PX 0.00000 0.00000 0.00000 0.00000 22 5PY -0.90985 -0.60329 0.12618 -0.44549 23 5PZ 0.27971 -0.16703 0.23887 -0.13486 24 6D 0 -0.47652 0.44882 0.03525 -0.50156 25 6D+1 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.45903 -0.32789 1.12829 -1.08378 27 6D+2 0.17228 0.50918 0.39637 -0.28288 28 6D-2 0.00000 0.00000 0.00000 0.00000 29 3 C 1S -0.01988 0.03369 0.02656 -0.00292 30 2S 0.58007 -0.05392 -0.11043 0.10175 31 3S 2.31451 -1.36091 -1.23726 -0.23129 32 4PX 0.00000 0.00000 0.00000 0.00000 33 4PY -0.06776 0.23386 -0.40008 -0.25539 34 4PZ -0.04839 0.47576 0.22636 0.20287 35 5PX 0.00000 0.00000 0.00000 0.00000 36 5PY -0.90985 0.60329 -0.12618 -0.44549 37 5PZ 0.27971 0.16703 -0.23887 -0.13486 38 6D 0 0.47652 0.44882 0.03525 0.50156 39 6D+1 0.00000 0.00000 0.00000 0.00000 40 6D-1 -0.45903 -0.32789 1.12829 1.08378 41 6D+2 -0.17228 0.50918 0.39637 0.28288 42 6D-2 0.00000 0.00000 0.00000 0.00000 43 4 C 1S -0.01988 -0.03369 -0.02656 -0.00292 44 2S 0.58007 0.05392 0.11043 0.10175 45 3S 2.31451 1.36091 1.23726 -0.23129 46 4PX 0.00000 0.00000 0.00000 0.00000 47 4PY 0.06776 0.23386 -0.40008 0.25539 48 4PZ -0.04839 -0.47576 -0.22636 0.20287 49 5PX 0.00000 0.00000 0.00000 0.00000 50 5PY 0.90985 0.60329 -0.12618 0.44549 51 5PZ 0.27971 -0.16703 0.23887 -0.13486 52 6D 0 0.47652 -0.44882 -0.03525 0.50156 53 6D+1 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.45903 -0.32789 1.12829 -1.08378 55 6D+2 -0.17228 -0.50918 -0.39637 0.28288 56 6D-2 0.00000 0.00000 0.00000 0.00000 57 5 N 1S -0.07845 0.00000 0.00000 -0.00974 58 2S -1.11783 0.00000 0.00000 0.28270 59 3S 3.36716 0.00000 0.00000 0.80351 60 4PX 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 -0.32079 0.38927 0.00000 62 4PZ 0.12794 0.00000 0.00000 -0.07267 63 5PX 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00000 -1.15058 0.13611 0.00000 65 5PZ -1.00185 0.00000 0.00000 0.15944 66 6D 0 -0.03461 0.00000 0.00000 -0.77449 67 6D+1 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.95064 -0.08546 0.00000 69 6D+2 -0.57056 0.00000 0.00000 -0.56450 70 6D-2 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.07845 0.00000 0.00000 0.00974 72 2S 1.11783 0.00000 0.00000 -0.28270 73 3S -3.36716 0.00000 0.00000 -0.80351 74 4PX 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 0.32079 -0.38927 0.00000 76 4PZ 0.12794 0.00000 0.00000 -0.07267 77 5PX 0.00000 0.00000 0.00000 0.00000 78 5PY 0.00000 1.15058 -0.13611 0.00000 79 5PZ -1.00185 0.00000 0.00000 0.15944 80 6D 0 0.03461 0.00000 0.00000 0.77449 81 6D+1 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.95064 -0.08546 0.00000 83 6D+2 0.57056 0.00000 0.00000 0.56450 84 6D-2 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.46538 -0.18445 -1.04590 -0.79594 86 2S -0.02062 0.00099 -0.17390 -0.12926 87 3PX 0.00000 0.00000 0.00000 0.00000 88 3PY -0.51571 -0.02155 0.69468 0.36750 89 3PZ 0.02821 0.30544 0.22769 0.24444 90 8 H 1S 0.46538 0.18445 1.04590 -0.79594 91 2S -0.02062 -0.00099 0.17390 -0.12926 92 3PX 0.00000 0.00000 0.00000 0.00000 93 3PY 0.51571 -0.02155 0.69468 -0.36750 94 3PZ 0.02821 -0.30544 -0.22769 0.24444 95 9 H 1S -0.46538 0.18445 1.04590 0.79594 96 2S 0.02062 -0.00099 0.17390 0.12926 97 3PX 0.00000 0.00000 0.00000 0.00000 98 3PY 0.51571 0.02155 -0.69468 -0.36750 99 3PZ 0.02821 0.30544 0.22769 0.24444 100 10 H 1S -0.46538 -0.18445 -1.04590 0.79594 101 2S 0.02062 0.00099 -0.17390 0.12926 102 3PX 0.00000 0.00000 0.00000 0.00000 103 3PY -0.51571 0.02155 -0.69468 0.36750 104 3PZ 0.02821 -0.30544 -0.22769 0.24444 Beta Molecular Orbital Coefficients: 1 2 3 4 5 (B1U)--O (AG)--O (B2U)--O (AG)--O (B1U)--O Eigenvalues -- -15.59508 -15.59506 -11.28714 -11.28710 -11.28593 1 1 C 1S 0.00006 0.00006 0.49855 0.49852 0.49867 2 2S 0.00014 -0.00003 0.00892 0.00878 0.00908 3 3S 0.00390 0.00140 -0.00187 -0.00181 -0.00115 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY -0.00004 0.00007 -0.00023 -0.00029 -0.00026 6 4PZ -0.00008 0.00008 0.00011 0.00027 0.00012 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY -0.00273 -0.00080 0.00032 -0.00074 -0.00213 9 5PZ -0.00077 0.00014 0.00066 -0.00013 -0.00013 10 6D 0 0.00011 0.00003 0.00009 0.00001 0.00032 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00053 0.00029 -0.00005 -0.00009 -0.00010 13 6D+2 0.00020 0.00010 -0.00012 -0.00032 -0.00059 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00006 0.00006 -0.49855 0.49852 0.49867 16 2S 0.00014 -0.00003 -0.00892 0.00878 0.00908 17 3S 0.00390 0.00140 0.00187 -0.00181 -0.00115 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00004 -0.00007 -0.00023 0.00029 0.00026 20 4PZ -0.00008 0.00008 -0.00011 0.00027 0.00012 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00273 0.00080 0.00032 0.00074 0.00213 23 5PZ -0.00077 0.00014 -0.00066 -0.00013 -0.00013 24 6D 0 0.00011 0.00003 -0.00009 0.00001 0.00032 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 -0.00053 -0.00029 -0.00005 0.00009 0.00010 27 6D+2 0.00020 0.00010 0.00012 -0.00032 -0.00059 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S -0.00006 0.00006 0.49855 0.49852 -0.49867 30 2S -0.00014 -0.00003 0.00892 0.00878 -0.00908 31 3S -0.00390 0.00140 -0.00187 -0.00181 0.00115 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY 0.00004 0.00007 -0.00023 -0.00029 0.00026 34 4PZ -0.00008 -0.00008 -0.00011 -0.00027 0.00012 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY 0.00273 -0.00080 0.00032 -0.00074 0.00213 37 5PZ -0.00077 -0.00014 -0.00066 0.00013 -0.00013 38 6D 0 -0.00011 0.00003 0.00009 0.00001 -0.00032 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00053 -0.00029 0.00005 0.00009 -0.00010 41 6D+2 -0.00020 0.00010 -0.00012 -0.00032 0.00059 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S -0.00006 0.00006 -0.49855 0.49852 -0.49867 44 2S -0.00014 -0.00003 -0.00892 0.00878 -0.00908 45 3S -0.00390 0.00140 0.00187 -0.00181 0.00115 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY -0.00004 -0.00007 -0.00023 0.00029 -0.00026 48 4PZ -0.00008 -0.00008 0.00011 -0.00027 0.00012 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY -0.00273 0.00080 0.00032 0.00074 -0.00213 51 5PZ -0.00077 -0.00014 0.00066 0.00013 -0.00013 52 6D 0 -0.00011 0.00003 -0.00009 0.00001 -0.00032 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 -0.00053 0.00029 0.00005 -0.00009 0.00010 55 6D+2 -0.00020 0.00010 0.00012 -0.00032 0.00059 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.70525 0.70520 0.00000 -0.00024 -0.00021 58 2S 0.01248 0.01191 0.00000 0.00047 0.00079 59 3S -0.00829 -0.00556 0.00000 -0.00178 -0.00412 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 0.00000 0.00014 0.00000 0.00000 62 4PZ -0.00159 -0.00151 0.00000 -0.00006 -0.00001 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00000 0.00000 -0.00103 0.00000 0.00000 65 5PZ 0.00258 0.00176 0.00000 0.00106 0.00165 66 6D 0 0.00003 0.00003 0.00000 -0.00007 -0.00011 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.00000 0.00007 0.00000 0.00000 69 6D+2 -0.00027 -0.00024 0.00000 0.00033 0.00043 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S -0.70525 0.70520 0.00000 -0.00024 0.00021 72 2S -0.01248 0.01191 0.00000 0.00047 -0.00079 73 3S 0.00829 -0.00556 0.00000 -0.00178 0.00412 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00014 0.00000 0.00000 76 4PZ -0.00159 0.00151 0.00000 0.00006 -0.00001 77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 5PY 0.00000 0.00000 -0.00103 0.00000 0.00000 79 5PZ 0.00258 -0.00176 0.00000 -0.00106 0.00165 80 6D 0 -0.00003 0.00003 0.00000 -0.00007 0.00011 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.00000 -0.00007 0.00000 0.00000 83 6D+2 0.00027 -0.00024 0.00000 0.00033 -0.00043 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S -0.00002 -0.00013 -0.00029 -0.00012 -0.00009 86 2S 0.00067 0.00016 0.00036 0.00094 0.00109 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00019 0.00010 0.00016 0.00019 0.00033 89 3PZ -0.00007 -0.00006 -0.00001 0.00002 0.00016 90 8 H 1S -0.00002 -0.00013 0.00029 -0.00012 -0.00009 91 2S 0.00067 0.00016 -0.00036 0.00094 0.00109 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY -0.00019 -0.00010 0.00016 -0.00019 -0.00033 94 3PZ -0.00007 -0.00006 0.00001 0.00002 0.00016 95 9 H 1S 0.00002 -0.00013 -0.00029 -0.00012 0.00009 96 2S -0.00067 0.00016 0.00036 0.00094 -0.00109 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.00019 0.00010 0.00016 0.00019 -0.00033 99 3PZ -0.00007 0.00006 0.00001 -0.00002 0.00016 100 10 H 1S 0.00002 -0.00013 0.00029 -0.00012 0.00009 101 2S -0.00067 0.00016 -0.00036 0.00094 -0.00109 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00019 -0.00010 0.00016 -0.00019 0.00033 104 3PZ -0.00007 0.00006 -0.00001 -0.00002 0.00016 6 7 8 9 10 (B3G)--O (AG)--O (B1U)--O (B2U)--O (AG)--O Eigenvalues -- -11.28592 -1.30850 -1.22045 -1.05409 -0.90249 1 1 C 1S 0.49873 -0.07564 -0.05595 -0.10849 0.06816 2 2S 0.00935 0.15164 0.10810 0.21829 -0.14133 3 3S -0.00558 0.05786 0.04344 0.12743 -0.10454 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY -0.00018 -0.07741 -0.08073 -0.00172 -0.11295 6 4PZ 0.00011 -0.00447 0.07120 -0.05452 0.15772 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY -0.00020 -0.00555 -0.00127 -0.01277 -0.02812 9 5PZ 0.00311 -0.00699 0.00552 -0.03296 0.03940 10 6D 0 0.00032 0.00233 -0.01022 0.01466 -0.01563 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 -0.00002 -0.00894 -0.01814 -0.00482 -0.00801 13 6D+2 -0.00041 -0.00970 -0.01349 -0.00174 -0.00603 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S -0.49873 -0.07564 -0.05595 0.10849 0.06816 16 2S -0.00935 0.15164 0.10810 -0.21829 -0.14133 17 3S 0.00558 0.05786 0.04344 -0.12743 -0.10454 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY -0.00018 0.07741 0.08073 -0.00172 0.11295 20 4PZ -0.00011 -0.00447 0.07120 0.05452 0.15772 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY -0.00020 0.00555 0.00127 -0.01277 0.02812 23 5PZ -0.00311 -0.00699 0.00552 0.03296 0.03940 24 6D 0 -0.00032 0.00233 -0.01022 -0.01466 -0.01563 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 -0.00002 0.00894 0.01814 -0.00482 0.00801 27 6D+2 0.00041 -0.00970 -0.01349 0.00174 -0.00603 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S -0.49873 -0.07564 0.05595 -0.10849 0.06816 30 2S -0.00935 0.15164 -0.10810 0.21829 -0.14133 31 3S 0.00558 0.05786 -0.04344 0.12743 -0.10454 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY 0.00018 -0.07741 0.08073 -0.00172 -0.11295 34 4PZ 0.00011 0.00447 0.07120 0.05452 -0.15772 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY 0.00020 -0.00555 0.00127 -0.01277 -0.02812 37 5PZ 0.00311 0.00699 0.00552 0.03296 -0.03940 38 6D 0 -0.00032 0.00233 0.01022 0.01466 -0.01563 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 -0.00002 0.00894 -0.01814 0.00482 0.00801 41 6D+2 0.00041 -0.00970 0.01349 -0.00174 -0.00603 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S 0.49873 -0.07564 0.05595 0.10849 0.06816 44 2S 0.00935 0.15164 -0.10810 -0.21829 -0.14133 45 3S -0.00558 0.05786 -0.04344 -0.12743 -0.10454 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY 0.00018 0.07741 -0.08073 -0.00172 0.11295 48 4PZ -0.00011 0.00447 0.07120 -0.05452 -0.15772 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY 0.00020 0.00555 -0.00127 -0.01277 0.02812 51 5PZ -0.00311 0.00699 0.00552 -0.03296 -0.03940 52 6D 0 0.00032 0.00233 0.01022 -0.01466 -0.01563 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 -0.00002 -0.00894 0.01814 0.00482 -0.00801 55 6D+2 -0.00041 -0.00970 0.01349 0.00174 -0.00603 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.00000 -0.11068 -0.13343 0.00000 -0.08211 58 2S 0.00000 0.22605 0.27123 0.00000 0.18131 59 3S 0.00000 0.19970 0.26074 0.00000 0.18369 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00017 0.00000 0.00000 0.13346 0.00000 62 4PZ 0.00000 -0.08421 -0.07373 0.00000 0.01440 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY -0.00192 0.00000 0.00000 0.05921 0.00000 65 5PZ 0.00000 -0.03193 -0.03177 0.00000 0.01349 66 6D 0 0.00000 0.00392 0.00124 0.00000 -0.00407 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00018 0.00000 0.00000 -0.01817 0.00000 69 6D+2 0.00000 -0.00938 -0.01061 0.00000 -0.00363 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 -0.11068 0.13343 0.00000 -0.08211 72 2S 0.00000 0.22605 -0.27123 0.00000 0.18131 73 3S 0.00000 0.19970 -0.26074 0.00000 0.18369 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY -0.00017 0.00000 0.00000 0.13346 0.00000 76 4PZ 0.00000 0.08421 -0.07373 0.00000 -0.01440 77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 5PY 0.00192 0.00000 0.00000 0.05921 0.00000 79 5PZ 0.00000 0.03193 -0.03177 0.00000 -0.01349 80 6D 0 0.00000 0.00392 -0.00124 0.00000 -0.00407 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00018 0.00000 0.00000 0.01817 0.00000 83 6D+2 0.00000 -0.00938 0.01061 0.00000 -0.00363 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S -0.00028 0.03079 0.03045 0.09075 -0.08662 86 2S 0.00004 -0.00058 -0.00069 0.01484 -0.00811 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00032 -0.00607 -0.00735 -0.01042 0.00734 89 3PZ 0.00004 -0.00192 0.00038 -0.00809 0.00891 90 8 H 1S 0.00028 0.03079 0.03045 -0.09075 -0.08662 91 2S -0.00004 -0.00058 -0.00069 -0.01484 -0.00811 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00032 0.00607 0.00735 -0.01042 -0.00734 94 3PZ -0.00004 -0.00192 0.00038 0.00809 0.00891 95 9 H 1S 0.00028 0.03079 -0.03045 0.09075 -0.08662 96 2S -0.00004 -0.00058 0.00069 0.01484 -0.00811 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.00032 -0.00607 0.00735 -0.01042 0.00734 99 3PZ 0.00004 0.00192 0.00038 0.00809 -0.00891 100 10 H 1S -0.00028 0.03079 -0.03045 -0.09075 -0.08662 101 2S 0.00004 -0.00058 0.00069 -0.01484 -0.00811 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY -0.00032 0.00607 -0.00735 -0.01042 -0.00734 104 3PZ -0.00004 0.00192 0.00038 -0.00809 -0.00891 11 12 13 14 15 (B3G)--O (AG)--O (B2U)--O (B1U)--O (B2U)--O Eigenvalues -- -0.88781 -0.72631 -0.70201 -0.67648 -0.60892 1 1 C 1S -0.08278 -0.00571 0.00578 -0.04970 0.01550 2 2S 0.17082 0.00517 -0.00977 0.10692 -0.04247 3 3S 0.16589 0.02591 -0.02279 0.09975 -0.04366 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY -0.02488 0.15236 -0.14027 0.17213 0.19766 6 4PZ 0.11936 0.15567 0.23569 0.07056 0.17600 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY -0.02433 0.04972 -0.04066 0.06117 0.08772 9 5PZ -0.01631 0.04755 0.06078 0.02473 0.05640 10 6D 0 -0.00159 -0.00014 -0.00708 -0.00070 -0.01248 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 -0.01158 -0.00652 -0.01045 0.02080 0.00362 13 6D+2 -0.00749 0.00460 -0.00615 0.00369 -0.00597 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.08278 -0.00571 -0.00578 -0.04970 -0.01550 16 2S -0.17082 0.00517 0.00977 0.10692 0.04247 17 3S -0.16589 0.02591 0.02279 0.09975 0.04366 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY -0.02488 -0.15236 -0.14027 -0.17213 0.19766 20 4PZ -0.11936 0.15567 -0.23569 0.07056 -0.17600 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY -0.02433 -0.04972 -0.04066 -0.06117 0.08772 23 5PZ 0.01631 0.04755 -0.06078 0.02473 -0.05640 24 6D 0 0.00159 -0.00014 0.00708 -0.00070 0.01248 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 -0.01158 0.00652 -0.01045 -0.02080 0.00362 27 6D+2 0.00749 0.00460 0.00615 0.00369 0.00597 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.08278 -0.00571 0.00578 0.04970 0.01550 30 2S -0.17082 0.00517 -0.00977 -0.10692 -0.04247 31 3S -0.16589 0.02591 -0.02279 -0.09975 -0.04366 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY 0.02488 0.15236 -0.14027 -0.17213 0.19766 34 4PZ 0.11936 -0.15567 -0.23569 0.07056 -0.17600 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY 0.02433 0.04972 -0.04066 -0.06117 0.08772 37 5PZ -0.01631 -0.04755 -0.06078 0.02473 -0.05640 38 6D 0 0.00159 -0.00014 -0.00708 0.00070 -0.01248 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 -0.01158 0.00652 0.01045 0.02080 -0.00362 41 6D+2 0.00749 0.00460 -0.00615 -0.00369 -0.00597 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S -0.08278 -0.00571 -0.00578 0.04970 -0.01550 44 2S 0.17082 0.00517 0.00977 -0.10692 0.04247 45 3S 0.16589 0.02591 0.02279 -0.09975 0.04366 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY 0.02488 -0.15236 -0.14027 0.17213 0.19766 48 4PZ -0.11936 -0.15567 0.23569 0.07056 0.17600 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY 0.02433 -0.04972 -0.04066 0.06117 0.08772 51 5PZ 0.01631 -0.04755 0.06078 0.02473 0.05640 52 6D 0 -0.00159 -0.00014 0.00708 0.00070 0.01248 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 -0.01158 -0.00652 0.01045 -0.02080 -0.00362 55 6D+2 -0.00749 0.00460 0.00615 -0.00369 0.00597 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.00000 -0.03237 0.00000 0.03845 0.00000 58 2S 0.00000 0.07264 0.00000 -0.08422 0.00000 59 3S 0.00000 0.10999 0.00000 -0.09489 0.00000 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.23548 0.00000 0.28367 0.00000 -0.07876 62 4PZ 0.00000 0.16913 0.00000 0.06161 0.00000 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY 0.10235 0.00000 0.13064 0.00000 -0.02210 65 5PZ 0.00000 0.09424 0.00000 0.02277 0.00000 66 6D 0 0.00000 -0.01706 0.00000 -0.01046 0.00000 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 -0.02009 0.00000 -0.01808 0.00000 0.01578 69 6D+2 0.00000 -0.00487 0.00000 -0.00695 0.00000 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 -0.03237 0.00000 -0.03845 0.00000 72 2S 0.00000 0.07264 0.00000 0.08422 0.00000 73 3S 0.00000 0.10999 0.00000 0.09489 0.00000 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY -0.23548 0.00000 0.28367 0.00000 -0.07876 76 4PZ 0.00000 -0.16913 0.00000 0.06161 0.00000 77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 5PY -0.10235 0.00000 0.13064 0.00000 -0.02210 79 5PZ 0.00000 -0.09424 0.00000 0.02277 0.00000 80 6D 0 0.00000 -0.01706 0.00000 0.01046 0.00000 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 -0.02009 0.00000 0.01808 0.00000 -0.01578 83 6D+2 0.00000 -0.00487 0.00000 0.00695 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.11908 0.15735 -0.00926 0.21706 0.19386 86 2S 0.03008 0.03691 0.00132 0.05960 0.06256 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY -0.01286 -0.01247 -0.00063 -0.01399 -0.01218 89 3PZ -0.00538 -0.00732 0.00435 -0.01165 -0.00479 90 8 H 1S -0.11908 0.15735 0.00926 0.21706 -0.19386 91 2S -0.03008 0.03691 -0.00132 0.05960 -0.06256 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY -0.01286 0.01247 -0.00063 0.01399 -0.01218 94 3PZ 0.00538 -0.00732 -0.00435 -0.01165 0.00479 95 9 H 1S -0.11908 0.15735 -0.00926 -0.21706 0.19386 96 2S -0.03008 0.03691 0.00132 -0.05960 0.06256 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.01286 -0.01247 -0.00063 0.01399 -0.01218 99 3PZ -0.00538 0.00732 -0.00435 -0.01165 0.00479 100 10 H 1S 0.11908 0.15735 0.00926 -0.21706 -0.19386 101 2S 0.03008 0.03691 -0.00132 -0.05960 -0.06256 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.01286 0.01247 -0.00063 -0.01399 -0.01218 104 3PZ 0.00538 0.00732 0.00435 -0.01165 -0.00479 16 17 18 19 20 (B3U)--O (B3G)--O (B1U)--O (B2G)--O (AG)--O Eigenvalues -- -0.57240 -0.54851 -0.49872 -0.43268 -0.40920 1 1 C 1S 0.00000 0.00858 0.03724 0.00000 0.00048 2 2S 0.00000 -0.01062 -0.08547 0.00000 -0.00768 3 3S 0.00000 -0.02734 -0.08003 0.00000 0.04802 4 4PX 0.20756 0.00000 0.00000 0.15407 0.00000 5 4PY 0.00000 -0.22900 0.07202 0.00000 0.03173 6 4PZ 0.00000 0.00630 -0.01128 0.00000 -0.20879 7 5PX 0.11757 0.00000 0.00000 0.12548 0.00000 8 5PY 0.00000 -0.09272 -0.04178 0.00000 -0.02062 9 5PZ 0.00000 0.00552 0.04016 0.00000 -0.06734 10 6D 0 0.00000 0.00736 0.02120 0.00000 0.02410 11 6D+1 -0.00582 0.00000 0.00000 0.01937 0.00000 12 6D-1 0.00000 -0.03481 -0.00838 0.00000 -0.01076 13 6D+2 0.00000 0.00090 0.01383 0.00000 0.01584 14 6D-2 -0.01886 0.00000 0.00000 -0.02425 0.00000 15 2 C 1S 0.00000 -0.00858 0.03724 0.00000 0.00048 16 2S 0.00000 0.01062 -0.08547 0.00000 -0.00768 17 3S 0.00000 0.02734 -0.08003 0.00000 0.04802 18 4PX 0.20756 0.00000 0.00000 0.15407 0.00000 19 4PY 0.00000 -0.22900 -0.07202 0.00000 -0.03173 20 4PZ 0.00000 -0.00630 -0.01128 0.00000 -0.20879 21 5PX 0.11757 0.00000 0.00000 0.12548 0.00000 22 5PY 0.00000 -0.09272 0.04178 0.00000 0.02062 23 5PZ 0.00000 -0.00552 0.04016 0.00000 -0.06734 24 6D 0 0.00000 -0.00736 0.02120 0.00000 0.02410 25 6D+1 -0.00582 0.00000 0.00000 0.01937 0.00000 26 6D-1 0.00000 -0.03481 0.00838 0.00000 0.01076 27 6D+2 0.00000 -0.00090 0.01383 0.00000 0.01584 28 6D-2 0.01886 0.00000 0.00000 0.02425 0.00000 29 3 C 1S 0.00000 -0.00858 -0.03724 0.00000 0.00048 30 2S 0.00000 0.01062 0.08547 0.00000 -0.00768 31 3S 0.00000 0.02734 0.08003 0.00000 0.04802 32 4PX 0.20756 0.00000 0.00000 -0.15407 0.00000 33 4PY 0.00000 0.22900 -0.07202 0.00000 0.03173 34 4PZ 0.00000 0.00630 -0.01128 0.00000 0.20879 35 5PX 0.11757 0.00000 0.00000 -0.12548 0.00000 36 5PY 0.00000 0.09272 0.04178 0.00000 -0.02062 37 5PZ 0.00000 0.00552 0.04016 0.00000 0.06734 38 6D 0 0.00000 -0.00736 -0.02120 0.00000 0.02410 39 6D+1 0.00582 0.00000 0.00000 0.01937 0.00000 40 6D-1 0.00000 -0.03481 -0.00838 0.00000 0.01076 41 6D+2 0.00000 -0.00090 -0.01383 0.00000 0.01584 42 6D-2 -0.01886 0.00000 0.00000 0.02425 0.00000 43 4 C 1S 0.00000 0.00858 -0.03724 0.00000 0.00048 44 2S 0.00000 -0.01062 0.08547 0.00000 -0.00768 45 3S 0.00000 -0.02734 0.08003 0.00000 0.04802 46 4PX 0.20756 0.00000 0.00000 -0.15407 0.00000 47 4PY 0.00000 0.22900 0.07202 0.00000 -0.03173 48 4PZ 0.00000 -0.00630 -0.01128 0.00000 0.20879 49 5PX 0.11757 0.00000 0.00000 -0.12548 0.00000 50 5PY 0.00000 0.09272 -0.04178 0.00000 0.02062 51 5PZ 0.00000 -0.00552 0.04016 0.00000 0.06734 52 6D 0 0.00000 0.00736 -0.02120 0.00000 0.02410 53 6D+1 0.00582 0.00000 0.00000 0.01937 0.00000 54 6D-1 0.00000 -0.03481 0.00838 0.00000 -0.01076 55 6D+2 0.00000 0.00090 -0.01383 0.00000 0.01584 56 6D-2 0.01886 0.00000 0.00000 -0.02425 0.00000 57 5 N 1S 0.00000 0.00000 -0.05439 0.00000 -0.04203 58 2S 0.00000 0.00000 0.13315 0.00000 0.09728 59 3S 0.00000 0.00000 0.14403 0.00000 0.15503 60 4PX 0.24198 0.00000 0.00000 0.33597 0.00000 61 4PY 0.00000 0.23810 0.00000 0.00000 0.00000 62 4PZ 0.00000 0.00000 0.39075 0.00000 0.34129 63 5PX 0.15758 0.00000 0.00000 0.25140 0.00000 64 5PY 0.00000 0.11012 0.00000 0.00000 0.00000 65 5PZ 0.00000 0.00000 0.29489 0.00000 0.29505 66 6D 0 0.00000 0.00000 -0.01523 0.00000 -0.00664 67 6D+1 -0.02102 0.00000 0.00000 -0.02238 0.00000 68 6D-1 0.00000 -0.01964 0.00000 0.00000 0.00000 69 6D+2 0.00000 0.00000 0.00637 0.00000 0.01099 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 0.00000 0.05439 0.00000 -0.04203 72 2S 0.00000 0.00000 -0.13315 0.00000 0.09728 73 3S 0.00000 0.00000 -0.14403 0.00000 0.15503 74 4PX 0.24198 0.00000 0.00000 -0.33597 0.00000 75 4PY 0.00000 -0.23810 0.00000 0.00000 0.00000 76 4PZ 0.00000 0.00000 0.39075 0.00000 -0.34129 77 5PX 0.15758 0.00000 0.00000 -0.25140 0.00000 78 5PY 0.00000 -0.11012 0.00000 0.00000 0.00000 79 5PZ 0.00000 0.00000 0.29489 0.00000 -0.29505 80 6D 0 0.00000 0.00000 0.01523 0.00000 -0.00664 81 6D+1 0.02102 0.00000 0.00000 -0.02238 0.00000 82 6D-1 0.00000 -0.01964 0.00000 0.00000 0.00000 83 6D+2 0.00000 0.00000 -0.00637 0.00000 0.01099 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 -0.19743 -0.02033 0.00000 -0.11380 86 2S 0.00000 -0.08275 0.00910 0.00000 -0.05656 87 3PX 0.00680 0.00000 0.00000 0.00515 0.00000 88 3PY 0.00000 0.00777 0.00223 0.00000 0.00673 89 3PZ 0.00000 0.00887 -0.00297 0.00000 -0.00397 90 8 H 1S 0.00000 0.19743 -0.02033 0.00000 -0.11380 91 2S 0.00000 0.08275 0.00910 0.00000 -0.05656 92 3PX 0.00680 0.00000 0.00000 0.00515 0.00000 93 3PY 0.00000 0.00777 -0.00223 0.00000 -0.00673 94 3PZ 0.00000 -0.00887 -0.00297 0.00000 -0.00397 95 9 H 1S 0.00000 0.19743 0.02033 0.00000 -0.11380 96 2S 0.00000 0.08275 -0.00910 0.00000 -0.05656 97 3PX 0.00680 0.00000 0.00000 -0.00515 0.00000 98 3PY 0.00000 -0.00777 -0.00223 0.00000 0.00673 99 3PZ 0.00000 0.00887 -0.00297 0.00000 0.00397 100 10 H 1S 0.00000 -0.19743 0.02033 0.00000 -0.11380 101 2S 0.00000 -0.08275 -0.00910 0.00000 -0.05656 102 3PX 0.00680 0.00000 0.00000 -0.00515 0.00000 103 3PY 0.00000 -0.00777 0.00223 0.00000 -0.00673 104 3PZ 0.00000 -0.00887 -0.00297 0.00000 0.00397 21 22 23 24 25 (B1G)--O (B3U)--V (AU)--V (AG)--V (B2U)--V Eigenvalues -- -0.35778 0.09274 0.12167 0.19575 0.20894 1 1 C 1S 0.00000 0.00000 0.00000 0.04315 0.02636 2 2S 0.00000 0.00000 0.00000 -0.04543 -0.02484 3 3S 0.00000 0.00000 0.00000 -0.76403 -0.80531 4 4PX 0.28744 -0.16875 0.28626 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 -0.09066 -0.12819 6 4PZ 0.00000 0.00000 0.00000 -0.08366 -0.06361 7 5PX 0.22528 -0.23906 0.50604 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 -0.33962 -0.49429 9 5PZ 0.00000 0.00000 0.00000 -0.26603 -0.37134 10 6D 0 0.00000 0.00000 0.00000 -0.00437 0.00017 11 6D+1 -0.01890 0.03157 0.02448 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 -0.00054 -0.00290 13 6D+2 0.00000 0.00000 0.00000 0.00611 0.00891 14 6D-2 -0.00374 -0.02483 -0.00383 0.00000 0.00000 15 2 C 1S 0.00000 0.00000 0.00000 0.04315 -0.02636 16 2S 0.00000 0.00000 0.00000 -0.04543 0.02484 17 3S 0.00000 0.00000 0.00000 -0.76403 0.80531 18 4PX -0.28744 -0.16875 -0.28626 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00000 0.09066 -0.12819 20 4PZ 0.00000 0.00000 0.00000 -0.08366 0.06361 21 5PX -0.22528 -0.23906 -0.50604 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.33962 -0.49429 23 5PZ 0.00000 0.00000 0.00000 -0.26603 0.37134 24 6D 0 0.00000 0.00000 0.00000 -0.00437 -0.00017 25 6D+1 0.01890 0.03157 -0.02448 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00054 -0.00290 27 6D+2 0.00000 0.00000 0.00000 0.00611 -0.00891 28 6D-2 -0.00374 0.02483 -0.00383 0.00000 0.00000 29 3 C 1S 0.00000 0.00000 0.00000 0.04315 0.02636 30 2S 0.00000 0.00000 0.00000 -0.04543 -0.02484 31 3S 0.00000 0.00000 0.00000 -0.76403 -0.80531 32 4PX 0.28744 -0.16875 -0.28626 0.00000 0.00000 33 4PY 0.00000 0.00000 0.00000 -0.09066 -0.12819 34 4PZ 0.00000 0.00000 0.00000 0.08366 0.06361 35 5PX 0.22528 -0.23906 -0.50604 0.00000 0.00000 36 5PY 0.00000 0.00000 0.00000 -0.33962 -0.49429 37 5PZ 0.00000 0.00000 0.00000 0.26603 0.37134 38 6D 0 0.00000 0.00000 0.00000 -0.00437 0.00017 39 6D+1 0.01890 -0.03157 0.02448 0.00000 0.00000 40 6D-1 0.00000 0.00000 0.00000 0.00054 0.00290 41 6D+2 0.00000 0.00000 0.00000 0.00611 0.00891 42 6D-2 -0.00374 -0.02483 0.00383 0.00000 0.00000 43 4 C 1S 0.00000 0.00000 0.00000 0.04315 -0.02636 44 2S 0.00000 0.00000 0.00000 -0.04543 0.02484 45 3S 0.00000 0.00000 0.00000 -0.76403 0.80531 46 4PX -0.28744 -0.16875 0.28626 0.00000 0.00000 47 4PY 0.00000 0.00000 0.00000 0.09066 -0.12819 48 4PZ 0.00000 0.00000 0.00000 0.08366 -0.06361 49 5PX -0.22528 -0.23906 0.50604 0.00000 0.00000 50 5PY 0.00000 0.00000 0.00000 0.33962 -0.49429 51 5PZ 0.00000 0.00000 0.00000 0.26603 -0.37134 52 6D 0 0.00000 0.00000 0.00000 -0.00437 -0.00017 53 6D+1 -0.01890 -0.03157 -0.02448 0.00000 0.00000 54 6D-1 0.00000 0.00000 0.00000 -0.00054 0.00290 55 6D+2 0.00000 0.00000 0.00000 0.00611 -0.00891 56 6D-2 -0.00374 0.02483 0.00383 0.00000 0.00000 57 5 N 1S 0.00000 0.00000 0.00000 0.00093 0.00000 58 2S 0.00000 0.00000 0.00000 -0.00241 0.00000 59 3S 0.00000 0.00000 0.00000 0.00301 0.00000 60 4PX 0.00000 0.33256 0.00000 0.00000 0.00000 61 4PY 0.00000 0.00000 0.00000 0.00000 -0.00678 62 4PZ 0.00000 0.00000 0.00000 0.02525 0.00000 63 5PX 0.00000 0.46739 0.00000 0.00000 0.00000 64 5PY 0.00000 0.00000 0.00000 0.00000 0.10722 65 5PZ 0.00000 0.00000 0.00000 0.13007 0.00000 66 6D 0 0.00000 0.00000 0.00000 0.00767 0.00000 67 6D+1 0.00000 -0.00469 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00517 69 6D+2 0.00000 0.00000 0.00000 0.00949 0.00000 70 6D-2 0.02310 0.00000 0.03020 0.00000 0.00000 71 6 N 1S 0.00000 0.00000 0.00000 0.00093 0.00000 72 2S 0.00000 0.00000 0.00000 -0.00241 0.00000 73 3S 0.00000 0.00000 0.00000 0.00301 0.00000 74 4PX 0.00000 0.33256 0.00000 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 0.00000 -0.00678 76 4PZ 0.00000 0.00000 0.00000 -0.02525 0.00000 77 5PX 0.00000 0.46739 0.00000 0.00000 0.00000 78 5PY 0.00000 0.00000 0.00000 0.00000 0.10722 79 5PZ 0.00000 0.00000 0.00000 -0.13007 0.00000 80 6D 0 0.00000 0.00000 0.00000 0.00767 0.00000 81 6D+1 0.00000 0.00469 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00517 83 6D+2 0.00000 0.00000 0.00000 0.00949 0.00000 84 6D-2 0.02310 0.00000 -0.03020 0.00000 0.00000 85 7 H 1S 0.00000 0.00000 0.00000 0.01067 0.00762 86 2S 0.00000 0.00000 0.00000 1.03144 1.17239 87 3PX 0.01013 -0.00953 0.01501 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 -0.00991 -0.01573 89 3PZ 0.00000 0.00000 0.00000 -0.00818 -0.00780 90 8 H 1S 0.00000 0.00000 0.00000 0.01067 -0.00762 91 2S 0.00000 0.00000 0.00000 1.03144 -1.17239 92 3PX -0.01013 -0.00953 -0.01501 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00991 -0.01573 94 3PZ 0.00000 0.00000 0.00000 -0.00818 0.00780 95 9 H 1S 0.00000 0.00000 0.00000 0.01067 0.00762 96 2S 0.00000 0.00000 0.00000 1.03144 1.17239 97 3PX 0.01013 -0.00953 -0.01501 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 -0.00991 -0.01573 99 3PZ 0.00000 0.00000 0.00000 0.00818 0.00780 100 10 H 1S 0.00000 0.00000 0.00000 0.01067 -0.00762 101 2S 0.00000 0.00000 0.00000 1.03144 -1.17239 102 3PX -0.01013 -0.00953 0.01501 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00991 -0.01573 104 3PZ 0.00000 0.00000 0.00000 0.00818 -0.00780 26 27 28 29 30 (B1U)--V (B3G)--V (B2G)--V (AG)--V (B2U)--V Eigenvalues -- 0.24242 0.24715 0.33067 0.33207 0.43413 1 1 C 1S 0.04277 0.04273 0.00000 0.02593 -0.02546 2 2S -0.06295 -0.08090 0.00000 0.00499 0.01533 3 3S -0.42365 -0.52631 0.00000 -0.83836 1.33963 4 4PX 0.00000 0.00000 0.23327 0.00000 0.00000 5 4PY -0.08697 -0.08547 0.00000 0.06766 -0.05532 6 4PZ -0.05399 -0.02219 0.00000 -0.04294 -0.03472 7 5PX 0.00000 0.00000 0.65394 0.00000 0.00000 8 5PY -0.83325 -1.05655 0.00000 0.55823 -0.75794 9 5PZ -0.44424 -0.25067 0.00000 -0.48204 0.84235 10 6D 0 0.00416 0.01662 0.00000 0.00162 0.00650 11 6D+1 0.00000 0.00000 0.00708 0.00000 0.00000 12 6D-1 -0.01537 -0.01630 0.00000 -0.01211 0.02217 13 6D+2 -0.00645 -0.00005 0.00000 -0.00509 -0.01362 14 6D-2 0.00000 0.00000 0.02002 0.00000 0.00000 15 2 C 1S 0.04277 -0.04273 0.00000 0.02593 0.02546 16 2S -0.06295 0.08090 0.00000 0.00499 -0.01533 17 3S -0.42365 0.52631 0.00000 -0.83836 -1.33963 18 4PX 0.00000 0.00000 0.23327 0.00000 0.00000 19 4PY 0.08697 -0.08547 0.00000 -0.06766 -0.05532 20 4PZ -0.05399 0.02219 0.00000 -0.04294 0.03472 21 5PX 0.00000 0.00000 0.65394 0.00000 0.00000 22 5PY 0.83325 -1.05655 0.00000 -0.55823 -0.75794 23 5PZ -0.44424 0.25067 0.00000 -0.48204 -0.84235 24 6D 0 0.00416 -0.01662 0.00000 0.00162 -0.00650 25 6D+1 0.00000 0.00000 0.00708 0.00000 0.00000 26 6D-1 0.01537 -0.01630 0.00000 0.01211 0.02217 27 6D+2 -0.00645 0.00005 0.00000 -0.00509 0.01362 28 6D-2 0.00000 0.00000 -0.02002 0.00000 0.00000 29 3 C 1S -0.04277 -0.04273 0.00000 0.02593 -0.02546 30 2S 0.06295 0.08090 0.00000 0.00499 0.01533 31 3S 0.42365 0.52631 0.00000 -0.83836 1.33963 32 4PX 0.00000 0.00000 -0.23327 0.00000 0.00000 33 4PY 0.08697 0.08547 0.00000 0.06766 -0.05532 34 4PZ -0.05399 -0.02219 0.00000 0.04294 0.03472 35 5PX 0.00000 0.00000 -0.65394 0.00000 0.00000 36 5PY 0.83325 1.05655 0.00000 0.55823 -0.75794 37 5PZ -0.44424 -0.25067 0.00000 0.48204 -0.84235 38 6D 0 -0.00416 -0.01662 0.00000 0.00162 0.00650 39 6D+1 0.00000 0.00000 0.00708 0.00000 0.00000 40 6D-1 -0.01537 -0.01630 0.00000 0.01211 -0.02217 41 6D+2 0.00645 0.00005 0.00000 -0.00509 -0.01362 42 6D-2 0.00000 0.00000 -0.02002 0.00000 0.00000 43 4 C 1S -0.04277 0.04273 0.00000 0.02593 0.02546 44 2S 0.06295 -0.08090 0.00000 0.00499 -0.01533 45 3S 0.42365 -0.52631 0.00000 -0.83836 -1.33963 46 4PX 0.00000 0.00000 -0.23327 0.00000 0.00000 47 4PY -0.08697 0.08547 0.00000 -0.06766 -0.05532 48 4PZ -0.05399 0.02219 0.00000 0.04294 -0.03472 49 5PX 0.00000 0.00000 -0.65394 0.00000 0.00000 50 5PY -0.83325 1.05655 0.00000 -0.55823 -0.75794 51 5PZ -0.44424 0.25067 0.00000 0.48204 0.84235 52 6D 0 -0.00416 0.01662 0.00000 0.00162 -0.00650 53 6D+1 0.00000 0.00000 0.00708 0.00000 0.00000 54 6D-1 0.01537 -0.01630 0.00000 -0.01211 -0.02217 55 6D+2 0.00645 -0.00005 0.00000 -0.00509 0.01362 56 6D-2 0.00000 0.00000 0.02002 0.00000 0.00000 57 5 N 1S 0.00098 0.00000 0.00000 -0.09575 0.00000 58 2S 0.05466 0.00000 0.00000 0.08712 0.00000 59 3S -0.48121 0.00000 0.00000 1.74010 0.00000 60 4PX 0.00000 0.00000 -0.27565 0.00000 0.00000 61 4PY 0.00000 0.04690 0.00000 0.00000 -0.23481 62 4PZ -0.06000 0.00000 0.00000 -0.10231 0.00000 63 5PX 0.00000 0.00000 -0.55014 0.00000 0.00000 64 5PY 0.00000 -0.10109 0.00000 0.00000 -1.18704 65 5PZ 0.17569 0.00000 0.00000 -0.49445 0.00000 66 6D 0 0.00633 0.00000 0.00000 0.00538 0.00000 67 6D+1 0.00000 0.00000 0.00154 0.00000 0.00000 68 6D-1 0.00000 0.01203 0.00000 0.00000 0.02847 69 6D+2 0.01077 0.00000 0.00000 -0.01726 0.00000 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S -0.00098 0.00000 0.00000 -0.09575 0.00000 72 2S -0.05466 0.00000 0.00000 0.08712 0.00000 73 3S 0.48121 0.00000 0.00000 1.74010 0.00000 74 4PX 0.00000 0.00000 0.27565 0.00000 0.00000 75 4PY 0.00000 -0.04690 0.00000 0.00000 -0.23481 76 4PZ -0.06000 0.00000 0.00000 0.10231 0.00000 77 5PX 0.00000 0.00000 0.55014 0.00000 0.00000 78 5PY 0.00000 0.10109 0.00000 0.00000 -1.18704 79 5PZ 0.17569 0.00000 0.00000 0.49445 0.00000 80 6D 0 -0.00633 0.00000 0.00000 0.00538 0.00000 81 6D+1 0.00000 0.00000 0.00154 0.00000 0.00000 82 6D-1 0.00000 0.01203 0.00000 0.00000 -0.02847 83 6D+2 -0.01077 0.00000 0.00000 -0.01726 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.02410 0.01150 0.00000 -0.01225 0.09082 86 2S 1.38063 1.43171 0.00000 0.02120 -0.03864 87 3PX 0.00000 0.00000 0.02224 0.00000 0.00000 88 3PY -0.01034 -0.01184 0.00000 0.00279 0.00853 89 3PZ -0.00500 -0.00905 0.00000 -0.01685 0.02125 90 8 H 1S 0.02410 -0.01150 0.00000 -0.01225 -0.09082 91 2S 1.38063 -1.43171 0.00000 0.02120 0.03864 92 3PX 0.00000 0.00000 0.02224 0.00000 0.00000 93 3PY 0.01034 -0.01184 0.00000 -0.00279 0.00853 94 3PZ -0.00500 0.00905 0.00000 -0.01685 -0.02125 95 9 H 1S -0.02410 -0.01150 0.00000 -0.01225 0.09082 96 2S -1.38063 -1.43171 0.00000 0.02120 -0.03864 97 3PX 0.00000 0.00000 -0.02224 0.00000 0.00000 98 3PY 0.01034 0.01184 0.00000 0.00279 0.00853 99 3PZ -0.00500 -0.00905 0.00000 0.01685 -0.02125 100 10 H 1S -0.02410 0.01150 0.00000 -0.01225 -0.09082 101 2S -1.38063 1.43171 0.00000 0.02120 0.03864 102 3PX 0.00000 0.00000 -0.02224 0.00000 0.00000 103 3PY -0.01034 0.01184 0.00000 -0.00279 0.00853 104 3PZ -0.00500 0.00905 0.00000 0.01685 0.02125 31 32 33 34 35 (B1U)--V (B3G)--V (B1U)--V (B3G)--V (AG)--V Eigenvalues -- 0.45910 0.46370 0.57855 0.60784 0.63275 1 1 C 1S 0.02334 0.06936 -0.08007 0.07100 0.02149 2 2S -0.02475 -0.07413 -0.05342 -0.07933 0.20768 3 3S 0.13035 -2.21839 3.33607 -1.17234 -0.30963 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.05530 0.10240 0.11039 0.03206 -0.03881 6 4PZ -0.07922 0.10469 -0.24547 0.10208 -0.21442 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 1.22501 0.07848 -1.30689 2.05638 0.08736 9 5PZ -1.23916 2.50506 -1.94157 -1.31105 0.14702 10 6D 0 0.02111 -0.00062 -0.03766 0.05512 0.03996 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.02400 -0.01539 -0.02136 0.03327 0.12156 13 6D+2 -0.00026 -0.00175 -0.02187 -0.01366 -0.11828 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.02334 -0.06936 -0.08007 -0.07100 0.02149 16 2S -0.02475 0.07413 -0.05342 0.07933 0.20768 17 3S 0.13035 2.21839 3.33607 1.17234 -0.30963 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY -0.05530 0.10240 -0.11039 0.03206 0.03881 20 4PZ -0.07922 -0.10469 -0.24547 -0.10208 -0.21442 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY -1.22501 0.07848 1.30689 2.05638 -0.08736 23 5PZ -1.23916 -2.50506 -1.94157 1.31105 0.14702 24 6D 0 0.02111 0.00062 -0.03766 -0.05512 0.03996 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 -0.02400 -0.01539 0.02136 0.03327 -0.12156 27 6D+2 -0.00026 0.00175 -0.02187 0.01366 -0.11828 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S -0.02334 -0.06936 0.08007 -0.07100 0.02149 30 2S 0.02475 0.07413 0.05342 0.07933 0.20768 31 3S -0.13035 2.21839 -3.33607 1.17234 -0.30963 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY -0.05530 -0.10240 -0.11039 -0.03206 -0.03881 34 4PZ -0.07922 0.10469 -0.24547 0.10208 0.21442 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY -1.22501 -0.07848 1.30689 -2.05638 0.08736 37 5PZ -1.23916 2.50506 -1.94157 -1.31105 -0.14702 38 6D 0 -0.02111 0.00062 0.03766 -0.05512 0.03996 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.02400 -0.01539 -0.02136 0.03327 -0.12156 41 6D+2 0.00026 0.00175 0.02187 0.01366 -0.11828 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S -0.02334 0.06936 0.08007 0.07100 0.02149 44 2S 0.02475 -0.07413 0.05342 -0.07933 0.20768 45 3S -0.13035 -2.21839 -3.33607 -1.17234 -0.30963 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY 0.05530 -0.10240 0.11039 -0.03206 0.03881 48 4PZ -0.07922 -0.10469 -0.24547 -0.10208 0.21442 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY 1.22501 -0.07848 -1.30689 -2.05638 -0.08736 51 5PZ -1.23916 -2.50506 -1.94157 1.31105 -0.14702 52 6D 0 -0.02111 -0.00062 0.03766 0.05512 0.03996 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 -0.02400 -0.01539 0.02136 0.03327 0.12156 55 6D+2 0.00026 -0.00175 0.02187 -0.01366 -0.11828 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S -0.09979 0.00000 0.03099 0.00000 -0.02588 58 2S 0.06621 0.00000 0.02954 0.00000 0.03622 59 3S 2.51943 0.00000 -1.50799 0.00000 0.40612 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 0.02708 0.00000 0.26164 0.00000 62 4PZ 0.03724 0.00000 0.08211 0.00000 0.08576 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00000 -0.44807 0.00000 1.77688 0.00000 65 5PZ -0.40067 0.00000 1.00078 0.00000 -0.21409 66 6D 0 0.01183 0.00000 -0.00318 0.00000 0.03767 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.05020 0.00000 -0.02561 0.00000 69 6D+2 -0.01636 0.00000 0.06195 0.00000 -0.01627 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.09979 0.00000 -0.03099 0.00000 -0.02588 72 2S -0.06621 0.00000 -0.02954 0.00000 0.03622 73 3S -2.51943 0.00000 1.50799 0.00000 0.40612 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 -0.02708 0.00000 -0.26164 0.00000 76 4PZ 0.03724 0.00000 0.08211 0.00000 -0.08576 77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 5PY 0.00000 0.44807 0.00000 -1.77688 0.00000 79 5PZ -0.40067 0.00000 1.00078 0.00000 0.21409 80 6D 0 -0.01183 0.00000 0.00318 0.00000 0.03767 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.05020 0.00000 -0.02561 0.00000 83 6D+2 0.01636 0.00000 -0.06195 0.00000 -0.01627 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.12038 -0.00474 -0.06942 0.18721 0.38432 86 2S -0.04711 -0.79765 0.73981 -0.33774 -0.26372 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.01218 0.00140 0.01152 0.01427 0.07389 89 3PZ 0.00416 -0.00420 -0.03223 0.03526 0.05583 90 8 H 1S 0.12038 0.00474 -0.06942 -0.18721 0.38432 91 2S -0.04711 0.79765 0.73981 0.33774 -0.26372 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY -0.01218 0.00140 -0.01152 0.01427 -0.07389 94 3PZ 0.00416 0.00420 -0.03223 -0.03526 0.05583 95 9 H 1S -0.12038 0.00474 0.06942 -0.18721 0.38432 96 2S 0.04711 0.79765 -0.73981 0.33774 -0.26372 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.01218 -0.00140 -0.01152 -0.01427 0.07389 99 3PZ 0.00416 -0.00420 -0.03223 0.03526 -0.05583 100 10 H 1S -0.12038 -0.00474 0.06942 0.18721 0.38432 101 2S 0.04711 -0.79765 -0.73981 -0.33774 -0.26372 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.01218 -0.00140 0.01152 -0.01427 -0.07389 104 3PZ 0.00416 0.00420 -0.03223 -0.03526 -0.05583 36 37 38 39 40 (B2U)--V (B3U)--V (B2U)--V (B1G)--V (AG)--V Eigenvalues -- 0.64085 0.65510 0.70075 0.70309 0.70971 1 1 C 1S -0.00032 0.00000 -0.04287 0.00000 -0.01369 2 2S -0.16523 0.00000 -0.26400 0.00000 0.46791 3 3S 0.45057 0.00000 0.68336 0.00000 -0.33757 4 4PX 0.00000 0.48755 0.00000 -0.47578 0.00000 5 4PY 0.27750 0.00000 -0.01331 0.00000 -0.11090 6 4PZ -0.17823 0.00000 0.32429 0.00000 -0.14332 7 5PX 0.00000 -0.44071 0.00000 0.50547 0.00000 8 5PY -0.36550 0.00000 -0.34958 0.00000 0.10848 9 5PZ 0.46037 0.00000 -0.17992 0.00000 0.40377 10 6D 0 0.03409 0.00000 -0.06457 0.00000 0.09070 11 6D+1 0.00000 -0.05850 0.00000 0.07449 0.00000 12 6D-1 -0.12992 0.00000 -0.03055 0.00000 -0.06842 13 6D+2 0.01978 0.00000 0.10937 0.00000 0.05016 14 6D-2 0.00000 -0.00667 0.00000 0.05598 0.00000 15 2 C 1S 0.00032 0.00000 0.04287 0.00000 -0.01369 16 2S 0.16523 0.00000 0.26400 0.00000 0.46791 17 3S -0.45057 0.00000 -0.68336 0.00000 -0.33757 18 4PX 0.00000 0.48755 0.00000 0.47578 0.00000 19 4PY 0.27750 0.00000 -0.01331 0.00000 0.11090 20 4PZ 0.17823 0.00000 -0.32429 0.00000 -0.14332 21 5PX 0.00000 -0.44071 0.00000 -0.50547 0.00000 22 5PY -0.36550 0.00000 -0.34958 0.00000 -0.10848 23 5PZ -0.46037 0.00000 0.17992 0.00000 0.40377 24 6D 0 -0.03409 0.00000 0.06457 0.00000 0.09070 25 6D+1 0.00000 -0.05850 0.00000 -0.07449 0.00000 26 6D-1 -0.12992 0.00000 -0.03055 0.00000 0.06842 27 6D+2 -0.01978 0.00000 -0.10937 0.00000 0.05016 28 6D-2 0.00000 0.00667 0.00000 0.05598 0.00000 29 3 C 1S -0.00032 0.00000 -0.04287 0.00000 -0.01369 30 2S -0.16523 0.00000 -0.26400 0.00000 0.46791 31 3S 0.45057 0.00000 0.68336 0.00000 -0.33757 32 4PX 0.00000 0.48755 0.00000 -0.47578 0.00000 33 4PY 0.27750 0.00000 -0.01331 0.00000 -0.11090 34 4PZ 0.17823 0.00000 -0.32429 0.00000 0.14332 35 5PX 0.00000 -0.44071 0.00000 0.50547 0.00000 36 5PY -0.36550 0.00000 -0.34958 0.00000 0.10848 37 5PZ -0.46037 0.00000 0.17992 0.00000 -0.40377 38 6D 0 0.03409 0.00000 -0.06457 0.00000 0.09070 39 6D+1 0.00000 0.05850 0.00000 -0.07449 0.00000 40 6D-1 0.12992 0.00000 0.03055 0.00000 0.06842 41 6D+2 0.01978 0.00000 0.10937 0.00000 0.05016 42 6D-2 0.00000 -0.00667 0.00000 0.05598 0.00000 43 4 C 1S 0.00032 0.00000 0.04287 0.00000 -0.01369 44 2S 0.16523 0.00000 0.26400 0.00000 0.46791 45 3S -0.45057 0.00000 -0.68336 0.00000 -0.33757 46 4PX 0.00000 0.48755 0.00000 0.47578 0.00000 47 4PY 0.27750 0.00000 -0.01331 0.00000 0.11090 48 4PZ -0.17823 0.00000 0.32429 0.00000 0.14332 49 5PX 0.00000 -0.44071 0.00000 -0.50547 0.00000 50 5PY -0.36550 0.00000 -0.34958 0.00000 -0.10848 51 5PZ 0.46037 0.00000 -0.17992 0.00000 -0.40377 52 6D 0 -0.03409 0.00000 0.06457 0.00000 0.09070 53 6D+1 0.00000 0.05850 0.00000 0.07449 0.00000 54 6D-1 0.12992 0.00000 0.03055 0.00000 -0.06842 55 6D+2 -0.01978 0.00000 -0.10937 0.00000 0.05016 56 6D-2 0.00000 0.00667 0.00000 0.05598 0.00000 57 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00862 58 2S 0.00000 0.00000 0.00000 0.00000 0.03414 59 3S 0.00000 0.00000 0.00000 0.00000 -0.07316 60 4PX 0.00000 0.05539 0.00000 0.00000 0.00000 61 4PY 0.07888 0.00000 -0.19982 0.00000 0.00000 62 4PZ 0.00000 0.00000 0.00000 0.00000 -0.11768 63 5PX 0.00000 0.14546 0.00000 0.00000 0.00000 64 5PY -0.15572 0.00000 -0.45543 0.00000 0.00000 65 5PZ 0.00000 0.00000 0.00000 0.00000 -0.23757 66 6D 0 0.00000 0.00000 0.00000 0.00000 -0.01373 67 6D+1 0.00000 -0.02911 0.00000 0.00000 0.00000 68 6D-1 0.09121 0.00000 -0.01722 0.00000 0.00000 69 6D+2 0.00000 0.00000 0.00000 0.00000 -0.04383 70 6D-2 0.00000 0.00000 0.00000 -0.03849 0.00000 71 6 N 1S 0.00000 0.00000 0.00000 0.00000 0.00862 72 2S 0.00000 0.00000 0.00000 0.00000 0.03414 73 3S 0.00000 0.00000 0.00000 0.00000 -0.07316 74 4PX 0.00000 0.05539 0.00000 0.00000 0.00000 75 4PY 0.07888 0.00000 -0.19982 0.00000 0.00000 76 4PZ 0.00000 0.00000 0.00000 0.00000 0.11768 77 5PX 0.00000 0.14546 0.00000 0.00000 0.00000 78 5PY -0.15572 0.00000 -0.45543 0.00000 0.00000 79 5PZ 0.00000 0.00000 0.00000 0.00000 0.23757 80 6D 0 0.00000 0.00000 0.00000 0.00000 -0.01373 81 6D+1 0.00000 0.02911 0.00000 0.00000 0.00000 82 6D-1 -0.09121 0.00000 0.01722 0.00000 0.00000 83 6D+2 0.00000 0.00000 0.00000 0.00000 -0.04383 84 6D-2 0.00000 0.00000 0.00000 -0.03849 0.00000 85 7 H 1S -0.31998 0.00000 -0.27595 0.00000 -0.24075 86 2S 0.27769 0.00000 0.24597 0.00000 0.26035 87 3PX 0.00000 0.02130 0.00000 0.00346 0.00000 88 3PY -0.05370 0.00000 -0.05770 0.00000 -0.05297 89 3PZ -0.02979 0.00000 -0.03146 0.00000 -0.00075 90 8 H 1S 0.31998 0.00000 0.27595 0.00000 -0.24075 91 2S -0.27769 0.00000 -0.24597 0.00000 0.26035 92 3PX 0.00000 0.02130 0.00000 -0.00346 0.00000 93 3PY -0.05370 0.00000 -0.05770 0.00000 0.05297 94 3PZ 0.02979 0.00000 0.03146 0.00000 -0.00075 95 9 H 1S -0.31998 0.00000 -0.27595 0.00000 -0.24075 96 2S 0.27769 0.00000 0.24597 0.00000 0.26035 97 3PX 0.00000 0.02130 0.00000 0.00346 0.00000 98 3PY -0.05370 0.00000 -0.05770 0.00000 -0.05297 99 3PZ 0.02979 0.00000 0.03146 0.00000 0.00075 100 10 H 1S 0.31998 0.00000 0.27595 0.00000 -0.24075 101 2S -0.27769 0.00000 -0.24597 0.00000 0.26035 102 3PX 0.00000 0.02130 0.00000 -0.00346 0.00000 103 3PY -0.05370 0.00000 -0.05770 0.00000 0.05297 104 3PZ -0.02979 0.00000 -0.03146 0.00000 0.00075 41 42 43 44 45 (B2G)--V (AG)--V (B1U)--V (AU)--V (B3G)--V Eigenvalues -- 0.74989 0.77172 0.77838 0.80183 0.85822 1 1 C 1S 0.00000 -0.02836 0.04010 0.00000 0.01831 2 2S 0.00000 0.16868 -0.21282 0.00000 -0.00313 3 3S 0.00000 -0.56024 -0.98943 0.00000 -0.79750 4 4PX -0.51465 0.00000 0.00000 -0.52351 0.00000 5 4PY 0.00000 -0.26055 0.08687 0.00000 -0.46163 6 4PZ 0.00000 0.23083 -0.25406 0.00000 -0.10741 7 5PX 0.83137 0.00000 0.00000 0.92935 0.00000 8 5PY 0.00000 0.40092 -0.03525 0.00000 1.10394 9 5PZ 0.00000 -0.46690 1.53948 0.00000 1.51227 10 6D 0 0.00000 0.06114 -0.15948 0.00000 -0.07345 11 6D+1 -0.04775 0.00000 0.00000 -0.05051 0.00000 12 6D-1 0.00000 0.14690 0.05999 0.00000 0.05562 13 6D+2 0.00000 0.10926 -0.14861 0.00000 -0.04722 14 6D-2 0.03046 0.00000 0.00000 0.03344 0.00000 15 2 C 1S 0.00000 -0.02836 0.04010 0.00000 -0.01831 16 2S 0.00000 0.16868 -0.21282 0.00000 0.00313 17 3S 0.00000 -0.56024 -0.98943 0.00000 0.79750 18 4PX -0.51465 0.00000 0.00000 0.52351 0.00000 19 4PY 0.00000 0.26055 -0.08687 0.00000 -0.46163 20 4PZ 0.00000 0.23083 -0.25406 0.00000 0.10741 21 5PX 0.83137 0.00000 0.00000 -0.92935 0.00000 22 5PY 0.00000 -0.40092 0.03525 0.00000 1.10394 23 5PZ 0.00000 -0.46690 1.53948 0.00000 -1.51227 24 6D 0 0.00000 0.06114 -0.15948 0.00000 0.07345 25 6D+1 -0.04775 0.00000 0.00000 0.05051 0.00000 26 6D-1 0.00000 -0.14690 -0.05999 0.00000 0.05562 27 6D+2 0.00000 0.10926 -0.14861 0.00000 0.04722 28 6D-2 -0.03046 0.00000 0.00000 0.03344 0.00000 29 3 C 1S 0.00000 -0.02836 -0.04010 0.00000 -0.01831 30 2S 0.00000 0.16868 0.21282 0.00000 0.00313 31 3S 0.00000 -0.56024 0.98943 0.00000 0.79750 32 4PX 0.51465 0.00000 0.00000 0.52351 0.00000 33 4PY 0.00000 -0.26055 -0.08687 0.00000 0.46163 34 4PZ 0.00000 -0.23083 -0.25406 0.00000 -0.10741 35 5PX -0.83137 0.00000 0.00000 -0.92935 0.00000 36 5PY 0.00000 0.40092 0.03525 0.00000 -1.10394 37 5PZ 0.00000 0.46690 1.53948 0.00000 1.51227 38 6D 0 0.00000 0.06114 0.15948 0.00000 0.07345 39 6D+1 -0.04775 0.00000 0.00000 -0.05051 0.00000 40 6D-1 0.00000 -0.14690 0.05999 0.00000 0.05562 41 6D+2 0.00000 0.10926 0.14861 0.00000 0.04722 42 6D-2 -0.03046 0.00000 0.00000 -0.03344 0.00000 43 4 C 1S 0.00000 -0.02836 -0.04010 0.00000 0.01831 44 2S 0.00000 0.16868 0.21282 0.00000 -0.00313 45 3S 0.00000 -0.56024 0.98943 0.00000 -0.79750 46 4PX 0.51465 0.00000 0.00000 -0.52351 0.00000 47 4PY 0.00000 0.26055 0.08687 0.00000 0.46163 48 4PZ 0.00000 -0.23083 -0.25406 0.00000 0.10741 49 5PX -0.83137 0.00000 0.00000 0.92935 0.00000 50 5PY 0.00000 -0.40092 -0.03525 0.00000 -1.10394 51 5PZ 0.00000 0.46690 1.53948 0.00000 -1.51227 52 6D 0 0.00000 0.06114 0.15948 0.00000 -0.07345 53 6D+1 -0.04775 0.00000 0.00000 0.05051 0.00000 54 6D-1 0.00000 0.14690 -0.05999 0.00000 0.05562 55 6D+2 0.00000 0.10926 0.14861 0.00000 -0.04722 56 6D-2 0.03046 0.00000 0.00000 -0.03344 0.00000 57 5 N 1S 0.00000 0.01848 -0.01776 0.00000 0.00000 58 2S 0.00000 -0.19793 0.08652 0.00000 0.00000 59 3S 0.00000 1.13034 -0.58022 0.00000 0.00000 60 4PX -0.07802 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 0.00000 0.00000 0.00000 -0.08595 62 4PZ 0.00000 0.39590 -0.24872 0.00000 0.00000 63 5PX -0.15638 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00000 0.00000 0.00000 0.00000 -0.46324 65 5PZ 0.00000 -0.32831 -0.01450 0.00000 0.00000 66 6D 0 0.00000 -0.01313 0.03447 0.00000 0.00000 67 6D+1 0.05328 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.00000 0.00000 0.00000 -0.06283 69 6D+2 0.00000 -0.12083 0.07638 0.00000 0.00000 70 6D-2 0.00000 0.00000 0.00000 -0.04175 0.00000 71 6 N 1S 0.00000 0.01848 0.01776 0.00000 0.00000 72 2S 0.00000 -0.19793 -0.08652 0.00000 0.00000 73 3S 0.00000 1.13034 0.58022 0.00000 0.00000 74 4PX 0.07802 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 0.00000 0.08595 76 4PZ 0.00000 -0.39590 -0.24872 0.00000 0.00000 77 5PX 0.15638 0.00000 0.00000 0.00000 0.00000 78 5PY 0.00000 0.00000 0.00000 0.00000 0.46324 79 5PZ 0.00000 0.32831 -0.01450 0.00000 0.00000 80 6D 0 0.00000 -0.01313 -0.03447 0.00000 0.00000 81 6D+1 0.05328 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.00000 0.00000 0.00000 -0.06283 83 6D+2 0.00000 -0.12083 -0.07638 0.00000 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.04175 0.00000 85 7 H 1S 0.00000 -0.00108 0.24135 0.00000 0.19007 86 2S 0.00000 0.00447 -0.82074 0.00000 -1.20124 87 3PX -0.01762 0.00000 0.00000 0.00454 0.00000 88 3PY 0.00000 -0.00375 0.09914 0.00000 0.10708 89 3PZ 0.00000 0.00843 0.02977 0.00000 0.08909 90 8 H 1S 0.00000 -0.00108 0.24135 0.00000 -0.19007 91 2S 0.00000 0.00447 -0.82074 0.00000 1.20124 92 3PX -0.01762 0.00000 0.00000 -0.00454 0.00000 93 3PY 0.00000 0.00375 -0.09914 0.00000 0.10708 94 3PZ 0.00000 0.00843 0.02977 0.00000 -0.08909 95 9 H 1S 0.00000 -0.00108 -0.24135 0.00000 -0.19007 96 2S 0.00000 0.00447 0.82074 0.00000 1.20124 97 3PX 0.01762 0.00000 0.00000 -0.00454 0.00000 98 3PY 0.00000 -0.00375 -0.09914 0.00000 -0.10708 99 3PZ 0.00000 -0.00843 0.02977 0.00000 0.08909 100 10 H 1S 0.00000 -0.00108 -0.24135 0.00000 0.19007 101 2S 0.00000 0.00447 0.82074 0.00000 -1.20124 102 3PX 0.01762 0.00000 0.00000 0.00454 0.00000 103 3PY 0.00000 0.00375 0.09914 0.00000 -0.10708 104 3PZ 0.00000 -0.00843 0.02977 0.00000 -0.08909 46 47 48 49 50 (B2U)--V (B3G)--V (B1U)--V (AG)--V (B3U)--V Eigenvalues -- 0.91124 0.93816 0.95385 0.97819 1.07219 1 1 C 1S 0.00926 -0.00039 -0.03139 -0.01245 0.00000 2 2S -0.54782 -0.05550 0.17407 -0.43342 0.00000 3 3S 1.35126 -1.01657 -0.50665 1.43024 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.05313 5 4PY -0.27166 0.11374 -0.46544 -0.37284 0.00000 6 4PZ -0.18608 -0.49060 -0.23078 -0.11746 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 -0.00251 8 5PY 1.00691 1.16331 1.42010 0.68006 0.00000 9 5PZ 0.74889 0.68615 0.71958 0.47109 0.00000 10 6D 0 -0.03914 -0.15482 -0.09048 -0.05692 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.20309 12 6D-1 0.08795 -0.05016 0.09046 0.10065 0.00000 13 6D+2 -0.00912 -0.01164 0.02045 -0.08966 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.28910 15 2 C 1S -0.00926 0.00039 -0.03139 -0.01245 0.00000 16 2S 0.54782 0.05550 0.17407 -0.43342 0.00000 17 3S -1.35126 1.01657 -0.50665 1.43024 0.00000 18 4PX 0.00000 0.00000 0.00000 0.00000 0.05313 19 4PY -0.27166 0.11374 0.46544 0.37284 0.00000 20 4PZ 0.18608 0.49060 -0.23078 -0.11746 0.00000 21 5PX 0.00000 0.00000 0.00000 0.00000 -0.00251 22 5PY 1.00691 1.16331 -1.42010 -0.68006 0.00000 23 5PZ -0.74889 -0.68615 0.71958 0.47109 0.00000 24 6D 0 0.03914 0.15482 -0.09048 -0.05692 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.20309 26 6D-1 0.08795 -0.05016 -0.09046 -0.10065 0.00000 27 6D+2 0.00912 0.01164 0.02045 -0.08966 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 -0.28910 29 3 C 1S 0.00926 0.00039 0.03139 -0.01245 0.00000 30 2S -0.54782 0.05550 -0.17407 -0.43342 0.00000 31 3S 1.35126 1.01657 0.50665 1.43024 0.00000 32 4PX 0.00000 0.00000 0.00000 0.00000 0.05313 33 4PY -0.27166 -0.11374 0.46544 -0.37284 0.00000 34 4PZ 0.18608 -0.49060 -0.23078 0.11746 0.00000 35 5PX 0.00000 0.00000 0.00000 0.00000 -0.00251 36 5PY 1.00691 -1.16331 -1.42010 0.68006 0.00000 37 5PZ -0.74889 0.68615 0.71958 -0.47109 0.00000 38 6D 0 -0.03914 0.15482 0.09048 -0.05692 0.00000 39 6D+1 0.00000 0.00000 0.00000 0.00000 -0.20309 40 6D-1 -0.08795 -0.05016 0.09046 -0.10065 0.00000 41 6D+2 -0.00912 0.01164 -0.02045 -0.08966 0.00000 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.28910 43 4 C 1S -0.00926 -0.00039 0.03139 -0.01245 0.00000 44 2S 0.54782 -0.05550 -0.17407 -0.43342 0.00000 45 3S -1.35126 -1.01657 0.50665 1.43024 0.00000 46 4PX 0.00000 0.00000 0.00000 0.00000 0.05313 47 4PY -0.27166 -0.11374 -0.46544 0.37284 0.00000 48 4PZ -0.18608 0.49060 -0.23078 0.11746 0.00000 49 5PX 0.00000 0.00000 0.00000 0.00000 -0.00251 50 5PY 1.00691 -1.16331 1.42010 -0.68006 0.00000 51 5PZ 0.74889 -0.68615 0.71958 -0.47109 0.00000 52 6D 0 0.03914 -0.15482 0.09048 -0.05692 0.00000 53 6D+1 0.00000 0.00000 0.00000 0.00000 -0.20309 54 6D-1 -0.08795 -0.05016 -0.09046 0.10065 0.00000 55 6D+2 0.00912 -0.01164 -0.02045 -0.08966 0.00000 56 6D-2 0.00000 0.00000 0.00000 0.00000 -0.28910 57 5 N 1S 0.00000 0.00000 0.02874 0.01861 0.00000 58 2S 0.00000 0.00000 -0.23753 -0.09029 0.00000 59 3S 0.00000 0.00000 1.10359 -0.15501 0.00000 60 4PX 0.00000 0.00000 0.00000 0.00000 0.18560 61 4PY -0.00374 0.23456 0.00000 0.00000 0.00000 62 4PZ 0.00000 0.00000 0.23046 -0.17719 0.00000 63 5PX 0.00000 0.00000 0.00000 0.00000 -0.06857 64 5PY -0.10369 0.62730 0.00000 0.00000 0.00000 65 5PZ 0.00000 0.00000 -0.26687 0.19184 0.00000 66 6D 0 0.00000 0.00000 0.05907 0.01927 0.00000 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.07568 68 6D-1 0.00849 0.05165 0.00000 0.00000 0.00000 69 6D+2 0.00000 0.00000 -0.06909 -0.00895 0.00000 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 0.00000 -0.02874 0.01861 0.00000 72 2S 0.00000 0.00000 0.23753 -0.09029 0.00000 73 3S 0.00000 0.00000 -1.10359 -0.15501 0.00000 74 4PX 0.00000 0.00000 0.00000 0.00000 0.18560 75 4PY -0.00374 -0.23456 0.00000 0.00000 0.00000 76 4PZ 0.00000 0.00000 0.23046 0.17719 0.00000 77 5PX 0.00000 0.00000 0.00000 0.00000 -0.06857 78 5PY -0.10369 -0.62730 0.00000 0.00000 0.00000 79 5PZ 0.00000 0.00000 -0.26687 -0.19184 0.00000 80 6D 0 0.00000 0.00000 -0.05907 0.01927 0.00000 81 6D+1 0.00000 0.00000 0.00000 0.00000 -0.07568 82 6D-1 -0.00849 0.05165 0.00000 0.00000 0.00000 83 6D+2 0.00000 0.00000 0.06909 -0.00895 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S -0.16667 -0.13689 -0.07329 -0.15304 0.00000 86 2S -1.14470 -0.59280 -0.85541 -0.95417 0.00000 87 3PX 0.00000 0.00000 0.00000 0.00000 0.14606 88 3PY 0.12371 0.05333 0.07443 0.13302 0.00000 89 3PZ 0.05012 -0.05858 0.06557 0.06731 0.00000 90 8 H 1S 0.16667 0.13689 -0.07329 -0.15304 0.00000 91 2S 1.14470 0.59280 -0.85541 -0.95417 0.00000 92 3PX 0.00000 0.00000 0.00000 0.00000 0.14606 93 3PY 0.12371 0.05333 -0.07443 -0.13302 0.00000 94 3PZ -0.05012 0.05858 0.06557 0.06731 0.00000 95 9 H 1S -0.16667 0.13689 0.07329 -0.15304 0.00000 96 2S -1.14470 0.59280 0.85541 -0.95417 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.14606 98 3PY 0.12371 -0.05333 -0.07443 0.13302 0.00000 99 3PZ -0.05012 -0.05858 0.06557 -0.06731 0.00000 100 10 H 1S 0.16667 -0.13689 0.07329 -0.15304 0.00000 101 2S 1.14470 -0.59280 0.85541 -0.95417 0.00000 102 3PX 0.00000 0.00000 0.00000 0.00000 0.14606 103 3PY 0.12371 -0.05333 0.07443 -0.13302 0.00000 104 3PZ 0.05012 0.05858 0.06557 -0.06731 0.00000 51 52 53 54 55 (B1U)--V (AG)--V (B3U)--V (B1U)--V (B2U)--V Eigenvalues -- 1.07381 1.07693 1.10380 1.10956 1.14433 1 1 C 1S -0.01005 0.00189 0.00000 -0.01713 -0.00439 2 2S -0.65779 0.39460 0.00000 -0.37972 0.38163 3 3S 0.89979 -0.47779 0.00000 4.45496 -1.58400 4 4PX 0.00000 0.00000 0.05414 0.00000 0.00000 5 4PY 0.04072 -0.07681 0.00000 -0.20494 -0.09671 6 4PZ -0.10401 0.21925 0.00000 0.29155 -0.02635 7 5PX 0.00000 0.00000 -0.27334 0.00000 0.00000 8 5PY 0.37640 -0.35454 0.00000 -1.75607 1.14956 9 5PZ 0.31072 -0.63807 0.00000 -2.74077 -0.33486 10 6D 0 0.09659 -0.04134 0.00000 0.14445 0.09028 11 6D+1 0.00000 0.00000 0.00570 0.00000 0.00000 12 6D-1 -0.03418 0.02900 0.00000 0.09380 0.18773 13 6D+2 0.12874 -0.16677 0.00000 -0.09490 0.06168 14 6D-2 0.00000 0.00000 0.11289 0.00000 0.00000 15 2 C 1S -0.01005 0.00189 0.00000 -0.01713 0.00439 16 2S -0.65779 0.39460 0.00000 -0.37972 -0.38163 17 3S 0.89979 -0.47779 0.00000 4.45496 1.58400 18 4PX 0.00000 0.00000 0.05414 0.00000 0.00000 19 4PY -0.04072 0.07681 0.00000 0.20494 -0.09671 20 4PZ -0.10401 0.21925 0.00000 0.29155 0.02635 21 5PX 0.00000 0.00000 -0.27334 0.00000 0.00000 22 5PY -0.37640 0.35454 0.00000 1.75607 1.14956 23 5PZ 0.31072 -0.63807 0.00000 -2.74077 0.33486 24 6D 0 0.09659 -0.04134 0.00000 0.14445 -0.09028 25 6D+1 0.00000 0.00000 0.00570 0.00000 0.00000 26 6D-1 0.03418 -0.02900 0.00000 -0.09380 0.18773 27 6D+2 0.12874 -0.16677 0.00000 -0.09490 -0.06168 28 6D-2 0.00000 0.00000 -0.11289 0.00000 0.00000 29 3 C 1S 0.01005 0.00189 0.00000 0.01713 -0.00439 30 2S 0.65779 0.39460 0.00000 0.37972 0.38163 31 3S -0.89979 -0.47779 0.00000 -4.45496 -1.58400 32 4PX 0.00000 0.00000 0.05414 0.00000 0.00000 33 4PY -0.04072 -0.07681 0.00000 0.20494 -0.09671 34 4PZ -0.10401 -0.21925 0.00000 0.29155 0.02635 35 5PX 0.00000 0.00000 -0.27334 0.00000 0.00000 36 5PY -0.37640 -0.35454 0.00000 1.75607 1.14956 37 5PZ 0.31072 0.63807 0.00000 -2.74077 0.33486 38 6D 0 -0.09659 -0.04134 0.00000 -0.14445 0.09028 39 6D+1 0.00000 0.00000 -0.00570 0.00000 0.00000 40 6D-1 -0.03418 -0.02900 0.00000 0.09380 -0.18773 41 6D+2 -0.12874 -0.16677 0.00000 0.09490 0.06168 42 6D-2 0.00000 0.00000 0.11289 0.00000 0.00000 43 4 C 1S 0.01005 0.00189 0.00000 0.01713 0.00439 44 2S 0.65779 0.39460 0.00000 0.37972 -0.38163 45 3S -0.89979 -0.47779 0.00000 -4.45496 1.58400 46 4PX 0.00000 0.00000 0.05414 0.00000 0.00000 47 4PY 0.04072 0.07681 0.00000 -0.20494 -0.09671 48 4PZ -0.10401 -0.21925 0.00000 0.29155 -0.02635 49 5PX 0.00000 0.00000 -0.27334 0.00000 0.00000 50 5PY 0.37640 0.35454 0.00000 -1.75607 1.14956 51 5PZ 0.31072 0.63807 0.00000 -2.74077 -0.33486 52 6D 0 -0.09659 -0.04134 0.00000 -0.14445 -0.09028 53 6D+1 0.00000 0.00000 -0.00570 0.00000 0.00000 54 6D-1 0.03418 0.02900 0.00000 -0.09380 -0.18773 55 6D+2 -0.12874 -0.16677 0.00000 0.09490 -0.06168 56 6D-2 0.00000 0.00000 -0.11289 0.00000 0.00000 57 5 N 1S -0.02682 0.04399 0.00000 0.05982 0.00000 58 2S 0.08806 -0.19680 0.00000 -0.12076 0.00000 59 3S -0.04860 -0.11910 0.00000 -1.85359 0.00000 60 4PX 0.00000 0.00000 -0.69813 0.00000 0.00000 61 4PY 0.00000 0.00000 0.00000 0.00000 -0.49506 62 4PZ 0.35050 -0.37075 0.00000 -0.02496 0.00000 63 5PX 0.00000 0.00000 1.03015 0.00000 0.00000 64 5PY 0.00000 0.00000 0.00000 0.00000 1.70068 65 5PZ -0.88898 1.24755 0.00000 1.51297 0.00000 66 6D 0 -0.06232 0.05368 0.00000 -0.02628 0.00000 67 6D+1 0.00000 0.00000 0.05768 0.00000 0.00000 68 6D-1 0.00000 0.00000 0.00000 0.00000 -0.06272 69 6D+2 0.08180 -0.05688 0.00000 0.01872 0.00000 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.02682 0.04399 0.00000 -0.05982 0.00000 72 2S -0.08806 -0.19680 0.00000 0.12076 0.00000 73 3S 0.04860 -0.11910 0.00000 1.85359 0.00000 74 4PX 0.00000 0.00000 -0.69813 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 0.00000 -0.49506 76 4PZ 0.35050 0.37075 0.00000 -0.02496 0.00000 77 5PX 0.00000 0.00000 1.03015 0.00000 0.00000 78 5PY 0.00000 0.00000 0.00000 0.00000 1.70068 79 5PZ -0.88898 -1.24755 0.00000 1.51297 0.00000 80 6D 0 0.06232 0.05368 0.00000 0.02628 0.00000 81 6D+1 0.00000 0.00000 -0.05768 0.00000 0.00000 82 6D-1 0.00000 0.00000 0.00000 0.00000 0.06272 83 6D+2 -0.08180 -0.05688 0.00000 -0.01872 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S -0.02025 0.03467 0.00000 0.43446 -0.26218 86 2S -0.48285 0.36112 0.00000 0.60206 -0.17887 87 3PX 0.00000 0.00000 0.00349 0.00000 0.00000 88 3PY 0.04149 -0.02066 0.00000 0.11115 -0.07560 89 3PZ 0.02054 -0.01964 0.00000 0.07231 0.01225 90 8 H 1S -0.02025 0.03467 0.00000 0.43446 0.26218 91 2S -0.48285 0.36112 0.00000 0.60206 0.17887 92 3PX 0.00000 0.00000 0.00349 0.00000 0.00000 93 3PY -0.04149 0.02066 0.00000 -0.11115 -0.07560 94 3PZ 0.02054 -0.01964 0.00000 0.07231 -0.01225 95 9 H 1S 0.02025 0.03467 0.00000 -0.43446 -0.26218 96 2S 0.48285 0.36112 0.00000 -0.60206 -0.17887 97 3PX 0.00000 0.00000 0.00349 0.00000 0.00000 98 3PY -0.04149 -0.02066 0.00000 -0.11115 -0.07560 99 3PZ 0.02054 0.01964 0.00000 0.07231 -0.01225 100 10 H 1S 0.02025 0.03467 0.00000 -0.43446 0.26218 101 2S 0.48285 0.36112 0.00000 -0.60206 0.17887 102 3PX 0.00000 0.00000 0.00349 0.00000 0.00000 103 3PY 0.04149 0.02066 0.00000 0.11115 -0.07560 104 3PZ 0.02054 0.01964 0.00000 0.07231 0.01225 56 57 58 59 60 (B2G)--V (B3G)--V (B1G)--V (B1G)--V (B1U)--V Eigenvalues -- 1.16680 1.18292 1.19304 1.25759 1.27572 1 1 C 1S 0.00000 -0.02939 0.00000 0.00000 -0.02045 2 2S 0.00000 -0.81296 0.00000 0.00000 -0.58964 3 3S 0.00000 3.49384 0.00000 0.00000 3.30399 4 4PX 0.10538 0.00000 0.11193 0.11400 0.00000 5 4PY 0.00000 -0.09872 0.00000 0.00000 -0.12472 6 4PZ 0.00000 0.11837 0.00000 0.00000 0.09115 7 5PX -0.61145 0.00000 -0.05146 -0.18599 0.00000 8 5PY 0.00000 1.09549 0.00000 0.00000 1.14416 9 5PZ 0.00000 -1.08183 0.00000 0.00000 -1.18619 10 6D 0 0.00000 0.13464 0.00000 0.00000 0.02847 11 6D+1 -0.05171 0.00000 0.36735 0.02254 0.00000 12 6D-1 0.00000 -0.04464 0.00000 0.00000 -0.07663 13 6D+2 0.00000 0.08628 0.00000 0.00000 -0.02284 14 6D-2 0.06191 0.00000 -0.09143 0.36523 0.00000 15 2 C 1S 0.00000 0.02939 0.00000 0.00000 -0.02045 16 2S 0.00000 0.81296 0.00000 0.00000 -0.58964 17 3S 0.00000 -3.49384 0.00000 0.00000 3.30399 18 4PX 0.10538 0.00000 -0.11193 -0.11400 0.00000 19 4PY 0.00000 -0.09872 0.00000 0.00000 0.12472 20 4PZ 0.00000 -0.11837 0.00000 0.00000 0.09115 21 5PX -0.61145 0.00000 0.05146 0.18599 0.00000 22 5PY 0.00000 1.09549 0.00000 0.00000 -1.14416 23 5PZ 0.00000 1.08183 0.00000 0.00000 -1.18619 24 6D 0 0.00000 -0.13464 0.00000 0.00000 0.02847 25 6D+1 -0.05171 0.00000 -0.36735 -0.02254 0.00000 26 6D-1 0.00000 -0.04464 0.00000 0.00000 0.07663 27 6D+2 0.00000 -0.08628 0.00000 0.00000 -0.02284 28 6D-2 -0.06191 0.00000 -0.09143 0.36523 0.00000 29 3 C 1S 0.00000 0.02939 0.00000 0.00000 0.02045 30 2S 0.00000 0.81296 0.00000 0.00000 0.58964 31 3S 0.00000 -3.49384 0.00000 0.00000 -3.30399 32 4PX -0.10538 0.00000 0.11193 0.11400 0.00000 33 4PY 0.00000 0.09872 0.00000 0.00000 0.12472 34 4PZ 0.00000 0.11837 0.00000 0.00000 0.09115 35 5PX 0.61145 0.00000 -0.05146 -0.18599 0.00000 36 5PY 0.00000 -1.09549 0.00000 0.00000 -1.14416 37 5PZ 0.00000 -1.08183 0.00000 0.00000 -1.18619 38 6D 0 0.00000 -0.13464 0.00000 0.00000 -0.02847 39 6D+1 -0.05171 0.00000 -0.36735 -0.02254 0.00000 40 6D-1 0.00000 -0.04464 0.00000 0.00000 -0.07663 41 6D+2 0.00000 -0.08628 0.00000 0.00000 0.02284 42 6D-2 -0.06191 0.00000 -0.09143 0.36523 0.00000 43 4 C 1S 0.00000 -0.02939 0.00000 0.00000 0.02045 44 2S 0.00000 -0.81296 0.00000 0.00000 0.58964 45 3S 0.00000 3.49384 0.00000 0.00000 -3.30399 46 4PX -0.10538 0.00000 -0.11193 -0.11400 0.00000 47 4PY 0.00000 0.09872 0.00000 0.00000 -0.12472 48 4PZ 0.00000 -0.11837 0.00000 0.00000 0.09115 49 5PX 0.61145 0.00000 0.05146 0.18599 0.00000 50 5PY 0.00000 -1.09549 0.00000 0.00000 1.14416 51 5PZ 0.00000 1.08183 0.00000 0.00000 -1.18619 52 6D 0 0.00000 0.13464 0.00000 0.00000 -0.02847 53 6D+1 -0.05171 0.00000 0.36735 0.02254 0.00000 54 6D-1 0.00000 -0.04464 0.00000 0.00000 0.07663 55 6D+2 0.00000 0.08628 0.00000 0.00000 0.02284 56 6D-2 0.06191 0.00000 -0.09143 0.36523 0.00000 57 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00356 58 2S 0.00000 0.00000 0.00000 0.00000 0.00912 59 3S 0.00000 0.00000 0.00000 0.00000 0.26848 60 4PX -0.70186 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 0.02987 0.00000 0.00000 0.00000 62 4PZ 0.00000 0.00000 0.00000 0.00000 -0.42817 63 5PX 1.17732 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00000 -0.26574 0.00000 0.00000 0.00000 65 5PZ 0.00000 0.00000 0.00000 0.00000 0.80206 66 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00878 67 6D+1 0.03002 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.04212 0.00000 0.00000 0.00000 69 6D+2 0.00000 0.00000 0.00000 0.00000 0.00580 70 6D-2 0.00000 0.00000 0.13183 -0.05866 0.00000 71 6 N 1S 0.00000 0.00000 0.00000 0.00000 -0.00356 72 2S 0.00000 0.00000 0.00000 0.00000 -0.00912 73 3S 0.00000 0.00000 0.00000 0.00000 -0.26848 74 4PX 0.70186 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 -0.02987 0.00000 0.00000 0.00000 76 4PZ 0.00000 0.00000 0.00000 0.00000 -0.42817 77 5PX -1.17732 0.00000 0.00000 0.00000 0.00000 78 5PY 0.00000 0.26574 0.00000 0.00000 0.00000 79 5PZ 0.00000 0.00000 0.00000 0.00000 0.80206 80 6D 0 0.00000 0.00000 0.00000 0.00000 0.00878 81 6D+1 0.03002 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.04212 0.00000 0.00000 0.00000 83 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00580 84 6D-2 0.00000 0.00000 0.13183 -0.05866 0.00000 85 7 H 1S 0.00000 -0.43458 0.00000 0.00000 -0.46686 86 2S 0.00000 -0.53184 0.00000 0.00000 -0.50344 87 3PX -0.08328 0.00000 0.08470 0.19774 0.00000 88 3PY 0.00000 0.05499 0.00000 0.00000 0.06734 89 3PZ 0.00000 0.00757 0.00000 0.00000 -0.04123 90 8 H 1S 0.00000 0.43458 0.00000 0.00000 -0.46686 91 2S 0.00000 0.53184 0.00000 0.00000 -0.50344 92 3PX -0.08328 0.00000 -0.08470 -0.19774 0.00000 93 3PY 0.00000 0.05499 0.00000 0.00000 -0.06734 94 3PZ 0.00000 -0.00757 0.00000 0.00000 -0.04123 95 9 H 1S 0.00000 0.43458 0.00000 0.00000 0.46686 96 2S 0.00000 0.53184 0.00000 0.00000 0.50344 97 3PX 0.08328 0.00000 0.08470 0.19774 0.00000 98 3PY 0.00000 -0.05499 0.00000 0.00000 -0.06734 99 3PZ 0.00000 0.00757 0.00000 0.00000 -0.04123 100 10 H 1S 0.00000 -0.43458 0.00000 0.00000 0.46686 101 2S 0.00000 -0.53184 0.00000 0.00000 0.50344 102 3PX 0.08328 0.00000 -0.08470 -0.19774 0.00000 103 3PY 0.00000 -0.05499 0.00000 0.00000 0.06734 104 3PZ 0.00000 -0.00757 0.00000 0.00000 -0.04123 61 62 63 64 65 (B3G)--V (B2U)--V (AU)--V (B2G)--V (B3U)--V Eigenvalues -- 1.31985 1.37971 1.39634 1.41295 1.42795 1 1 C 1S 0.00997 -0.00748 0.00000 0.00000 0.00000 2 2S 0.36860 -0.41602 0.00000 0.00000 0.00000 3 3S -3.53716 -1.62623 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.08566 -0.01308 0.09843 5 4PY -0.13566 0.29660 0.00000 0.00000 0.00000 6 4PZ -0.01820 -0.01729 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 -0.26909 0.53532 0.08656 8 5PY 3.93667 -0.37677 0.00000 0.00000 0.00000 9 5PZ -0.92269 -1.43794 0.00000 0.00000 0.00000 10 6D 0 -0.06397 -0.02150 0.00000 0.00000 0.00000 11 6D+1 0.00000 0.00000 -0.07558 -0.13458 0.34215 12 6D-1 0.15334 0.18643 0.00000 0.00000 0.00000 13 6D+2 0.18746 0.15615 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.32895 -0.36194 -0.30000 15 2 C 1S -0.00997 0.00748 0.00000 0.00000 0.00000 16 2S -0.36860 0.41602 0.00000 0.00000 0.00000 17 3S 3.53716 1.62623 0.00000 0.00000 0.00000 18 4PX 0.00000 0.00000 -0.08566 -0.01308 0.09843 19 4PY -0.13566 0.29660 0.00000 0.00000 0.00000 20 4PZ 0.01820 0.01729 0.00000 0.00000 0.00000 21 5PX 0.00000 0.00000 0.26909 0.53532 0.08656 22 5PY 3.93667 -0.37677 0.00000 0.00000 0.00000 23 5PZ 0.92269 1.43794 0.00000 0.00000 0.00000 24 6D 0 0.06397 0.02150 0.00000 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.07558 -0.13458 0.34215 26 6D-1 0.15334 0.18643 0.00000 0.00000 0.00000 27 6D+2 -0.18746 -0.15615 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.32895 0.36194 0.30000 29 3 C 1S -0.00997 -0.00748 0.00000 0.00000 0.00000 30 2S -0.36860 -0.41602 0.00000 0.00000 0.00000 31 3S 3.53716 -1.62623 0.00000 0.00000 0.00000 32 4PX 0.00000 0.00000 -0.08566 0.01308 0.09843 33 4PY 0.13566 0.29660 0.00000 0.00000 0.00000 34 4PZ -0.01820 0.01729 0.00000 0.00000 0.00000 35 5PX 0.00000 0.00000 0.26909 -0.53532 0.08656 36 5PY -3.93667 -0.37677 0.00000 0.00000 0.00000 37 5PZ -0.92269 1.43794 0.00000 0.00000 0.00000 38 6D 0 0.06397 -0.02150 0.00000 0.00000 0.00000 39 6D+1 0.00000 0.00000 -0.07558 -0.13458 -0.34215 40 6D-1 0.15334 -0.18643 0.00000 0.00000 0.00000 41 6D+2 -0.18746 0.15615 0.00000 0.00000 0.00000 42 6D-2 0.00000 0.00000 -0.32895 0.36194 -0.30000 43 4 C 1S 0.00997 0.00748 0.00000 0.00000 0.00000 44 2S 0.36860 0.41602 0.00000 0.00000 0.00000 45 3S -3.53716 1.62623 0.00000 0.00000 0.00000 46 4PX 0.00000 0.00000 0.08566 0.01308 0.09843 47 4PY 0.13566 0.29660 0.00000 0.00000 0.00000 48 4PZ 0.01820 -0.01729 0.00000 0.00000 0.00000 49 5PX 0.00000 0.00000 -0.26909 -0.53532 0.08656 50 5PY -3.93667 -0.37677 0.00000 0.00000 0.00000 51 5PZ 0.92269 -1.43794 0.00000 0.00000 0.00000 52 6D 0 -0.06397 0.02150 0.00000 0.00000 0.00000 53 6D+1 0.00000 0.00000 0.07558 -0.13458 -0.34215 54 6D-1 0.15334 -0.18643 0.00000 0.00000 0.00000 55 6D+2 0.18746 -0.15615 0.00000 0.00000 0.00000 56 6D-2 0.00000 0.00000 -0.32895 -0.36194 0.30000 57 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00000 0.00000 0.00000 0.00000 0.00000 59 3S 0.00000 0.00000 0.00000 0.00000 0.00000 60 4PX 0.00000 0.00000 0.00000 -0.02234 -0.16595 61 4PY -0.53245 -0.11826 0.00000 0.00000 0.00000 62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 5PX 0.00000 0.00000 0.00000 -0.52539 -0.32949 64 5PY 3.49708 2.13285 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 -0.20366 -0.13594 68 6D-1 -0.08730 0.07601 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 -0.14715 0.00000 0.00000 71 6 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 3S 0.00000 0.00000 0.00000 0.00000 0.00000 74 4PX 0.00000 0.00000 0.00000 0.02234 -0.16595 75 4PY 0.53245 -0.11826 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 0.52539 -0.32949 78 5PY -3.49708 2.13285 0.00000 0.00000 0.00000 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 -0.20366 0.13594 82 6D-1 -0.08730 -0.07601 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 0.14715 0.00000 0.00000 85 7 H 1S -0.34767 0.46610 0.00000 0.00000 0.00000 86 2S -0.57442 0.48530 0.00000 0.00000 0.00000 87 3PX 0.00000 0.00000 0.26809 -0.20752 0.07647 88 3PY -0.06284 0.02030 0.00000 0.00000 0.00000 89 3PZ -0.00713 -0.00547 0.00000 0.00000 0.00000 90 8 H 1S 0.34767 -0.46610 0.00000 0.00000 0.00000 91 2S 0.57442 -0.48530 0.00000 0.00000 0.00000 92 3PX 0.00000 0.00000 -0.26809 -0.20752 0.07647 93 3PY -0.06284 0.02030 0.00000 0.00000 0.00000 94 3PZ 0.00713 0.00547 0.00000 0.00000 0.00000 95 9 H 1S 0.34767 0.46610 0.00000 0.00000 0.00000 96 2S 0.57442 0.48530 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 -0.26809 0.20752 0.07647 98 3PY 0.06284 0.02030 0.00000 0.00000 0.00000 99 3PZ -0.00713 0.00547 0.00000 0.00000 0.00000 100 10 H 1S -0.34767 -0.46610 0.00000 0.00000 0.00000 101 2S -0.57442 -0.48530 0.00000 0.00000 0.00000 102 3PX 0.00000 0.00000 0.26809 0.20752 0.07647 103 3PY 0.06284 0.02030 0.00000 0.00000 0.00000 104 3PZ 0.00713 -0.00547 0.00000 0.00000 0.00000 66 67 68 69 70 (AG)--V (B3G)--V (AG)--V (B2U)--V (AG)--V Eigenvalues -- 1.52194 1.58356 1.62682 1.74271 1.80678 1 1 C 1S -0.02646 -0.05097 0.01312 -0.00851 0.01419 2 2S -0.23395 -0.59286 0.18600 0.08530 -0.12382 3 3S 0.37237 3.09216 -1.16040 0.21261 -0.47145 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.14538 0.19655 0.13342 0.03282 0.12881 6 4PZ -0.04070 -0.14335 -0.17474 -0.11831 -0.01600 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.48440 -2.27873 0.56107 -0.36933 0.31907 9 5PZ 0.42031 -2.75502 -0.15574 0.37878 -0.52914 10 6D 0 0.07588 0.05698 -0.05960 -0.25278 0.04116 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.22303 0.22328 0.20349 -0.03065 0.24443 13 6D+2 -0.32349 0.09086 0.26967 -0.21886 0.19166 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S -0.02646 0.05097 0.01312 0.00851 0.01419 16 2S -0.23395 0.59286 0.18600 -0.08530 -0.12382 17 3S 0.37237 -3.09216 -1.16040 -0.21261 -0.47145 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY -0.14538 0.19655 -0.13342 0.03282 -0.12881 20 4PZ -0.04070 0.14335 -0.17474 0.11831 -0.01600 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY -0.48440 -2.27873 -0.56107 -0.36933 -0.31907 23 5PZ 0.42031 2.75502 -0.15574 -0.37878 -0.52914 24 6D 0 0.07588 -0.05698 -0.05960 0.25278 0.04116 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 -0.22303 0.22328 -0.20349 -0.03065 -0.24443 27 6D+2 -0.32349 -0.09086 0.26967 0.21886 0.19166 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S -0.02646 0.05097 0.01312 -0.00851 0.01419 30 2S -0.23395 0.59286 0.18600 0.08530 -0.12382 31 3S 0.37237 -3.09216 -1.16040 0.21261 -0.47145 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY 0.14538 -0.19655 0.13342 0.03282 0.12881 34 4PZ 0.04070 -0.14335 0.17474 0.11831 0.01600 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY 0.48440 2.27873 0.56107 -0.36933 0.31907 37 5PZ -0.42031 -2.75502 0.15574 -0.37878 0.52914 38 6D 0 0.07588 -0.05698 -0.05960 -0.25278 0.04116 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 -0.22303 0.22328 -0.20349 0.03065 -0.24443 41 6D+2 -0.32349 -0.09086 0.26967 -0.21886 0.19166 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S -0.02646 -0.05097 0.01312 0.00851 0.01419 44 2S -0.23395 -0.59286 0.18600 -0.08530 -0.12382 45 3S 0.37237 3.09216 -1.16040 -0.21261 -0.47145 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY -0.14538 -0.19655 -0.13342 0.03282 -0.12881 48 4PZ 0.04070 0.14335 0.17474 -0.11831 0.01600 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY -0.48440 2.27873 -0.56107 -0.36933 -0.31907 51 5PZ -0.42031 2.75502 0.15574 0.37878 0.52914 52 6D 0 0.07588 0.05698 -0.05960 0.25278 0.04116 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.22303 0.22328 0.20349 0.03065 0.24443 55 6D+2 -0.32349 0.09086 0.26967 0.21886 0.19166 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S -0.01651 0.00000 -0.04112 0.00000 -0.03692 58 2S -0.38317 0.00000 -0.98064 0.00000 0.26264 59 3S 0.78473 0.00000 3.17477 0.00000 1.10107 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 -0.25729 0.00000 -0.28501 0.00000 62 4PZ 0.20857 0.00000 -0.16574 0.00000 -0.33148 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00000 1.23648 0.00000 0.12652 0.00000 65 5PZ -0.72784 0.00000 -0.78138 0.00000 0.06496 66 6D 0 0.07576 0.00000 -0.09222 0.00000 0.10959 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.08857 0.00000 -0.01333 0.00000 69 6D+2 -0.00895 0.00000 0.15534 0.00000 0.00163 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S -0.01651 0.00000 -0.04112 0.00000 -0.03692 72 2S -0.38317 0.00000 -0.98064 0.00000 0.26264 73 3S 0.78473 0.00000 3.17477 0.00000 1.10107 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 0.25729 0.00000 -0.28501 0.00000 76 4PZ -0.20857 0.00000 0.16574 0.00000 0.33148 77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 5PY 0.00000 -1.23648 0.00000 0.12652 0.00000 79 5PZ 0.72784 0.00000 0.78138 0.00000 -0.06496 80 6D 0 0.07576 0.00000 -0.09222 0.00000 0.10959 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.08857 0.00000 0.01333 0.00000 83 6D+2 -0.00895 0.00000 0.15534 0.00000 0.00163 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S -0.60519 0.54028 0.04181 -0.09718 -0.02017 86 2S -0.19565 1.03355 -0.02109 0.12127 0.04021 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY -0.07810 0.13248 0.03000 0.13912 -0.25670 89 3PZ -0.03796 0.07352 -0.12935 -0.33518 0.31833 90 8 H 1S -0.60519 -0.54028 0.04181 0.09718 -0.02017 91 2S -0.19565 -1.03355 -0.02109 -0.12127 0.04021 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.07810 0.13248 -0.03000 0.13912 0.25670 94 3PZ -0.03796 -0.07352 -0.12935 0.33518 0.31833 95 9 H 1S -0.60519 -0.54028 0.04181 -0.09718 -0.02017 96 2S -0.19565 -1.03355 -0.02109 0.12127 0.04021 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.07810 -0.13248 0.03000 0.13912 -0.25670 99 3PZ 0.03796 0.07352 0.12935 0.33518 -0.31833 100 10 H 1S -0.60519 0.54028 0.04181 0.09718 -0.02017 101 2S -0.19565 1.03355 -0.02109 -0.12127 0.04021 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.07810 -0.13248 -0.03000 0.13912 0.25670 104 3PZ 0.03796 -0.07352 0.12935 -0.33518 -0.31833 71 72 73 74 75 (AU)--V (B1U)--V (B3G)--V (AG)--V (B3U)--V Eigenvalues -- 1.82223 1.82529 1.84134 1.88793 1.90607 1 1 C 1S 0.00000 -0.00673 -0.00836 -0.01387 0.00000 2 2S 0.00000 -0.18270 0.20034 -0.40728 0.00000 3 3S 0.00000 1.08134 0.48582 -0.33937 0.00000 4 4PX -0.16035 0.00000 0.00000 0.00000 -0.14418 5 4PY 0.00000 0.10384 0.06298 0.07851 0.00000 6 4PZ 0.00000 -0.02006 -0.32967 0.15513 0.00000 7 5PX -0.46686 0.00000 0.00000 0.00000 -0.16632 8 5PY 0.00000 1.11472 1.35092 0.09515 0.00000 9 5PZ 0.00000 -1.40862 -1.15687 -0.54153 0.00000 10 6D 0 0.00000 -0.01621 0.18948 0.39542 0.00000 11 6D+1 0.48182 0.00000 0.00000 0.00000 -0.24814 12 6D-1 0.00000 0.27675 0.07171 -0.10106 0.00000 13 6D+2 0.00000 0.14255 0.16162 -0.03037 0.00000 14 6D-2 -0.07227 0.00000 0.00000 0.00000 -0.17601 15 2 C 1S 0.00000 -0.00673 0.00836 -0.01387 0.00000 16 2S 0.00000 -0.18270 -0.20034 -0.40728 0.00000 17 3S 0.00000 1.08134 -0.48582 -0.33937 0.00000 18 4PX 0.16035 0.00000 0.00000 0.00000 -0.14418 19 4PY 0.00000 -0.10384 0.06298 -0.07851 0.00000 20 4PZ 0.00000 -0.02006 0.32967 0.15513 0.00000 21 5PX 0.46686 0.00000 0.00000 0.00000 -0.16632 22 5PY 0.00000 -1.11472 1.35092 -0.09515 0.00000 23 5PZ 0.00000 -1.40862 1.15687 -0.54153 0.00000 24 6D 0 0.00000 -0.01621 -0.18948 0.39542 0.00000 25 6D+1 -0.48182 0.00000 0.00000 0.00000 -0.24814 26 6D-1 0.00000 -0.27675 0.07171 0.10106 0.00000 27 6D+2 0.00000 0.14255 -0.16162 -0.03037 0.00000 28 6D-2 -0.07227 0.00000 0.00000 0.00000 0.17601 29 3 C 1S 0.00000 0.00673 0.00836 -0.01387 0.00000 30 2S 0.00000 0.18270 -0.20034 -0.40728 0.00000 31 3S 0.00000 -1.08134 -0.48582 -0.33937 0.00000 32 4PX 0.16035 0.00000 0.00000 0.00000 -0.14418 33 4PY 0.00000 -0.10384 -0.06298 0.07851 0.00000 34 4PZ 0.00000 -0.02006 -0.32967 -0.15513 0.00000 35 5PX 0.46686 0.00000 0.00000 0.00000 -0.16632 36 5PY 0.00000 -1.11472 -1.35092 0.09515 0.00000 37 5PZ 0.00000 -1.40862 -1.15687 0.54153 0.00000 38 6D 0 0.00000 0.01621 -0.18948 0.39542 0.00000 39 6D+1 0.48182 0.00000 0.00000 0.00000 0.24814 40 6D-1 0.00000 0.27675 0.07171 0.10106 0.00000 41 6D+2 0.00000 -0.14255 -0.16162 -0.03037 0.00000 42 6D-2 0.07227 0.00000 0.00000 0.00000 -0.17601 43 4 C 1S 0.00000 0.00673 -0.00836 -0.01387 0.00000 44 2S 0.00000 0.18270 0.20034 -0.40728 0.00000 45 3S 0.00000 -1.08134 0.48582 -0.33937 0.00000 46 4PX -0.16035 0.00000 0.00000 0.00000 -0.14418 47 4PY 0.00000 0.10384 -0.06298 -0.07851 0.00000 48 4PZ 0.00000 -0.02006 0.32967 -0.15513 0.00000 49 5PX -0.46686 0.00000 0.00000 0.00000 -0.16632 50 5PY 0.00000 1.11472 -1.35092 -0.09515 0.00000 51 5PZ 0.00000 -1.40862 1.15687 0.54153 0.00000 52 6D 0 0.00000 0.01621 0.18948 0.39542 0.00000 53 6D+1 -0.48182 0.00000 0.00000 0.00000 0.24814 54 6D-1 0.00000 -0.27675 0.07171 -0.10106 0.00000 55 6D+2 0.00000 -0.14255 0.16162 -0.03037 0.00000 56 6D-2 0.07227 0.00000 0.00000 0.00000 0.17601 57 5 N 1S 0.00000 -0.03994 0.00000 -0.01781 0.00000 58 2S 0.00000 -0.24503 0.00000 -0.65506 0.00000 59 3S 0.00000 2.43099 0.00000 1.40976 0.00000 60 4PX 0.00000 0.00000 0.00000 0.00000 -0.06200 61 4PY 0.00000 0.00000 0.25662 0.00000 0.00000 62 4PZ 0.00000 -0.23206 0.00000 -0.12541 0.00000 63 5PX 0.00000 0.00000 0.00000 0.00000 0.24494 64 5PY 0.00000 0.00000 0.62050 0.00000 0.00000 65 5PZ 0.00000 -0.02441 0.00000 -0.11082 0.00000 66 6D 0 0.00000 0.17371 0.00000 -0.23423 0.00000 67 6D+1 0.00000 0.00000 0.00000 0.00000 -0.12013 68 6D-1 0.00000 0.00000 0.02529 0.00000 0.00000 69 6D+2 0.00000 0.06255 0.00000 -0.02244 0.00000 70 6D-2 0.25234 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 0.03994 0.00000 -0.01781 0.00000 72 2S 0.00000 0.24503 0.00000 -0.65506 0.00000 73 3S 0.00000 -2.43099 0.00000 1.40976 0.00000 74 4PX 0.00000 0.00000 0.00000 0.00000 -0.06200 75 4PY 0.00000 0.00000 -0.25662 0.00000 0.00000 76 4PZ 0.00000 -0.23206 0.00000 0.12541 0.00000 77 5PX 0.00000 0.00000 0.00000 0.00000 0.24494 78 5PY 0.00000 0.00000 -0.62050 0.00000 0.00000 79 5PZ 0.00000 -0.02441 0.00000 0.11082 0.00000 80 6D 0 0.00000 -0.17371 0.00000 -0.23423 0.00000 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.12013 82 6D-1 0.00000 0.00000 0.02529 0.00000 0.00000 83 6D+2 0.00000 -0.06255 0.00000 -0.02244 0.00000 84 6D-2 -0.25234 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 -0.26448 -0.14145 0.19105 0.00000 86 2S 0.00000 0.00424 -0.15244 -0.01347 0.00000 87 3PX 0.27567 0.00000 0.00000 0.00000 0.55426 88 3PY 0.00000 -0.23099 -0.20108 0.01678 0.00000 89 3PZ 0.00000 0.36102 0.42342 0.10931 0.00000 90 8 H 1S 0.00000 -0.26448 0.14145 0.19105 0.00000 91 2S 0.00000 0.00424 0.15244 -0.01347 0.00000 92 3PX -0.27567 0.00000 0.00000 0.00000 0.55426 93 3PY 0.00000 0.23099 -0.20108 -0.01678 0.00000 94 3PZ 0.00000 0.36102 -0.42342 0.10931 0.00000 95 9 H 1S 0.00000 0.26448 0.14145 0.19105 0.00000 96 2S 0.00000 -0.00424 0.15244 -0.01347 0.00000 97 3PX -0.27567 0.00000 0.00000 0.00000 0.55426 98 3PY 0.00000 0.23099 0.20108 0.01678 0.00000 99 3PZ 0.00000 0.36102 0.42342 -0.10931 0.00000 100 10 H 1S 0.00000 0.26448 -0.14145 0.19105 0.00000 101 2S 0.00000 -0.00424 -0.15244 -0.01347 0.00000 102 3PX 0.27567 0.00000 0.00000 0.00000 0.55426 103 3PY 0.00000 -0.23099 0.20108 -0.01678 0.00000 104 3PZ 0.00000 0.36102 -0.42342 -0.10931 0.00000 76 77 78 79 80 (B1U)--V (B2U)--V (B2G)--V (B1G)--V (B1U)--V Eigenvalues -- 1.91577 1.91778 1.96183 1.97165 2.02626 1 1 C 1S 0.03471 -0.01936 0.00000 0.00000 0.02719 2 2S 0.41795 -0.41856 0.00000 0.00000 -0.02968 3 3S -2.94804 0.79153 0.00000 0.00000 -4.05778 4 4PX 0.00000 0.00000 -0.14104 -0.11845 0.00000 5 4PY 0.12800 0.05630 0.00000 0.00000 0.00268 6 4PZ -0.13919 0.02399 0.00000 0.00000 0.20422 7 5PX 0.00000 0.00000 -0.42979 -0.06845 0.00000 8 5PY 1.21555 -0.25398 0.00000 0.00000 1.96350 9 5PZ 0.52366 0.07074 0.00000 0.00000 1.68622 10 6D 0 0.00793 0.03456 0.00000 0.00000 -0.16530 11 6D+1 0.00000 0.00000 0.22955 -0.17480 0.00000 12 6D-1 -0.06520 0.26820 0.00000 0.00000 0.24232 13 6D+2 0.37711 -0.30590 0.00000 0.00000 0.00208 14 6D-2 0.00000 0.00000 -0.26519 -0.35590 0.00000 15 2 C 1S 0.03471 0.01936 0.00000 0.00000 0.02719 16 2S 0.41795 0.41856 0.00000 0.00000 -0.02968 17 3S -2.94804 -0.79153 0.00000 0.00000 -4.05778 18 4PX 0.00000 0.00000 -0.14104 0.11845 0.00000 19 4PY -0.12800 0.05630 0.00000 0.00000 -0.00268 20 4PZ -0.13919 -0.02399 0.00000 0.00000 0.20422 21 5PX 0.00000 0.00000 -0.42979 0.06845 0.00000 22 5PY -1.21555 -0.25398 0.00000 0.00000 -1.96350 23 5PZ 0.52366 -0.07074 0.00000 0.00000 1.68622 24 6D 0 0.00793 -0.03456 0.00000 0.00000 -0.16530 25 6D+1 0.00000 0.00000 0.22955 0.17480 0.00000 26 6D-1 0.06520 0.26820 0.00000 0.00000 -0.24232 27 6D+2 0.37711 0.30590 0.00000 0.00000 0.00208 28 6D-2 0.00000 0.00000 0.26519 -0.35590 0.00000 29 3 C 1S -0.03471 -0.01936 0.00000 0.00000 -0.02719 30 2S -0.41795 -0.41856 0.00000 0.00000 0.02968 31 3S 2.94804 0.79153 0.00000 0.00000 4.05778 32 4PX 0.00000 0.00000 0.14104 -0.11845 0.00000 33 4PY -0.12800 0.05630 0.00000 0.00000 -0.00268 34 4PZ -0.13919 -0.02399 0.00000 0.00000 0.20422 35 5PX 0.00000 0.00000 0.42979 -0.06845 0.00000 36 5PY -1.21555 -0.25398 0.00000 0.00000 -1.96350 37 5PZ 0.52366 -0.07074 0.00000 0.00000 1.68622 38 6D 0 -0.00793 0.03456 0.00000 0.00000 0.16530 39 6D+1 0.00000 0.00000 0.22955 0.17480 0.00000 40 6D-1 -0.06520 -0.26820 0.00000 0.00000 0.24232 41 6D+2 -0.37711 -0.30590 0.00000 0.00000 -0.00208 42 6D-2 0.00000 0.00000 0.26519 -0.35590 0.00000 43 4 C 1S -0.03471 0.01936 0.00000 0.00000 -0.02719 44 2S -0.41795 0.41856 0.00000 0.00000 0.02968 45 3S 2.94804 -0.79153 0.00000 0.00000 4.05778 46 4PX 0.00000 0.00000 0.14104 0.11845 0.00000 47 4PY 0.12800 0.05630 0.00000 0.00000 0.00268 48 4PZ -0.13919 0.02399 0.00000 0.00000 0.20422 49 5PX 0.00000 0.00000 0.42979 0.06845 0.00000 50 5PY 1.21555 -0.25398 0.00000 0.00000 1.96350 51 5PZ 0.52366 0.07074 0.00000 0.00000 1.68622 52 6D 0 -0.00793 -0.03456 0.00000 0.00000 0.16530 53 6D+1 0.00000 0.00000 0.22955 -0.17480 0.00000 54 6D-1 0.06520 -0.26820 0.00000 0.00000 -0.24232 55 6D+2 -0.37711 0.30590 0.00000 0.00000 -0.00208 56 6D-2 0.00000 0.00000 -0.26519 -0.35590 0.00000 57 5 N 1S -0.04689 0.00000 0.00000 0.00000 -0.04963 58 2S -0.79987 0.00000 0.00000 0.00000 -1.15514 59 3S 3.57192 0.00000 0.00000 0.00000 4.27783 60 4PX 0.00000 0.00000 -0.25919 0.00000 0.00000 61 4PY 0.00000 0.30872 0.00000 0.00000 0.00000 62 4PZ -0.28157 0.00000 0.00000 0.00000 0.19476 63 5PX 0.00000 0.00000 0.32744 0.00000 0.00000 64 5PY 0.00000 -0.61439 0.00000 0.00000 0.00000 65 5PZ -0.78294 0.00000 0.00000 0.00000 -1.72321 66 6D 0 -0.29118 0.00000 0.00000 0.00000 0.07001 67 6D+1 0.00000 0.00000 -0.27133 0.00000 0.00000 68 6D-1 0.00000 0.05666 0.00000 0.00000 0.00000 69 6D+2 0.11080 0.00000 0.00000 0.00000 0.16694 70 6D-2 0.00000 0.00000 0.00000 -0.07562 0.00000 71 6 N 1S 0.04689 0.00000 0.00000 0.00000 0.04963 72 2S 0.79987 0.00000 0.00000 0.00000 1.15514 73 3S -3.57192 0.00000 0.00000 0.00000 -4.27783 74 4PX 0.00000 0.00000 0.25919 0.00000 0.00000 75 4PY 0.00000 0.30872 0.00000 0.00000 0.00000 76 4PZ -0.28157 0.00000 0.00000 0.00000 0.19476 77 5PX 0.00000 0.00000 -0.32744 0.00000 0.00000 78 5PY 0.00000 -0.61439 0.00000 0.00000 0.00000 79 5PZ -0.78294 0.00000 0.00000 0.00000 -1.72321 80 6D 0 0.29118 0.00000 0.00000 0.00000 -0.07001 81 6D+1 0.00000 0.00000 -0.27133 0.00000 0.00000 82 6D-1 0.00000 -0.05666 0.00000 0.00000 0.00000 83 6D+2 -0.11080 0.00000 0.00000 0.00000 -0.16694 84 6D-2 0.00000 0.00000 0.00000 -0.07562 0.00000 85 7 H 1S 0.24509 -0.31256 0.00000 0.00000 -0.29355 86 2S -0.28105 0.14365 0.00000 0.00000 -0.51124 87 3PX 0.00000 0.00000 0.43371 0.54886 0.00000 88 3PY 0.09333 -0.25115 0.00000 0.00000 -0.01697 89 3PZ 0.03871 -0.04220 0.00000 0.00000 -0.28976 90 8 H 1S 0.24509 0.31256 0.00000 0.00000 -0.29355 91 2S -0.28105 -0.14365 0.00000 0.00000 -0.51124 92 3PX 0.00000 0.00000 0.43371 -0.54886 0.00000 93 3PY -0.09333 -0.25115 0.00000 0.00000 0.01697 94 3PZ 0.03871 0.04220 0.00000 0.00000 -0.28976 95 9 H 1S -0.24509 -0.31256 0.00000 0.00000 0.29355 96 2S 0.28105 0.14365 0.00000 0.00000 0.51124 97 3PX 0.00000 0.00000 -0.43371 0.54886 0.00000 98 3PY -0.09333 -0.25115 0.00000 0.00000 0.01697 99 3PZ 0.03871 0.04220 0.00000 0.00000 -0.28976 100 10 H 1S -0.24509 0.31256 0.00000 0.00000 0.29355 101 2S 0.28105 -0.14365 0.00000 0.00000 0.51124 102 3PX 0.00000 0.00000 -0.43371 -0.54886 0.00000 103 3PY 0.09333 -0.25115 0.00000 0.00000 -0.01697 104 3PZ 0.03871 -0.04220 0.00000 0.00000 -0.28976 81 82 83 84 85 (B2G)--V (B2U)--V (B1U)--V (AG)--V (B3G)--V Eigenvalues -- 2.10921 2.12410 2.20956 2.23138 2.26127 1 1 C 1S 0.00000 0.05795 -0.05030 -0.00446 -0.07259 2 2S 0.00000 0.52854 -0.09760 0.31482 -0.50546 3 3S 0.00000 -0.37199 2.52090 -0.31349 3.80673 4 4PX -0.08374 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00297 0.04701 -0.09164 -0.21987 6 4PZ 0.00000 -0.23833 -0.60537 0.03982 -0.42414 7 5PX 0.14501 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.83160 0.12629 0.16577 -1.19164 9 5PZ 0.00000 0.61731 -1.59431 -0.08795 -1.67066 10 6D 0 0.00000 -0.12741 0.71760 -0.22965 0.46630 11 6D+1 0.72101 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.31150 0.05277 -0.29785 0.14500 13 6D+2 0.00000 0.44089 -0.23190 -0.18667 -0.38562 14 6D-2 -0.04439 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 -0.05795 -0.05030 -0.00446 0.07259 16 2S 0.00000 -0.52854 -0.09760 0.31482 0.50546 17 3S 0.00000 0.37199 2.52090 -0.31349 -3.80673 18 4PX -0.08374 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00297 -0.04701 0.09164 -0.21987 20 4PZ 0.00000 0.23833 -0.60537 0.03982 0.42414 21 5PX 0.14501 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.83160 -0.12629 -0.16577 -1.19164 23 5PZ 0.00000 -0.61731 -1.59431 -0.08795 1.67066 24 6D 0 0.00000 0.12741 0.71760 -0.22965 -0.46630 25 6D+1 0.72101 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.31150 -0.05277 0.29785 0.14500 27 6D+2 0.00000 -0.44089 -0.23190 -0.18667 0.38562 28 6D-2 0.04439 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.00000 0.05795 0.05030 -0.00446 0.07259 30 2S 0.00000 0.52854 0.09760 0.31482 0.50546 31 3S 0.00000 -0.37199 -2.52090 -0.31349 -3.80673 32 4PX 0.08374 0.00000 0.00000 0.00000 0.00000 33 4PY 0.00000 0.00297 -0.04701 -0.09164 0.21987 34 4PZ 0.00000 0.23833 -0.60537 -0.03982 -0.42414 35 5PX -0.14501 0.00000 0.00000 0.00000 0.00000 36 5PY 0.00000 0.83160 -0.12629 0.16577 1.19164 37 5PZ 0.00000 -0.61731 -1.59431 0.08795 -1.67066 38 6D 0 0.00000 -0.12741 -0.71760 -0.22965 -0.46630 39 6D+1 0.72101 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00000 -0.31150 0.05277 0.29785 0.14500 41 6D+2 0.00000 0.44089 0.23190 -0.18667 0.38562 42 6D-2 0.04439 0.00000 0.00000 0.00000 0.00000 43 4 C 1S 0.00000 -0.05795 0.05030 -0.00446 -0.07259 44 2S 0.00000 -0.52854 0.09760 0.31482 -0.50546 45 3S 0.00000 0.37199 -2.52090 -0.31349 3.80673 46 4PX 0.08374 0.00000 0.00000 0.00000 0.00000 47 4PY 0.00000 0.00297 0.04701 0.09164 0.21987 48 4PZ 0.00000 -0.23833 -0.60537 -0.03982 0.42414 49 5PX -0.14501 0.00000 0.00000 0.00000 0.00000 50 5PY 0.00000 0.83160 0.12629 -0.16577 1.19164 51 5PZ 0.00000 0.61731 -1.59431 0.08795 1.67066 52 6D 0 0.00000 0.12741 -0.71760 -0.22965 0.46630 53 6D+1 0.72101 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.00000 -0.31150 -0.05277 -0.29785 0.14500 55 6D+2 0.00000 -0.44089 0.23190 -0.18667 -0.38562 56 6D-2 -0.04439 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.00000 0.00000 -0.01461 0.00408 0.00000 58 2S 0.00000 0.00000 -0.51905 -0.75036 0.00000 59 3S 0.00000 0.00000 0.89878 0.84681 0.00000 60 4PX -0.04796 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 0.58587 0.00000 0.00000 -0.15400 62 4PZ 0.00000 0.00000 -0.04733 0.35284 0.00000 63 5PX -0.37125 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00000 -0.29098 0.00000 0.00000 -0.33581 65 5PZ 0.00000 0.00000 0.06079 -0.24651 0.00000 66 6D 0 0.00000 0.00000 -0.07901 0.13620 0.00000 67 6D+1 0.16221 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 -0.08422 0.00000 0.00000 0.09990 69 6D+2 0.00000 0.00000 -0.09028 0.24613 0.00000 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 0.00000 0.01461 0.00408 0.00000 72 2S 0.00000 0.00000 0.51905 -0.75036 0.00000 73 3S 0.00000 0.00000 -0.89878 0.84681 0.00000 74 4PX 0.04796 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 0.58587 0.00000 0.00000 0.15400 76 4PZ 0.00000 0.00000 -0.04733 -0.35284 0.00000 77 5PX 0.37125 0.00000 0.00000 0.00000 0.00000 78 5PY 0.00000 -0.29098 0.00000 0.00000 0.33581 79 5PZ 0.00000 0.00000 0.06079 0.24651 0.00000 80 6D 0 0.00000 0.00000 0.07901 0.13620 0.00000 81 6D+1 0.16221 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.08422 0.00000 0.00000 0.09990 83 6D+2 0.00000 0.00000 0.09028 0.24613 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 -0.17578 -0.15740 0.01518 -0.06267 86 2S 0.00000 -0.34412 0.20284 -0.04759 0.61420 87 3PX -0.30290 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.03474 -0.07878 -0.07386 -0.27836 89 3PZ 0.00000 -0.19996 -0.01834 0.40471 -0.16425 90 8 H 1S 0.00000 0.17578 -0.15740 0.01518 0.06267 91 2S 0.00000 0.34412 0.20284 -0.04759 -0.61420 92 3PX -0.30290 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.03474 0.07878 0.07386 -0.27836 94 3PZ 0.00000 0.19996 -0.01834 0.40471 0.16425 95 9 H 1S 0.00000 -0.17578 0.15740 0.01518 0.06267 96 2S 0.00000 -0.34412 -0.20284 -0.04759 -0.61420 97 3PX 0.30290 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.03474 0.07878 -0.07386 0.27836 99 3PZ 0.00000 0.19996 -0.01834 -0.40471 -0.16425 100 10 H 1S 0.00000 0.17578 0.15740 0.01518 -0.06267 101 2S 0.00000 0.34412 -0.20284 -0.04759 0.61420 102 3PX 0.30290 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.03474 -0.07878 0.07386 0.27836 104 3PZ 0.00000 -0.19996 -0.01834 -0.40471 0.16425 86 87 88 89 90 (AU)--V (B2U)--V (B3U)--V (B3G)--V (AG)--V Eigenvalues -- 2.27814 2.34749 2.44763 2.47070 2.52761 1 1 C 1S 0.00000 0.03426 0.00000 -0.03862 -0.00323 2 2S 0.00000 0.21039 0.00000 0.50119 0.06792 3 3S 0.00000 -1.61213 0.00000 2.20401 -0.01951 4 4PX 0.01517 0.00000 0.07429 0.00000 0.00000 5 4PY 0.00000 0.08650 0.00000 0.10619 0.57224 6 4PZ 0.00000 -0.36216 0.00000 -0.22699 0.08854 7 5PX 0.00999 0.00000 0.11082 0.00000 0.00000 8 5PY 0.00000 0.52895 0.00000 -1.46012 0.43417 9 5PZ 0.00000 -0.56890 0.00000 0.48110 0.17056 10 6D 0 0.00000 -0.49634 0.00000 0.68636 0.07765 11 6D+1 -0.44282 0.00000 0.05733 0.00000 0.00000 12 6D-1 0.00000 -0.02218 0.00000 -0.29716 0.24418 13 6D+2 0.00000 0.03184 0.00000 -0.20087 0.06568 14 6D-2 -0.48402 0.00000 -0.34127 0.00000 0.00000 15 2 C 1S 0.00000 -0.03426 0.00000 0.03862 -0.00323 16 2S 0.00000 -0.21039 0.00000 -0.50119 0.06792 17 3S 0.00000 1.61213 0.00000 -2.20401 -0.01951 18 4PX -0.01517 0.00000 0.07429 0.00000 0.00000 19 4PY 0.00000 0.08650 0.00000 0.10619 -0.57224 20 4PZ 0.00000 0.36216 0.00000 0.22699 0.08854 21 5PX -0.00999 0.00000 0.11082 0.00000 0.00000 22 5PY 0.00000 0.52895 0.00000 -1.46012 -0.43417 23 5PZ 0.00000 0.56890 0.00000 -0.48110 0.17056 24 6D 0 0.00000 0.49634 0.00000 -0.68636 0.07765 25 6D+1 0.44282 0.00000 0.05733 0.00000 0.00000 26 6D-1 0.00000 -0.02218 0.00000 -0.29716 -0.24418 27 6D+2 0.00000 -0.03184 0.00000 0.20087 0.06568 28 6D-2 -0.48402 0.00000 0.34127 0.00000 0.00000 29 3 C 1S 0.00000 0.03426 0.00000 0.03862 -0.00323 30 2S 0.00000 0.21039 0.00000 -0.50119 0.06792 31 3S 0.00000 -1.61213 0.00000 -2.20401 -0.01951 32 4PX -0.01517 0.00000 0.07429 0.00000 0.00000 33 4PY 0.00000 0.08650 0.00000 -0.10619 0.57224 34 4PZ 0.00000 0.36216 0.00000 -0.22699 -0.08854 35 5PX -0.00999 0.00000 0.11082 0.00000 0.00000 36 5PY 0.00000 0.52895 0.00000 1.46012 0.43417 37 5PZ 0.00000 0.56890 0.00000 0.48110 -0.17056 38 6D 0 0.00000 -0.49634 0.00000 -0.68636 0.07765 39 6D+1 -0.44282 0.00000 -0.05733 0.00000 0.00000 40 6D-1 0.00000 0.02218 0.00000 -0.29716 -0.24418 41 6D+2 0.00000 0.03184 0.00000 0.20087 0.06568 42 6D-2 0.48402 0.00000 -0.34127 0.00000 0.00000 43 4 C 1S 0.00000 -0.03426 0.00000 -0.03862 -0.00323 44 2S 0.00000 -0.21039 0.00000 0.50119 0.06792 45 3S 0.00000 1.61213 0.00000 2.20401 -0.01951 46 4PX 0.01517 0.00000 0.07429 0.00000 0.00000 47 4PY 0.00000 0.08650 0.00000 -0.10619 -0.57224 48 4PZ 0.00000 -0.36216 0.00000 0.22699 -0.08854 49 5PX 0.00999 0.00000 0.11082 0.00000 0.00000 50 5PY 0.00000 0.52895 0.00000 1.46012 -0.43417 51 5PZ 0.00000 -0.56890 0.00000 -0.48110 -0.17056 52 6D 0 0.00000 0.49634 0.00000 0.68636 0.07765 53 6D+1 0.44282 0.00000 -0.05733 0.00000 0.00000 54 6D-1 0.00000 0.02218 0.00000 -0.29716 0.24418 55 6D+2 0.00000 -0.03184 0.00000 -0.20087 0.06568 56 6D-2 0.48402 0.00000 0.34127 0.00000 0.00000 57 5 N 1S 0.00000 0.00000 0.00000 0.00000 -0.03513 58 2S 0.00000 0.00000 0.00000 0.00000 -0.31777 59 3S 0.00000 0.00000 0.00000 0.00000 1.44176 60 4PX 0.00000 0.00000 0.02198 0.00000 0.00000 61 4PY 0.00000 -0.08083 0.00000 -0.22484 0.00000 62 4PZ 0.00000 0.00000 0.00000 0.00000 -0.09092 63 5PX 0.00000 0.00000 -0.40494 0.00000 0.00000 64 5PY 0.00000 1.62168 0.00000 -1.79240 0.00000 65 5PZ 0.00000 0.00000 0.00000 0.00000 -0.70263 66 6D 0 0.00000 0.00000 0.00000 0.00000 0.38261 67 6D+1 0.00000 0.00000 0.74745 0.00000 0.00000 68 6D-1 0.00000 -0.19901 0.00000 0.16473 0.00000 69 6D+2 0.00000 0.00000 0.00000 0.00000 -0.35270 70 6D-2 -0.03883 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 0.00000 0.00000 0.00000 -0.03513 72 2S 0.00000 0.00000 0.00000 0.00000 -0.31777 73 3S 0.00000 0.00000 0.00000 0.00000 1.44176 74 4PX 0.00000 0.00000 0.02198 0.00000 0.00000 75 4PY 0.00000 -0.08083 0.00000 0.22484 0.00000 76 4PZ 0.00000 0.00000 0.00000 0.00000 0.09092 77 5PX 0.00000 0.00000 -0.40494 0.00000 0.00000 78 5PY 0.00000 1.62168 0.00000 1.79240 0.00000 79 5PZ 0.00000 0.00000 0.00000 0.00000 0.70263 80 6D 0 0.00000 0.00000 0.00000 0.00000 0.38261 81 6D+1 0.00000 0.00000 -0.74745 0.00000 0.00000 82 6D-1 0.00000 0.19901 0.00000 0.16473 0.00000 83 6D+2 0.00000 0.00000 0.00000 0.00000 -0.35270 84 6D-2 0.03883 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 0.14931 0.00000 -0.07939 -0.44087 86 2S 0.00000 0.07403 0.00000 -0.03573 -0.32446 87 3PX 0.48653 0.00000 0.12457 0.00000 0.00000 88 3PY 0.00000 -0.31931 0.00000 0.44295 0.53307 89 3PZ 0.00000 0.36585 0.00000 0.00681 0.19953 90 8 H 1S 0.00000 -0.14931 0.00000 0.07939 -0.44087 91 2S 0.00000 -0.07403 0.00000 0.03573 -0.32446 92 3PX -0.48653 0.00000 0.12457 0.00000 0.00000 93 3PY 0.00000 -0.31931 0.00000 0.44295 -0.53307 94 3PZ 0.00000 -0.36585 0.00000 -0.00681 0.19953 95 9 H 1S 0.00000 0.14931 0.00000 0.07939 -0.44087 96 2S 0.00000 0.07403 0.00000 0.03573 -0.32446 97 3PX -0.48653 0.00000 0.12457 0.00000 0.00000 98 3PY 0.00000 -0.31931 0.00000 -0.44295 0.53307 99 3PZ 0.00000 -0.36585 0.00000 0.00681 -0.19953 100 10 H 1S 0.00000 -0.14931 0.00000 -0.07939 -0.44087 101 2S 0.00000 -0.07403 0.00000 -0.03573 -0.32446 102 3PX 0.48653 0.00000 0.12457 0.00000 0.00000 103 3PY 0.00000 -0.31931 0.00000 -0.44295 -0.53307 104 3PZ 0.00000 0.36585 0.00000 -0.00681 -0.19953 91 92 93 94 95 (B1U)--V (B1G)--V (B2G)--V (B2U)--V (B3G)--V Eigenvalues -- 2.53877 2.54889 2.69978 2.81791 2.85145 1 1 C 1S 0.00155 0.00000 0.00000 0.00224 -0.05603 2 2S 0.15242 0.00000 0.00000 -0.47737 -0.59164 3 3S -1.07487 0.00000 0.00000 -0.47077 1.90273 4 4PX 0.00000 -0.15778 0.06884 0.00000 0.00000 5 4PY 0.58048 0.00000 0.00000 -0.52835 0.41430 6 4PZ 0.10219 0.00000 0.00000 -0.26011 0.06548 7 5PX 0.00000 -0.08306 0.21589 0.00000 0.00000 8 5PY 0.55959 0.00000 0.00000 -0.37703 0.52714 9 5PZ 0.67657 0.00000 0.00000 -0.22026 -1.89844 10 6D 0 0.09674 0.00000 0.00000 0.16796 -0.22168 11 6D+1 0.00000 -0.22838 -0.07579 0.00000 0.00000 12 6D-1 0.18409 0.00000 0.00000 -0.39789 -0.19538 13 6D+2 -0.00779 0.00000 0.00000 0.35134 -0.45089 14 6D-2 0.00000 0.20040 -0.53875 0.00000 0.00000 15 2 C 1S 0.00155 0.00000 0.00000 -0.00224 0.05603 16 2S 0.15242 0.00000 0.00000 0.47737 0.59164 17 3S -1.07487 0.00000 0.00000 0.47077 -1.90273 18 4PX 0.00000 0.15778 0.06884 0.00000 0.00000 19 4PY -0.58048 0.00000 0.00000 -0.52835 0.41430 20 4PZ 0.10219 0.00000 0.00000 0.26011 -0.06548 21 5PX 0.00000 0.08306 0.21589 0.00000 0.00000 22 5PY -0.55959 0.00000 0.00000 -0.37703 0.52714 23 5PZ 0.67657 0.00000 0.00000 0.22026 1.89844 24 6D 0 0.09674 0.00000 0.00000 -0.16796 0.22168 25 6D+1 0.00000 0.22838 -0.07579 0.00000 0.00000 26 6D-1 -0.18409 0.00000 0.00000 -0.39789 -0.19538 27 6D+2 -0.00779 0.00000 0.00000 -0.35134 0.45089 28 6D-2 0.00000 0.20040 0.53875 0.00000 0.00000 29 3 C 1S -0.00155 0.00000 0.00000 0.00224 0.05603 30 2S -0.15242 0.00000 0.00000 -0.47737 0.59164 31 3S 1.07487 0.00000 0.00000 -0.47077 -1.90273 32 4PX 0.00000 -0.15778 -0.06884 0.00000 0.00000 33 4PY -0.58048 0.00000 0.00000 -0.52835 -0.41430 34 4PZ 0.10219 0.00000 0.00000 0.26011 0.06548 35 5PX 0.00000 -0.08306 -0.21589 0.00000 0.00000 36 5PY -0.55959 0.00000 0.00000 -0.37703 -0.52714 37 5PZ 0.67657 0.00000 0.00000 0.22026 -1.89844 38 6D 0 -0.09674 0.00000 0.00000 0.16796 0.22168 39 6D+1 0.00000 0.22838 -0.07579 0.00000 0.00000 40 6D-1 0.18409 0.00000 0.00000 0.39789 -0.19538 41 6D+2 0.00779 0.00000 0.00000 0.35134 0.45089 42 6D-2 0.00000 0.20040 0.53875 0.00000 0.00000 43 4 C 1S -0.00155 0.00000 0.00000 -0.00224 -0.05603 44 2S -0.15242 0.00000 0.00000 0.47737 -0.59164 45 3S 1.07487 0.00000 0.00000 0.47077 1.90273 46 4PX 0.00000 0.15778 -0.06884 0.00000 0.00000 47 4PY 0.58048 0.00000 0.00000 -0.52835 -0.41430 48 4PZ 0.10219 0.00000 0.00000 -0.26011 -0.06548 49 5PX 0.00000 0.08306 -0.21589 0.00000 0.00000 50 5PY 0.55959 0.00000 0.00000 -0.37703 -0.52714 51 5PZ 0.67657 0.00000 0.00000 -0.22026 1.89844 52 6D 0 -0.09674 0.00000 0.00000 -0.16796 -0.22168 53 6D+1 0.00000 -0.22838 -0.07579 0.00000 0.00000 54 6D-1 -0.18409 0.00000 0.00000 0.39789 -0.19538 55 6D+2 0.00779 0.00000 0.00000 -0.35134 -0.45089 56 6D-2 0.00000 0.20040 -0.53875 0.00000 0.00000 57 5 N 1S -0.03149 0.00000 0.00000 0.00000 0.00000 58 2S -0.43884 0.00000 0.00000 0.00000 0.00000 59 3S 1.54263 0.00000 0.00000 0.00000 0.00000 60 4PX 0.00000 0.00000 -0.03631 0.00000 0.00000 61 4PY 0.00000 0.00000 0.00000 -0.10149 -0.46784 62 4PZ 0.01492 0.00000 0.00000 0.00000 0.00000 63 5PX 0.00000 0.00000 -0.43733 0.00000 0.00000 64 5PY 0.00000 0.00000 0.00000 0.04705 1.63716 65 5PZ -0.85926 0.00000 0.00000 0.00000 0.00000 66 6D 0 0.36549 0.00000 0.00000 0.00000 0.00000 67 6D+1 0.00000 0.00000 0.69450 0.00000 0.00000 68 6D-1 0.00000 0.00000 0.00000 -0.10067 -0.35917 69 6D+2 -0.31987 0.00000 0.00000 0.00000 0.00000 70 6D-2 0.00000 0.80081 0.00000 0.00000 0.00000 71 6 N 1S 0.03149 0.00000 0.00000 0.00000 0.00000 72 2S 0.43884 0.00000 0.00000 0.00000 0.00000 73 3S -1.54263 0.00000 0.00000 0.00000 0.00000 74 4PX 0.00000 0.00000 0.03631 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 -0.10149 0.46784 76 4PZ 0.01492 0.00000 0.00000 0.00000 0.00000 77 5PX 0.00000 0.00000 0.43733 0.00000 0.00000 78 5PY 0.00000 0.00000 0.00000 0.04705 -1.63716 79 5PZ -0.85926 0.00000 0.00000 0.00000 0.00000 80 6D 0 -0.36549 0.00000 0.00000 0.00000 0.00000 81 6D+1 0.00000 0.00000 0.69450 0.00000 0.00000 82 6D-1 0.00000 0.00000 0.00000 0.10067 -0.35917 83 6D+2 0.31987 0.00000 0.00000 0.00000 0.00000 84 6D-2 0.00000 0.80081 0.00000 0.00000 0.00000 85 7 H 1S -0.40390 0.00000 0.00000 0.85586 -0.30781 86 2S -0.39577 0.00000 0.00000 0.38272 0.06313 87 3PX 0.00000 0.05798 0.24287 0.00000 0.00000 88 3PY 0.54765 0.00000 0.00000 -0.64771 0.02495 89 3PZ 0.18196 0.00000 0.00000 -0.48160 0.46983 90 8 H 1S -0.40390 0.00000 0.00000 -0.85586 0.30781 91 2S -0.39577 0.00000 0.00000 -0.38272 -0.06313 92 3PX 0.00000 -0.05798 0.24287 0.00000 0.00000 93 3PY -0.54765 0.00000 0.00000 -0.64771 0.02495 94 3PZ 0.18196 0.00000 0.00000 0.48160 -0.46983 95 9 H 1S 0.40390 0.00000 0.00000 0.85586 0.30781 96 2S 0.39577 0.00000 0.00000 0.38272 -0.06313 97 3PX 0.00000 0.05798 -0.24287 0.00000 0.00000 98 3PY -0.54765 0.00000 0.00000 -0.64771 -0.02495 99 3PZ 0.18196 0.00000 0.00000 0.48160 0.46983 100 10 H 1S 0.40390 0.00000 0.00000 -0.85586 -0.30781 101 2S 0.39577 0.00000 0.00000 -0.38272 0.06313 102 3PX 0.00000 -0.05798 -0.24287 0.00000 0.00000 103 3PY 0.54765 0.00000 0.00000 -0.64771 -0.02495 104 3PZ 0.18196 0.00000 0.00000 -0.48160 -0.46983 96 97 98 99 100 (AU)--V (B1U)--V (AG)--V (B2U)--V (AG)--V Eigenvalues -- 2.85629 2.87712 2.89885 3.13151 3.17666 1 1 C 1S 0.00000 -0.05405 0.00481 -0.00943 0.02725 2 2S 0.00000 0.00896 -0.51745 -0.50207 0.07390 3 3S 0.00000 2.90894 -0.96607 -0.55701 -0.54949 4 4PX -0.01598 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00686 -0.17801 0.48604 0.25872 6 4PZ 0.00000 0.34667 -0.33003 -0.08853 -0.34811 7 5PX 0.01764 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 -0.05557 0.10210 0.21483 0.23668 9 5PZ 0.00000 -0.94512 -0.15399 -0.39093 -0.16679 10 6D 0 0.00000 -0.23432 0.13019 0.24669 -0.45398 11 6D+1 -0.48911 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 -0.43950 -0.32412 0.25438 0.20808 13 6D+2 0.00000 -0.67086 0.38703 0.15213 -0.07925 14 6D-2 0.33311 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 -0.05405 0.00481 0.00943 0.02725 16 2S 0.00000 0.00896 -0.51745 0.50207 0.07390 17 3S 0.00000 2.90894 -0.96607 0.55701 -0.54949 18 4PX 0.01598 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 -0.00686 0.17801 0.48604 -0.25872 20 4PZ 0.00000 0.34667 -0.33003 0.08853 -0.34811 21 5PX -0.01764 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.05557 -0.10210 0.21483 -0.23668 23 5PZ 0.00000 -0.94512 -0.15399 0.39093 -0.16679 24 6D 0 0.00000 -0.23432 0.13019 -0.24669 -0.45398 25 6D+1 0.48911 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.43950 0.32412 0.25438 -0.20808 27 6D+2 0.00000 -0.67086 0.38703 -0.15213 -0.07925 28 6D-2 0.33311 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.00000 0.05405 0.00481 -0.00943 0.02725 30 2S 0.00000 -0.00896 -0.51745 -0.50207 0.07390 31 3S 0.00000 -2.90894 -0.96607 -0.55701 -0.54949 32 4PX 0.01598 0.00000 0.00000 0.00000 0.00000 33 4PY 0.00000 -0.00686 -0.17801 0.48604 0.25872 34 4PZ 0.00000 0.34667 0.33003 0.08853 0.34811 35 5PX -0.01764 0.00000 0.00000 0.00000 0.00000 36 5PY 0.00000 0.05557 0.10210 0.21483 0.23668 37 5PZ 0.00000 -0.94512 0.15399 0.39093 0.16679 38 6D 0 0.00000 0.23432 0.13019 0.24669 -0.45398 39 6D+1 -0.48911 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00000 -0.43950 0.32412 -0.25438 -0.20808 41 6D+2 0.00000 0.67086 0.38703 0.15213 -0.07925 42 6D-2 -0.33311 0.00000 0.00000 0.00000 0.00000 43 4 C 1S 0.00000 0.05405 0.00481 0.00943 0.02725 44 2S 0.00000 -0.00896 -0.51745 0.50207 0.07390 45 3S 0.00000 -2.90894 -0.96607 0.55701 -0.54949 46 4PX -0.01598 0.00000 0.00000 0.00000 0.00000 47 4PY 0.00000 0.00686 0.17801 0.48604 -0.25872 48 4PZ 0.00000 0.34667 0.33003 -0.08853 0.34811 49 5PX 0.01764 0.00000 0.00000 0.00000 0.00000 50 5PY 0.00000 -0.05557 -0.10210 0.21483 -0.23668 51 5PZ 0.00000 -0.94512 0.15399 -0.39093 0.16679 52 6D 0 0.00000 0.23432 0.13019 -0.24669 -0.45398 53 6D+1 0.48911 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.00000 0.43950 -0.32412 -0.25438 0.20808 55 6D+2 0.00000 0.67086 0.38703 -0.15213 -0.07925 56 6D-2 -0.33311 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.00000 0.03646 -0.05041 0.00000 -0.04038 58 2S 0.00000 -0.27371 -0.71779 0.00000 -0.34112 59 3S 0.00000 -1.45434 1.96611 0.00000 1.52027 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 0.00000 0.00000 0.13675 0.00000 62 4PZ 0.00000 0.34112 0.02406 0.00000 0.00011 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00000 0.00000 0.00000 1.19524 0.00000 65 5PZ 0.00000 0.85242 -0.84998 0.00000 -0.17263 66 6D 0 0.00000 -0.19987 0.43874 0.00000 -0.54909 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.00000 0.00000 -0.96650 0.00000 69 6D+2 0.00000 0.39866 -0.36109 0.00000 -0.68002 70 6D-2 0.80382 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 -0.03646 -0.05041 0.00000 -0.04038 72 2S 0.00000 0.27371 -0.71779 0.00000 -0.34112 73 3S 0.00000 1.45434 1.96611 0.00000 1.52027 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 0.13675 0.00000 76 4PZ 0.00000 0.34112 -0.02406 0.00000 -0.00011 77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 5PY 0.00000 0.00000 0.00000 1.19524 0.00000 79 5PZ 0.00000 0.85242 0.84998 0.00000 0.17263 80 6D 0 0.00000 0.19987 0.43874 0.00000 -0.54909 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.00000 0.00000 0.96650 0.00000 83 6D+2 0.00000 -0.39866 -0.36109 0.00000 -0.68002 84 6D-2 -0.80382 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 -0.43517 0.69002 -0.05564 -0.11807 86 2S 0.00000 -0.16730 0.21224 -0.03795 0.02201 87 3PX -0.01797 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.10738 -0.52118 0.15644 -0.07945 89 3PZ 0.00000 0.52621 -0.33163 -0.04617 0.26413 90 8 H 1S 0.00000 -0.43517 0.69002 0.05564 -0.11807 91 2S 0.00000 -0.16730 0.21224 0.03795 0.02201 92 3PX 0.01797 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 -0.10738 0.52118 0.15644 0.07945 94 3PZ 0.00000 0.52621 -0.33163 0.04617 0.26413 95 9 H 1S 0.00000 0.43517 0.69002 -0.05564 -0.11807 96 2S 0.00000 0.16730 0.21224 -0.03795 0.02201 97 3PX 0.01797 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 -0.10738 -0.52118 0.15644 -0.07945 99 3PZ 0.00000 0.52621 0.33163 0.04617 -0.26413 100 10 H 1S 0.00000 0.43517 0.69002 0.05564 -0.11807 101 2S 0.00000 0.16730 0.21224 0.03795 0.02201 102 3PX -0.01797 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.10738 0.52118 0.15644 0.07945 104 3PZ 0.00000 0.52621 0.33163 -0.04617 -0.26413 101 102 103 104 (B1U)--V (B3G)--V (B3G)--V (B1U)--V Eigenvalues -- 3.20414 3.23599 3.32525 3.77329 1 1 C 1S 0.01988 -0.03369 -0.02656 0.00292 2 2S -0.58007 0.05392 0.11043 -0.10175 3 3S -2.31451 1.36091 1.23726 0.23129 4 4PX 0.00000 0.00000 0.00000 0.00000 5 4PY 0.06776 -0.23386 0.40008 0.25539 6 4PZ -0.04839 0.47576 0.22636 0.20287 7 5PX 0.00000 0.00000 0.00000 0.00000 8 5PY 0.90985 -0.60329 0.12618 0.44549 9 5PZ 0.27971 0.16703 -0.23887 -0.13486 10 6D 0 -0.47652 -0.44882 -0.03525 -0.50156 11 6D+1 0.00000 0.00000 0.00000 0.00000 12 6D-1 -0.45903 -0.32789 1.12829 1.08378 13 6D+2 0.17228 -0.50918 -0.39637 -0.28288 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.01988 0.03369 0.02656 0.00292 16 2S -0.58007 -0.05392 -0.11043 -0.10175 17 3S -2.31451 -1.36091 -1.23726 0.23129 18 4PX 0.00000 0.00000 0.00000 0.00000 19 4PY -0.06776 -0.23386 0.40008 -0.25539 20 4PZ -0.04839 -0.47576 -0.22636 0.20287 21 5PX 0.00000 0.00000 0.00000 0.00000 22 5PY -0.90985 -0.60329 0.12618 -0.44549 23 5PZ 0.27971 -0.16703 0.23887 -0.13486 24 6D 0 -0.47652 0.44882 0.03525 -0.50156 25 6D+1 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.45903 -0.32789 1.12829 -1.08378 27 6D+2 0.17228 0.50918 0.39637 -0.28288 28 6D-2 0.00000 0.00000 0.00000 0.00000 29 3 C 1S -0.01988 0.03369 0.02656 -0.00292 30 2S 0.58007 -0.05392 -0.11043 0.10175 31 3S 2.31451 -1.36091 -1.23726 -0.23129 32 4PX 0.00000 0.00000 0.00000 0.00000 33 4PY -0.06776 0.23386 -0.40008 -0.25539 34 4PZ -0.04839 0.47576 0.22636 0.20287 35 5PX 0.00000 0.00000 0.00000 0.00000 36 5PY -0.90985 0.60329 -0.12618 -0.44549 37 5PZ 0.27971 0.16703 -0.23887 -0.13486 38 6D 0 0.47652 0.44882 0.03525 0.50156 39 6D+1 0.00000 0.00000 0.00000 0.00000 40 6D-1 -0.45903 -0.32789 1.12829 1.08378 41 6D+2 -0.17228 0.50918 0.39637 0.28288 42 6D-2 0.00000 0.00000 0.00000 0.00000 43 4 C 1S -0.01988 -0.03369 -0.02656 -0.00292 44 2S 0.58007 0.05392 0.11043 0.10175 45 3S 2.31451 1.36091 1.23726 -0.23129 46 4PX 0.00000 0.00000 0.00000 0.00000 47 4PY 0.06776 0.23386 -0.40008 0.25539 48 4PZ -0.04839 -0.47576 -0.22636 0.20287 49 5PX 0.00000 0.00000 0.00000 0.00000 50 5PY 0.90985 0.60329 -0.12618 0.44549 51 5PZ 0.27971 -0.16703 0.23887 -0.13486 52 6D 0 0.47652 -0.44882 -0.03525 0.50156 53 6D+1 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.45903 -0.32789 1.12829 -1.08378 55 6D+2 -0.17228 -0.50918 -0.39637 0.28288 56 6D-2 0.00000 0.00000 0.00000 0.00000 57 5 N 1S -0.07845 0.00000 0.00000 -0.00974 58 2S -1.11783 0.00000 0.00000 0.28270 59 3S 3.36716 0.00000 0.00000 0.80351 60 4PX 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 -0.32079 0.38927 0.00000 62 4PZ 0.12794 0.00000 0.00000 -0.07267 63 5PX 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00000 -1.15058 0.13611 0.00000 65 5PZ -1.00185 0.00000 0.00000 0.15944 66 6D 0 -0.03461 0.00000 0.00000 -0.77449 67 6D+1 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.95064 -0.08546 0.00000 69 6D+2 -0.57056 0.00000 0.00000 -0.56450 70 6D-2 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.07845 0.00000 0.00000 0.00974 72 2S 1.11783 0.00000 0.00000 -0.28270 73 3S -3.36716 0.00000 0.00000 -0.80351 74 4PX 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 0.32079 -0.38927 0.00000 76 4PZ 0.12794 0.00000 0.00000 -0.07267 77 5PX 0.00000 0.00000 0.00000 0.00000 78 5PY 0.00000 1.15058 -0.13611 0.00000 79 5PZ -1.00185 0.00000 0.00000 0.15944 80 6D 0 0.03461 0.00000 0.00000 0.77449 81 6D+1 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.95064 -0.08546 0.00000 83 6D+2 0.57056 0.00000 0.00000 0.56450 84 6D-2 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.46538 -0.18445 -1.04590 -0.79594 86 2S -0.02062 0.00099 -0.17390 -0.12926 87 3PX 0.00000 0.00000 0.00000 0.00000 88 3PY -0.51571 -0.02155 0.69468 0.36750 89 3PZ 0.02821 0.30544 0.22769 0.24444 90 8 H 1S 0.46538 0.18445 1.04590 -0.79594 91 2S -0.02062 -0.00099 0.17390 -0.12926 92 3PX 0.00000 0.00000 0.00000 0.00000 93 3PY 0.51571 -0.02155 0.69468 -0.36750 94 3PZ 0.02821 -0.30544 -0.22769 0.24444 95 9 H 1S -0.46538 0.18445 1.04590 0.79594 96 2S 0.02062 -0.00099 0.17390 0.12926 97 3PX 0.00000 0.00000 0.00000 0.00000 98 3PY 0.51571 0.02155 -0.69468 -0.36750 99 3PZ 0.02821 0.30544 0.22769 0.24444 100 10 H 1S -0.46538 -0.18445 -1.04590 0.79594 101 2S 0.02062 0.00099 -0.17390 0.12926 102 3PX 0.00000 0.00000 0.00000 0.00000 103 3PY -0.51571 0.02155 -0.69468 0.36750 104 3PZ 0.02821 -0.30544 -0.22769 0.24444 Alpha Density Matrix: 1 2 3 4 5 1 1 C 1S 1.03084 2 2S -0.05629 0.15265 3 3S -0.05578 0.10394 0.08249 4 4PX 0.00000 0.00000 0.00000 0.14945 5 4PY -0.00200 -0.00093 0.01718 0.00000 0.19611 6 4PZ 0.00267 -0.00571 -0.01208 0.00000 0.00262 7 5PX 0.00000 0.00000 0.00000 0.10849 0.00000 8 5PY -0.00396 0.00421 0.00627 0.00000 0.06305 9 5PZ 0.01082 -0.01905 -0.01796 0.00000 0.00972 10 6D 0 -0.00109 0.00284 0.00282 0.00000 0.00141 11 6D+1 0.00000 0.00000 0.00000 -0.00366 0.00000 12 6D-1 0.00088 -0.00191 0.00009 0.00000 0.01515 13 6D+2 0.00136 -0.00433 -0.00146 0.00000 0.00502 14 6D-2 0.00000 0.00000 0.00000 -0.00872 0.00000 15 2 C 1S -0.00167 0.00274 0.00885 0.00000 -0.00666 16 2S 0.00274 -0.00537 -0.01296 0.00000 0.01751 17 3S 0.00885 -0.01296 -0.01145 0.00000 0.02422 18 4PX 0.00000 0.00000 0.00000 -0.01580 0.00000 19 4PY 0.00666 -0.01751 -0.02422 0.00000 0.02751 20 4PZ 0.00209 -0.00300 -0.01133 0.00000 0.00780 21 5PX 0.00000 0.00000 0.00000 -0.02102 0.00000 22 5PY 0.01153 -0.02278 -0.01833 0.00000 0.02675 23 5PZ -0.00534 0.00693 0.00389 0.00000 0.00608 24 6D 0 0.00176 -0.00407 -0.00140 0.00000 0.00770 25 6D+1 0.00000 0.00000 0.00000 0.00721 0.00000 26 6D-1 0.00141 -0.00352 -0.00310 0.00000 0.00575 27 6D+2 0.00051 -0.00161 0.00071 0.00000 0.00569 28 6D-2 0.00000 0.00000 0.00000 0.00658 0.00000 29 3 C 1S 0.00819 -0.01712 -0.00040 0.00000 0.00096 30 2S -0.01712 0.03288 0.00241 0.00000 -0.00433 31 3S -0.00040 0.00241 -0.01063 0.00000 -0.00289 32 4PX 0.00000 0.00000 0.00000 0.10197 0.00000 33 4PY 0.00096 -0.00433 -0.00289 0.00000 0.00733 34 4PZ -0.03791 0.07876 0.07341 0.00000 -0.00028 35 5PX 0.00000 0.00000 0.00000 0.06982 0.00000 36 5PY 0.00497 -0.00935 -0.00950 0.00000 0.00413 37 5PZ -0.00514 0.01303 0.01119 0.00000 0.00197 38 6D 0 -0.00492 0.00951 0.00817 0.00000 0.00024 39 6D+1 0.00000 0.00000 0.00000 0.00962 0.00000 40 6D-1 -0.00035 0.00065 0.00189 0.00000 0.01025 41 6D+2 -0.00107 0.00276 0.00372 0.00000 -0.00038 42 6D-2 0.00000 0.00000 0.00000 -0.00125 0.00000 43 4 C 1S -0.00167 0.00364 -0.00277 0.00000 -0.00368 44 2S 0.00364 -0.00762 -0.00019 0.00000 0.00683 45 3S -0.00277 -0.00019 0.00863 0.00000 0.01269 46 4PX 0.00000 0.00000 0.00000 -0.06328 0.00000 47 4PY 0.00368 -0.00683 -0.01269 0.00000 0.00405 48 4PZ 0.00175 -0.00524 -0.00586 0.00000 0.01220 49 5PX 0.00000 0.00000 0.00000 -0.05968 0.00000 50 5PY -0.00187 0.00347 0.00343 0.00000 -0.00168 51 5PZ -0.00077 -0.00169 0.00084 0.00000 0.00904 52 6D 0 -0.00065 0.00122 0.00209 0.00000 -0.00005 53 6D+1 0.00000 0.00000 0.00000 -0.00124 0.00000 54 6D-1 0.00066 -0.00166 -0.00276 0.00000 0.00189 55 6D+2 -0.00022 0.00031 0.00083 0.00000 0.00021 56 6D-2 0.00000 0.00000 0.00000 -0.00090 0.00000 57 5 N 1S 0.00633 -0.01061 0.00545 0.00000 0.02507 58 2S -0.01051 0.01723 -0.00653 0.00000 -0.05063 59 3S -0.01059 0.00937 -0.00705 0.00000 -0.04154 60 4PX 0.00000 0.00000 0.00000 0.10199 0.00000 61 4PY -0.03136 0.06741 0.04653 0.00000 -0.11597 62 4PZ 0.02213 -0.05133 -0.01394 0.00000 0.08619 63 5PX 0.00000 0.00000 0.00000 0.07144 0.00000 64 5PY -0.01501 0.02887 0.01951 0.00000 -0.05056 65 5PZ 0.01592 -0.03471 -0.00935 0.00000 0.05239 66 6D 0 -0.00069 0.00145 0.00012 0.00000 -0.00565 67 6D+1 0.00000 0.00000 0.00000 -0.00781 0.00000 68 6D-1 0.00373 -0.00768 -0.00539 0.00000 0.01068 69 6D+2 0.00205 -0.00345 -0.00143 0.00000 0.00086 70 6D-2 0.00000 0.00000 0.00000 0.00664 0.00000 71 6 N 1S -0.00061 0.00052 -0.00484 0.00000 -0.00182 72 2S 0.00076 -0.00066 0.00792 0.00000 0.00298 73 3S 0.00253 -0.00201 0.01233 0.00000 0.01248 74 4PX 0.00000 0.00000 0.00000 -0.00154 0.00000 75 4PY 0.00337 -0.00799 -0.01857 0.00000 0.00480 76 4PZ 0.00909 -0.01823 -0.04273 0.00000 0.00321 77 5PX 0.00000 0.00000 0.00000 -0.00603 0.00000 78 5PY 0.00196 -0.00372 -0.00844 0.00000 0.00497 79 5PZ 0.00898 -0.01767 -0.03606 0.00000 0.00305 80 6D 0 -0.00034 0.00082 -0.00034 0.00000 0.00034 81 6D+1 0.00000 0.00000 0.00000 0.00092 0.00000 82 6D-1 -0.00056 0.00124 -0.00020 0.00000 -0.00069 83 6D+2 -0.00073 0.00141 0.00190 0.00000 0.00062 84 6D-2 0.00000 0.00000 0.00000 0.00664 0.00000 85 7 H 1S -0.04127 0.08094 0.06252 0.00000 0.14291 86 2S -0.00595 0.01381 0.01062 0.00000 0.04612 87 3PX 0.00000 0.00000 0.00000 0.00512 0.00000 88 3PY 0.00480 -0.00858 -0.00614 0.00000 -0.00746 89 3PZ 0.00270 -0.00512 -0.00439 0.00000 -0.00779 90 8 H 1S -0.00380 0.01274 0.00558 0.00000 -0.02051 91 2S 0.00131 0.00063 -0.00214 0.00000 -0.01460 92 3PX 0.00000 0.00000 0.00000 -0.00071 0.00000 93 3PY -0.00017 0.00052 -0.00012 0.00000 -0.00006 94 3PZ -0.00004 0.00011 -0.00028 0.00000 -0.00091 95 9 H 1S 0.00870 -0.02041 -0.03700 0.00000 -0.00846 96 2S 0.00449 -0.00928 -0.01426 0.00000 -0.01223 97 3PX 0.00000 0.00000 0.00000 0.00353 0.00000 98 3PY -0.00050 0.00093 0.00234 0.00000 -0.00123 99 3PZ -0.00056 0.00120 0.00030 0.00000 -0.00051 100 10 H 1S -0.00061 0.00113 0.00669 0.00000 -0.00289 101 2S -0.00097 0.00161 0.00199 0.00000 -0.00013 102 3PX 0.00000 0.00000 0.00000 -0.00229 0.00000 103 3PY -0.00005 0.00012 0.00079 0.00000 -0.00045 104 3PZ 0.00001 0.00002 0.00073 0.00000 0.00020 6 7 8 9 10 6 4PZ 0.20668 7 5PX 0.00000 0.08032 8 5PY 0.01540 0.00000 0.02792 9 5PZ 0.05353 0.00000 0.00529 0.01892 10 6D 0 -0.01335 0.00000 -0.00263 -0.00303 0.00186 11 6D+1 0.00000 -0.00251 0.00000 0.00000 0.00000 12 6D-1 -0.00289 0.00000 0.00613 -0.00004 -0.00044 13 6D+2 -0.00765 0.00000 -0.00036 -0.00097 0.00099 14 6D-2 0.00000 -0.00610 0.00000 0.00000 0.00000 15 2 C 1S 0.00209 0.00000 -0.01153 -0.00534 0.00176 16 2S -0.00300 0.00000 0.02278 0.00693 -0.00407 17 3S -0.01133 0.00000 0.01833 0.00389 -0.00140 18 4PX 0.00000 -0.02102 0.00000 0.00000 0.00000 19 4PY -0.00780 0.00000 0.02675 -0.00608 -0.00770 20 4PZ -0.00089 0.00000 0.00927 0.00526 -0.00374 21 5PX 0.00000 -0.02118 0.00000 0.00000 0.00000 22 5PY -0.00927 0.00000 0.00948 0.00027 -0.00064 23 5PZ 0.00526 0.00000 -0.00027 0.00239 0.00007 24 6D 0 -0.00374 0.00000 0.00064 0.00007 0.00091 25 6D+1 0.00000 0.00600 0.00000 0.00000 0.00000 26 6D-1 -0.00344 0.00000 0.00250 -0.00051 -0.00012 27 6D+2 -0.00106 0.00000 -0.00006 0.00008 0.00077 28 6D-2 0.00000 0.00442 0.00000 0.00000 0.00000 29 3 C 1S 0.03791 0.00000 0.00497 0.00514 -0.00492 30 2S -0.07876 0.00000 -0.00935 -0.01303 0.00951 31 3S -0.07341 0.00000 -0.00950 -0.01119 0.00817 32 4PX 0.00000 0.06982 0.00000 0.00000 0.00000 33 4PY 0.00028 0.00000 0.00413 -0.00197 0.00024 34 4PZ -0.15776 0.00000 -0.01298 -0.05398 0.01103 35 5PX 0.00000 0.04883 0.00000 0.00000 0.00000 36 5PY 0.01298 0.00000 -0.00146 0.00587 0.00049 37 5PZ -0.05398 0.00000 -0.00587 -0.01380 0.00472 38 6D 0 -0.01103 0.00000 0.00049 -0.00472 0.00064 39 6D+1 0.00000 0.00737 0.00000 0.00000 0.00000 40 6D-1 0.00022 0.00000 0.00418 0.00018 -0.00005 41 6D+2 -0.00416 0.00000 0.00011 -0.00237 0.00010 42 6D-2 0.00000 -0.00002 0.00000 0.00000 0.00000 43 4 C 1S -0.00175 0.00000 0.00187 0.00077 -0.00065 44 2S 0.00524 0.00000 -0.00347 0.00169 0.00122 45 3S 0.00586 0.00000 -0.00343 -0.00084 0.00209 46 4PX 0.00000 -0.05968 0.00000 0.00000 0.00000 47 4PY 0.01220 0.00000 -0.00168 0.00904 0.00005 48 4PZ -0.00734 0.00000 0.00710 0.00194 0.00199 49 5PX 0.00000 -0.05267 0.00000 0.00000 0.00000 50 5PY 0.00710 0.00000 0.00210 0.00016 -0.00119 51 5PZ 0.00194 0.00000 0.00016 0.00151 0.00135 52 6D 0 -0.00199 0.00000 0.00119 -0.00135 -0.00009 53 6D+1 0.00000 -0.00114 0.00000 0.00000 0.00000 54 6D-1 -0.00030 0.00000 0.00123 0.00035 -0.00034 55 6D+2 -0.00113 0.00000 0.00081 -0.00081 -0.00005 56 6D-2 0.00000 -0.00167 0.00000 0.00000 0.00000 57 5 N 1S -0.01489 0.00000 0.00448 -0.00359 0.00029 58 2S 0.03045 0.00000 -0.01585 0.00722 0.00014 59 3S 0.02308 0.00000 -0.01612 0.00552 0.00177 60 4PX 0.00000 0.07061 0.00000 0.00000 0.00000 61 4PY 0.07533 0.00000 -0.04795 0.00588 0.00231 62 4PZ -0.04759 0.00000 -0.01102 0.00303 0.01677 63 5PX 0.00000 0.05007 0.00000 0.00000 0.00000 64 5PY 0.03658 0.00000 -0.02071 0.00368 0.00087 65 5PZ -0.04865 0.00000 -0.01250 -0.00240 0.01337 66 6D 0 -0.00241 0.00000 -0.00062 -0.00142 -0.00041 67 6D+1 0.00000 -0.00528 0.00000 0.00000 0.00000 68 6D-1 -0.00302 0.00000 0.00466 0.00061 -0.00045 69 6D+2 -0.00490 0.00000 -0.00099 -0.00102 0.00055 70 6D-2 0.00000 0.00520 0.00000 0.00000 0.00000 71 6 N 1S -0.00243 0.00000 -0.00125 0.00145 -0.00022 72 2S 0.00672 0.00000 0.00634 -0.00228 -0.00009 73 3S 0.00259 0.00000 0.00813 -0.00425 0.00086 74 4PX 0.00000 -0.01371 0.00000 0.00000 0.00000 75 4PY 0.01611 0.00000 0.00766 0.01093 -0.00045 76 4PZ 0.03697 0.00000 -0.01390 0.03060 0.00122 77 5PX 0.00000 -0.01302 0.00000 0.00000 0.00000 78 5PY 0.01076 0.00000 0.00469 0.00581 -0.00043 79 5PZ 0.04068 0.00000 -0.00930 0.02686 -0.00025 80 6D 0 -0.00145 0.00000 -0.00061 0.00031 0.00024 81 6D+1 0.00000 -0.00034 0.00000 0.00000 0.00000 82 6D-1 -0.00203 0.00000 -0.00004 -0.00017 0.00022 83 6D+2 -0.00227 0.00000 0.00036 -0.00107 0.00005 84 6D-2 0.00000 0.00520 0.00000 0.00000 0.00000 85 7 H 1S 0.09212 0.00000 0.05816 0.02058 -0.00490 86 2S 0.03391 0.00000 0.01868 0.00925 -0.00231 87 3PX 0.00000 0.00373 0.00000 0.00000 0.00000 88 3PY -0.00691 0.00000 -0.00319 -0.00114 0.00025 89 3PZ 0.00038 0.00000 -0.00230 0.00028 -0.00031 90 8 H 1S 0.01221 0.00000 -0.00511 0.01189 0.00043 91 2S 0.00675 0.00000 -0.00569 0.00491 0.00015 92 3PX 0.00000 -0.00084 0.00000 0.00000 0.00000 93 3PY 0.00049 0.00000 0.00056 0.00088 -0.00009 94 3PZ 0.00030 0.00000 0.00007 -0.00052 -0.00028 95 9 H 1S 0.03076 0.00000 -0.00084 0.01721 0.00017 96 2S 0.01967 0.00000 -0.00173 0.00748 -0.00132 97 3PX 0.00000 0.00244 0.00000 0.00000 0.00000 98 3PY -0.00086 0.00000 -0.00049 -0.00105 -0.00017 99 3PZ -0.00307 0.00000 -0.00026 -0.00081 0.00034 100 10 H 1S 0.00273 0.00000 -0.00247 -0.00361 -0.00106 101 2S 0.00478 0.00000 0.00167 -0.00065 -0.00149 102 3PX 0.00000 -0.00213 0.00000 0.00000 0.00000 103 3PY 0.00039 0.00000 -0.00051 -0.00022 0.00002 104 3PZ -0.00065 0.00000 0.00013 -0.00056 0.00002 11 12 13 14 15 11 6D+1 0.00077 12 6D-1 0.00000 0.00263 13 6D+2 0.00000 0.00025 0.00092 14 6D-2 -0.00029 0.00000 0.00000 0.00096 15 2 C 1S 0.00000 -0.00141 0.00051 0.00000 1.03084 16 2S 0.00000 0.00352 -0.00161 0.00000 -0.05629 17 3S 0.00000 0.00310 0.00071 0.00000 -0.05578 18 4PX 0.00721 0.00000 0.00000 -0.00658 0.00000 19 4PY 0.00000 0.00575 -0.00569 0.00000 0.00200 20 4PZ 0.00000 0.00344 -0.00106 0.00000 0.00267 21 5PX 0.00600 0.00000 0.00000 -0.00442 0.00000 22 5PY 0.00000 0.00250 0.00006 0.00000 0.00396 23 5PZ 0.00000 0.00051 0.00008 0.00000 0.01082 24 6D 0 0.00000 0.00012 0.00077 0.00000 -0.00109 25 6D+1 0.00005 0.00000 0.00000 -0.00043 0.00000 26 6D-1 0.00000 0.00036 -0.00003 0.00000 -0.00088 27 6D+2 0.00000 0.00003 0.00066 0.00000 0.00136 28 6D-2 0.00043 0.00000 0.00000 -0.00093 0.00000 29 3 C 1S 0.00000 0.00035 -0.00107 0.00000 -0.00167 30 2S 0.00000 -0.00065 0.00276 0.00000 0.00364 31 3S 0.00000 -0.00189 0.00372 0.00000 -0.00277 32 4PX -0.00962 0.00000 0.00000 -0.00125 0.00000 33 4PY 0.00000 -0.01025 -0.00038 0.00000 -0.00368 34 4PZ 0.00000 0.00022 0.00416 0.00000 0.00175 35 5PX -0.00737 0.00000 0.00000 -0.00002 0.00000 36 5PY 0.00000 -0.00418 0.00011 0.00000 0.00187 37 5PZ 0.00000 0.00018 0.00237 0.00000 -0.00077 38 6D 0 0.00000 0.00005 0.00010 0.00000 -0.00065 39 6D+1 -0.00002 0.00000 0.00000 -0.00065 0.00000 40 6D-1 0.00000 0.00173 0.00028 0.00000 -0.00066 41 6D+2 0.00000 -0.00028 0.00003 0.00000 -0.00022 42 6D-2 0.00065 0.00000 0.00000 -0.00022 0.00000 43 4 C 1S 0.00000 0.00066 -0.00022 0.00000 0.00819 44 2S 0.00000 -0.00166 0.00031 0.00000 -0.01712 45 3S 0.00000 -0.00276 0.00083 0.00000 -0.00040 46 4PX 0.00124 0.00000 0.00000 0.00090 0.00000 47 4PY 0.00000 -0.00189 -0.00021 0.00000 -0.00096 48 4PZ 0.00000 0.00030 0.00113 0.00000 -0.03791 49 5PX 0.00114 0.00000 0.00000 0.00167 0.00000 50 5PY 0.00000 -0.00123 -0.00081 0.00000 -0.00497 51 5PZ 0.00000 -0.00035 0.00081 0.00000 -0.00514 52 6D 0 0.00000 -0.00034 -0.00005 0.00000 -0.00492 53 6D+1 0.00070 0.00000 0.00000 -0.00051 0.00000 54 6D-1 0.00000 0.00067 -0.00027 0.00000 0.00035 55 6D+2 0.00000 -0.00027 0.00000 0.00000 -0.00107 56 6D-2 -0.00051 0.00000 0.00000 0.00025 0.00000 57 5 N 1S 0.00000 0.00657 0.00216 0.00000 0.00633 58 2S 0.00000 -0.01277 -0.00354 0.00000 -0.01051 59 3S 0.00000 -0.01356 -0.00196 0.00000 -0.01059 60 4PX 0.00510 0.00000 0.00000 -0.01271 0.00000 61 4PY 0.00000 -0.01491 -0.00306 0.00000 0.03136 62 4PZ 0.00000 -0.00480 0.01354 0.00000 0.02213 63 5PX 0.00395 0.00000 0.00000 -0.00907 0.00000 64 5PY 0.00000 -0.00675 -0.00144 0.00000 0.01501 65 5PZ 0.00000 -0.00503 0.00993 0.00000 0.01592 66 6D 0 0.00000 0.00007 -0.00046 0.00000 -0.00069 67 6D+1 -0.00031 0.00000 0.00000 0.00094 0.00000 68 6D-1 0.00000 0.00125 0.00018 0.00000 -0.00373 69 6D+2 0.00000 0.00002 0.00047 0.00000 0.00205 70 6D-2 -0.00044 0.00000 0.00000 -0.00009 0.00000 71 6 N 1S 0.00000 -0.00154 -0.00051 0.00000 -0.00061 72 2S 0.00000 0.00279 0.00072 0.00000 0.00076 73 3S 0.00000 0.00227 0.00179 0.00000 0.00253 74 4PX -0.00792 0.00000 0.00000 0.00358 0.00000 75 4PY 0.00000 0.00712 0.00004 0.00000 -0.00337 76 4PZ 0.00000 0.00348 -0.00029 0.00000 0.00909 77 5PX -0.00579 0.00000 0.00000 0.00312 0.00000 78 5PY 0.00000 0.00329 -0.00011 0.00000 -0.00196 79 5PZ 0.00000 0.00219 -0.00074 0.00000 0.00898 80 6D 0 0.00000 0.00029 0.00007 0.00000 -0.00034 81 6D+1 -0.00056 0.00000 0.00000 0.00015 0.00000 82 6D-1 0.00000 0.00058 0.00008 0.00000 0.00056 83 6D+2 0.00000 0.00003 0.00006 0.00000 -0.00073 84 6D-2 -0.00044 0.00000 0.00000 -0.00009 0.00000 85 7 H 1S 0.00000 0.01060 -0.00307 0.00000 -0.00380 86 2S 0.00000 0.00429 -0.00102 0.00000 0.00131 87 3PX -0.00013 0.00000 0.00000 -0.00029 0.00000 88 3PY 0.00000 -0.00028 0.00034 0.00000 0.00017 89 3PZ 0.00000 -0.00046 -0.00016 0.00000 -0.00004 90 8 H 1S 0.00000 -0.00110 0.00159 0.00000 -0.04127 91 2S 0.00000 -0.00106 0.00039 0.00000 -0.00595 92 3PX 0.00025 0.00000 0.00000 -0.00022 0.00000 93 3PY 0.00000 0.00006 0.00006 0.00000 -0.00480 94 3PZ 0.00000 0.00008 -0.00029 0.00000 0.00270 95 9 H 1S 0.00000 -0.00865 -0.00115 0.00000 -0.00061 96 2S 0.00000 -0.00313 -0.00113 0.00000 -0.00097 97 3PX -0.00033 0.00000 0.00000 -0.00004 0.00000 98 3PY 0.00000 0.00031 -0.00002 0.00000 0.00005 99 3PZ 0.00000 -0.00048 0.00007 0.00000 0.00001 100 10 H 1S 0.00000 0.00162 -0.00078 0.00000 0.00870 101 2S 0.00000 0.00165 -0.00092 0.00000 0.00449 102 3PX 0.00005 0.00000 0.00000 0.00003 0.00000 103 3PY 0.00000 -0.00005 0.00001 0.00000 0.00050 104 3PZ 0.00000 -0.00004 0.00001 0.00000 -0.00056 16 17 18 19 20 16 2S 0.15265 17 3S 0.10394 0.08249 18 4PX 0.00000 0.00000 0.14945 19 4PY 0.00093 -0.01718 0.00000 0.19611 20 4PZ -0.00571 -0.01208 0.00000 -0.00262 0.20668 21 5PX 0.00000 0.00000 0.10849 0.00000 0.00000 22 5PY -0.00421 -0.00627 0.00000 0.06305 -0.01540 23 5PZ -0.01905 -0.01796 0.00000 -0.00972 0.05353 24 6D 0 0.00284 0.00282 0.00000 -0.00141 -0.01335 25 6D+1 0.00000 0.00000 -0.00366 0.00000 0.00000 26 6D-1 0.00191 -0.00009 0.00000 0.01515 0.00289 27 6D+2 -0.00433 -0.00146 0.00000 -0.00502 -0.00765 28 6D-2 0.00000 0.00000 0.00872 0.00000 0.00000 29 3 C 1S 0.00364 -0.00277 0.00000 0.00368 -0.00175 30 2S -0.00762 -0.00019 0.00000 -0.00683 0.00524 31 3S -0.00019 0.00863 0.00000 -0.01269 0.00586 32 4PX 0.00000 0.00000 -0.06328 0.00000 0.00000 33 4PY 0.00683 0.01269 0.00000 0.00405 -0.01220 34 4PZ -0.00524 -0.00586 0.00000 -0.01220 -0.00734 35 5PX 0.00000 0.00000 -0.05968 0.00000 0.00000 36 5PY -0.00347 -0.00343 0.00000 -0.00168 -0.00710 37 5PZ -0.00169 0.00084 0.00000 -0.00904 0.00194 38 6D 0 0.00122 0.00209 0.00000 0.00005 -0.00199 39 6D+1 0.00000 0.00000 -0.00124 0.00000 0.00000 40 6D-1 0.00166 0.00276 0.00000 0.00189 0.00030 41 6D+2 0.00031 0.00083 0.00000 -0.00021 -0.00113 42 6D-2 0.00000 0.00000 0.00090 0.00000 0.00000 43 4 C 1S -0.01712 -0.00040 0.00000 -0.00096 0.03791 44 2S 0.03288 0.00241 0.00000 0.00433 -0.07876 45 3S 0.00241 -0.01063 0.00000 0.00289 -0.07341 46 4PX 0.00000 0.00000 0.10197 0.00000 0.00000 47 4PY 0.00433 0.00289 0.00000 0.00733 -0.00028 48 4PZ 0.07876 0.07341 0.00000 0.00028 -0.15776 49 5PX 0.00000 0.00000 0.06982 0.00000 0.00000 50 5PY 0.00935 0.00950 0.00000 0.00413 -0.01298 51 5PZ 0.01303 0.01119 0.00000 -0.00197 -0.05398 52 6D 0 0.00951 0.00817 0.00000 -0.00024 -0.01103 53 6D+1 0.00000 0.00000 0.00962 0.00000 0.00000 54 6D-1 -0.00065 -0.00189 0.00000 0.01025 -0.00022 55 6D+2 0.00276 0.00372 0.00000 0.00038 -0.00416 56 6D-2 0.00000 0.00000 0.00125 0.00000 0.00000 57 5 N 1S -0.01061 0.00545 0.00000 -0.02507 -0.01489 58 2S 0.01723 -0.00653 0.00000 0.05063 0.03045 59 3S 0.00937 -0.00705 0.00000 0.04154 0.02308 60 4PX 0.00000 0.00000 0.10199 0.00000 0.00000 61 4PY -0.06741 -0.04653 0.00000 -0.11597 -0.07533 62 4PZ -0.05133 -0.01394 0.00000 -0.08619 -0.04759 63 5PX 0.00000 0.00000 0.07144 0.00000 0.00000 64 5PY -0.02887 -0.01951 0.00000 -0.05056 -0.03658 65 5PZ -0.03471 -0.00935 0.00000 -0.05239 -0.04865 66 6D 0 0.00145 0.00012 0.00000 0.00565 -0.00241 67 6D+1 0.00000 0.00000 -0.00781 0.00000 0.00000 68 6D-1 0.00768 0.00539 0.00000 0.01068 0.00302 69 6D+2 -0.00345 -0.00143 0.00000 -0.00086 -0.00490 70 6D-2 0.00000 0.00000 -0.00664 0.00000 0.00000 71 6 N 1S 0.00052 -0.00484 0.00000 0.00182 -0.00243 72 2S -0.00066 0.00792 0.00000 -0.00298 0.00672 73 3S -0.00201 0.01233 0.00000 -0.01248 0.00259 74 4PX 0.00000 0.00000 -0.00154 0.00000 0.00000 75 4PY 0.00799 0.01857 0.00000 0.00480 -0.01611 76 4PZ -0.01823 -0.04273 0.00000 -0.00321 0.03697 77 5PX 0.00000 0.00000 -0.00603 0.00000 0.00000 78 5PY 0.00372 0.00844 0.00000 0.00497 -0.01076 79 5PZ -0.01767 -0.03606 0.00000 -0.00305 0.04068 80 6D 0 0.00082 -0.00034 0.00000 -0.00034 -0.00145 81 6D+1 0.00000 0.00000 0.00092 0.00000 0.00000 82 6D-1 -0.00124 0.00020 0.00000 -0.00069 0.00203 83 6D+2 0.00141 0.00190 0.00000 -0.00062 -0.00227 84 6D-2 0.00000 0.00000 -0.00664 0.00000 0.00000 85 7 H 1S 0.01274 0.00558 0.00000 0.02051 0.01221 86 2S 0.00063 -0.00214 0.00000 0.01460 0.00675 87 3PX 0.00000 0.00000 -0.00071 0.00000 0.00000 88 3PY -0.00052 0.00012 0.00000 -0.00006 -0.00049 89 3PZ 0.00011 -0.00028 0.00000 0.00091 0.00030 90 8 H 1S 0.08094 0.06252 0.00000 -0.14291 0.09212 91 2S 0.01381 0.01062 0.00000 -0.04612 0.03391 92 3PX 0.00000 0.00000 0.00512 0.00000 0.00000 93 3PY 0.00858 0.00614 0.00000 -0.00746 0.00691 94 3PZ -0.00512 -0.00439 0.00000 0.00779 0.00038 95 9 H 1S 0.00113 0.00669 0.00000 0.00289 0.00273 96 2S 0.00161 0.00199 0.00000 0.00013 0.00478 97 3PX 0.00000 0.00000 -0.00229 0.00000 0.00000 98 3PY -0.00012 -0.00079 0.00000 -0.00045 -0.00039 99 3PZ 0.00002 0.00073 0.00000 -0.00020 -0.00065 100 10 H 1S -0.02041 -0.03700 0.00000 0.00846 0.03076 101 2S -0.00928 -0.01426 0.00000 0.01223 0.01967 102 3PX 0.00000 0.00000 0.00353 0.00000 0.00000 103 3PY -0.00093 -0.00234 0.00000 -0.00123 0.00086 104 3PZ 0.00120 0.00030 0.00000 0.00051 -0.00307 21 22 23 24 25 21 5PX 0.08032 22 5PY 0.00000 0.02792 23 5PZ 0.00000 -0.00529 0.01892 24 6D 0 0.00000 0.00263 -0.00303 0.00186 25 6D+1 -0.00251 0.00000 0.00000 0.00000 0.00077 26 6D-1 0.00000 0.00613 0.00004 0.00044 0.00000 27 6D+2 0.00000 0.00036 -0.00097 0.00099 0.00000 28 6D-2 0.00610 0.00000 0.00000 0.00000 0.00029 29 3 C 1S 0.00000 -0.00187 0.00077 -0.00065 0.00000 30 2S 0.00000 0.00347 0.00169 0.00122 0.00000 31 3S 0.00000 0.00343 -0.00084 0.00209 0.00000 32 4PX -0.05968 0.00000 0.00000 0.00000 0.00124 33 4PY 0.00000 -0.00168 -0.00904 -0.00005 0.00000 34 4PZ 0.00000 -0.00710 0.00194 0.00199 0.00000 35 5PX -0.05267 0.00000 0.00000 0.00000 0.00114 36 5PY 0.00000 0.00210 -0.00016 0.00119 0.00000 37 5PZ 0.00000 -0.00016 0.00151 0.00135 0.00000 38 6D 0 0.00000 -0.00119 -0.00135 -0.00009 0.00000 39 6D+1 -0.00114 0.00000 0.00000 0.00000 0.00070 40 6D-1 0.00000 0.00123 -0.00035 0.00034 0.00000 41 6D+2 0.00000 -0.00081 -0.00081 -0.00005 0.00000 42 6D-2 0.00167 0.00000 0.00000 0.00000 0.00051 43 4 C 1S 0.00000 -0.00497 0.00514 -0.00492 0.00000 44 2S 0.00000 0.00935 -0.01303 0.00951 0.00000 45 3S 0.00000 0.00950 -0.01119 0.00817 0.00000 46 4PX 0.06982 0.00000 0.00000 0.00000 -0.00962 47 4PY 0.00000 0.00413 0.00197 -0.00024 0.00000 48 4PZ 0.00000 0.01298 -0.05398 0.01103 0.00000 49 5PX 0.04883 0.00000 0.00000 0.00000 -0.00737 50 5PY 0.00000 -0.00146 -0.00587 -0.00049 0.00000 51 5PZ 0.00000 0.00587 -0.01380 0.00472 0.00000 52 6D 0 0.00000 -0.00049 -0.00472 0.00064 0.00000 53 6D+1 0.00737 0.00000 0.00000 0.00000 -0.00002 54 6D-1 0.00000 0.00418 -0.00018 0.00005 0.00000 55 6D+2 0.00000 -0.00011 -0.00237 0.00010 0.00000 56 6D-2 0.00002 0.00000 0.00000 0.00000 -0.00065 57 5 N 1S 0.00000 -0.00448 -0.00359 0.00029 0.00000 58 2S 0.00000 0.01585 0.00722 0.00014 0.00000 59 3S 0.00000 0.01612 0.00552 0.00177 0.00000 60 4PX 0.07061 0.00000 0.00000 0.00000 0.00510 61 4PY 0.00000 -0.04795 -0.00588 -0.00231 0.00000 62 4PZ 0.00000 0.01102 0.00303 0.01677 0.00000 63 5PX 0.05007 0.00000 0.00000 0.00000 0.00395 64 5PY 0.00000 -0.02071 -0.00368 -0.00087 0.00000 65 5PZ 0.00000 0.01250 -0.00240 0.01337 0.00000 66 6D 0 0.00000 0.00062 -0.00142 -0.00041 0.00000 67 6D+1 -0.00528 0.00000 0.00000 0.00000 -0.00031 68 6D-1 0.00000 0.00466 -0.00061 0.00045 0.00000 69 6D+2 0.00000 0.00099 -0.00102 0.00055 0.00000 70 6D-2 -0.00520 0.00000 0.00000 0.00000 0.00044 71 6 N 1S 0.00000 0.00125 0.00145 -0.00022 0.00000 72 2S 0.00000 -0.00634 -0.00228 -0.00009 0.00000 73 3S 0.00000 -0.00813 -0.00425 0.00086 0.00000 74 4PX -0.01371 0.00000 0.00000 0.00000 -0.00792 75 4PY 0.00000 0.00766 -0.01093 0.00045 0.00000 76 4PZ 0.00000 0.01390 0.03060 0.00122 0.00000 77 5PX -0.01302 0.00000 0.00000 0.00000 -0.00579 78 5PY 0.00000 0.00469 -0.00581 0.00043 0.00000 79 5PZ 0.00000 0.00930 0.02686 -0.00025 0.00000 80 6D 0 0.00000 0.00061 0.00031 0.00024 0.00000 81 6D+1 -0.00034 0.00000 0.00000 0.00000 -0.00056 82 6D-1 0.00000 -0.00004 0.00017 -0.00022 0.00000 83 6D+2 0.00000 -0.00036 -0.00107 0.00005 0.00000 84 6D-2 -0.00520 0.00000 0.00000 0.00000 0.00044 85 7 H 1S 0.00000 0.00511 0.01189 0.00043 0.00000 86 2S 0.00000 0.00569 0.00491 0.00015 0.00000 87 3PX -0.00084 0.00000 0.00000 0.00000 0.00025 88 3PY 0.00000 0.00056 -0.00088 0.00009 0.00000 89 3PZ 0.00000 -0.00007 -0.00052 -0.00028 0.00000 90 8 H 1S 0.00000 -0.05816 0.02058 -0.00490 0.00000 91 2S 0.00000 -0.01868 0.00925 -0.00231 0.00000 92 3PX 0.00373 0.00000 0.00000 0.00000 -0.00013 93 3PY 0.00000 -0.00319 0.00114 -0.00025 0.00000 94 3PZ 0.00000 0.00230 0.00028 -0.00031 0.00000 95 9 H 1S 0.00000 0.00247 -0.00361 -0.00106 0.00000 96 2S 0.00000 -0.00167 -0.00065 -0.00149 0.00000 97 3PX -0.00213 0.00000 0.00000 0.00000 0.00005 98 3PY 0.00000 -0.00051 0.00022 -0.00002 0.00000 99 3PZ 0.00000 -0.00013 -0.00056 0.00002 0.00000 100 10 H 1S 0.00000 0.00084 0.01721 0.00017 0.00000 101 2S 0.00000 0.00173 0.00748 -0.00132 0.00000 102 3PX 0.00244 0.00000 0.00000 0.00000 -0.00033 103 3PY 0.00000 -0.00049 0.00105 0.00017 0.00000 104 3PZ 0.00000 0.00026 -0.00081 0.00034 0.00000 26 27 28 29 30 26 6D-1 0.00263 27 6D+2 -0.00025 0.00092 28 6D-2 0.00000 0.00000 0.00096 29 3 C 1S -0.00066 -0.00022 0.00000 1.03084 30 2S 0.00166 0.00031 0.00000 -0.05629 0.15265 31 3S 0.00276 0.00083 0.00000 -0.05578 0.10394 32 4PX 0.00000 0.00000 -0.00090 0.00000 0.00000 33 4PY -0.00189 0.00021 0.00000 -0.00200 -0.00093 34 4PZ -0.00030 0.00113 0.00000 -0.00267 0.00571 35 5PX 0.00000 0.00000 -0.00167 0.00000 0.00000 36 5PY -0.00123 0.00081 0.00000 -0.00396 0.00421 37 5PZ 0.00035 0.00081 0.00000 -0.01082 0.01905 38 6D 0 0.00034 -0.00005 0.00000 -0.00109 0.00284 39 6D+1 0.00000 0.00000 0.00051 0.00000 0.00000 40 6D-1 0.00067 0.00027 0.00000 -0.00088 0.00191 41 6D+2 0.00027 0.00000 0.00000 0.00136 -0.00433 42 6D-2 0.00000 0.00000 0.00025 0.00000 0.00000 43 4 C 1S -0.00035 -0.00107 0.00000 -0.00167 0.00274 44 2S 0.00065 0.00276 0.00000 0.00274 -0.00537 45 3S 0.00189 0.00372 0.00000 0.00885 -0.01296 46 4PX 0.00000 0.00000 0.00125 0.00000 0.00000 47 4PY -0.01025 0.00038 0.00000 0.00666 -0.01751 48 4PZ -0.00022 0.00416 0.00000 -0.00209 0.00300 49 5PX 0.00000 0.00000 0.00002 0.00000 0.00000 50 5PY -0.00418 -0.00011 0.00000 0.01153 -0.02278 51 5PZ -0.00018 0.00237 0.00000 0.00534 -0.00693 52 6D 0 -0.00005 0.00010 0.00000 0.00176 -0.00407 53 6D+1 0.00000 0.00000 0.00065 0.00000 0.00000 54 6D-1 0.00173 -0.00028 0.00000 -0.00141 0.00352 55 6D+2 0.00028 0.00003 0.00000 0.00051 -0.00161 56 6D-2 0.00000 0.00000 -0.00022 0.00000 0.00000 57 5 N 1S -0.00657 0.00216 0.00000 -0.00061 0.00052 58 2S 0.01277 -0.00354 0.00000 0.00076 -0.00066 59 3S 0.01356 -0.00196 0.00000 0.00253 -0.00201 60 4PX 0.00000 0.00000 0.01271 0.00000 0.00000 61 4PY -0.01491 0.00306 0.00000 0.00337 -0.00799 62 4PZ 0.00480 0.01354 0.00000 -0.00909 0.01823 63 5PX 0.00000 0.00000 0.00907 0.00000 0.00000 64 5PY -0.00675 0.00144 0.00000 0.00196 -0.00372 65 5PZ 0.00503 0.00993 0.00000 -0.00898 0.01767 66 6D 0 -0.00007 -0.00046 0.00000 -0.00034 0.00082 67 6D+1 0.00000 0.00000 -0.00094 0.00000 0.00000 68 6D-1 0.00125 -0.00018 0.00000 0.00056 -0.00124 69 6D+2 -0.00002 0.00047 0.00000 -0.00073 0.00141 70 6D-2 0.00000 0.00000 -0.00009 0.00000 0.00000 71 6 N 1S 0.00154 -0.00051 0.00000 0.00633 -0.01061 72 2S -0.00279 0.00072 0.00000 -0.01051 0.01723 73 3S -0.00227 0.00179 0.00000 -0.01059 0.00937 74 4PX 0.00000 0.00000 -0.00358 0.00000 0.00000 75 4PY 0.00712 -0.00004 0.00000 -0.03136 0.06741 76 4PZ -0.00348 -0.00029 0.00000 -0.02213 0.05133 77 5PX 0.00000 0.00000 -0.00312 0.00000 0.00000 78 5PY 0.00329 0.00011 0.00000 -0.01501 0.02887 79 5PZ -0.00219 -0.00074 0.00000 -0.01592 0.03471 80 6D 0 -0.00029 0.00007 0.00000 -0.00069 0.00145 81 6D+1 0.00000 0.00000 -0.00015 0.00000 0.00000 82 6D-1 0.00058 -0.00008 0.00000 -0.00373 0.00768 83 6D+2 -0.00003 0.00006 0.00000 0.00205 -0.00345 84 6D-2 0.00000 0.00000 -0.00009 0.00000 0.00000 85 7 H 1S 0.00110 0.00159 0.00000 0.00870 -0.02041 86 2S 0.00106 0.00039 0.00000 0.00449 -0.00928 87 3PX 0.00000 0.00000 0.00022 0.00000 0.00000 88 3PY 0.00006 -0.00006 0.00000 -0.00050 0.00093 89 3PZ -0.00008 -0.00029 0.00000 0.00056 -0.00120 90 8 H 1S -0.01060 -0.00307 0.00000 -0.00061 0.00113 91 2S -0.00429 -0.00102 0.00000 -0.00097 0.00161 92 3PX 0.00000 0.00000 0.00029 0.00000 0.00000 93 3PY -0.00028 -0.00034 0.00000 -0.00005 0.00012 94 3PZ 0.00046 -0.00016 0.00000 -0.00001 -0.00002 95 9 H 1S -0.00162 -0.00078 0.00000 -0.04127 0.08094 96 2S -0.00165 -0.00092 0.00000 -0.00595 0.01381 97 3PX 0.00000 0.00000 -0.00003 0.00000 0.00000 98 3PY -0.00005 -0.00001 0.00000 0.00480 -0.00858 99 3PZ 0.00004 0.00001 0.00000 -0.00270 0.00512 100 10 H 1S 0.00865 -0.00115 0.00000 -0.00380 0.01274 101 2S 0.00313 -0.00113 0.00000 0.00131 0.00063 102 3PX 0.00000 0.00000 0.00004 0.00000 0.00000 103 3PY 0.00031 0.00002 0.00000 -0.00017 0.00052 104 3PZ 0.00048 0.00007 0.00000 0.00004 -0.00011 31 32 33 34 35 31 3S 0.08249 32 4PX 0.00000 0.14945 33 4PY 0.01718 0.00000 0.19611 34 4PZ 0.01208 0.00000 -0.00262 0.20668 35 5PX 0.00000 0.10849 0.00000 0.00000 0.08032 36 5PY 0.00627 0.00000 0.06305 -0.01540 0.00000 37 5PZ 0.01796 0.00000 -0.00972 0.05353 0.00000 38 6D 0 0.00282 0.00000 0.00141 0.01335 0.00000 39 6D+1 0.00000 0.00366 0.00000 0.00000 0.00251 40 6D-1 -0.00009 0.00000 -0.01515 -0.00289 0.00000 41 6D+2 -0.00146 0.00000 0.00502 0.00765 0.00000 42 6D-2 0.00000 -0.00872 0.00000 0.00000 -0.00610 43 4 C 1S 0.00885 0.00000 -0.00666 -0.00209 0.00000 44 2S -0.01296 0.00000 0.01751 0.00300 0.00000 45 3S -0.01145 0.00000 0.02422 0.01133 0.00000 46 4PX 0.00000 -0.01580 0.00000 0.00000 -0.02102 47 4PY -0.02422 0.00000 0.02751 0.00780 0.00000 48 4PZ 0.01133 0.00000 -0.00780 -0.00089 0.00000 49 5PX 0.00000 -0.02102 0.00000 0.00000 -0.02118 50 5PY -0.01833 0.00000 0.02675 0.00927 0.00000 51 5PZ -0.00389 0.00000 -0.00608 0.00526 0.00000 52 6D 0 -0.00140 0.00000 0.00770 0.00374 0.00000 53 6D+1 0.00000 -0.00721 0.00000 0.00000 -0.00600 54 6D-1 0.00310 0.00000 -0.00575 -0.00344 0.00000 55 6D+2 0.00071 0.00000 0.00569 0.00106 0.00000 56 6D-2 0.00000 0.00658 0.00000 0.00000 0.00442 57 5 N 1S -0.00484 0.00000 -0.00182 0.00243 0.00000 58 2S 0.00792 0.00000 0.00298 -0.00672 0.00000 59 3S 0.01233 0.00000 0.01248 -0.00259 0.00000 60 4PX 0.00000 -0.00154 0.00000 0.00000 -0.01371 61 4PY -0.01857 0.00000 0.00480 -0.01611 0.00000 62 4PZ 0.04273 0.00000 -0.00321 0.03697 0.00000 63 5PX 0.00000 -0.00603 0.00000 0.00000 -0.01302 64 5PY -0.00844 0.00000 0.00497 -0.01076 0.00000 65 5PZ 0.03606 0.00000 -0.00305 0.04068 0.00000 66 6D 0 -0.00034 0.00000 0.00034 0.00145 0.00000 67 6D+1 0.00000 -0.00092 0.00000 0.00000 0.00034 68 6D-1 0.00020 0.00000 0.00069 -0.00203 0.00000 69 6D+2 0.00190 0.00000 0.00062 0.00227 0.00000 70 6D-2 0.00000 0.00664 0.00000 0.00000 0.00520 71 6 N 1S 0.00545 0.00000 0.02507 0.01489 0.00000 72 2S -0.00653 0.00000 -0.05063 -0.03045 0.00000 73 3S -0.00705 0.00000 -0.04154 -0.02308 0.00000 74 4PX 0.00000 0.10199 0.00000 0.00000 0.07061 75 4PY 0.04653 0.00000 -0.11597 -0.07533 0.00000 76 4PZ 0.01394 0.00000 -0.08619 -0.04759 0.00000 77 5PX 0.00000 0.07144 0.00000 0.00000 0.05007 78 5PY 0.01951 0.00000 -0.05056 -0.03658 0.00000 79 5PZ 0.00935 0.00000 -0.05239 -0.04865 0.00000 80 6D 0 0.00012 0.00000 -0.00565 0.00241 0.00000 81 6D+1 0.00000 0.00781 0.00000 0.00000 0.00528 82 6D-1 0.00539 0.00000 -0.01068 -0.00302 0.00000 83 6D+2 -0.00143 0.00000 0.00086 0.00490 0.00000 84 6D-2 0.00000 0.00664 0.00000 0.00000 0.00520 85 7 H 1S -0.03700 0.00000 -0.00846 -0.03076 0.00000 86 2S -0.01426 0.00000 -0.01223 -0.01967 0.00000 87 3PX 0.00000 0.00353 0.00000 0.00000 0.00244 88 3PY 0.00234 0.00000 -0.00123 0.00086 0.00000 89 3PZ -0.00030 0.00000 0.00051 -0.00307 0.00000 90 8 H 1S 0.00669 0.00000 -0.00289 -0.00273 0.00000 91 2S 0.00199 0.00000 -0.00013 -0.00478 0.00000 92 3PX 0.00000 -0.00229 0.00000 0.00000 -0.00213 93 3PY 0.00079 0.00000 -0.00045 -0.00039 0.00000 94 3PZ -0.00073 0.00000 -0.00020 -0.00065 0.00000 95 9 H 1S 0.06252 0.00000 0.14291 -0.09212 0.00000 96 2S 0.01062 0.00000 0.04612 -0.03391 0.00000 97 3PX 0.00000 0.00512 0.00000 0.00000 0.00373 98 3PY -0.00614 0.00000 -0.00746 0.00691 0.00000 99 3PZ 0.00439 0.00000 0.00779 0.00038 0.00000 100 10 H 1S 0.00558 0.00000 -0.02051 -0.01221 0.00000 101 2S -0.00214 0.00000 -0.01460 -0.00675 0.00000 102 3PX 0.00000 -0.00071 0.00000 0.00000 -0.00084 103 3PY -0.00012 0.00000 -0.00006 -0.00049 0.00000 104 3PZ 0.00028 0.00000 0.00091 0.00030 0.00000 36 37 38 39 40 36 5PY 0.02792 37 5PZ -0.00529 0.01892 38 6D 0 -0.00263 0.00303 0.00186 39 6D+1 0.00000 0.00000 0.00000 0.00077 40 6D-1 -0.00613 -0.00004 0.00044 0.00000 0.00263 41 6D+2 -0.00036 0.00097 0.00099 0.00000 -0.00025 42 6D-2 0.00000 0.00000 0.00000 0.00029 0.00000 43 4 C 1S -0.01153 0.00534 0.00176 0.00000 0.00141 44 2S 0.02278 -0.00693 -0.00407 0.00000 -0.00352 45 3S 0.01833 -0.00389 -0.00140 0.00000 -0.00310 46 4PX 0.00000 0.00000 0.00000 -0.00721 0.00000 47 4PY 0.02675 0.00608 -0.00770 0.00000 -0.00575 48 4PZ -0.00927 0.00526 0.00374 0.00000 0.00344 49 5PX 0.00000 0.00000 0.00000 -0.00600 0.00000 50 5PY 0.00948 -0.00027 -0.00064 0.00000 -0.00250 51 5PZ 0.00027 0.00239 -0.00007 0.00000 0.00051 52 6D 0 0.00064 -0.00007 0.00091 0.00000 -0.00012 53 6D+1 0.00000 0.00000 0.00000 0.00005 0.00000 54 6D-1 -0.00250 -0.00051 0.00012 0.00000 0.00036 55 6D+2 -0.00006 -0.00008 0.00077 0.00000 -0.00003 56 6D-2 0.00000 0.00000 0.00000 -0.00043 0.00000 57 5 N 1S -0.00125 -0.00145 -0.00022 0.00000 0.00154 58 2S 0.00634 0.00228 -0.00009 0.00000 -0.00279 59 3S 0.00813 0.00425 0.00086 0.00000 -0.00227 60 4PX 0.00000 0.00000 0.00000 0.00792 0.00000 61 4PY 0.00766 -0.01093 -0.00045 0.00000 -0.00712 62 4PZ 0.01390 0.03060 -0.00122 0.00000 0.00348 63 5PX 0.00000 0.00000 0.00000 0.00579 0.00000 64 5PY 0.00469 -0.00581 -0.00043 0.00000 -0.00329 65 5PZ 0.00930 0.02686 0.00025 0.00000 0.00219 66 6D 0 -0.00061 -0.00031 0.00024 0.00000 -0.00029 67 6D+1 0.00000 0.00000 0.00000 -0.00056 0.00000 68 6D-1 0.00004 -0.00017 -0.00022 0.00000 0.00058 69 6D+2 0.00036 0.00107 0.00005 0.00000 -0.00003 70 6D-2 0.00000 0.00000 0.00000 0.00044 0.00000 71 6 N 1S 0.00448 0.00359 0.00029 0.00000 -0.00657 72 2S -0.01585 -0.00722 0.00014 0.00000 0.01277 73 3S -0.01612 -0.00552 0.00177 0.00000 0.01356 74 4PX 0.00000 0.00000 0.00000 -0.00510 0.00000 75 4PY -0.04795 -0.00588 0.00231 0.00000 0.01491 76 4PZ 0.01102 0.00303 -0.01677 0.00000 -0.00480 77 5PX 0.00000 0.00000 0.00000 -0.00395 0.00000 78 5PY -0.02071 -0.00368 0.00087 0.00000 0.00675 79 5PZ 0.01250 -0.00240 -0.01337 0.00000 -0.00503 80 6D 0 -0.00062 0.00142 -0.00041 0.00000 -0.00007 81 6D+1 0.00000 0.00000 0.00000 -0.00031 0.00000 82 6D-1 -0.00466 0.00061 0.00045 0.00000 0.00125 83 6D+2 -0.00099 0.00102 0.00055 0.00000 -0.00002 84 6D-2 0.00000 0.00000 0.00000 0.00044 0.00000 85 7 H 1S -0.00084 -0.01721 0.00017 0.00000 0.00865 86 2S -0.00173 -0.00748 -0.00132 0.00000 0.00313 87 3PX 0.00000 0.00000 0.00000 0.00033 0.00000 88 3PY -0.00049 0.00105 -0.00017 0.00000 -0.00031 89 3PZ 0.00026 -0.00081 -0.00034 0.00000 -0.00048 90 8 H 1S -0.00247 0.00361 -0.00106 0.00000 -0.00162 91 2S 0.00167 0.00065 -0.00149 0.00000 -0.00165 92 3PX 0.00000 0.00000 0.00000 -0.00005 0.00000 93 3PY -0.00051 0.00022 0.00002 0.00000 0.00005 94 3PZ -0.00013 -0.00056 -0.00002 0.00000 -0.00004 95 9 H 1S 0.05816 -0.02058 -0.00490 0.00000 -0.01060 96 2S 0.01868 -0.00925 -0.00231 0.00000 -0.00429 97 3PX 0.00000 0.00000 0.00000 0.00013 0.00000 98 3PY -0.00319 0.00114 0.00025 0.00000 0.00028 99 3PZ 0.00230 0.00028 0.00031 0.00000 -0.00046 100 10 H 1S -0.00511 -0.01189 0.00043 0.00000 0.00110 101 2S -0.00569 -0.00491 0.00015 0.00000 0.00106 102 3PX 0.00000 0.00000 0.00000 -0.00025 0.00000 103 3PY 0.00056 -0.00088 -0.00009 0.00000 -0.00006 104 3PZ -0.00007 -0.00052 0.00028 0.00000 0.00008 41 42 43 44 45 41 6D+2 0.00092 42 6D-2 0.00000 0.00096 43 4 C 1S 0.00051 0.00000 1.03084 44 2S -0.00161 0.00000 -0.05629 0.15265 45 3S 0.00071 0.00000 -0.05578 0.10394 0.08249 46 4PX 0.00000 -0.00658 0.00000 0.00000 0.00000 47 4PY -0.00569 0.00000 0.00200 0.00093 -0.01718 48 4PZ 0.00106 0.00000 -0.00267 0.00571 0.01208 49 5PX 0.00000 -0.00442 0.00000 0.00000 0.00000 50 5PY 0.00006 0.00000 0.00396 -0.00421 -0.00627 51 5PZ -0.00008 0.00000 -0.01082 0.01905 0.01796 52 6D 0 0.00077 0.00000 -0.00109 0.00284 0.00282 53 6D+1 0.00000 0.00043 0.00000 0.00000 0.00000 54 6D-1 0.00003 0.00000 0.00088 -0.00191 0.00009 55 6D+2 0.00066 0.00000 0.00136 -0.00433 -0.00146 56 6D-2 0.00000 -0.00093 0.00000 0.00000 0.00000 57 5 N 1S -0.00051 0.00000 -0.00061 0.00052 -0.00484 58 2S 0.00072 0.00000 0.00076 -0.00066 0.00792 59 3S 0.00179 0.00000 0.00253 -0.00201 0.01233 60 4PX 0.00000 0.00358 0.00000 0.00000 0.00000 61 4PY 0.00004 0.00000 -0.00337 0.00799 0.01857 62 4PZ 0.00029 0.00000 -0.00909 0.01823 0.04273 63 5PX 0.00000 0.00312 0.00000 0.00000 0.00000 64 5PY -0.00011 0.00000 -0.00196 0.00372 0.00844 65 5PZ 0.00074 0.00000 -0.00898 0.01767 0.03606 66 6D 0 0.00007 0.00000 -0.00034 0.00082 -0.00034 67 6D+1 0.00000 -0.00015 0.00000 0.00000 0.00000 68 6D-1 -0.00008 0.00000 -0.00056 0.00124 -0.00020 69 6D+2 0.00006 0.00000 -0.00073 0.00141 0.00190 70 6D-2 0.00000 -0.00009 0.00000 0.00000 0.00000 71 6 N 1S 0.00216 0.00000 0.00633 -0.01061 0.00545 72 2S -0.00354 0.00000 -0.01051 0.01723 -0.00653 73 3S -0.00196 0.00000 -0.01059 0.00937 -0.00705 74 4PX 0.00000 -0.01271 0.00000 0.00000 0.00000 75 4PY -0.00306 0.00000 0.03136 -0.06741 -0.04653 76 4PZ -0.01354 0.00000 -0.02213 0.05133 0.01394 77 5PX 0.00000 -0.00907 0.00000 0.00000 0.00000 78 5PY -0.00144 0.00000 0.01501 -0.02887 -0.01951 79 5PZ -0.00993 0.00000 -0.01592 0.03471 0.00935 80 6D 0 -0.00046 0.00000 -0.00069 0.00145 0.00012 81 6D+1 0.00000 -0.00094 0.00000 0.00000 0.00000 82 6D-1 -0.00018 0.00000 0.00373 -0.00768 -0.00539 83 6D+2 0.00047 0.00000 0.00205 -0.00345 -0.00143 84 6D-2 0.00000 -0.00009 0.00000 0.00000 0.00000 85 7 H 1S -0.00115 0.00000 -0.00061 0.00113 0.00669 86 2S -0.00113 0.00000 -0.00097 0.00161 0.00199 87 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 88 3PY -0.00002 0.00000 0.00005 -0.00012 -0.00079 89 3PZ -0.00007 0.00000 -0.00001 -0.00002 -0.00073 90 8 H 1S -0.00078 0.00000 0.00870 -0.02041 -0.03700 91 2S -0.00092 0.00000 0.00449 -0.00928 -0.01426 92 3PX 0.00000 0.00003 0.00000 0.00000 0.00000 93 3PY 0.00001 0.00000 0.00050 -0.00093 -0.00234 94 3PZ -0.00001 0.00000 0.00056 -0.00120 -0.00030 95 9 H 1S -0.00307 0.00000 -0.00380 0.01274 0.00558 96 2S -0.00102 0.00000 0.00131 0.00063 -0.00214 97 3PX 0.00000 -0.00029 0.00000 0.00000 0.00000 98 3PY 0.00034 0.00000 0.00017 -0.00052 0.00012 99 3PZ 0.00016 0.00000 0.00004 -0.00011 0.00028 100 10 H 1S 0.00159 0.00000 -0.04127 0.08094 0.06252 101 2S 0.00039 0.00000 -0.00595 0.01381 0.01062 102 3PX 0.00000 -0.00022 0.00000 0.00000 0.00000 103 3PY 0.00006 0.00000 -0.00480 0.00858 0.00614 104 3PZ 0.00029 0.00000 -0.00270 0.00512 0.00439 46 47 48 49 50 46 4PX 0.14945 47 4PY 0.00000 0.19611 48 4PZ 0.00000 0.00262 0.20668 49 5PX 0.10849 0.00000 0.00000 0.08032 50 5PY 0.00000 0.06305 0.01540 0.00000 0.02792 51 5PZ 0.00000 0.00972 0.05353 0.00000 0.00529 52 6D 0 0.00000 -0.00141 0.01335 0.00000 0.00263 53 6D+1 0.00366 0.00000 0.00000 0.00251 0.00000 54 6D-1 0.00000 -0.01515 0.00289 0.00000 -0.00613 55 6D+2 0.00000 -0.00502 0.00765 0.00000 0.00036 56 6D-2 0.00872 0.00000 0.00000 0.00610 0.00000 57 5 N 1S 0.00000 0.00182 0.00243 0.00000 0.00125 58 2S 0.00000 -0.00298 -0.00672 0.00000 -0.00634 59 3S 0.00000 -0.01248 -0.00259 0.00000 -0.00813 60 4PX -0.00154 0.00000 0.00000 -0.01371 0.00000 61 4PY 0.00000 0.00480 0.01611 0.00000 0.00766 62 4PZ 0.00000 0.00321 0.03697 0.00000 -0.01390 63 5PX -0.00603 0.00000 0.00000 -0.01302 0.00000 64 5PY 0.00000 0.00497 0.01076 0.00000 0.00469 65 5PZ 0.00000 0.00305 0.04068 0.00000 -0.00930 66 6D 0 0.00000 -0.00034 0.00145 0.00000 0.00061 67 6D+1 -0.00092 0.00000 0.00000 0.00034 0.00000 68 6D-1 0.00000 0.00069 0.00203 0.00000 0.00004 69 6D+2 0.00000 -0.00062 0.00227 0.00000 -0.00036 70 6D-2 -0.00664 0.00000 0.00000 -0.00520 0.00000 71 6 N 1S 0.00000 -0.02507 0.01489 0.00000 -0.00448 72 2S 0.00000 0.05063 -0.03045 0.00000 0.01585 73 3S 0.00000 0.04154 -0.02308 0.00000 0.01612 74 4PX 0.10199 0.00000 0.00000 0.07061 0.00000 75 4PY 0.00000 -0.11597 0.07533 0.00000 -0.04795 76 4PZ 0.00000 0.08619 -0.04759 0.00000 -0.01102 77 5PX 0.07144 0.00000 0.00000 0.05007 0.00000 78 5PY 0.00000 -0.05056 0.03658 0.00000 -0.02071 79 5PZ 0.00000 0.05239 -0.04865 0.00000 -0.01250 80 6D 0 0.00000 0.00565 0.00241 0.00000 0.00062 81 6D+1 0.00781 0.00000 0.00000 0.00528 0.00000 82 6D-1 0.00000 -0.01068 0.00302 0.00000 -0.00466 83 6D+2 0.00000 -0.00086 0.00490 0.00000 0.00099 84 6D-2 -0.00664 0.00000 0.00000 -0.00520 0.00000 85 7 H 1S 0.00000 0.00289 -0.00273 0.00000 0.00247 86 2S 0.00000 0.00013 -0.00478 0.00000 -0.00167 87 3PX -0.00229 0.00000 0.00000 -0.00213 0.00000 88 3PY 0.00000 -0.00045 0.00039 0.00000 -0.00051 89 3PZ 0.00000 0.00020 -0.00065 0.00000 0.00013 90 8 H 1S 0.00000 0.00846 -0.03076 0.00000 0.00084 91 2S 0.00000 0.01223 -0.01967 0.00000 0.00173 92 3PX 0.00353 0.00000 0.00000 0.00244 0.00000 93 3PY 0.00000 -0.00123 -0.00086 0.00000 -0.00049 94 3PZ 0.00000 -0.00051 -0.00307 0.00000 -0.00026 95 9 H 1S 0.00000 0.02051 -0.01221 0.00000 0.00511 96 2S 0.00000 0.01460 -0.00675 0.00000 0.00569 97 3PX -0.00071 0.00000 0.00000 -0.00084 0.00000 98 3PY 0.00000 -0.00006 0.00049 0.00000 0.00056 99 3PZ 0.00000 -0.00091 0.00030 0.00000 0.00007 100 10 H 1S 0.00000 -0.14291 -0.09212 0.00000 -0.05816 101 2S 0.00000 -0.04612 -0.03391 0.00000 -0.01868 102 3PX 0.00512 0.00000 0.00000 0.00373 0.00000 103 3PY 0.00000 -0.00746 -0.00691 0.00000 -0.00319 104 3PZ 0.00000 -0.00779 0.00038 0.00000 -0.00230 51 52 53 54 55 51 5PZ 0.01892 52 6D 0 0.00303 0.00186 53 6D+1 0.00000 0.00000 0.00077 54 6D-1 0.00004 -0.00044 0.00000 0.00263 55 6D+2 0.00097 0.00099 0.00000 0.00025 0.00092 56 6D-2 0.00000 0.00000 -0.00029 0.00000 0.00000 57 5 N 1S -0.00145 -0.00022 0.00000 -0.00154 -0.00051 58 2S 0.00228 -0.00009 0.00000 0.00279 0.00072 59 3S 0.00425 0.00086 0.00000 0.00227 0.00179 60 4PX 0.00000 0.00000 0.00792 0.00000 0.00000 61 4PY 0.01093 0.00045 0.00000 -0.00712 -0.00004 62 4PZ 0.03060 -0.00122 0.00000 -0.00348 0.00029 63 5PX 0.00000 0.00000 0.00579 0.00000 0.00000 64 5PY 0.00581 0.00043 0.00000 -0.00329 0.00011 65 5PZ 0.02686 0.00025 0.00000 -0.00219 0.00074 66 6D 0 -0.00031 0.00024 0.00000 0.00029 0.00007 67 6D+1 0.00000 0.00000 -0.00056 0.00000 0.00000 68 6D-1 0.00017 0.00022 0.00000 0.00058 0.00008 69 6D+2 0.00107 0.00005 0.00000 0.00003 0.00006 70 6D-2 0.00000 0.00000 -0.00044 0.00000 0.00000 71 6 N 1S 0.00359 0.00029 0.00000 0.00657 0.00216 72 2S -0.00722 0.00014 0.00000 -0.01277 -0.00354 73 3S -0.00552 0.00177 0.00000 -0.01356 -0.00196 74 4PX 0.00000 0.00000 -0.00510 0.00000 0.00000 75 4PY 0.00588 -0.00231 0.00000 0.01491 0.00306 76 4PZ 0.00303 -0.01677 0.00000 0.00480 -0.01354 77 5PX 0.00000 0.00000 -0.00395 0.00000 0.00000 78 5PY 0.00368 -0.00087 0.00000 0.00675 0.00144 79 5PZ -0.00240 -0.01337 0.00000 0.00503 -0.00993 80 6D 0 0.00142 -0.00041 0.00000 0.00007 -0.00046 81 6D+1 0.00000 0.00000 -0.00031 0.00000 0.00000 82 6D-1 -0.00061 -0.00045 0.00000 0.00125 0.00018 83 6D+2 0.00102 0.00055 0.00000 0.00002 0.00047 84 6D-2 0.00000 0.00000 -0.00044 0.00000 0.00000 85 7 H 1S 0.00361 -0.00106 0.00000 0.00162 -0.00078 86 2S 0.00065 -0.00149 0.00000 0.00165 -0.00092 87 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 88 3PY -0.00022 -0.00002 0.00000 0.00005 -0.00001 89 3PZ -0.00056 -0.00002 0.00000 0.00004 -0.00001 90 8 H 1S -0.01721 0.00017 0.00000 -0.00865 -0.00115 91 2S -0.00748 -0.00132 0.00000 -0.00313 -0.00113 92 3PX 0.00000 0.00000 0.00033 0.00000 0.00000 93 3PY -0.00105 0.00017 0.00000 -0.00031 0.00002 94 3PZ -0.00081 -0.00034 0.00000 0.00048 -0.00007 95 9 H 1S -0.01189 0.00043 0.00000 -0.00110 0.00159 96 2S -0.00491 0.00015 0.00000 -0.00106 0.00039 97 3PX 0.00000 0.00000 -0.00025 0.00000 0.00000 98 3PY 0.00088 0.00009 0.00000 -0.00006 -0.00006 99 3PZ -0.00052 0.00028 0.00000 -0.00008 0.00029 100 10 H 1S -0.02058 -0.00490 0.00000 0.01060 -0.00307 101 2S -0.00925 -0.00231 0.00000 0.00429 -0.00102 102 3PX 0.00000 0.00000 0.00013 0.00000 0.00000 103 3PY -0.00114 -0.00025 0.00000 0.00028 -0.00034 104 3PZ 0.00028 0.00031 0.00000 0.00046 0.00016 56 57 58 59 60 56 6D-2 0.00096 57 5 N 1S 0.00000 1.03874 58 2S 0.00000 -0.07582 0.19740 59 3S 0.00000 -0.10330 0.19923 0.20761 60 4PX -0.00358 0.00000 0.00000 0.00000 0.17143 61 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 4PZ 0.00000 -0.02291 0.05587 0.08857 0.00000 63 5PX -0.00312 0.00000 0.00000 0.00000 0.12259 64 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 5PZ 0.00000 -0.02089 0.05956 0.08420 0.00000 66 6D 0 0.00000 0.00104 -0.00255 -0.00375 0.00000 67 6D+1 0.00015 0.00000 0.00000 0.00000 -0.01261 68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 69 6D+2 0.00000 0.00147 -0.00351 -0.00256 0.00000 70 6D-2 -0.00009 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 -0.00050 -0.00008 0.00093 0.00000 72 2S 0.00000 -0.00008 0.00031 0.00367 0.00000 73 3S 0.00000 0.00093 0.00367 0.01197 0.00000 74 4PX 0.01271 0.00000 0.00000 0.00000 -0.05432 75 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4PZ 0.00000 0.00257 -0.00222 -0.02613 0.00000 77 5PX 0.00907 0.00000 0.00000 0.00000 -0.04633 78 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 5PZ 0.00000 0.00267 -0.00204 -0.02020 0.00000 80 6D 0 0.00000 0.00047 -0.00093 -0.00199 0.00000 81 6D+1 0.00094 0.00000 0.00000 0.00000 -0.00243 82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 83 6D+2 0.00000 0.00026 -0.00062 -0.00018 0.00000 84 6D-2 -0.00009 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 0.00868 -0.02112 -0.02568 0.00000 86 2S 0.00000 0.00438 -0.00841 -0.01085 0.00000 87 3PX -0.00003 0.00000 0.00000 0.00000 0.00338 88 3PY 0.00000 0.00072 -0.00081 -0.00046 0.00000 89 3PZ 0.00000 -0.00054 0.00095 0.00061 0.00000 90 8 H 1S 0.00000 0.00868 -0.02112 -0.02568 0.00000 91 2S 0.00000 0.00438 -0.00841 -0.01085 0.00000 92 3PX 0.00004 0.00000 0.00000 0.00000 0.00338 93 3PY 0.00000 -0.00072 0.00081 0.00046 0.00000 94 3PZ 0.00000 -0.00054 0.00095 0.00061 0.00000 95 9 H 1S 0.00000 -0.00208 0.00434 0.00549 0.00000 96 2S 0.00000 -0.00034 -0.00043 -0.00178 0.00000 97 3PX 0.00022 0.00000 0.00000 0.00000 -0.00008 98 3PY 0.00000 -0.00020 0.00023 0.00008 0.00000 99 3PZ 0.00000 -0.00023 0.00042 0.00094 0.00000 100 10 H 1S 0.00000 -0.00208 0.00434 0.00549 0.00000 101 2S 0.00000 -0.00034 -0.00043 -0.00178 0.00000 102 3PX 0.00029 0.00000 0.00000 0.00000 -0.00008 103 3PY 0.00000 0.00020 -0.00023 -0.00008 0.00000 104 3PZ 0.00000 -0.00023 0.00042 0.00094 0.00000 61 62 63 64 65 61 4PY 0.21662 62 4PZ 0.00000 0.31431 63 5PX 0.00000 0.00000 0.08803 64 5PY 0.09702 0.00000 0.00000 0.04367 65 5PZ 0.00000 0.23849 0.00000 0.00000 0.18564 66 6D 0 0.00000 -0.01223 0.00000 0.00000 -0.00852 67 6D+1 0.00000 0.00000 -0.00894 0.00000 0.00000 68 6D-1 -0.01820 0.00000 0.00000 -0.00801 0.00000 69 6D+2 0.00000 0.00651 0.00000 0.00000 0.00509 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 -0.00257 0.00000 0.00000 -0.00267 72 2S 0.00000 0.00222 0.00000 0.00000 0.00204 73 3S 0.00000 0.02613 0.00000 0.00000 0.02020 74 4PX 0.00000 0.00000 -0.04633 0.00000 0.00000 75 4PY -0.00766 0.00000 0.00000 -0.00362 0.00000 76 4PZ 0.00000 0.00954 0.00000 0.00000 -0.00055 77 5PX 0.00000 0.00000 -0.03837 0.00000 0.00000 78 5PY -0.00362 0.00000 0.00000 -0.00154 0.00000 79 5PZ 0.00000 -0.00055 0.00000 0.00000 -0.00865 80 6D 0 0.00000 0.00115 0.00000 0.00000 0.00102 81 6D+1 0.00000 0.00000 -0.00231 0.00000 0.00000 82 6D-1 -0.00061 0.00000 0.00000 -0.00043 0.00000 83 6D+2 0.00000 0.00082 0.00000 0.00000 0.00098 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S -0.02475 -0.01288 0.00000 -0.00967 -0.02292 86 2S -0.01519 -0.00585 0.00000 -0.00637 -0.00923 87 3PX 0.00000 0.00000 0.00237 0.00000 0.00000 88 3PY -0.00179 0.00135 0.00000 -0.00089 0.00168 89 3PZ 0.00138 -0.00421 0.00000 0.00062 -0.00283 90 8 H 1S 0.02475 -0.01288 0.00000 0.00967 -0.02292 91 2S 0.01519 -0.00585 0.00000 0.00637 -0.00923 92 3PX 0.00000 0.00000 0.00237 0.00000 0.00000 93 3PY -0.00179 -0.00135 0.00000 -0.00089 -0.00168 94 3PZ -0.00138 -0.00421 0.00000 -0.00062 -0.00283 95 9 H 1S 0.01318 -0.01925 0.00000 0.00943 -0.01888 96 2S 0.01005 -0.02041 0.00000 0.00570 -0.01736 97 3PX 0.00000 0.00000 -0.00022 0.00000 0.00000 98 3PY 0.00057 0.00025 0.00000 0.00003 0.00053 99 3PZ 0.00031 0.00039 0.00000 0.00023 0.00052 100 10 H 1S -0.01318 -0.01925 0.00000 -0.00943 -0.01888 101 2S -0.01005 -0.02041 0.00000 -0.00570 -0.01736 102 3PX 0.00000 0.00000 -0.00022 0.00000 0.00000 103 3PY 0.00057 -0.00025 0.00000 0.00003 -0.00053 104 3PZ -0.00031 0.00039 0.00000 -0.00023 0.00052 66 67 68 69 70 66 6D 0 0.00071 67 6D+1 0.00000 0.00094 68 6D-1 0.00000 0.00000 0.00170 69 6D+2 -0.00005 0.00000 0.00000 0.00045 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00053 71 6 N 1S 0.00047 0.00000 0.00000 0.00026 0.00000 72 2S -0.00093 0.00000 0.00000 -0.00062 0.00000 73 3S -0.00199 0.00000 0.00000 -0.00018 0.00000 74 4PX 0.00000 0.00243 0.00000 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00061 0.00000 0.00000 76 4PZ -0.00115 0.00000 0.00000 -0.00082 0.00000 77 5PX 0.00000 0.00231 0.00000 0.00000 0.00000 78 5PY 0.00000 0.00000 0.00043 0.00000 0.00000 79 5PZ -0.00102 0.00000 0.00000 -0.00098 0.00000 80 6D 0 0.00002 0.00000 0.00000 0.00003 0.00000 81 6D+1 0.00000 0.00006 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.00000 -0.00012 0.00000 0.00000 83 6D+2 0.00003 0.00000 0.00000 0.00004 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00053 85 7 H 1S -0.00338 0.00000 0.00306 -0.00395 0.00000 86 2S -0.00099 0.00000 0.00171 -0.00111 0.00000 87 3PX 0.00000 -0.00026 0.00000 0.00000 0.00023 88 3PY 0.00022 0.00000 0.00011 0.00035 0.00000 89 3PZ 0.00028 0.00000 -0.00007 0.00004 0.00000 90 8 H 1S -0.00338 0.00000 -0.00306 -0.00395 0.00000 91 2S -0.00099 0.00000 -0.00171 -0.00111 0.00000 92 3PX 0.00000 -0.00026 0.00000 0.00000 -0.00023 93 3PY -0.00022 0.00000 0.00011 -0.00035 0.00000 94 3PZ 0.00028 0.00000 0.00007 0.00004 0.00000 95 9 H 1S 0.00047 0.00000 0.00009 -0.00003 0.00000 96 2S 0.00054 0.00000 -0.00033 -0.00042 0.00000 97 3PX 0.00000 -0.00003 0.00000 0.00000 0.00023 98 3PY 0.00001 0.00000 -0.00010 -0.00002 0.00000 99 3PZ 0.00006 0.00000 -0.00006 0.00008 0.00000 100 10 H 1S 0.00047 0.00000 -0.00009 -0.00003 0.00000 101 2S 0.00054 0.00000 0.00033 -0.00042 0.00000 102 3PX 0.00000 -0.00003 0.00000 0.00000 -0.00023 103 3PY -0.00001 0.00000 -0.00010 0.00002 0.00000 104 3PZ 0.00006 0.00000 0.00006 0.00008 0.00000 71 72 73 74 75 71 6 N 1S 1.03874 72 2S -0.07582 0.19740 73 3S -0.10330 0.19923 0.20761 74 4PX 0.00000 0.00000 0.00000 0.17143 75 4PY 0.00000 0.00000 0.00000 0.00000 0.21662 76 4PZ 0.02291 -0.05587 -0.08857 0.00000 0.00000 77 5PX 0.00000 0.00000 0.00000 0.12259 0.00000 78 5PY 0.00000 0.00000 0.00000 0.00000 0.09702 79 5PZ 0.02089 -0.05956 -0.08420 0.00000 0.00000 80 6D 0 0.00104 -0.00255 -0.00375 0.00000 0.00000 81 6D+1 0.00000 0.00000 0.00000 0.01261 0.00000 82 6D-1 0.00000 0.00000 0.00000 0.00000 0.01820 83 6D+2 0.00147 -0.00351 -0.00256 0.00000 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S -0.00208 0.00434 0.00549 0.00000 0.01318 86 2S -0.00034 -0.00043 -0.00178 0.00000 0.01005 87 3PX 0.00000 0.00000 0.00000 -0.00008 0.00000 88 3PY -0.00020 0.00023 0.00008 0.00000 0.00057 89 3PZ 0.00023 -0.00042 -0.00094 0.00000 -0.00031 90 8 H 1S -0.00208 0.00434 0.00549 0.00000 -0.01318 91 2S -0.00034 -0.00043 -0.00178 0.00000 -0.01005 92 3PX 0.00000 0.00000 0.00000 -0.00008 0.00000 93 3PY 0.00020 -0.00023 -0.00008 0.00000 0.00057 94 3PZ 0.00023 -0.00042 -0.00094 0.00000 0.00031 95 9 H 1S 0.00868 -0.02112 -0.02568 0.00000 -0.02475 96 2S 0.00438 -0.00841 -0.01085 0.00000 -0.01519 97 3PX 0.00000 0.00000 0.00000 0.00338 0.00000 98 3PY 0.00072 -0.00081 -0.00046 0.00000 -0.00179 99 3PZ 0.00054 -0.00095 -0.00061 0.00000 -0.00138 100 10 H 1S 0.00868 -0.02112 -0.02568 0.00000 0.02475 101 2S 0.00438 -0.00841 -0.01085 0.00000 0.01519 102 3PX 0.00000 0.00000 0.00000 0.00338 0.00000 103 3PY -0.00072 0.00081 0.00046 0.00000 -0.00179 104 3PZ 0.00054 -0.00095 -0.00061 0.00000 0.00138 76 77 78 79 80 76 4PZ 0.31431 77 5PX 0.00000 0.08803 78 5PY 0.00000 0.00000 0.04367 79 5PZ 0.23849 0.00000 0.00000 0.18564 80 6D 0 0.01223 0.00000 0.00000 0.00852 0.00071 81 6D+1 0.00000 0.00894 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.00000 0.00801 0.00000 0.00000 83 6D+2 -0.00651 0.00000 0.00000 -0.00509 -0.00005 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.01925 0.00000 0.00943 0.01888 0.00047 86 2S 0.02041 0.00000 0.00570 0.01736 0.00054 87 3PX 0.00000 -0.00022 0.00000 0.00000 0.00000 88 3PY -0.00025 0.00000 0.00003 -0.00053 0.00001 89 3PZ 0.00039 0.00000 -0.00023 0.00052 -0.00006 90 8 H 1S 0.01925 0.00000 -0.00943 0.01888 0.00047 91 2S 0.02041 0.00000 -0.00570 0.01736 0.00054 92 3PX 0.00000 -0.00022 0.00000 0.00000 0.00000 93 3PY 0.00025 0.00000 0.00003 0.00053 -0.00001 94 3PZ 0.00039 0.00000 0.00023 0.00052 -0.00006 95 9 H 1S 0.01288 0.00000 -0.00967 0.02292 -0.00338 96 2S 0.00585 0.00000 -0.00637 0.00923 -0.00099 97 3PX 0.00000 0.00237 0.00000 0.00000 0.00000 98 3PY -0.00135 0.00000 -0.00089 -0.00168 0.00022 99 3PZ -0.00421 0.00000 -0.00062 -0.00283 -0.00028 100 10 H 1S 0.01288 0.00000 0.00967 0.02292 -0.00338 101 2S 0.00585 0.00000 0.00637 0.00923 -0.00099 102 3PX 0.00000 0.00237 0.00000 0.00000 0.00000 103 3PY 0.00135 0.00000 -0.00089 0.00168 -0.00022 104 3PZ -0.00421 0.00000 0.00062 -0.00283 -0.00028 81 82 83 84 85 81 6D+1 0.00094 82 6D-1 0.00000 0.00170 83 6D+2 0.00000 0.00000 0.00045 84 6D-2 0.00000 0.00000 0.00000 0.00053 85 7 H 1S 0.00000 -0.00009 -0.00003 0.00000 0.19368 86 2S 0.00000 0.00033 -0.00042 0.00000 0.05904 87 3PX 0.00003 0.00000 0.00000 0.00023 0.00000 88 3PY 0.00000 0.00010 -0.00002 0.00000 -0.01322 89 3PZ 0.00000 -0.00006 -0.00008 0.00000 -0.00808 90 8 H 1S 0.00000 0.00009 -0.00003 0.00000 -0.00444 91 2S 0.00000 -0.00033 -0.00042 0.00000 -0.00772 92 3PX 0.00003 0.00000 0.00000 -0.00023 0.00000 93 3PY 0.00000 0.00010 0.00002 0.00000 0.00049 94 3PZ 0.00000 0.00006 -0.00008 0.00000 0.00010 95 9 H 1S 0.00000 -0.00306 -0.00395 0.00000 -0.00955 96 2S 0.00000 -0.00171 -0.00111 0.00000 -0.00626 97 3PX 0.00026 0.00000 0.00000 0.00023 0.00000 98 3PY 0.00000 -0.00011 0.00035 0.00000 -0.00048 99 3PZ 0.00000 -0.00007 -0.00004 0.00000 -0.00161 100 10 H 1S 0.00000 0.00306 -0.00395 0.00000 0.00496 101 2S 0.00000 0.00171 -0.00111 0.00000 0.00666 102 3PX 0.00026 0.00000 0.00000 -0.00023 0.00000 103 3PY 0.00000 -0.00011 -0.00035 0.00000 0.00001 104 3PZ 0.00000 0.00007 -0.00004 0.00000 -0.00023 86 87 88 89 90 86 2S 0.02015 87 3PX 0.00000 0.00018 88 3PY -0.00365 0.00000 0.00103 89 3PZ -0.00215 0.00000 0.00057 0.00051 90 8 H 1S -0.00772 0.00000 -0.00049 0.00010 0.19368 91 2S -0.00362 0.00000 0.00024 0.00047 0.05904 92 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 93 3PY -0.00024 0.00000 -0.00006 -0.00002 0.01322 94 3PZ 0.00047 0.00000 0.00002 0.00008 -0.00808 95 9 H 1S -0.00626 0.00000 -0.00048 0.00161 0.00496 96 2S -0.00263 0.00000 0.00002 0.00109 0.00666 97 3PX 0.00000 0.00012 0.00000 0.00000 0.00000 98 3PY 0.00002 0.00000 0.00007 -0.00001 -0.00001 99 3PZ -0.00109 0.00000 0.00001 -0.00001 -0.00023 100 10 H 1S 0.00666 0.00000 -0.00001 0.00023 -0.00955 101 2S 0.00461 0.00000 -0.00020 0.00012 -0.00626 102 3PX 0.00000 -0.00008 0.00000 0.00000 0.00000 103 3PY 0.00020 0.00000 -0.00001 0.00001 0.00048 104 3PZ -0.00012 0.00000 0.00001 -0.00001 -0.00161 91 92 93 94 95 91 2S 0.02015 92 3PX 0.00000 0.00018 93 3PY 0.00365 0.00000 0.00103 94 3PZ -0.00215 0.00000 -0.00057 0.00051 95 9 H 1S 0.00666 0.00000 0.00001 0.00023 0.19368 96 2S 0.00461 0.00000 0.00020 0.00012 0.05904 97 3PX 0.00000 -0.00008 0.00000 0.00000 0.00000 98 3PY -0.00020 0.00000 -0.00001 -0.00001 -0.01322 99 3PZ -0.00012 0.00000 -0.00001 -0.00001 0.00808 100 10 H 1S -0.00626 0.00000 0.00048 0.00161 -0.00444 101 2S -0.00263 0.00000 -0.00002 0.00109 -0.00772 102 3PX 0.00000 0.00012 0.00000 0.00000 0.00000 103 3PY -0.00002 0.00000 0.00007 0.00001 0.00049 104 3PZ -0.00109 0.00000 -0.00001 -0.00001 -0.00010 96 97 98 99 100 96 2S 0.02015 97 3PX 0.00000 0.00018 98 3PY -0.00365 0.00000 0.00103 99 3PZ 0.00215 0.00000 -0.00057 0.00051 100 10 H 1S -0.00772 0.00000 -0.00049 -0.00010 0.19368 101 2S -0.00362 0.00000 0.00024 -0.00047 0.05904 102 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 103 3PY -0.00024 0.00000 -0.00006 0.00002 0.01322 104 3PZ -0.00047 0.00000 -0.00002 0.00008 0.00808 101 102 103 104 101 2S 0.02015 102 3PX 0.00000 0.00018 103 3PY 0.00365 0.00000 0.00103 104 3PZ 0.00215 0.00000 0.00057 0.00051 Beta Density Matrix: 1 2 3 4 5 1 1 C 1S 1.03084 2 2S -0.05629 0.15265 3 3S -0.05578 0.10394 0.08249 4 4PX 0.00000 0.00000 0.00000 0.14945 5 4PY -0.00200 -0.00093 0.01718 0.00000 0.19611 6 4PZ 0.00267 -0.00571 -0.01208 0.00000 0.00262 7 5PX 0.00000 0.00000 0.00000 0.10849 0.00000 8 5PY -0.00396 0.00421 0.00627 0.00000 0.06305 9 5PZ 0.01082 -0.01905 -0.01796 0.00000 0.00972 10 6D 0 -0.00109 0.00284 0.00282 0.00000 0.00141 11 6D+1 0.00000 0.00000 0.00000 -0.00366 0.00000 12 6D-1 0.00088 -0.00191 0.00009 0.00000 0.01515 13 6D+2 0.00136 -0.00433 -0.00146 0.00000 0.00502 14 6D-2 0.00000 0.00000 0.00000 -0.00872 0.00000 15 2 C 1S -0.00167 0.00274 0.00885 0.00000 -0.00666 16 2S 0.00274 -0.00537 -0.01296 0.00000 0.01751 17 3S 0.00885 -0.01296 -0.01145 0.00000 0.02422 18 4PX 0.00000 0.00000 0.00000 -0.01580 0.00000 19 4PY 0.00666 -0.01751 -0.02422 0.00000 0.02751 20 4PZ 0.00209 -0.00300 -0.01133 0.00000 0.00780 21 5PX 0.00000 0.00000 0.00000 -0.02102 0.00000 22 5PY 0.01153 -0.02278 -0.01833 0.00000 0.02675 23 5PZ -0.00534 0.00693 0.00389 0.00000 0.00608 24 6D 0 0.00176 -0.00407 -0.00140 0.00000 0.00770 25 6D+1 0.00000 0.00000 0.00000 0.00721 0.00000 26 6D-1 0.00141 -0.00352 -0.00310 0.00000 0.00575 27 6D+2 0.00051 -0.00161 0.00071 0.00000 0.00569 28 6D-2 0.00000 0.00000 0.00000 0.00658 0.00000 29 3 C 1S 0.00819 -0.01712 -0.00040 0.00000 0.00096 30 2S -0.01712 0.03288 0.00241 0.00000 -0.00433 31 3S -0.00040 0.00241 -0.01063 0.00000 -0.00289 32 4PX 0.00000 0.00000 0.00000 0.10197 0.00000 33 4PY 0.00096 -0.00433 -0.00289 0.00000 0.00733 34 4PZ -0.03791 0.07876 0.07341 0.00000 -0.00028 35 5PX 0.00000 0.00000 0.00000 0.06982 0.00000 36 5PY 0.00497 -0.00935 -0.00950 0.00000 0.00413 37 5PZ -0.00514 0.01303 0.01119 0.00000 0.00197 38 6D 0 -0.00492 0.00951 0.00817 0.00000 0.00024 39 6D+1 0.00000 0.00000 0.00000 0.00962 0.00000 40 6D-1 -0.00035 0.00065 0.00189 0.00000 0.01025 41 6D+2 -0.00107 0.00276 0.00372 0.00000 -0.00038 42 6D-2 0.00000 0.00000 0.00000 -0.00125 0.00000 43 4 C 1S -0.00167 0.00364 -0.00277 0.00000 -0.00368 44 2S 0.00364 -0.00762 -0.00019 0.00000 0.00683 45 3S -0.00277 -0.00019 0.00863 0.00000 0.01269 46 4PX 0.00000 0.00000 0.00000 -0.06328 0.00000 47 4PY 0.00368 -0.00683 -0.01269 0.00000 0.00405 48 4PZ 0.00175 -0.00524 -0.00586 0.00000 0.01220 49 5PX 0.00000 0.00000 0.00000 -0.05968 0.00000 50 5PY -0.00187 0.00347 0.00343 0.00000 -0.00168 51 5PZ -0.00077 -0.00169 0.00084 0.00000 0.00904 52 6D 0 -0.00065 0.00122 0.00209 0.00000 -0.00005 53 6D+1 0.00000 0.00000 0.00000 -0.00124 0.00000 54 6D-1 0.00066 -0.00166 -0.00276 0.00000 0.00189 55 6D+2 -0.00022 0.00031 0.00083 0.00000 0.00021 56 6D-2 0.00000 0.00000 0.00000 -0.00090 0.00000 57 5 N 1S 0.00633 -0.01061 0.00545 0.00000 0.02507 58 2S -0.01051 0.01723 -0.00653 0.00000 -0.05063 59 3S -0.01059 0.00937 -0.00705 0.00000 -0.04154 60 4PX 0.00000 0.00000 0.00000 0.10199 0.00000 61 4PY -0.03136 0.06741 0.04653 0.00000 -0.11597 62 4PZ 0.02213 -0.05133 -0.01394 0.00000 0.08619 63 5PX 0.00000 0.00000 0.00000 0.07144 0.00000 64 5PY -0.01501 0.02887 0.01951 0.00000 -0.05056 65 5PZ 0.01592 -0.03471 -0.00935 0.00000 0.05239 66 6D 0 -0.00069 0.00145 0.00012 0.00000 -0.00565 67 6D+1 0.00000 0.00000 0.00000 -0.00781 0.00000 68 6D-1 0.00373 -0.00768 -0.00539 0.00000 0.01068 69 6D+2 0.00205 -0.00345 -0.00143 0.00000 0.00086 70 6D-2 0.00000 0.00000 0.00000 0.00664 0.00000 71 6 N 1S -0.00061 0.00052 -0.00484 0.00000 -0.00182 72 2S 0.00076 -0.00066 0.00792 0.00000 0.00298 73 3S 0.00253 -0.00201 0.01233 0.00000 0.01248 74 4PX 0.00000 0.00000 0.00000 -0.00154 0.00000 75 4PY 0.00337 -0.00799 -0.01857 0.00000 0.00480 76 4PZ 0.00909 -0.01823 -0.04273 0.00000 0.00321 77 5PX 0.00000 0.00000 0.00000 -0.00603 0.00000 78 5PY 0.00196 -0.00372 -0.00844 0.00000 0.00497 79 5PZ 0.00898 -0.01767 -0.03606 0.00000 0.00305 80 6D 0 -0.00034 0.00082 -0.00034 0.00000 0.00034 81 6D+1 0.00000 0.00000 0.00000 0.00092 0.00000 82 6D-1 -0.00056 0.00124 -0.00020 0.00000 -0.00069 83 6D+2 -0.00073 0.00141 0.00190 0.00000 0.00062 84 6D-2 0.00000 0.00000 0.00000 0.00664 0.00000 85 7 H 1S -0.04127 0.08094 0.06252 0.00000 0.14291 86 2S -0.00595 0.01381 0.01062 0.00000 0.04612 87 3PX 0.00000 0.00000 0.00000 0.00512 0.00000 88 3PY 0.00480 -0.00858 -0.00614 0.00000 -0.00746 89 3PZ 0.00270 -0.00512 -0.00439 0.00000 -0.00779 90 8 H 1S -0.00380 0.01274 0.00558 0.00000 -0.02051 91 2S 0.00131 0.00063 -0.00214 0.00000 -0.01460 92 3PX 0.00000 0.00000 0.00000 -0.00071 0.00000 93 3PY -0.00017 0.00052 -0.00012 0.00000 -0.00006 94 3PZ -0.00004 0.00011 -0.00028 0.00000 -0.00091 95 9 H 1S 0.00870 -0.02041 -0.03700 0.00000 -0.00846 96 2S 0.00449 -0.00928 -0.01426 0.00000 -0.01223 97 3PX 0.00000 0.00000 0.00000 0.00353 0.00000 98 3PY -0.00050 0.00093 0.00234 0.00000 -0.00123 99 3PZ -0.00056 0.00120 0.00030 0.00000 -0.00051 100 10 H 1S -0.00061 0.00113 0.00669 0.00000 -0.00289 101 2S -0.00097 0.00161 0.00199 0.00000 -0.00013 102 3PX 0.00000 0.00000 0.00000 -0.00229 0.00000 103 3PY -0.00005 0.00012 0.00079 0.00000 -0.00045 104 3PZ 0.00001 0.00002 0.00073 0.00000 0.00020 6 7 8 9 10 6 4PZ 0.20668 7 5PX 0.00000 0.08032 8 5PY 0.01540 0.00000 0.02792 9 5PZ 0.05353 0.00000 0.00529 0.01892 10 6D 0 -0.01335 0.00000 -0.00263 -0.00303 0.00186 11 6D+1 0.00000 -0.00251 0.00000 0.00000 0.00000 12 6D-1 -0.00289 0.00000 0.00613 -0.00004 -0.00044 13 6D+2 -0.00765 0.00000 -0.00036 -0.00097 0.00099 14 6D-2 0.00000 -0.00610 0.00000 0.00000 0.00000 15 2 C 1S 0.00209 0.00000 -0.01153 -0.00534 0.00176 16 2S -0.00300 0.00000 0.02278 0.00693 -0.00407 17 3S -0.01133 0.00000 0.01833 0.00389 -0.00140 18 4PX 0.00000 -0.02102 0.00000 0.00000 0.00000 19 4PY -0.00780 0.00000 0.02675 -0.00608 -0.00770 20 4PZ -0.00089 0.00000 0.00927 0.00526 -0.00374 21 5PX 0.00000 -0.02118 0.00000 0.00000 0.00000 22 5PY -0.00927 0.00000 0.00948 0.00027 -0.00064 23 5PZ 0.00526 0.00000 -0.00027 0.00239 0.00007 24 6D 0 -0.00374 0.00000 0.00064 0.00007 0.00091 25 6D+1 0.00000 0.00600 0.00000 0.00000 0.00000 26 6D-1 -0.00344 0.00000 0.00250 -0.00051 -0.00012 27 6D+2 -0.00106 0.00000 -0.00006 0.00008 0.00077 28 6D-2 0.00000 0.00442 0.00000 0.00000 0.00000 29 3 C 1S 0.03791 0.00000 0.00497 0.00514 -0.00492 30 2S -0.07876 0.00000 -0.00935 -0.01303 0.00951 31 3S -0.07341 0.00000 -0.00950 -0.01119 0.00817 32 4PX 0.00000 0.06982 0.00000 0.00000 0.00000 33 4PY 0.00028 0.00000 0.00413 -0.00197 0.00024 34 4PZ -0.15776 0.00000 -0.01298 -0.05398 0.01103 35 5PX 0.00000 0.04883 0.00000 0.00000 0.00000 36 5PY 0.01298 0.00000 -0.00146 0.00587 0.00049 37 5PZ -0.05398 0.00000 -0.00587 -0.01380 0.00472 38 6D 0 -0.01103 0.00000 0.00049 -0.00472 0.00064 39 6D+1 0.00000 0.00737 0.00000 0.00000 0.00000 40 6D-1 0.00022 0.00000 0.00418 0.00018 -0.00005 41 6D+2 -0.00416 0.00000 0.00011 -0.00237 0.00010 42 6D-2 0.00000 -0.00002 0.00000 0.00000 0.00000 43 4 C 1S -0.00175 0.00000 0.00187 0.00077 -0.00065 44 2S 0.00524 0.00000 -0.00347 0.00169 0.00122 45 3S 0.00586 0.00000 -0.00343 -0.00084 0.00209 46 4PX 0.00000 -0.05968 0.00000 0.00000 0.00000 47 4PY 0.01220 0.00000 -0.00168 0.00904 0.00005 48 4PZ -0.00734 0.00000 0.00710 0.00194 0.00199 49 5PX 0.00000 -0.05267 0.00000 0.00000 0.00000 50 5PY 0.00710 0.00000 0.00210 0.00016 -0.00119 51 5PZ 0.00194 0.00000 0.00016 0.00151 0.00135 52 6D 0 -0.00199 0.00000 0.00119 -0.00135 -0.00009 53 6D+1 0.00000 -0.00114 0.00000 0.00000 0.00000 54 6D-1 -0.00030 0.00000 0.00123 0.00035 -0.00034 55 6D+2 -0.00113 0.00000 0.00081 -0.00081 -0.00005 56 6D-2 0.00000 -0.00167 0.00000 0.00000 0.00000 57 5 N 1S -0.01489 0.00000 0.00448 -0.00359 0.00029 58 2S 0.03045 0.00000 -0.01585 0.00722 0.00014 59 3S 0.02308 0.00000 -0.01612 0.00552 0.00177 60 4PX 0.00000 0.07061 0.00000 0.00000 0.00000 61 4PY 0.07533 0.00000 -0.04795 0.00588 0.00231 62 4PZ -0.04759 0.00000 -0.01102 0.00303 0.01677 63 5PX 0.00000 0.05007 0.00000 0.00000 0.00000 64 5PY 0.03658 0.00000 -0.02071 0.00368 0.00087 65 5PZ -0.04865 0.00000 -0.01250 -0.00240 0.01337 66 6D 0 -0.00241 0.00000 -0.00062 -0.00142 -0.00041 67 6D+1 0.00000 -0.00528 0.00000 0.00000 0.00000 68 6D-1 -0.00302 0.00000 0.00466 0.00061 -0.00045 69 6D+2 -0.00490 0.00000 -0.00099 -0.00102 0.00055 70 6D-2 0.00000 0.00520 0.00000 0.00000 0.00000 71 6 N 1S -0.00243 0.00000 -0.00125 0.00145 -0.00022 72 2S 0.00672 0.00000 0.00634 -0.00228 -0.00009 73 3S 0.00259 0.00000 0.00813 -0.00425 0.00086 74 4PX 0.00000 -0.01371 0.00000 0.00000 0.00000 75 4PY 0.01611 0.00000 0.00766 0.01093 -0.00045 76 4PZ 0.03697 0.00000 -0.01390 0.03060 0.00122 77 5PX 0.00000 -0.01302 0.00000 0.00000 0.00000 78 5PY 0.01076 0.00000 0.00469 0.00581 -0.00043 79 5PZ 0.04068 0.00000 -0.00930 0.02686 -0.00025 80 6D 0 -0.00145 0.00000 -0.00061 0.00031 0.00024 81 6D+1 0.00000 -0.00034 0.00000 0.00000 0.00000 82 6D-1 -0.00203 0.00000 -0.00004 -0.00017 0.00022 83 6D+2 -0.00227 0.00000 0.00036 -0.00107 0.00005 84 6D-2 0.00000 0.00520 0.00000 0.00000 0.00000 85 7 H 1S 0.09212 0.00000 0.05816 0.02058 -0.00490 86 2S 0.03391 0.00000 0.01868 0.00925 -0.00231 87 3PX 0.00000 0.00373 0.00000 0.00000 0.00000 88 3PY -0.00691 0.00000 -0.00319 -0.00114 0.00025 89 3PZ 0.00038 0.00000 -0.00230 0.00028 -0.00031 90 8 H 1S 0.01221 0.00000 -0.00511 0.01189 0.00043 91 2S 0.00675 0.00000 -0.00569 0.00491 0.00015 92 3PX 0.00000 -0.00084 0.00000 0.00000 0.00000 93 3PY 0.00049 0.00000 0.00056 0.00088 -0.00009 94 3PZ 0.00030 0.00000 0.00007 -0.00052 -0.00028 95 9 H 1S 0.03076 0.00000 -0.00084 0.01721 0.00017 96 2S 0.01967 0.00000 -0.00173 0.00748 -0.00132 97 3PX 0.00000 0.00244 0.00000 0.00000 0.00000 98 3PY -0.00086 0.00000 -0.00049 -0.00105 -0.00017 99 3PZ -0.00307 0.00000 -0.00026 -0.00081 0.00034 100 10 H 1S 0.00273 0.00000 -0.00247 -0.00361 -0.00106 101 2S 0.00478 0.00000 0.00167 -0.00065 -0.00149 102 3PX 0.00000 -0.00213 0.00000 0.00000 0.00000 103 3PY 0.00039 0.00000 -0.00051 -0.00022 0.00002 104 3PZ -0.00065 0.00000 0.00013 -0.00056 0.00002 11 12 13 14 15 11 6D+1 0.00077 12 6D-1 0.00000 0.00263 13 6D+2 0.00000 0.00025 0.00092 14 6D-2 -0.00029 0.00000 0.00000 0.00096 15 2 C 1S 0.00000 -0.00141 0.00051 0.00000 1.03084 16 2S 0.00000 0.00352 -0.00161 0.00000 -0.05629 17 3S 0.00000 0.00310 0.00071 0.00000 -0.05578 18 4PX 0.00721 0.00000 0.00000 -0.00658 0.00000 19 4PY 0.00000 0.00575 -0.00569 0.00000 0.00200 20 4PZ 0.00000 0.00344 -0.00106 0.00000 0.00267 21 5PX 0.00600 0.00000 0.00000 -0.00442 0.00000 22 5PY 0.00000 0.00250 0.00006 0.00000 0.00396 23 5PZ 0.00000 0.00051 0.00008 0.00000 0.01082 24 6D 0 0.00000 0.00012 0.00077 0.00000 -0.00109 25 6D+1 0.00005 0.00000 0.00000 -0.00043 0.00000 26 6D-1 0.00000 0.00036 -0.00003 0.00000 -0.00088 27 6D+2 0.00000 0.00003 0.00066 0.00000 0.00136 28 6D-2 0.00043 0.00000 0.00000 -0.00093 0.00000 29 3 C 1S 0.00000 0.00035 -0.00107 0.00000 -0.00167 30 2S 0.00000 -0.00065 0.00276 0.00000 0.00364 31 3S 0.00000 -0.00189 0.00372 0.00000 -0.00277 32 4PX -0.00962 0.00000 0.00000 -0.00125 0.00000 33 4PY 0.00000 -0.01025 -0.00038 0.00000 -0.00368 34 4PZ 0.00000 0.00022 0.00416 0.00000 0.00175 35 5PX -0.00737 0.00000 0.00000 -0.00002 0.00000 36 5PY 0.00000 -0.00418 0.00011 0.00000 0.00187 37 5PZ 0.00000 0.00018 0.00237 0.00000 -0.00077 38 6D 0 0.00000 0.00005 0.00010 0.00000 -0.00065 39 6D+1 -0.00002 0.00000 0.00000 -0.00065 0.00000 40 6D-1 0.00000 0.00173 0.00028 0.00000 -0.00066 41 6D+2 0.00000 -0.00028 0.00003 0.00000 -0.00022 42 6D-2 0.00065 0.00000 0.00000 -0.00022 0.00000 43 4 C 1S 0.00000 0.00066 -0.00022 0.00000 0.00819 44 2S 0.00000 -0.00166 0.00031 0.00000 -0.01712 45 3S 0.00000 -0.00276 0.00083 0.00000 -0.00040 46 4PX 0.00124 0.00000 0.00000 0.00090 0.00000 47 4PY 0.00000 -0.00189 -0.00021 0.00000 -0.00096 48 4PZ 0.00000 0.00030 0.00113 0.00000 -0.03791 49 5PX 0.00114 0.00000 0.00000 0.00167 0.00000 50 5PY 0.00000 -0.00123 -0.00081 0.00000 -0.00497 51 5PZ 0.00000 -0.00035 0.00081 0.00000 -0.00514 52 6D 0 0.00000 -0.00034 -0.00005 0.00000 -0.00492 53 6D+1 0.00070 0.00000 0.00000 -0.00051 0.00000 54 6D-1 0.00000 0.00067 -0.00027 0.00000 0.00035 55 6D+2 0.00000 -0.00027 0.00000 0.00000 -0.00107 56 6D-2 -0.00051 0.00000 0.00000 0.00025 0.00000 57 5 N 1S 0.00000 0.00657 0.00216 0.00000 0.00633 58 2S 0.00000 -0.01277 -0.00354 0.00000 -0.01051 59 3S 0.00000 -0.01356 -0.00196 0.00000 -0.01059 60 4PX 0.00510 0.00000 0.00000 -0.01271 0.00000 61 4PY 0.00000 -0.01491 -0.00306 0.00000 0.03136 62 4PZ 0.00000 -0.00480 0.01354 0.00000 0.02213 63 5PX 0.00395 0.00000 0.00000 -0.00907 0.00000 64 5PY 0.00000 -0.00675 -0.00144 0.00000 0.01501 65 5PZ 0.00000 -0.00503 0.00993 0.00000 0.01592 66 6D 0 0.00000 0.00007 -0.00046 0.00000 -0.00069 67 6D+1 -0.00031 0.00000 0.00000 0.00094 0.00000 68 6D-1 0.00000 0.00125 0.00018 0.00000 -0.00373 69 6D+2 0.00000 0.00002 0.00047 0.00000 0.00205 70 6D-2 -0.00044 0.00000 0.00000 -0.00009 0.00000 71 6 N 1S 0.00000 -0.00154 -0.00051 0.00000 -0.00061 72 2S 0.00000 0.00279 0.00072 0.00000 0.00076 73 3S 0.00000 0.00227 0.00179 0.00000 0.00253 74 4PX -0.00792 0.00000 0.00000 0.00358 0.00000 75 4PY 0.00000 0.00712 0.00004 0.00000 -0.00337 76 4PZ 0.00000 0.00348 -0.00029 0.00000 0.00909 77 5PX -0.00579 0.00000 0.00000 0.00312 0.00000 78 5PY 0.00000 0.00329 -0.00011 0.00000 -0.00196 79 5PZ 0.00000 0.00219 -0.00074 0.00000 0.00898 80 6D 0 0.00000 0.00029 0.00007 0.00000 -0.00034 81 6D+1 -0.00056 0.00000 0.00000 0.00015 0.00000 82 6D-1 0.00000 0.00058 0.00008 0.00000 0.00056 83 6D+2 0.00000 0.00003 0.00006 0.00000 -0.00073 84 6D-2 -0.00044 0.00000 0.00000 -0.00009 0.00000 85 7 H 1S 0.00000 0.01060 -0.00307 0.00000 -0.00380 86 2S 0.00000 0.00429 -0.00102 0.00000 0.00131 87 3PX -0.00013 0.00000 0.00000 -0.00029 0.00000 88 3PY 0.00000 -0.00028 0.00034 0.00000 0.00017 89 3PZ 0.00000 -0.00046 -0.00016 0.00000 -0.00004 90 8 H 1S 0.00000 -0.00110 0.00159 0.00000 -0.04127 91 2S 0.00000 -0.00106 0.00039 0.00000 -0.00595 92 3PX 0.00025 0.00000 0.00000 -0.00022 0.00000 93 3PY 0.00000 0.00006 0.00006 0.00000 -0.00480 94 3PZ 0.00000 0.00008 -0.00029 0.00000 0.00270 95 9 H 1S 0.00000 -0.00865 -0.00115 0.00000 -0.00061 96 2S 0.00000 -0.00313 -0.00113 0.00000 -0.00097 97 3PX -0.00033 0.00000 0.00000 -0.00004 0.00000 98 3PY 0.00000 0.00031 -0.00002 0.00000 0.00005 99 3PZ 0.00000 -0.00048 0.00007 0.00000 0.00001 100 10 H 1S 0.00000 0.00162 -0.00078 0.00000 0.00870 101 2S 0.00000 0.00165 -0.00092 0.00000 0.00449 102 3PX 0.00005 0.00000 0.00000 0.00003 0.00000 103 3PY 0.00000 -0.00005 0.00001 0.00000 0.00050 104 3PZ 0.00000 -0.00004 0.00001 0.00000 -0.00056 16 17 18 19 20 16 2S 0.15265 17 3S 0.10394 0.08249 18 4PX 0.00000 0.00000 0.14945 19 4PY 0.00093 -0.01718 0.00000 0.19611 20 4PZ -0.00571 -0.01208 0.00000 -0.00262 0.20668 21 5PX 0.00000 0.00000 0.10849 0.00000 0.00000 22 5PY -0.00421 -0.00627 0.00000 0.06305 -0.01540 23 5PZ -0.01905 -0.01796 0.00000 -0.00972 0.05353 24 6D 0 0.00284 0.00282 0.00000 -0.00141 -0.01335 25 6D+1 0.00000 0.00000 -0.00366 0.00000 0.00000 26 6D-1 0.00191 -0.00009 0.00000 0.01515 0.00289 27 6D+2 -0.00433 -0.00146 0.00000 -0.00502 -0.00765 28 6D-2 0.00000 0.00000 0.00872 0.00000 0.00000 29 3 C 1S 0.00364 -0.00277 0.00000 0.00368 -0.00175 30 2S -0.00762 -0.00019 0.00000 -0.00683 0.00524 31 3S -0.00019 0.00863 0.00000 -0.01269 0.00586 32 4PX 0.00000 0.00000 -0.06328 0.00000 0.00000 33 4PY 0.00683 0.01269 0.00000 0.00405 -0.01220 34 4PZ -0.00524 -0.00586 0.00000 -0.01220 -0.00734 35 5PX 0.00000 0.00000 -0.05968 0.00000 0.00000 36 5PY -0.00347 -0.00343 0.00000 -0.00168 -0.00710 37 5PZ -0.00169 0.00084 0.00000 -0.00904 0.00194 38 6D 0 0.00122 0.00209 0.00000 0.00005 -0.00199 39 6D+1 0.00000 0.00000 -0.00124 0.00000 0.00000 40 6D-1 0.00166 0.00276 0.00000 0.00189 0.00030 41 6D+2 0.00031 0.00083 0.00000 -0.00021 -0.00113 42 6D-2 0.00000 0.00000 0.00090 0.00000 0.00000 43 4 C 1S -0.01712 -0.00040 0.00000 -0.00096 0.03791 44 2S 0.03288 0.00241 0.00000 0.00433 -0.07876 45 3S 0.00241 -0.01063 0.00000 0.00289 -0.07341 46 4PX 0.00000 0.00000 0.10197 0.00000 0.00000 47 4PY 0.00433 0.00289 0.00000 0.00733 -0.00028 48 4PZ 0.07876 0.07341 0.00000 0.00028 -0.15776 49 5PX 0.00000 0.00000 0.06982 0.00000 0.00000 50 5PY 0.00935 0.00950 0.00000 0.00413 -0.01298 51 5PZ 0.01303 0.01119 0.00000 -0.00197 -0.05398 52 6D 0 0.00951 0.00817 0.00000 -0.00024 -0.01103 53 6D+1 0.00000 0.00000 0.00962 0.00000 0.00000 54 6D-1 -0.00065 -0.00189 0.00000 0.01025 -0.00022 55 6D+2 0.00276 0.00372 0.00000 0.00038 -0.00416 56 6D-2 0.00000 0.00000 0.00125 0.00000 0.00000 57 5 N 1S -0.01061 0.00545 0.00000 -0.02507 -0.01489 58 2S 0.01723 -0.00653 0.00000 0.05063 0.03045 59 3S 0.00937 -0.00705 0.00000 0.04154 0.02308 60 4PX 0.00000 0.00000 0.10199 0.00000 0.00000 61 4PY -0.06741 -0.04653 0.00000 -0.11597 -0.07533 62 4PZ -0.05133 -0.01394 0.00000 -0.08619 -0.04759 63 5PX 0.00000 0.00000 0.07144 0.00000 0.00000 64 5PY -0.02887 -0.01951 0.00000 -0.05056 -0.03658 65 5PZ -0.03471 -0.00935 0.00000 -0.05239 -0.04865 66 6D 0 0.00145 0.00012 0.00000 0.00565 -0.00241 67 6D+1 0.00000 0.00000 -0.00781 0.00000 0.00000 68 6D-1 0.00768 0.00539 0.00000 0.01068 0.00302 69 6D+2 -0.00345 -0.00143 0.00000 -0.00086 -0.00490 70 6D-2 0.00000 0.00000 -0.00664 0.00000 0.00000 71 6 N 1S 0.00052 -0.00484 0.00000 0.00182 -0.00243 72 2S -0.00066 0.00792 0.00000 -0.00298 0.00672 73 3S -0.00201 0.01233 0.00000 -0.01248 0.00259 74 4PX 0.00000 0.00000 -0.00154 0.00000 0.00000 75 4PY 0.00799 0.01857 0.00000 0.00480 -0.01611 76 4PZ -0.01823 -0.04273 0.00000 -0.00321 0.03697 77 5PX 0.00000 0.00000 -0.00603 0.00000 0.00000 78 5PY 0.00372 0.00844 0.00000 0.00497 -0.01076 79 5PZ -0.01767 -0.03606 0.00000 -0.00305 0.04068 80 6D 0 0.00082 -0.00034 0.00000 -0.00034 -0.00145 81 6D+1 0.00000 0.00000 0.00092 0.00000 0.00000 82 6D-1 -0.00124 0.00020 0.00000 -0.00069 0.00203 83 6D+2 0.00141 0.00190 0.00000 -0.00062 -0.00227 84 6D-2 0.00000 0.00000 -0.00664 0.00000 0.00000 85 7 H 1S 0.01274 0.00558 0.00000 0.02051 0.01221 86 2S 0.00063 -0.00214 0.00000 0.01460 0.00675 87 3PX 0.00000 0.00000 -0.00071 0.00000 0.00000 88 3PY -0.00052 0.00012 0.00000 -0.00006 -0.00049 89 3PZ 0.00011 -0.00028 0.00000 0.00091 0.00030 90 8 H 1S 0.08094 0.06252 0.00000 -0.14291 0.09212 91 2S 0.01381 0.01062 0.00000 -0.04612 0.03391 92 3PX 0.00000 0.00000 0.00512 0.00000 0.00000 93 3PY 0.00858 0.00614 0.00000 -0.00746 0.00691 94 3PZ -0.00512 -0.00439 0.00000 0.00779 0.00038 95 9 H 1S 0.00113 0.00669 0.00000 0.00289 0.00273 96 2S 0.00161 0.00199 0.00000 0.00013 0.00478 97 3PX 0.00000 0.00000 -0.00229 0.00000 0.00000 98 3PY -0.00012 -0.00079 0.00000 -0.00045 -0.00039 99 3PZ 0.00002 0.00073 0.00000 -0.00020 -0.00065 100 10 H 1S -0.02041 -0.03700 0.00000 0.00846 0.03076 101 2S -0.00928 -0.01426 0.00000 0.01223 0.01967 102 3PX 0.00000 0.00000 0.00353 0.00000 0.00000 103 3PY -0.00093 -0.00234 0.00000 -0.00123 0.00086 104 3PZ 0.00120 0.00030 0.00000 0.00051 -0.00307 21 22 23 24 25 21 5PX 0.08032 22 5PY 0.00000 0.02792 23 5PZ 0.00000 -0.00529 0.01892 24 6D 0 0.00000 0.00263 -0.00303 0.00186 25 6D+1 -0.00251 0.00000 0.00000 0.00000 0.00077 26 6D-1 0.00000 0.00613 0.00004 0.00044 0.00000 27 6D+2 0.00000 0.00036 -0.00097 0.00099 0.00000 28 6D-2 0.00610 0.00000 0.00000 0.00000 0.00029 29 3 C 1S 0.00000 -0.00187 0.00077 -0.00065 0.00000 30 2S 0.00000 0.00347 0.00169 0.00122 0.00000 31 3S 0.00000 0.00343 -0.00084 0.00209 0.00000 32 4PX -0.05968 0.00000 0.00000 0.00000 0.00124 33 4PY 0.00000 -0.00168 -0.00904 -0.00005 0.00000 34 4PZ 0.00000 -0.00710 0.00194 0.00199 0.00000 35 5PX -0.05267 0.00000 0.00000 0.00000 0.00114 36 5PY 0.00000 0.00210 -0.00016 0.00119 0.00000 37 5PZ 0.00000 -0.00016 0.00151 0.00135 0.00000 38 6D 0 0.00000 -0.00119 -0.00135 -0.00009 0.00000 39 6D+1 -0.00114 0.00000 0.00000 0.00000 0.00070 40 6D-1 0.00000 0.00123 -0.00035 0.00034 0.00000 41 6D+2 0.00000 -0.00081 -0.00081 -0.00005 0.00000 42 6D-2 0.00167 0.00000 0.00000 0.00000 0.00051 43 4 C 1S 0.00000 -0.00497 0.00514 -0.00492 0.00000 44 2S 0.00000 0.00935 -0.01303 0.00951 0.00000 45 3S 0.00000 0.00950 -0.01119 0.00817 0.00000 46 4PX 0.06982 0.00000 0.00000 0.00000 -0.00962 47 4PY 0.00000 0.00413 0.00197 -0.00024 0.00000 48 4PZ 0.00000 0.01298 -0.05398 0.01103 0.00000 49 5PX 0.04883 0.00000 0.00000 0.00000 -0.00737 50 5PY 0.00000 -0.00146 -0.00587 -0.00049 0.00000 51 5PZ 0.00000 0.00587 -0.01380 0.00472 0.00000 52 6D 0 0.00000 -0.00049 -0.00472 0.00064 0.00000 53 6D+1 0.00737 0.00000 0.00000 0.00000 -0.00002 54 6D-1 0.00000 0.00418 -0.00018 0.00005 0.00000 55 6D+2 0.00000 -0.00011 -0.00237 0.00010 0.00000 56 6D-2 0.00002 0.00000 0.00000 0.00000 -0.00065 57 5 N 1S 0.00000 -0.00448 -0.00359 0.00029 0.00000 58 2S 0.00000 0.01585 0.00722 0.00014 0.00000 59 3S 0.00000 0.01612 0.00552 0.00177 0.00000 60 4PX 0.07061 0.00000 0.00000 0.00000 0.00510 61 4PY 0.00000 -0.04795 -0.00588 -0.00231 0.00000 62 4PZ 0.00000 0.01102 0.00303 0.01677 0.00000 63 5PX 0.05007 0.00000 0.00000 0.00000 0.00395 64 5PY 0.00000 -0.02071 -0.00368 -0.00087 0.00000 65 5PZ 0.00000 0.01250 -0.00240 0.01337 0.00000 66 6D 0 0.00000 0.00062 -0.00142 -0.00041 0.00000 67 6D+1 -0.00528 0.00000 0.00000 0.00000 -0.00031 68 6D-1 0.00000 0.00466 -0.00061 0.00045 0.00000 69 6D+2 0.00000 0.00099 -0.00102 0.00055 0.00000 70 6D-2 -0.00520 0.00000 0.00000 0.00000 0.00044 71 6 N 1S 0.00000 0.00125 0.00145 -0.00022 0.00000 72 2S 0.00000 -0.00634 -0.00228 -0.00009 0.00000 73 3S 0.00000 -0.00813 -0.00425 0.00086 0.00000 74 4PX -0.01371 0.00000 0.00000 0.00000 -0.00792 75 4PY 0.00000 0.00766 -0.01093 0.00045 0.00000 76 4PZ 0.00000 0.01390 0.03060 0.00122 0.00000 77 5PX -0.01302 0.00000 0.00000 0.00000 -0.00579 78 5PY 0.00000 0.00469 -0.00581 0.00043 0.00000 79 5PZ 0.00000 0.00930 0.02686 -0.00025 0.00000 80 6D 0 0.00000 0.00061 0.00031 0.00024 0.00000 81 6D+1 -0.00034 0.00000 0.00000 0.00000 -0.00056 82 6D-1 0.00000 -0.00004 0.00017 -0.00022 0.00000 83 6D+2 0.00000 -0.00036 -0.00107 0.00005 0.00000 84 6D-2 -0.00520 0.00000 0.00000 0.00000 0.00044 85 7 H 1S 0.00000 0.00511 0.01189 0.00043 0.00000 86 2S 0.00000 0.00569 0.00491 0.00015 0.00000 87 3PX -0.00084 0.00000 0.00000 0.00000 0.00025 88 3PY 0.00000 0.00056 -0.00088 0.00009 0.00000 89 3PZ 0.00000 -0.00007 -0.00052 -0.00028 0.00000 90 8 H 1S 0.00000 -0.05816 0.02058 -0.00490 0.00000 91 2S 0.00000 -0.01868 0.00925 -0.00231 0.00000 92 3PX 0.00373 0.00000 0.00000 0.00000 -0.00013 93 3PY 0.00000 -0.00319 0.00114 -0.00025 0.00000 94 3PZ 0.00000 0.00230 0.00028 -0.00031 0.00000 95 9 H 1S 0.00000 0.00247 -0.00361 -0.00106 0.00000 96 2S 0.00000 -0.00167 -0.00065 -0.00149 0.00000 97 3PX -0.00213 0.00000 0.00000 0.00000 0.00005 98 3PY 0.00000 -0.00051 0.00022 -0.00002 0.00000 99 3PZ 0.00000 -0.00013 -0.00056 0.00002 0.00000 100 10 H 1S 0.00000 0.00084 0.01721 0.00017 0.00000 101 2S 0.00000 0.00173 0.00748 -0.00132 0.00000 102 3PX 0.00244 0.00000 0.00000 0.00000 -0.00033 103 3PY 0.00000 -0.00049 0.00105 0.00017 0.00000 104 3PZ 0.00000 0.00026 -0.00081 0.00034 0.00000 26 27 28 29 30 26 6D-1 0.00263 27 6D+2 -0.00025 0.00092 28 6D-2 0.00000 0.00000 0.00096 29 3 C 1S -0.00066 -0.00022 0.00000 1.03084 30 2S 0.00166 0.00031 0.00000 -0.05629 0.15265 31 3S 0.00276 0.00083 0.00000 -0.05578 0.10394 32 4PX 0.00000 0.00000 -0.00090 0.00000 0.00000 33 4PY -0.00189 0.00021 0.00000 -0.00200 -0.00093 34 4PZ -0.00030 0.00113 0.00000 -0.00267 0.00571 35 5PX 0.00000 0.00000 -0.00167 0.00000 0.00000 36 5PY -0.00123 0.00081 0.00000 -0.00396 0.00421 37 5PZ 0.00035 0.00081 0.00000 -0.01082 0.01905 38 6D 0 0.00034 -0.00005 0.00000 -0.00109 0.00284 39 6D+1 0.00000 0.00000 0.00051 0.00000 0.00000 40 6D-1 0.00067 0.00027 0.00000 -0.00088 0.00191 41 6D+2 0.00027 0.00000 0.00000 0.00136 -0.00433 42 6D-2 0.00000 0.00000 0.00025 0.00000 0.00000 43 4 C 1S -0.00035 -0.00107 0.00000 -0.00167 0.00274 44 2S 0.00065 0.00276 0.00000 0.00274 -0.00537 45 3S 0.00189 0.00372 0.00000 0.00885 -0.01296 46 4PX 0.00000 0.00000 0.00125 0.00000 0.00000 47 4PY -0.01025 0.00038 0.00000 0.00666 -0.01751 48 4PZ -0.00022 0.00416 0.00000 -0.00209 0.00300 49 5PX 0.00000 0.00000 0.00002 0.00000 0.00000 50 5PY -0.00418 -0.00011 0.00000 0.01153 -0.02278 51 5PZ -0.00018 0.00237 0.00000 0.00534 -0.00693 52 6D 0 -0.00005 0.00010 0.00000 0.00176 -0.00407 53 6D+1 0.00000 0.00000 0.00065 0.00000 0.00000 54 6D-1 0.00173 -0.00028 0.00000 -0.00141 0.00352 55 6D+2 0.00028 0.00003 0.00000 0.00051 -0.00161 56 6D-2 0.00000 0.00000 -0.00022 0.00000 0.00000 57 5 N 1S -0.00657 0.00216 0.00000 -0.00061 0.00052 58 2S 0.01277 -0.00354 0.00000 0.00076 -0.00066 59 3S 0.01356 -0.00196 0.00000 0.00253 -0.00201 60 4PX 0.00000 0.00000 0.01271 0.00000 0.00000 61 4PY -0.01491 0.00306 0.00000 0.00337 -0.00799 62 4PZ 0.00480 0.01354 0.00000 -0.00909 0.01823 63 5PX 0.00000 0.00000 0.00907 0.00000 0.00000 64 5PY -0.00675 0.00144 0.00000 0.00196 -0.00372 65 5PZ 0.00503 0.00993 0.00000 -0.00898 0.01767 66 6D 0 -0.00007 -0.00046 0.00000 -0.00034 0.00082 67 6D+1 0.00000 0.00000 -0.00094 0.00000 0.00000 68 6D-1 0.00125 -0.00018 0.00000 0.00056 -0.00124 69 6D+2 -0.00002 0.00047 0.00000 -0.00073 0.00141 70 6D-2 0.00000 0.00000 -0.00009 0.00000 0.00000 71 6 N 1S 0.00154 -0.00051 0.00000 0.00633 -0.01061 72 2S -0.00279 0.00072 0.00000 -0.01051 0.01723 73 3S -0.00227 0.00179 0.00000 -0.01059 0.00937 74 4PX 0.00000 0.00000 -0.00358 0.00000 0.00000 75 4PY 0.00712 -0.00004 0.00000 -0.03136 0.06741 76 4PZ -0.00348 -0.00029 0.00000 -0.02213 0.05133 77 5PX 0.00000 0.00000 -0.00312 0.00000 0.00000 78 5PY 0.00329 0.00011 0.00000 -0.01501 0.02887 79 5PZ -0.00219 -0.00074 0.00000 -0.01592 0.03471 80 6D 0 -0.00029 0.00007 0.00000 -0.00069 0.00145 81 6D+1 0.00000 0.00000 -0.00015 0.00000 0.00000 82 6D-1 0.00058 -0.00008 0.00000 -0.00373 0.00768 83 6D+2 -0.00003 0.00006 0.00000 0.00205 -0.00345 84 6D-2 0.00000 0.00000 -0.00009 0.00000 0.00000 85 7 H 1S 0.00110 0.00159 0.00000 0.00870 -0.02041 86 2S 0.00106 0.00039 0.00000 0.00449 -0.00928 87 3PX 0.00000 0.00000 0.00022 0.00000 0.00000 88 3PY 0.00006 -0.00006 0.00000 -0.00050 0.00093 89 3PZ -0.00008 -0.00029 0.00000 0.00056 -0.00120 90 8 H 1S -0.01060 -0.00307 0.00000 -0.00061 0.00113 91 2S -0.00429 -0.00102 0.00000 -0.00097 0.00161 92 3PX 0.00000 0.00000 0.00029 0.00000 0.00000 93 3PY -0.00028 -0.00034 0.00000 -0.00005 0.00012 94 3PZ 0.00046 -0.00016 0.00000 -0.00001 -0.00002 95 9 H 1S -0.00162 -0.00078 0.00000 -0.04127 0.08094 96 2S -0.00165 -0.00092 0.00000 -0.00595 0.01381 97 3PX 0.00000 0.00000 -0.00003 0.00000 0.00000 98 3PY -0.00005 -0.00001 0.00000 0.00480 -0.00858 99 3PZ 0.00004 0.00001 0.00000 -0.00270 0.00512 100 10 H 1S 0.00865 -0.00115 0.00000 -0.00380 0.01274 101 2S 0.00313 -0.00113 0.00000 0.00131 0.00063 102 3PX 0.00000 0.00000 0.00004 0.00000 0.00000 103 3PY 0.00031 0.00002 0.00000 -0.00017 0.00052 104 3PZ 0.00048 0.00007 0.00000 0.00004 -0.00011 31 32 33 34 35 31 3S 0.08249 32 4PX 0.00000 0.14945 33 4PY 0.01718 0.00000 0.19611 34 4PZ 0.01208 0.00000 -0.00262 0.20668 35 5PX 0.00000 0.10849 0.00000 0.00000 0.08032 36 5PY 0.00627 0.00000 0.06305 -0.01540 0.00000 37 5PZ 0.01796 0.00000 -0.00972 0.05353 0.00000 38 6D 0 0.00282 0.00000 0.00141 0.01335 0.00000 39 6D+1 0.00000 0.00366 0.00000 0.00000 0.00251 40 6D-1 -0.00009 0.00000 -0.01515 -0.00289 0.00000 41 6D+2 -0.00146 0.00000 0.00502 0.00765 0.00000 42 6D-2 0.00000 -0.00872 0.00000 0.00000 -0.00610 43 4 C 1S 0.00885 0.00000 -0.00666 -0.00209 0.00000 44 2S -0.01296 0.00000 0.01751 0.00300 0.00000 45 3S -0.01145 0.00000 0.02422 0.01133 0.00000 46 4PX 0.00000 -0.01580 0.00000 0.00000 -0.02102 47 4PY -0.02422 0.00000 0.02751 0.00780 0.00000 48 4PZ 0.01133 0.00000 -0.00780 -0.00089 0.00000 49 5PX 0.00000 -0.02102 0.00000 0.00000 -0.02118 50 5PY -0.01833 0.00000 0.02675 0.00927 0.00000 51 5PZ -0.00389 0.00000 -0.00608 0.00526 0.00000 52 6D 0 -0.00140 0.00000 0.00770 0.00374 0.00000 53 6D+1 0.00000 -0.00721 0.00000 0.00000 -0.00600 54 6D-1 0.00310 0.00000 -0.00575 -0.00344 0.00000 55 6D+2 0.00071 0.00000 0.00569 0.00106 0.00000 56 6D-2 0.00000 0.00658 0.00000 0.00000 0.00442 57 5 N 1S -0.00484 0.00000 -0.00182 0.00243 0.00000 58 2S 0.00792 0.00000 0.00298 -0.00672 0.00000 59 3S 0.01233 0.00000 0.01248 -0.00259 0.00000 60 4PX 0.00000 -0.00154 0.00000 0.00000 -0.01371 61 4PY -0.01857 0.00000 0.00480 -0.01611 0.00000 62 4PZ 0.04273 0.00000 -0.00321 0.03697 0.00000 63 5PX 0.00000 -0.00603 0.00000 0.00000 -0.01302 64 5PY -0.00844 0.00000 0.00497 -0.01076 0.00000 65 5PZ 0.03606 0.00000 -0.00305 0.04068 0.00000 66 6D 0 -0.00034 0.00000 0.00034 0.00145 0.00000 67 6D+1 0.00000 -0.00092 0.00000 0.00000 0.00034 68 6D-1 0.00020 0.00000 0.00069 -0.00203 0.00000 69 6D+2 0.00190 0.00000 0.00062 0.00227 0.00000 70 6D-2 0.00000 0.00664 0.00000 0.00000 0.00520 71 6 N 1S 0.00545 0.00000 0.02507 0.01489 0.00000 72 2S -0.00653 0.00000 -0.05063 -0.03045 0.00000 73 3S -0.00705 0.00000 -0.04154 -0.02308 0.00000 74 4PX 0.00000 0.10199 0.00000 0.00000 0.07061 75 4PY 0.04653 0.00000 -0.11597 -0.07533 0.00000 76 4PZ 0.01394 0.00000 -0.08619 -0.04759 0.00000 77 5PX 0.00000 0.07144 0.00000 0.00000 0.05007 78 5PY 0.01951 0.00000 -0.05056 -0.03658 0.00000 79 5PZ 0.00935 0.00000 -0.05239 -0.04865 0.00000 80 6D 0 0.00012 0.00000 -0.00565 0.00241 0.00000 81 6D+1 0.00000 0.00781 0.00000 0.00000 0.00528 82 6D-1 0.00539 0.00000 -0.01068 -0.00302 0.00000 83 6D+2 -0.00143 0.00000 0.00086 0.00490 0.00000 84 6D-2 0.00000 0.00664 0.00000 0.00000 0.00520 85 7 H 1S -0.03700 0.00000 -0.00846 -0.03076 0.00000 86 2S -0.01426 0.00000 -0.01223 -0.01967 0.00000 87 3PX 0.00000 0.00353 0.00000 0.00000 0.00244 88 3PY 0.00234 0.00000 -0.00123 0.00086 0.00000 89 3PZ -0.00030 0.00000 0.00051 -0.00307 0.00000 90 8 H 1S 0.00669 0.00000 -0.00289 -0.00273 0.00000 91 2S 0.00199 0.00000 -0.00013 -0.00478 0.00000 92 3PX 0.00000 -0.00229 0.00000 0.00000 -0.00213 93 3PY 0.00079 0.00000 -0.00045 -0.00039 0.00000 94 3PZ -0.00073 0.00000 -0.00020 -0.00065 0.00000 95 9 H 1S 0.06252 0.00000 0.14291 -0.09212 0.00000 96 2S 0.01062 0.00000 0.04612 -0.03391 0.00000 97 3PX 0.00000 0.00512 0.00000 0.00000 0.00373 98 3PY -0.00614 0.00000 -0.00746 0.00691 0.00000 99 3PZ 0.00439 0.00000 0.00779 0.00038 0.00000 100 10 H 1S 0.00558 0.00000 -0.02051 -0.01221 0.00000 101 2S -0.00214 0.00000 -0.01460 -0.00675 0.00000 102 3PX 0.00000 -0.00071 0.00000 0.00000 -0.00084 103 3PY -0.00012 0.00000 -0.00006 -0.00049 0.00000 104 3PZ 0.00028 0.00000 0.00091 0.00030 0.00000 36 37 38 39 40 36 5PY 0.02792 37 5PZ -0.00529 0.01892 38 6D 0 -0.00263 0.00303 0.00186 39 6D+1 0.00000 0.00000 0.00000 0.00077 40 6D-1 -0.00613 -0.00004 0.00044 0.00000 0.00263 41 6D+2 -0.00036 0.00097 0.00099 0.00000 -0.00025 42 6D-2 0.00000 0.00000 0.00000 0.00029 0.00000 43 4 C 1S -0.01153 0.00534 0.00176 0.00000 0.00141 44 2S 0.02278 -0.00693 -0.00407 0.00000 -0.00352 45 3S 0.01833 -0.00389 -0.00140 0.00000 -0.00310 46 4PX 0.00000 0.00000 0.00000 -0.00721 0.00000 47 4PY 0.02675 0.00608 -0.00770 0.00000 -0.00575 48 4PZ -0.00927 0.00526 0.00374 0.00000 0.00344 49 5PX 0.00000 0.00000 0.00000 -0.00600 0.00000 50 5PY 0.00948 -0.00027 -0.00064 0.00000 -0.00250 51 5PZ 0.00027 0.00239 -0.00007 0.00000 0.00051 52 6D 0 0.00064 -0.00007 0.00091 0.00000 -0.00012 53 6D+1 0.00000 0.00000 0.00000 0.00005 0.00000 54 6D-1 -0.00250 -0.00051 0.00012 0.00000 0.00036 55 6D+2 -0.00006 -0.00008 0.00077 0.00000 -0.00003 56 6D-2 0.00000 0.00000 0.00000 -0.00043 0.00000 57 5 N 1S -0.00125 -0.00145 -0.00022 0.00000 0.00154 58 2S 0.00634 0.00228 -0.00009 0.00000 -0.00279 59 3S 0.00813 0.00425 0.00086 0.00000 -0.00227 60 4PX 0.00000 0.00000 0.00000 0.00792 0.00000 61 4PY 0.00766 -0.01093 -0.00045 0.00000 -0.00712 62 4PZ 0.01390 0.03060 -0.00122 0.00000 0.00348 63 5PX 0.00000 0.00000 0.00000 0.00579 0.00000 64 5PY 0.00469 -0.00581 -0.00043 0.00000 -0.00329 65 5PZ 0.00930 0.02686 0.00025 0.00000 0.00219 66 6D 0 -0.00061 -0.00031 0.00024 0.00000 -0.00029 67 6D+1 0.00000 0.00000 0.00000 -0.00056 0.00000 68 6D-1 0.00004 -0.00017 -0.00022 0.00000 0.00058 69 6D+2 0.00036 0.00107 0.00005 0.00000 -0.00003 70 6D-2 0.00000 0.00000 0.00000 0.00044 0.00000 71 6 N 1S 0.00448 0.00359 0.00029 0.00000 -0.00657 72 2S -0.01585 -0.00722 0.00014 0.00000 0.01277 73 3S -0.01612 -0.00552 0.00177 0.00000 0.01356 74 4PX 0.00000 0.00000 0.00000 -0.00510 0.00000 75 4PY -0.04795 -0.00588 0.00231 0.00000 0.01491 76 4PZ 0.01102 0.00303 -0.01677 0.00000 -0.00480 77 5PX 0.00000 0.00000 0.00000 -0.00395 0.00000 78 5PY -0.02071 -0.00368 0.00087 0.00000 0.00675 79 5PZ 0.01250 -0.00240 -0.01337 0.00000 -0.00503 80 6D 0 -0.00062 0.00142 -0.00041 0.00000 -0.00007 81 6D+1 0.00000 0.00000 0.00000 -0.00031 0.00000 82 6D-1 -0.00466 0.00061 0.00045 0.00000 0.00125 83 6D+2 -0.00099 0.00102 0.00055 0.00000 -0.00002 84 6D-2 0.00000 0.00000 0.00000 0.00044 0.00000 85 7 H 1S -0.00084 -0.01721 0.00017 0.00000 0.00865 86 2S -0.00173 -0.00748 -0.00132 0.00000 0.00313 87 3PX 0.00000 0.00000 0.00000 0.00033 0.00000 88 3PY -0.00049 0.00105 -0.00017 0.00000 -0.00031 89 3PZ 0.00026 -0.00081 -0.00034 0.00000 -0.00048 90 8 H 1S -0.00247 0.00361 -0.00106 0.00000 -0.00162 91 2S 0.00167 0.00065 -0.00149 0.00000 -0.00165 92 3PX 0.00000 0.00000 0.00000 -0.00005 0.00000 93 3PY -0.00051 0.00022 0.00002 0.00000 0.00005 94 3PZ -0.00013 -0.00056 -0.00002 0.00000 -0.00004 95 9 H 1S 0.05816 -0.02058 -0.00490 0.00000 -0.01060 96 2S 0.01868 -0.00925 -0.00231 0.00000 -0.00429 97 3PX 0.00000 0.00000 0.00000 0.00013 0.00000 98 3PY -0.00319 0.00114 0.00025 0.00000 0.00028 99 3PZ 0.00230 0.00028 0.00031 0.00000 -0.00046 100 10 H 1S -0.00511 -0.01189 0.00043 0.00000 0.00110 101 2S -0.00569 -0.00491 0.00015 0.00000 0.00106 102 3PX 0.00000 0.00000 0.00000 -0.00025 0.00000 103 3PY 0.00056 -0.00088 -0.00009 0.00000 -0.00006 104 3PZ -0.00007 -0.00052 0.00028 0.00000 0.00008 41 42 43 44 45 41 6D+2 0.00092 42 6D-2 0.00000 0.00096 43 4 C 1S 0.00051 0.00000 1.03084 44 2S -0.00161 0.00000 -0.05629 0.15265 45 3S 0.00071 0.00000 -0.05578 0.10394 0.08249 46 4PX 0.00000 -0.00658 0.00000 0.00000 0.00000 47 4PY -0.00569 0.00000 0.00200 0.00093 -0.01718 48 4PZ 0.00106 0.00000 -0.00267 0.00571 0.01208 49 5PX 0.00000 -0.00442 0.00000 0.00000 0.00000 50 5PY 0.00006 0.00000 0.00396 -0.00421 -0.00627 51 5PZ -0.00008 0.00000 -0.01082 0.01905 0.01796 52 6D 0 0.00077 0.00000 -0.00109 0.00284 0.00282 53 6D+1 0.00000 0.00043 0.00000 0.00000 0.00000 54 6D-1 0.00003 0.00000 0.00088 -0.00191 0.00009 55 6D+2 0.00066 0.00000 0.00136 -0.00433 -0.00146 56 6D-2 0.00000 -0.00093 0.00000 0.00000 0.00000 57 5 N 1S -0.00051 0.00000 -0.00061 0.00052 -0.00484 58 2S 0.00072 0.00000 0.00076 -0.00066 0.00792 59 3S 0.00179 0.00000 0.00253 -0.00201 0.01233 60 4PX 0.00000 0.00358 0.00000 0.00000 0.00000 61 4PY 0.00004 0.00000 -0.00337 0.00799 0.01857 62 4PZ 0.00029 0.00000 -0.00909 0.01823 0.04273 63 5PX 0.00000 0.00312 0.00000 0.00000 0.00000 64 5PY -0.00011 0.00000 -0.00196 0.00372 0.00844 65 5PZ 0.00074 0.00000 -0.00898 0.01767 0.03606 66 6D 0 0.00007 0.00000 -0.00034 0.00082 -0.00034 67 6D+1 0.00000 -0.00015 0.00000 0.00000 0.00000 68 6D-1 -0.00008 0.00000 -0.00056 0.00124 -0.00020 69 6D+2 0.00006 0.00000 -0.00073 0.00141 0.00190 70 6D-2 0.00000 -0.00009 0.00000 0.00000 0.00000 71 6 N 1S 0.00216 0.00000 0.00633 -0.01061 0.00545 72 2S -0.00354 0.00000 -0.01051 0.01723 -0.00653 73 3S -0.00196 0.00000 -0.01059 0.00937 -0.00705 74 4PX 0.00000 -0.01271 0.00000 0.00000 0.00000 75 4PY -0.00306 0.00000 0.03136 -0.06741 -0.04653 76 4PZ -0.01354 0.00000 -0.02213 0.05133 0.01394 77 5PX 0.00000 -0.00907 0.00000 0.00000 0.00000 78 5PY -0.00144 0.00000 0.01501 -0.02887 -0.01951 79 5PZ -0.00993 0.00000 -0.01592 0.03471 0.00935 80 6D 0 -0.00046 0.00000 -0.00069 0.00145 0.00012 81 6D+1 0.00000 -0.00094 0.00000 0.00000 0.00000 82 6D-1 -0.00018 0.00000 0.00373 -0.00768 -0.00539 83 6D+2 0.00047 0.00000 0.00205 -0.00345 -0.00143 84 6D-2 0.00000 -0.00009 0.00000 0.00000 0.00000 85 7 H 1S -0.00115 0.00000 -0.00061 0.00113 0.00669 86 2S -0.00113 0.00000 -0.00097 0.00161 0.00199 87 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 88 3PY -0.00002 0.00000 0.00005 -0.00012 -0.00079 89 3PZ -0.00007 0.00000 -0.00001 -0.00002 -0.00073 90 8 H 1S -0.00078 0.00000 0.00870 -0.02041 -0.03700 91 2S -0.00092 0.00000 0.00449 -0.00928 -0.01426 92 3PX 0.00000 0.00003 0.00000 0.00000 0.00000 93 3PY 0.00001 0.00000 0.00050 -0.00093 -0.00234 94 3PZ -0.00001 0.00000 0.00056 -0.00120 -0.00030 95 9 H 1S -0.00307 0.00000 -0.00380 0.01274 0.00558 96 2S -0.00102 0.00000 0.00131 0.00063 -0.00214 97 3PX 0.00000 -0.00029 0.00000 0.00000 0.00000 98 3PY 0.00034 0.00000 0.00017 -0.00052 0.00012 99 3PZ 0.00016 0.00000 0.00004 -0.00011 0.00028 100 10 H 1S 0.00159 0.00000 -0.04127 0.08094 0.06252 101 2S 0.00039 0.00000 -0.00595 0.01381 0.01062 102 3PX 0.00000 -0.00022 0.00000 0.00000 0.00000 103 3PY 0.00006 0.00000 -0.00480 0.00858 0.00614 104 3PZ 0.00029 0.00000 -0.00270 0.00512 0.00439 46 47 48 49 50 46 4PX 0.14945 47 4PY 0.00000 0.19611 48 4PZ 0.00000 0.00262 0.20668 49 5PX 0.10849 0.00000 0.00000 0.08032 50 5PY 0.00000 0.06305 0.01540 0.00000 0.02792 51 5PZ 0.00000 0.00972 0.05353 0.00000 0.00529 52 6D 0 0.00000 -0.00141 0.01335 0.00000 0.00263 53 6D+1 0.00366 0.00000 0.00000 0.00251 0.00000 54 6D-1 0.00000 -0.01515 0.00289 0.00000 -0.00613 55 6D+2 0.00000 -0.00502 0.00765 0.00000 0.00036 56 6D-2 0.00872 0.00000 0.00000 0.00610 0.00000 57 5 N 1S 0.00000 0.00182 0.00243 0.00000 0.00125 58 2S 0.00000 -0.00298 -0.00672 0.00000 -0.00634 59 3S 0.00000 -0.01248 -0.00259 0.00000 -0.00813 60 4PX -0.00154 0.00000 0.00000 -0.01371 0.00000 61 4PY 0.00000 0.00480 0.01611 0.00000 0.00766 62 4PZ 0.00000 0.00321 0.03697 0.00000 -0.01390 63 5PX -0.00603 0.00000 0.00000 -0.01302 0.00000 64 5PY 0.00000 0.00497 0.01076 0.00000 0.00469 65 5PZ 0.00000 0.00305 0.04068 0.00000 -0.00930 66 6D 0 0.00000 -0.00034 0.00145 0.00000 0.00061 67 6D+1 -0.00092 0.00000 0.00000 0.00034 0.00000 68 6D-1 0.00000 0.00069 0.00203 0.00000 0.00004 69 6D+2 0.00000 -0.00062 0.00227 0.00000 -0.00036 70 6D-2 -0.00664 0.00000 0.00000 -0.00520 0.00000 71 6 N 1S 0.00000 -0.02507 0.01489 0.00000 -0.00448 72 2S 0.00000 0.05063 -0.03045 0.00000 0.01585 73 3S 0.00000 0.04154 -0.02308 0.00000 0.01612 74 4PX 0.10199 0.00000 0.00000 0.07061 0.00000 75 4PY 0.00000 -0.11597 0.07533 0.00000 -0.04795 76 4PZ 0.00000 0.08619 -0.04759 0.00000 -0.01102 77 5PX 0.07144 0.00000 0.00000 0.05007 0.00000 78 5PY 0.00000 -0.05056 0.03658 0.00000 -0.02071 79 5PZ 0.00000 0.05239 -0.04865 0.00000 -0.01250 80 6D 0 0.00000 0.00565 0.00241 0.00000 0.00062 81 6D+1 0.00781 0.00000 0.00000 0.00528 0.00000 82 6D-1 0.00000 -0.01068 0.00302 0.00000 -0.00466 83 6D+2 0.00000 -0.00086 0.00490 0.00000 0.00099 84 6D-2 -0.00664 0.00000 0.00000 -0.00520 0.00000 85 7 H 1S 0.00000 0.00289 -0.00273 0.00000 0.00247 86 2S 0.00000 0.00013 -0.00478 0.00000 -0.00167 87 3PX -0.00229 0.00000 0.00000 -0.00213 0.00000 88 3PY 0.00000 -0.00045 0.00039 0.00000 -0.00051 89 3PZ 0.00000 0.00020 -0.00065 0.00000 0.00013 90 8 H 1S 0.00000 0.00846 -0.03076 0.00000 0.00084 91 2S 0.00000 0.01223 -0.01967 0.00000 0.00173 92 3PX 0.00353 0.00000 0.00000 0.00244 0.00000 93 3PY 0.00000 -0.00123 -0.00086 0.00000 -0.00049 94 3PZ 0.00000 -0.00051 -0.00307 0.00000 -0.00026 95 9 H 1S 0.00000 0.02051 -0.01221 0.00000 0.00511 96 2S 0.00000 0.01460 -0.00675 0.00000 0.00569 97 3PX -0.00071 0.00000 0.00000 -0.00084 0.00000 98 3PY 0.00000 -0.00006 0.00049 0.00000 0.00056 99 3PZ 0.00000 -0.00091 0.00030 0.00000 0.00007 100 10 H 1S 0.00000 -0.14291 -0.09212 0.00000 -0.05816 101 2S 0.00000 -0.04612 -0.03391 0.00000 -0.01868 102 3PX 0.00512 0.00000 0.00000 0.00373 0.00000 103 3PY 0.00000 -0.00746 -0.00691 0.00000 -0.00319 104 3PZ 0.00000 -0.00779 0.00038 0.00000 -0.00230 51 52 53 54 55 51 5PZ 0.01892 52 6D 0 0.00303 0.00186 53 6D+1 0.00000 0.00000 0.00077 54 6D-1 0.00004 -0.00044 0.00000 0.00263 55 6D+2 0.00097 0.00099 0.00000 0.00025 0.00092 56 6D-2 0.00000 0.00000 -0.00029 0.00000 0.00000 57 5 N 1S -0.00145 -0.00022 0.00000 -0.00154 -0.00051 58 2S 0.00228 -0.00009 0.00000 0.00279 0.00072 59 3S 0.00425 0.00086 0.00000 0.00227 0.00179 60 4PX 0.00000 0.00000 0.00792 0.00000 0.00000 61 4PY 0.01093 0.00045 0.00000 -0.00712 -0.00004 62 4PZ 0.03060 -0.00122 0.00000 -0.00348 0.00029 63 5PX 0.00000 0.00000 0.00579 0.00000 0.00000 64 5PY 0.00581 0.00043 0.00000 -0.00329 0.00011 65 5PZ 0.02686 0.00025 0.00000 -0.00219 0.00074 66 6D 0 -0.00031 0.00024 0.00000 0.00029 0.00007 67 6D+1 0.00000 0.00000 -0.00056 0.00000 0.00000 68 6D-1 0.00017 0.00022 0.00000 0.00058 0.00008 69 6D+2 0.00107 0.00005 0.00000 0.00003 0.00006 70 6D-2 0.00000 0.00000 -0.00044 0.00000 0.00000 71 6 N 1S 0.00359 0.00029 0.00000 0.00657 0.00216 72 2S -0.00722 0.00014 0.00000 -0.01277 -0.00354 73 3S -0.00552 0.00177 0.00000 -0.01356 -0.00196 74 4PX 0.00000 0.00000 -0.00510 0.00000 0.00000 75 4PY 0.00588 -0.00231 0.00000 0.01491 0.00306 76 4PZ 0.00303 -0.01677 0.00000 0.00480 -0.01354 77 5PX 0.00000 0.00000 -0.00395 0.00000 0.00000 78 5PY 0.00368 -0.00087 0.00000 0.00675 0.00144 79 5PZ -0.00240 -0.01337 0.00000 0.00503 -0.00993 80 6D 0 0.00142 -0.00041 0.00000 0.00007 -0.00046 81 6D+1 0.00000 0.00000 -0.00031 0.00000 0.00000 82 6D-1 -0.00061 -0.00045 0.00000 0.00125 0.00018 83 6D+2 0.00102 0.00055 0.00000 0.00002 0.00047 84 6D-2 0.00000 0.00000 -0.00044 0.00000 0.00000 85 7 H 1S 0.00361 -0.00106 0.00000 0.00162 -0.00078 86 2S 0.00065 -0.00149 0.00000 0.00165 -0.00092 87 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 88 3PY -0.00022 -0.00002 0.00000 0.00005 -0.00001 89 3PZ -0.00056 -0.00002 0.00000 0.00004 -0.00001 90 8 H 1S -0.01721 0.00017 0.00000 -0.00865 -0.00115 91 2S -0.00748 -0.00132 0.00000 -0.00313 -0.00113 92 3PX 0.00000 0.00000 0.00033 0.00000 0.00000 93 3PY -0.00105 0.00017 0.00000 -0.00031 0.00002 94 3PZ -0.00081 -0.00034 0.00000 0.00048 -0.00007 95 9 H 1S -0.01189 0.00043 0.00000 -0.00110 0.00159 96 2S -0.00491 0.00015 0.00000 -0.00106 0.00039 97 3PX 0.00000 0.00000 -0.00025 0.00000 0.00000 98 3PY 0.00088 0.00009 0.00000 -0.00006 -0.00006 99 3PZ -0.00052 0.00028 0.00000 -0.00008 0.00029 100 10 H 1S -0.02058 -0.00490 0.00000 0.01060 -0.00307 101 2S -0.00925 -0.00231 0.00000 0.00429 -0.00102 102 3PX 0.00000 0.00000 0.00013 0.00000 0.00000 103 3PY -0.00114 -0.00025 0.00000 0.00028 -0.00034 104 3PZ 0.00028 0.00031 0.00000 0.00046 0.00016 56 57 58 59 60 56 6D-2 0.00096 57 5 N 1S 0.00000 1.03874 58 2S 0.00000 -0.07582 0.19740 59 3S 0.00000 -0.10330 0.19923 0.20761 60 4PX -0.00358 0.00000 0.00000 0.00000 0.17143 61 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 4PZ 0.00000 -0.02291 0.05587 0.08857 0.00000 63 5PX -0.00312 0.00000 0.00000 0.00000 0.12259 64 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 5PZ 0.00000 -0.02089 0.05956 0.08420 0.00000 66 6D 0 0.00000 0.00104 -0.00255 -0.00375 0.00000 67 6D+1 0.00015 0.00000 0.00000 0.00000 -0.01261 68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 69 6D+2 0.00000 0.00147 -0.00351 -0.00256 0.00000 70 6D-2 -0.00009 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 -0.00050 -0.00008 0.00093 0.00000 72 2S 0.00000 -0.00008 0.00031 0.00367 0.00000 73 3S 0.00000 0.00093 0.00367 0.01197 0.00000 74 4PX 0.01271 0.00000 0.00000 0.00000 -0.05432 75 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4PZ 0.00000 0.00257 -0.00222 -0.02613 0.00000 77 5PX 0.00907 0.00000 0.00000 0.00000 -0.04633 78 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 5PZ 0.00000 0.00267 -0.00204 -0.02020 0.00000 80 6D 0 0.00000 0.00047 -0.00093 -0.00199 0.00000 81 6D+1 0.00094 0.00000 0.00000 0.00000 -0.00243 82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 83 6D+2 0.00000 0.00026 -0.00062 -0.00018 0.00000 84 6D-2 -0.00009 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 0.00868 -0.02112 -0.02568 0.00000 86 2S 0.00000 0.00438 -0.00841 -0.01085 0.00000 87 3PX -0.00003 0.00000 0.00000 0.00000 0.00338 88 3PY 0.00000 0.00072 -0.00081 -0.00046 0.00000 89 3PZ 0.00000 -0.00054 0.00095 0.00061 0.00000 90 8 H 1S 0.00000 0.00868 -0.02112 -0.02568 0.00000 91 2S 0.00000 0.00438 -0.00841 -0.01085 0.00000 92 3PX 0.00004 0.00000 0.00000 0.00000 0.00338 93 3PY 0.00000 -0.00072 0.00081 0.00046 0.00000 94 3PZ 0.00000 -0.00054 0.00095 0.00061 0.00000 95 9 H 1S 0.00000 -0.00208 0.00434 0.00549 0.00000 96 2S 0.00000 -0.00034 -0.00043 -0.00178 0.00000 97 3PX 0.00022 0.00000 0.00000 0.00000 -0.00008 98 3PY 0.00000 -0.00020 0.00023 0.00008 0.00000 99 3PZ 0.00000 -0.00023 0.00042 0.00094 0.00000 100 10 H 1S 0.00000 -0.00208 0.00434 0.00549 0.00000 101 2S 0.00000 -0.00034 -0.00043 -0.00178 0.00000 102 3PX 0.00029 0.00000 0.00000 0.00000 -0.00008 103 3PY 0.00000 0.00020 -0.00023 -0.00008 0.00000 104 3PZ 0.00000 -0.00023 0.00042 0.00094 0.00000 61 62 63 64 65 61 4PY 0.21662 62 4PZ 0.00000 0.31431 63 5PX 0.00000 0.00000 0.08803 64 5PY 0.09702 0.00000 0.00000 0.04367 65 5PZ 0.00000 0.23849 0.00000 0.00000 0.18564 66 6D 0 0.00000 -0.01223 0.00000 0.00000 -0.00852 67 6D+1 0.00000 0.00000 -0.00894 0.00000 0.00000 68 6D-1 -0.01820 0.00000 0.00000 -0.00801 0.00000 69 6D+2 0.00000 0.00651 0.00000 0.00000 0.00509 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 -0.00257 0.00000 0.00000 -0.00267 72 2S 0.00000 0.00222 0.00000 0.00000 0.00204 73 3S 0.00000 0.02613 0.00000 0.00000 0.02020 74 4PX 0.00000 0.00000 -0.04633 0.00000 0.00000 75 4PY -0.00766 0.00000 0.00000 -0.00362 0.00000 76 4PZ 0.00000 0.00954 0.00000 0.00000 -0.00055 77 5PX 0.00000 0.00000 -0.03837 0.00000 0.00000 78 5PY -0.00362 0.00000 0.00000 -0.00154 0.00000 79 5PZ 0.00000 -0.00055 0.00000 0.00000 -0.00865 80 6D 0 0.00000 0.00115 0.00000 0.00000 0.00102 81 6D+1 0.00000 0.00000 -0.00231 0.00000 0.00000 82 6D-1 -0.00061 0.00000 0.00000 -0.00043 0.00000 83 6D+2 0.00000 0.00082 0.00000 0.00000 0.00098 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S -0.02475 -0.01288 0.00000 -0.00967 -0.02292 86 2S -0.01519 -0.00585 0.00000 -0.00637 -0.00923 87 3PX 0.00000 0.00000 0.00237 0.00000 0.00000 88 3PY -0.00179 0.00135 0.00000 -0.00089 0.00168 89 3PZ 0.00138 -0.00421 0.00000 0.00062 -0.00283 90 8 H 1S 0.02475 -0.01288 0.00000 0.00967 -0.02292 91 2S 0.01519 -0.00585 0.00000 0.00637 -0.00923 92 3PX 0.00000 0.00000 0.00237 0.00000 0.00000 93 3PY -0.00179 -0.00135 0.00000 -0.00089 -0.00168 94 3PZ -0.00138 -0.00421 0.00000 -0.00062 -0.00283 95 9 H 1S 0.01318 -0.01925 0.00000 0.00943 -0.01888 96 2S 0.01005 -0.02041 0.00000 0.00570 -0.01736 97 3PX 0.00000 0.00000 -0.00022 0.00000 0.00000 98 3PY 0.00057 0.00025 0.00000 0.00003 0.00053 99 3PZ 0.00031 0.00039 0.00000 0.00023 0.00052 100 10 H 1S -0.01318 -0.01925 0.00000 -0.00943 -0.01888 101 2S -0.01005 -0.02041 0.00000 -0.00570 -0.01736 102 3PX 0.00000 0.00000 -0.00022 0.00000 0.00000 103 3PY 0.00057 -0.00025 0.00000 0.00003 -0.00053 104 3PZ -0.00031 0.00039 0.00000 -0.00023 0.00052 66 67 68 69 70 66 6D 0 0.00071 67 6D+1 0.00000 0.00094 68 6D-1 0.00000 0.00000 0.00170 69 6D+2 -0.00005 0.00000 0.00000 0.00045 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00053 71 6 N 1S 0.00047 0.00000 0.00000 0.00026 0.00000 72 2S -0.00093 0.00000 0.00000 -0.00062 0.00000 73 3S -0.00199 0.00000 0.00000 -0.00018 0.00000 74 4PX 0.00000 0.00243 0.00000 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00061 0.00000 0.00000 76 4PZ -0.00115 0.00000 0.00000 -0.00082 0.00000 77 5PX 0.00000 0.00231 0.00000 0.00000 0.00000 78 5PY 0.00000 0.00000 0.00043 0.00000 0.00000 79 5PZ -0.00102 0.00000 0.00000 -0.00098 0.00000 80 6D 0 0.00002 0.00000 0.00000 0.00003 0.00000 81 6D+1 0.00000 0.00006 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.00000 -0.00012 0.00000 0.00000 83 6D+2 0.00003 0.00000 0.00000 0.00004 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00053 85 7 H 1S -0.00338 0.00000 0.00306 -0.00395 0.00000 86 2S -0.00099 0.00000 0.00171 -0.00111 0.00000 87 3PX 0.00000 -0.00026 0.00000 0.00000 0.00023 88 3PY 0.00022 0.00000 0.00011 0.00035 0.00000 89 3PZ 0.00028 0.00000 -0.00007 0.00004 0.00000 90 8 H 1S -0.00338 0.00000 -0.00306 -0.00395 0.00000 91 2S -0.00099 0.00000 -0.00171 -0.00111 0.00000 92 3PX 0.00000 -0.00026 0.00000 0.00000 -0.00023 93 3PY -0.00022 0.00000 0.00011 -0.00035 0.00000 94 3PZ 0.00028 0.00000 0.00007 0.00004 0.00000 95 9 H 1S 0.00047 0.00000 0.00009 -0.00003 0.00000 96 2S 0.00054 0.00000 -0.00033 -0.00042 0.00000 97 3PX 0.00000 -0.00003 0.00000 0.00000 0.00023 98 3PY 0.00001 0.00000 -0.00010 -0.00002 0.00000 99 3PZ 0.00006 0.00000 -0.00006 0.00008 0.00000 100 10 H 1S 0.00047 0.00000 -0.00009 -0.00003 0.00000 101 2S 0.00054 0.00000 0.00033 -0.00042 0.00000 102 3PX 0.00000 -0.00003 0.00000 0.00000 -0.00023 103 3PY -0.00001 0.00000 -0.00010 0.00002 0.00000 104 3PZ 0.00006 0.00000 0.00006 0.00008 0.00000 71 72 73 74 75 71 6 N 1S 1.03874 72 2S -0.07582 0.19740 73 3S -0.10330 0.19923 0.20761 74 4PX 0.00000 0.00000 0.00000 0.17143 75 4PY 0.00000 0.00000 0.00000 0.00000 0.21662 76 4PZ 0.02291 -0.05587 -0.08857 0.00000 0.00000 77 5PX 0.00000 0.00000 0.00000 0.12259 0.00000 78 5PY 0.00000 0.00000 0.00000 0.00000 0.09702 79 5PZ 0.02089 -0.05956 -0.08420 0.00000 0.00000 80 6D 0 0.00104 -0.00255 -0.00375 0.00000 0.00000 81 6D+1 0.00000 0.00000 0.00000 0.01261 0.00000 82 6D-1 0.00000 0.00000 0.00000 0.00000 0.01820 83 6D+2 0.00147 -0.00351 -0.00256 0.00000 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S -0.00208 0.00434 0.00549 0.00000 0.01318 86 2S -0.00034 -0.00043 -0.00178 0.00000 0.01005 87 3PX 0.00000 0.00000 0.00000 -0.00008 0.00000 88 3PY -0.00020 0.00023 0.00008 0.00000 0.00057 89 3PZ 0.00023 -0.00042 -0.00094 0.00000 -0.00031 90 8 H 1S -0.00208 0.00434 0.00549 0.00000 -0.01318 91 2S -0.00034 -0.00043 -0.00178 0.00000 -0.01005 92 3PX 0.00000 0.00000 0.00000 -0.00008 0.00000 93 3PY 0.00020 -0.00023 -0.00008 0.00000 0.00057 94 3PZ 0.00023 -0.00042 -0.00094 0.00000 0.00031 95 9 H 1S 0.00868 -0.02112 -0.02568 0.00000 -0.02475 96 2S 0.00438 -0.00841 -0.01085 0.00000 -0.01519 97 3PX 0.00000 0.00000 0.00000 0.00338 0.00000 98 3PY 0.00072 -0.00081 -0.00046 0.00000 -0.00179 99 3PZ 0.00054 -0.00095 -0.00061 0.00000 -0.00138 100 10 H 1S 0.00868 -0.02112 -0.02568 0.00000 0.02475 101 2S 0.00438 -0.00841 -0.01085 0.00000 0.01519 102 3PX 0.00000 0.00000 0.00000 0.00338 0.00000 103 3PY -0.00072 0.00081 0.00046 0.00000 -0.00179 104 3PZ 0.00054 -0.00095 -0.00061 0.00000 0.00138 76 77 78 79 80 76 4PZ 0.31431 77 5PX 0.00000 0.08803 78 5PY 0.00000 0.00000 0.04367 79 5PZ 0.23849 0.00000 0.00000 0.18564 80 6D 0 0.01223 0.00000 0.00000 0.00852 0.00071 81 6D+1 0.00000 0.00894 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.00000 0.00801 0.00000 0.00000 83 6D+2 -0.00651 0.00000 0.00000 -0.00509 -0.00005 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.01925 0.00000 0.00943 0.01888 0.00047 86 2S 0.02041 0.00000 0.00570 0.01736 0.00054 87 3PX 0.00000 -0.00022 0.00000 0.00000 0.00000 88 3PY -0.00025 0.00000 0.00003 -0.00053 0.00001 89 3PZ 0.00039 0.00000 -0.00023 0.00052 -0.00006 90 8 H 1S 0.01925 0.00000 -0.00943 0.01888 0.00047 91 2S 0.02041 0.00000 -0.00570 0.01736 0.00054 92 3PX 0.00000 -0.00022 0.00000 0.00000 0.00000 93 3PY 0.00025 0.00000 0.00003 0.00053 -0.00001 94 3PZ 0.00039 0.00000 0.00023 0.00052 -0.00006 95 9 H 1S 0.01288 0.00000 -0.00967 0.02292 -0.00338 96 2S 0.00585 0.00000 -0.00637 0.00923 -0.00099 97 3PX 0.00000 0.00237 0.00000 0.00000 0.00000 98 3PY -0.00135 0.00000 -0.00089 -0.00168 0.00022 99 3PZ -0.00421 0.00000 -0.00062 -0.00283 -0.00028 100 10 H 1S 0.01288 0.00000 0.00967 0.02292 -0.00338 101 2S 0.00585 0.00000 0.00637 0.00923 -0.00099 102 3PX 0.00000 0.00237 0.00000 0.00000 0.00000 103 3PY 0.00135 0.00000 -0.00089 0.00168 -0.00022 104 3PZ -0.00421 0.00000 0.00062 -0.00283 -0.00028 81 82 83 84 85 81 6D+1 0.00094 82 6D-1 0.00000 0.00170 83 6D+2 0.00000 0.00000 0.00045 84 6D-2 0.00000 0.00000 0.00000 0.00053 85 7 H 1S 0.00000 -0.00009 -0.00003 0.00000 0.19368 86 2S 0.00000 0.00033 -0.00042 0.00000 0.05904 87 3PX 0.00003 0.00000 0.00000 0.00023 0.00000 88 3PY 0.00000 0.00010 -0.00002 0.00000 -0.01322 89 3PZ 0.00000 -0.00006 -0.00008 0.00000 -0.00808 90 8 H 1S 0.00000 0.00009 -0.00003 0.00000 -0.00444 91 2S 0.00000 -0.00033 -0.00042 0.00000 -0.00772 92 3PX 0.00003 0.00000 0.00000 -0.00023 0.00000 93 3PY 0.00000 0.00010 0.00002 0.00000 0.00049 94 3PZ 0.00000 0.00006 -0.00008 0.00000 0.00010 95 9 H 1S 0.00000 -0.00306 -0.00395 0.00000 -0.00955 96 2S 0.00000 -0.00171 -0.00111 0.00000 -0.00626 97 3PX 0.00026 0.00000 0.00000 0.00023 0.00000 98 3PY 0.00000 -0.00011 0.00035 0.00000 -0.00048 99 3PZ 0.00000 -0.00007 -0.00004 0.00000 -0.00161 100 10 H 1S 0.00000 0.00306 -0.00395 0.00000 0.00496 101 2S 0.00000 0.00171 -0.00111 0.00000 0.00666 102 3PX 0.00026 0.00000 0.00000 -0.00023 0.00000 103 3PY 0.00000 -0.00011 -0.00035 0.00000 0.00001 104 3PZ 0.00000 0.00007 -0.00004 0.00000 -0.00023 86 87 88 89 90 86 2S 0.02015 87 3PX 0.00000 0.00018 88 3PY -0.00365 0.00000 0.00103 89 3PZ -0.00215 0.00000 0.00057 0.00051 90 8 H 1S -0.00772 0.00000 -0.00049 0.00010 0.19368 91 2S -0.00362 0.00000 0.00024 0.00047 0.05904 92 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 93 3PY -0.00024 0.00000 -0.00006 -0.00002 0.01322 94 3PZ 0.00047 0.00000 0.00002 0.00008 -0.00808 95 9 H 1S -0.00626 0.00000 -0.00048 0.00161 0.00496 96 2S -0.00263 0.00000 0.00002 0.00109 0.00666 97 3PX 0.00000 0.00012 0.00000 0.00000 0.00000 98 3PY 0.00002 0.00000 0.00007 -0.00001 -0.00001 99 3PZ -0.00109 0.00000 0.00001 -0.00001 -0.00023 100 10 H 1S 0.00666 0.00000 -0.00001 0.00023 -0.00955 101 2S 0.00461 0.00000 -0.00020 0.00012 -0.00626 102 3PX 0.00000 -0.00008 0.00000 0.00000 0.00000 103 3PY 0.00020 0.00000 -0.00001 0.00001 0.00048 104 3PZ -0.00012 0.00000 0.00001 -0.00001 -0.00161 91 92 93 94 95 91 2S 0.02015 92 3PX 0.00000 0.00018 93 3PY 0.00365 0.00000 0.00103 94 3PZ -0.00215 0.00000 -0.00057 0.00051 95 9 H 1S 0.00666 0.00000 0.00001 0.00023 0.19368 96 2S 0.00461 0.00000 0.00020 0.00012 0.05904 97 3PX 0.00000 -0.00008 0.00000 0.00000 0.00000 98 3PY -0.00020 0.00000 -0.00001 -0.00001 -0.01322 99 3PZ -0.00012 0.00000 -0.00001 -0.00001 0.00808 100 10 H 1S -0.00626 0.00000 0.00048 0.00161 -0.00444 101 2S -0.00263 0.00000 -0.00002 0.00109 -0.00772 102 3PX 0.00000 0.00012 0.00000 0.00000 0.00000 103 3PY -0.00002 0.00000 0.00007 0.00001 0.00049 104 3PZ -0.00109 0.00000 -0.00001 -0.00001 -0.00010 96 97 98 99 100 96 2S 0.02015 97 3PX 0.00000 0.00018 98 3PY -0.00365 0.00000 0.00103 99 3PZ 0.00215 0.00000 -0.00057 0.00051 100 10 H 1S -0.00772 0.00000 -0.00049 -0.00010 0.19368 101 2S -0.00362 0.00000 0.00024 -0.00047 0.05904 102 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 103 3PY -0.00024 0.00000 -0.00006 0.00002 0.01322 104 3PZ -0.00047 0.00000 -0.00002 0.00008 0.00808 101 102 103 104 101 2S 0.02015 102 3PX 0.00000 0.00018 103 3PY 0.00365 0.00000 0.00103 104 3PZ 0.00215 0.00000 0.00057 0.00051 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.06168 2 2S -0.02321 0.30530 3 3S -0.02004 0.16640 0.16497 4 4PX 0.00000 0.00000 0.00000 0.29889 5 4PY 0.00000 0.00000 0.00000 0.00000 0.39222 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.11516 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.06693 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 0.00019 0.00000 0.00000 16 2S 0.00000 -0.00011 -0.00232 0.00000 -0.00072 17 3S 0.00019 -0.00232 -0.00537 0.00000 -0.00462 18 4PX 0.00000 0.00000 0.00000 -0.00013 0.00000 19 4PY 0.00000 -0.00072 -0.00462 0.00000 -0.00209 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 -0.00248 0.00000 22 5PY 0.00089 -0.01106 -0.01517 0.00000 -0.01067 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 6D 0 0.00000 0.00019 0.00013 0.00000 0.00061 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 0.00013 -0.00012 0.00000 0.00078 28 6D-2 0.00000 0.00000 0.00000 0.00022 0.00000 29 3 C 1S 0.00000 -0.00058 -0.00005 0.00000 0.00000 30 2S -0.00058 0.01233 0.00168 0.00000 0.00000 31 3S -0.00005 0.00168 -0.01224 0.00000 0.00000 32 4PX 0.00000 0.00000 0.00000 0.02100 0.00000 33 4PY 0.00000 0.00000 0.00000 0.00000 0.00151 34 4PZ -0.00278 0.04118 0.03552 0.00000 0.00000 35 5PX 0.00000 0.00000 0.00000 0.03207 0.00000 36 5PY 0.00000 0.00000 0.00000 0.00000 0.00190 37 5PZ -0.00128 0.01438 0.01372 0.00000 0.00000 38 6D 0 -0.00093 0.00626 0.00236 0.00000 0.00000 39 6D+1 0.00000 0.00000 0.00000 0.00486 0.00000 40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00518 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 0.00000 0.00000 -0.00002 0.00000 0.00000 44 2S 0.00000 -0.00003 -0.00002 0.00000 -0.00004 45 3S -0.00002 -0.00002 0.00233 0.00000 -0.00102 46 4PX 0.00000 0.00000 0.00000 -0.00008 0.00000 47 4PY 0.00000 -0.00004 -0.00102 0.00000 -0.00005 48 4PZ 0.00000 -0.00002 -0.00029 0.00000 -0.00009 49 5PX 0.00000 0.00000 0.00000 -0.00306 0.00000 50 5PY -0.00005 0.00075 0.00166 0.00000 0.00029 51 5PZ -0.00001 -0.00023 0.00025 0.00000 -0.00125 52 6D 0 0.00000 0.00000 -0.00002 0.00000 0.00000 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.00000 -0.00003 -0.00024 0.00000 -0.00005 55 6D+2 0.00000 0.00000 -0.00006 0.00000 0.00000 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.00000 -0.00035 0.00058 0.00000 -0.00149 58 2S -0.00019 0.00545 -0.00391 0.00000 0.02086 59 3S -0.00123 0.00631 -0.00761 0.00000 0.02036 60 4PX 0.00000 0.00000 0.00000 0.01643 0.00000 61 4PY -0.00102 0.02300 0.01359 0.00000 0.04076 62 4PZ -0.00046 0.01110 0.00258 0.00000 0.02800 63 5PX 0.00000 0.00000 0.00000 0.03482 0.00000 64 5PY -0.00337 0.02708 0.01791 0.00000 0.01126 65 5PZ -0.00227 0.02063 0.00544 0.00000 0.02358 66 6D 0 0.00001 -0.00005 0.00000 0.00000 0.00069 67 6D+1 0.00000 0.00000 0.00000 0.00154 0.00000 68 6D-1 -0.00031 0.00285 0.00074 0.00000 0.00470 69 6D+2 -0.00013 0.00101 0.00015 0.00000 0.00017 70 6D-2 0.00000 0.00000 0.00000 0.00207 0.00000 71 6 N 1S 0.00000 0.00000 -0.00006 0.00000 0.00000 72 2S 0.00000 0.00000 0.00076 0.00000 -0.00001 73 3S 0.00001 -0.00015 0.00360 0.00000 -0.00062 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 -0.00003 -0.00082 0.00000 -0.00001 76 4PZ 0.00000 -0.00013 -0.00353 0.00000 -0.00003 77 5PX 0.00000 0.00000 0.00000 -0.00031 0.00000 78 5PY 0.00002 -0.00042 -0.00213 0.00000 -0.00011 79 5PZ 0.00020 -0.00371 -0.01695 0.00000 -0.00043 80 6D 0 0.00000 0.00001 -0.00002 0.00000 -0.00001 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.00002 -0.00001 0.00000 0.00001 83 6D+2 0.00000 -0.00001 -0.00003 0.00000 0.00000 84 6D-2 0.00000 0.00000 0.00000 0.00002 0.00000 85 7 H 1S -0.00448 0.05600 0.05800 0.00000 0.09840 86 2S -0.00108 0.01318 0.01572 0.00000 0.01659 87 3PX 0.00000 0.00000 0.00000 0.00234 0.00000 88 3PY -0.00086 0.00604 0.00259 0.00000 0.00367 89 3PZ -0.00029 0.00213 0.00109 0.00000 0.00437 90 8 H 1S 0.00000 0.00000 0.00010 0.00000 0.00001 91 2S 0.00000 0.00002 -0.00032 0.00000 0.00063 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 0.00001 -0.00069 -0.00775 0.00000 -0.00022 96 2S 0.00019 -0.00264 -0.00897 0.00000 -0.00126 97 3PX 0.00000 0.00000 0.00000 0.00003 0.00000 98 3PY 0.00000 -0.00002 -0.00020 0.00000 0.00001 99 3PZ 0.00000 0.00004 0.00005 0.00000 -0.00002 100 10 H 1S 0.00000 0.00000 0.00003 0.00000 0.00000 101 2S 0.00000 0.00002 0.00013 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 6 7 8 9 10 6 4PZ 0.41336 7 5PX 0.00000 0.16063 8 5PY 0.00000 0.00000 0.05584 9 5PZ 0.05682 0.00000 0.00000 0.03784 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00372 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 0.00089 0.00000 0.00000 16 2S 0.00000 0.00000 -0.01106 0.00000 0.00019 17 3S 0.00000 0.00000 -0.01517 0.00000 0.00013 18 4PX 0.00000 -0.00248 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 -0.01067 0.00000 0.00061 20 4PZ -0.00001 0.00000 0.00000 0.00062 0.00000 21 5PX 0.00000 -0.01067 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 -0.00839 0.00000 0.00008 23 5PZ 0.00062 0.00000 0.00000 0.00120 0.00000 24 6D 0 0.00000 0.00000 0.00008 0.00000 0.00007 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 -0.00012 0.00000 0.00000 -0.00010 0.00000 27 6D+2 0.00000 0.00000 -0.00001 0.00000 0.00009 28 6D-2 0.00000 0.00086 0.00000 0.00000 0.00000 29 3 C 1S -0.00278 0.00000 0.00000 -0.00128 -0.00093 30 2S 0.04118 0.00000 0.00000 0.01438 0.00626 31 3S 0.03552 0.00000 0.00000 0.01372 0.00236 32 4PX 0.00000 0.03207 0.00000 0.00000 0.00000 33 4PY 0.00000 0.00000 0.00190 0.00000 0.00000 34 4PZ 0.10100 0.00000 0.00000 0.01669 0.00662 35 5PX 0.00000 0.05778 0.00000 0.00000 0.00000 36 5PY 0.00000 0.00000 -0.00173 0.00000 0.00000 37 5PZ 0.01669 0.00000 0.00000 0.00081 -0.00044 38 6D 0 0.00662 0.00000 0.00000 -0.00044 0.00014 39 6D+1 0.00000 0.00336 0.00000 0.00000 0.00000 40 6D-1 0.00000 0.00000 0.00190 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 0.00000 0.00000 -0.00005 -0.00001 0.00000 44 2S -0.00002 0.00000 0.00075 -0.00023 0.00000 45 3S -0.00029 0.00000 0.00166 0.00025 -0.00002 46 4PX 0.00000 -0.00306 0.00000 0.00000 0.00000 47 4PY -0.00009 0.00000 0.00029 -0.00125 0.00000 48 4PZ 0.00003 0.00000 -0.00098 -0.00007 -0.00001 49 5PX 0.00000 -0.01570 0.00000 0.00000 0.00000 50 5PY -0.00098 0.00000 -0.00110 -0.00008 -0.00003 51 5PZ -0.00007 0.00000 -0.00008 -0.00002 -0.00010 52 6D 0 -0.00001 0.00000 -0.00003 -0.00010 0.00000 53 6D+1 0.00000 -0.00006 0.00000 0.00000 0.00000 54 6D-1 0.00000 0.00000 -0.00022 -0.00002 0.00001 55 6D+2 -0.00002 0.00000 0.00008 -0.00009 0.00000 56 6D-2 0.00000 -0.00014 0.00000 0.00000 0.00000 57 5 N 1S -0.00056 0.00000 -0.00078 -0.00039 0.00000 58 2S 0.00795 0.00000 0.01312 0.00379 -0.00001 59 3S 0.00717 0.00000 0.01744 0.00378 -0.00005 60 4PX 0.00000 0.02401 0.00000 0.00000 0.00000 61 4PY 0.02447 0.00000 0.00283 0.00149 0.00035 62 4PZ 0.00213 0.00000 -0.00279 0.00054 0.00540 63 5PX 0.00000 0.05432 0.00000 0.00000 0.00000 64 5PY 0.01646 0.00000 -0.00418 0.00206 0.00022 65 5PZ -0.00983 0.00000 -0.00699 -0.00176 0.00537 66 6D 0 0.00064 0.00000 0.00008 0.00026 0.00015 67 6D+1 0.00000 0.00081 0.00000 0.00000 0.00000 68 6D-1 0.00028 0.00000 0.00012 0.00008 -0.00015 69 6D+2 0.00156 0.00000 0.00010 0.00009 -0.00019 70 6D-2 0.00000 0.00125 0.00000 0.00000 0.00000 71 6 N 1S 0.00000 0.00000 0.00003 -0.00006 0.00000 72 2S -0.00006 0.00000 -0.00091 0.00061 0.00000 73 3S -0.00024 0.00000 -0.00247 0.00241 0.00008 74 4PX 0.00000 -0.00076 0.00000 0.00000 0.00000 75 4PY -0.00013 0.00000 -0.00007 -0.00133 -0.00001 76 4PZ -0.00052 0.00000 0.00169 -0.00526 0.00003 77 5PX 0.00000 -0.00402 0.00000 0.00000 0.00000 78 5PY -0.00151 0.00000 0.00027 -0.00273 -0.00007 79 5PZ -0.00854 0.00000 0.00437 -0.01526 -0.00003 80 6D 0 0.00003 0.00000 0.00006 -0.00002 0.00001 81 6D+1 0.00000 -0.00003 0.00000 0.00000 0.00000 82 6D-1 0.00005 0.00000 0.00000 0.00002 0.00001 83 6D+2 -0.00002 0.00000 -0.00001 -0.00005 0.00000 84 6D-2 0.00000 0.00021 0.00000 0.00000 0.00000 85 7 H 1S 0.03747 0.00000 0.05646 0.01180 0.00045 86 2S 0.00721 0.00000 0.01704 0.00499 0.00004 87 3PX 0.00000 0.00220 0.00000 0.00000 0.00000 88 3PY 0.00387 0.00000 -0.00043 0.00031 -0.00008 89 3PZ 0.00005 0.00000 0.00062 0.00012 -0.00019 90 8 H 1S 0.00000 0.00000 0.00037 0.00015 0.00000 91 2S 0.00005 0.00000 0.00189 0.00028 0.00000 92 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 -0.00004 0.00001 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S -0.00168 0.00000 -0.00019 -0.00828 0.00002 96 2S -0.00423 0.00000 -0.00068 -0.00617 -0.00017 97 3PX 0.00000 0.00030 0.00000 0.00000 0.00000 98 3PY -0.00003 0.00000 -0.00001 -0.00021 0.00001 99 3PZ 0.00020 0.00000 -0.00005 0.00024 0.00004 100 10 H 1S 0.00000 0.00000 0.00004 0.00004 0.00000 101 2S -0.00004 0.00000 -0.00024 0.00006 0.00000 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 11 12 13 14 15 11 6D+1 0.00153 12 6D-1 0.00000 0.00525 13 6D+2 0.00000 0.00000 0.00185 14 6D-2 0.00000 0.00000 0.00000 0.00192 15 2 C 1S 0.00000 0.00000 0.00000 0.00000 2.06168 16 2S 0.00000 0.00000 0.00013 0.00000 -0.02321 17 3S 0.00000 0.00000 -0.00012 0.00000 -0.02004 18 4PX 0.00000 0.00000 0.00000 0.00022 0.00000 19 4PY 0.00000 0.00000 0.00078 0.00000 0.00000 20 4PZ 0.00000 -0.00012 0.00000 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 0.00086 0.00000 22 5PY 0.00000 0.00000 -0.00001 0.00000 0.00000 23 5PZ 0.00000 -0.00010 0.00000 0.00000 0.00000 24 6D 0 0.00000 0.00000 0.00009 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 -0.00004 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00014 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00011 0.00000 29 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 2S 0.00000 0.00000 0.00000 0.00000 0.00000 31 3S 0.00000 0.00000 0.00000 0.00000 -0.00002 32 4PX 0.00486 0.00000 0.00000 0.00000 0.00000 33 4PY 0.00000 0.00518 0.00000 0.00000 0.00000 34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5PX 0.00336 0.00000 0.00000 0.00000 0.00000 36 5PY 0.00000 0.00190 0.00000 0.00000 -0.00005 37 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 38 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 39 6D+1 0.00001 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00000 -0.00145 0.00000 0.00000 0.00000 41 6D+2 0.00000 0.00000 0.00001 0.00000 0.00000 42 6D-2 0.00000 0.00000 0.00000 -0.00007 0.00000 43 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 2S 0.00000 -0.00003 0.00000 0.00000 -0.00058 45 3S 0.00000 -0.00024 -0.00006 0.00000 -0.00005 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY 0.00000 -0.00005 0.00000 0.00000 0.00000 48 4PZ 0.00000 0.00000 -0.00002 0.00000 -0.00278 49 5PX -0.00006 0.00000 0.00000 -0.00014 0.00000 50 5PY 0.00000 -0.00022 0.00008 0.00000 0.00000 51 5PZ 0.00000 -0.00002 -0.00009 0.00000 -0.00128 52 6D 0 0.00000 0.00001 0.00000 0.00000 -0.00093 53 6D+1 0.00000 0.00000 0.00000 0.00001 0.00000 54 6D-1 0.00000 0.00003 0.00001 0.00000 0.00000 55 6D+2 0.00000 0.00001 0.00000 0.00000 0.00000 56 6D-2 0.00001 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.00000 -0.00093 -0.00024 0.00000 0.00000 58 2S 0.00000 0.00715 0.00156 0.00000 -0.00019 59 3S 0.00000 0.00453 0.00052 0.00000 -0.00123 60 4PX 0.00123 0.00000 0.00000 0.00485 0.00000 61 4PY 0.00000 0.00756 0.00064 0.00000 -0.00102 62 4PZ 0.00000 -0.00045 0.00507 0.00000 -0.00046 63 5PX 0.00129 0.00000 0.00000 0.00465 0.00000 64 5PY 0.00000 0.00093 -0.00021 0.00000 -0.00337 65 5PZ 0.00000 0.00111 0.00230 0.00000 -0.00227 66 6D 0 0.00000 0.00002 0.00016 0.00000 0.00001 67 6D+1 0.00001 0.00000 0.00000 0.00041 0.00000 68 6D-1 0.00000 0.00011 0.00004 0.00000 -0.00031 69 6D+2 0.00000 0.00000 0.00003 0.00000 -0.00013 70 6D-2 -0.00019 0.00000 0.00000 0.00004 0.00000 71 6 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00006 0.00000 0.00000 0.00000 73 3S 0.00000 0.00024 -0.00005 0.00000 0.00001 74 4PX 0.00005 0.00000 0.00000 -0.00001 0.00000 75 4PY 0.00000 0.00009 0.00000 0.00000 0.00000 76 4PZ 0.00000 0.00012 0.00000 0.00000 0.00000 77 5PX 0.00062 0.00000 0.00000 -0.00018 0.00000 78 5PY 0.00000 0.00015 0.00000 0.00000 0.00002 79 5PZ 0.00000 0.00050 0.00006 0.00000 0.00020 80 6D 0 0.00000 0.00002 0.00000 0.00000 0.00000 81 6D+1 0.00001 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.00002 0.00000 0.00000 0.00000 83 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 84 6D-2 0.00001 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 0.00653 0.00160 0.00000 0.00000 86 2S 0.00000 0.00051 0.00010 0.00000 0.00000 87 3PX -0.00006 0.00000 0.00000 -0.00023 0.00000 88 3PY 0.00000 0.00012 -0.00001 0.00000 0.00000 89 3PZ 0.00000 -0.00012 -0.00007 0.00000 0.00000 90 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00448 91 2S 0.00000 0.00002 -0.00002 0.00000 -0.00108 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 -0.00086 94 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00029 95 9 H 1S 0.00000 0.00070 0.00002 0.00000 0.00000 96 2S 0.00000 0.00038 0.00003 0.00000 0.00000 97 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00006 0.00000 0.00000 0.00000 100 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 101 2S 0.00000 0.00003 0.00001 0.00000 0.00019 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 0.30530 17 3S 0.16640 0.16497 18 4PX 0.00000 0.00000 0.29889 19 4PY 0.00000 0.00000 0.00000 0.39222 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.41336 21 5PX 0.00000 0.00000 0.11516 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.06693 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.05682 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 0.00000 -0.00002 0.00000 0.00000 0.00000 30 2S -0.00003 -0.00002 0.00000 -0.00004 -0.00002 31 3S -0.00002 0.00233 0.00000 -0.00102 -0.00029 32 4PX 0.00000 0.00000 -0.00008 0.00000 0.00000 33 4PY -0.00004 -0.00102 0.00000 -0.00005 -0.00009 34 4PZ -0.00002 -0.00029 0.00000 -0.00009 0.00003 35 5PX 0.00000 0.00000 -0.00306 0.00000 0.00000 36 5PY 0.00075 0.00166 0.00000 0.00029 -0.00098 37 5PZ -0.00023 0.00025 0.00000 -0.00125 -0.00007 38 6D 0 0.00000 -0.00002 0.00000 0.00000 -0.00001 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 -0.00003 -0.00024 0.00000 -0.00005 0.00000 41 6D+2 0.00000 -0.00006 0.00000 0.00000 -0.00002 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S -0.00058 -0.00005 0.00000 0.00000 -0.00278 44 2S 0.01233 0.00168 0.00000 0.00000 0.04118 45 3S 0.00168 -0.01224 0.00000 0.00000 0.03552 46 4PX 0.00000 0.00000 0.02100 0.00000 0.00000 47 4PY 0.00000 0.00000 0.00000 0.00151 0.00000 48 4PZ 0.04118 0.03552 0.00000 0.00000 0.10100 49 5PX 0.00000 0.00000 0.03207 0.00000 0.00000 50 5PY 0.00000 0.00000 0.00000 0.00190 0.00000 51 5PZ 0.01438 0.01372 0.00000 0.00000 0.01669 52 6D 0 0.00626 0.00236 0.00000 0.00000 0.00662 53 6D+1 0.00000 0.00000 0.00486 0.00000 0.00000 54 6D-1 0.00000 0.00000 0.00000 0.00518 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 -0.00035 0.00058 0.00000 -0.00149 -0.00056 58 2S 0.00545 -0.00391 0.00000 0.02086 0.00795 59 3S 0.00631 -0.00761 0.00000 0.02036 0.00717 60 4PX 0.00000 0.00000 0.01643 0.00000 0.00000 61 4PY 0.02300 0.01359 0.00000 0.04076 0.02447 62 4PZ 0.01110 0.00258 0.00000 0.02800 0.00213 63 5PX 0.00000 0.00000 0.03482 0.00000 0.00000 64 5PY 0.02708 0.01791 0.00000 0.01126 0.01646 65 5PZ 0.02063 0.00544 0.00000 0.02358 -0.00983 66 6D 0 -0.00005 0.00000 0.00000 0.00069 0.00064 67 6D+1 0.00000 0.00000 0.00154 0.00000 0.00000 68 6D-1 0.00285 0.00074 0.00000 0.00470 0.00028 69 6D+2 0.00101 0.00015 0.00000 0.00017 0.00156 70 6D-2 0.00000 0.00000 0.00207 0.00000 0.00000 71 6 N 1S 0.00000 -0.00006 0.00000 0.00000 0.00000 72 2S 0.00000 0.00076 0.00000 -0.00001 -0.00006 73 3S -0.00015 0.00360 0.00000 -0.00062 -0.00024 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY -0.00003 -0.00082 0.00000 -0.00001 -0.00013 76 4PZ -0.00013 -0.00353 0.00000 -0.00003 -0.00052 77 5PX 0.00000 0.00000 -0.00031 0.00000 0.00000 78 5PY -0.00042 -0.00213 0.00000 -0.00011 -0.00151 79 5PZ -0.00371 -0.01695 0.00000 -0.00043 -0.00854 80 6D 0 0.00001 -0.00002 0.00000 -0.00001 0.00003 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00002 -0.00001 0.00000 0.00001 0.00005 83 6D+2 -0.00001 -0.00003 0.00000 0.00000 -0.00002 84 6D-2 0.00000 0.00000 0.00002 0.00000 0.00000 85 7 H 1S 0.00000 0.00010 0.00000 0.00001 0.00000 86 2S 0.00002 -0.00032 0.00000 0.00063 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 0.00000 0.00000 0.00000 0.00000 90 8 H 1S 0.05600 0.05800 0.00000 0.09840 0.03747 91 2S 0.01318 0.01572 0.00000 0.01659 0.00721 92 3PX 0.00000 0.00000 0.00234 0.00000 0.00000 93 3PY 0.00604 0.00259 0.00000 0.00367 0.00387 94 3PZ 0.00213 0.00109 0.00000 0.00437 0.00005 95 9 H 1S 0.00000 0.00003 0.00000 0.00000 0.00000 96 2S 0.00002 0.00013 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 -0.00069 -0.00775 0.00000 -0.00022 -0.00168 101 2S -0.00264 -0.00897 0.00000 -0.00126 -0.00423 102 3PX 0.00000 0.00000 0.00003 0.00000 0.00000 103 3PY -0.00002 -0.00020 0.00000 0.00001 -0.00003 104 3PZ 0.00004 0.00005 0.00000 -0.00002 0.00020 21 22 23 24 25 21 5PX 0.16063 22 5PY 0.00000 0.05584 23 5PZ 0.00000 0.00000 0.03784 24 6D 0 0.00000 0.00000 0.00000 0.00372 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00153 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 -0.00005 -0.00001 0.00000 0.00000 30 2S 0.00000 0.00075 -0.00023 0.00000 0.00000 31 3S 0.00000 0.00166 0.00025 -0.00002 0.00000 32 4PX -0.00306 0.00000 0.00000 0.00000 0.00000 33 4PY 0.00000 0.00029 -0.00125 0.00000 0.00000 34 4PZ 0.00000 -0.00098 -0.00007 -0.00001 0.00000 35 5PX -0.01570 0.00000 0.00000 0.00000 -0.00006 36 5PY 0.00000 -0.00110 -0.00008 -0.00003 0.00000 37 5PZ 0.00000 -0.00008 -0.00002 -0.00010 0.00000 38 6D 0 0.00000 -0.00003 -0.00010 0.00000 0.00000 39 6D+1 -0.00006 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00000 -0.00022 -0.00002 0.00001 0.00000 41 6D+2 0.00000 0.00008 -0.00009 0.00000 0.00000 42 6D-2 -0.00014 0.00000 0.00000 0.00000 0.00001 43 4 C 1S 0.00000 0.00000 -0.00128 -0.00093 0.00000 44 2S 0.00000 0.00000 0.01438 0.00626 0.00000 45 3S 0.00000 0.00000 0.01372 0.00236 0.00000 46 4PX 0.03207 0.00000 0.00000 0.00000 0.00486 47 4PY 0.00000 0.00190 0.00000 0.00000 0.00000 48 4PZ 0.00000 0.00000 0.01669 0.00662 0.00000 49 5PX 0.05778 0.00000 0.00000 0.00000 0.00336 50 5PY 0.00000 -0.00173 0.00000 0.00000 0.00000 51 5PZ 0.00000 0.00000 0.00081 -0.00044 0.00000 52 6D 0 0.00000 0.00000 -0.00044 0.00014 0.00000 53 6D+1 0.00336 0.00000 0.00000 0.00000 0.00001 54 6D-1 0.00000 0.00190 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 -0.00078 -0.00039 0.00000 0.00000 58 2S 0.00000 0.01312 0.00379 -0.00001 0.00000 59 3S 0.00000 0.01744 0.00378 -0.00005 0.00000 60 4PX 0.02401 0.00000 0.00000 0.00000 0.00123 61 4PY 0.00000 0.00283 0.00149 0.00035 0.00000 62 4PZ 0.00000 -0.00279 0.00054 0.00540 0.00000 63 5PX 0.05432 0.00000 0.00000 0.00000 0.00129 64 5PY 0.00000 -0.00418 0.00206 0.00022 0.00000 65 5PZ 0.00000 -0.00699 -0.00176 0.00537 0.00000 66 6D 0 0.00000 0.00008 0.00026 0.00015 0.00000 67 6D+1 0.00081 0.00000 0.00000 0.00000 0.00001 68 6D-1 0.00000 0.00012 0.00008 -0.00015 0.00000 69 6D+2 0.00000 0.00010 0.00009 -0.00019 0.00000 70 6D-2 0.00125 0.00000 0.00000 0.00000 -0.00019 71 6 N 1S 0.00000 0.00003 -0.00006 0.00000 0.00000 72 2S 0.00000 -0.00091 0.00061 0.00000 0.00000 73 3S 0.00000 -0.00247 0.00241 0.00008 0.00000 74 4PX -0.00076 0.00000 0.00000 0.00000 0.00005 75 4PY 0.00000 -0.00007 -0.00133 -0.00001 0.00000 76 4PZ 0.00000 0.00169 -0.00526 0.00003 0.00000 77 5PX -0.00402 0.00000 0.00000 0.00000 0.00062 78 5PY 0.00000 0.00027 -0.00273 -0.00007 0.00000 79 5PZ 0.00000 0.00437 -0.01526 -0.00003 0.00000 80 6D 0 0.00000 0.00006 -0.00002 0.00001 0.00000 81 6D+1 -0.00003 0.00000 0.00000 0.00000 0.00001 82 6D-1 0.00000 0.00000 0.00002 0.00001 0.00000 83 6D+2 0.00000 -0.00001 -0.00005 0.00000 0.00000 84 6D-2 0.00021 0.00000 0.00000 0.00000 0.00001 85 7 H 1S 0.00000 0.00037 0.00015 0.00000 0.00000 86 2S 0.00000 0.00189 0.00028 0.00000 0.00000 87 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 -0.00004 0.00001 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 8 H 1S 0.00000 0.05646 0.01180 0.00045 0.00000 91 2S 0.00000 0.01704 0.00499 0.00004 0.00000 92 3PX 0.00220 0.00000 0.00000 0.00000 -0.00006 93 3PY 0.00000 -0.00043 0.00031 -0.00008 0.00000 94 3PZ 0.00000 0.00062 0.00012 -0.00019 0.00000 95 9 H 1S 0.00000 0.00004 0.00004 0.00000 0.00000 96 2S 0.00000 -0.00024 0.00006 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 10 H 1S 0.00000 -0.00019 -0.00828 0.00002 0.00000 101 2S 0.00000 -0.00068 -0.00617 -0.00017 0.00000 102 3PX 0.00030 0.00000 0.00000 0.00000 0.00001 103 3PY 0.00000 -0.00001 -0.00021 0.00001 0.00000 104 3PZ 0.00000 -0.00005 0.00024 0.00004 0.00000 26 27 28 29 30 26 6D-1 0.00525 27 6D+2 0.00000 0.00185 28 6D-2 0.00000 0.00000 0.00192 29 3 C 1S 0.00000 0.00000 0.00000 2.06168 30 2S -0.00003 0.00000 0.00000 -0.02321 0.30530 31 3S -0.00024 -0.00006 0.00000 -0.02004 0.16640 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY -0.00005 0.00000 0.00000 0.00000 0.00000 34 4PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 35 5PX 0.00000 0.00000 -0.00014 0.00000 0.00000 36 5PY -0.00022 0.00008 0.00000 0.00000 0.00000 37 5PZ -0.00002 -0.00009 0.00000 0.00000 0.00000 38 6D 0 0.00001 0.00000 0.00000 0.00000 0.00000 39 6D+1 0.00000 0.00000 0.00001 0.00000 0.00000 40 6D-1 0.00003 0.00001 0.00000 0.00000 0.00000 41 6D+2 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 44 2S 0.00000 0.00000 0.00000 0.00000 -0.00011 45 3S 0.00000 0.00000 0.00000 0.00019 -0.00232 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY 0.00518 0.00000 0.00000 0.00000 -0.00072 48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY 0.00190 0.00000 0.00000 0.00089 -0.01106 51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 6D 0 0.00000 0.00000 0.00000 0.00000 0.00019 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 -0.00145 0.00000 0.00000 0.00000 0.00000 55 6D+2 0.00000 0.00001 0.00000 0.00000 0.00013 56 6D-2 0.00000 0.00000 -0.00007 0.00000 0.00000 57 5 N 1S -0.00093 -0.00024 0.00000 0.00000 0.00000 58 2S 0.00715 0.00156 0.00000 0.00000 0.00000 59 3S 0.00453 0.00052 0.00000 0.00001 -0.00015 60 4PX 0.00000 0.00000 0.00485 0.00000 0.00000 61 4PY 0.00756 0.00064 0.00000 0.00000 -0.00003 62 4PZ -0.00045 0.00507 0.00000 0.00000 -0.00013 63 5PX 0.00000 0.00000 0.00465 0.00000 0.00000 64 5PY 0.00093 -0.00021 0.00000 0.00002 -0.00042 65 5PZ 0.00111 0.00230 0.00000 0.00020 -0.00371 66 6D 0 0.00002 0.00016 0.00000 0.00000 0.00001 67 6D+1 0.00000 0.00000 0.00041 0.00000 0.00000 68 6D-1 0.00011 0.00004 0.00000 0.00000 0.00002 69 6D+2 0.00000 0.00003 0.00000 0.00000 -0.00001 70 6D-2 0.00000 0.00000 0.00004 0.00000 0.00000 71 6 N 1S 0.00000 0.00000 0.00000 0.00000 -0.00035 72 2S 0.00006 0.00000 0.00000 -0.00019 0.00545 73 3S 0.00024 -0.00005 0.00000 -0.00123 0.00631 74 4PX 0.00000 0.00000 -0.00001 0.00000 0.00000 75 4PY 0.00009 0.00000 0.00000 -0.00102 0.02300 76 4PZ 0.00012 0.00000 0.00000 -0.00046 0.01110 77 5PX 0.00000 0.00000 -0.00018 0.00000 0.00000 78 5PY 0.00015 0.00000 0.00000 -0.00337 0.02708 79 5PZ 0.00050 0.00006 0.00000 -0.00227 0.02063 80 6D 0 0.00002 0.00000 0.00000 0.00001 -0.00005 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00002 0.00000 0.00000 -0.00031 0.00285 83 6D+2 0.00000 0.00000 0.00000 -0.00013 0.00101 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 0.00000 0.00000 0.00001 -0.00069 86 2S 0.00002 -0.00002 0.00000 0.00019 -0.00264 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00000 -0.00002 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 90 8 H 1S 0.00653 0.00160 0.00000 0.00000 0.00000 91 2S 0.00051 0.00010 0.00000 0.00000 0.00002 92 3PX 0.00000 0.00000 -0.00023 0.00000 0.00000 93 3PY 0.00012 -0.00001 0.00000 0.00000 0.00000 94 3PZ -0.00012 -0.00007 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 -0.00448 0.05600 96 2S 0.00003 0.00001 0.00000 -0.00108 0.01318 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 -0.00086 0.00604 99 3PZ 0.00000 0.00000 0.00000 -0.00029 0.00213 100 10 H 1S 0.00070 0.00002 0.00000 0.00000 0.00000 101 2S 0.00038 0.00003 0.00000 0.00000 0.00002 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 0.00006 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3S 0.16497 32 4PX 0.00000 0.29889 33 4PY 0.00000 0.00000 0.39222 34 4PZ 0.00000 0.00000 0.00000 0.41336 35 5PX 0.00000 0.11516 0.00000 0.00000 0.16063 36 5PY 0.00000 0.00000 0.06693 0.00000 0.00000 37 5PZ 0.00000 0.00000 0.00000 0.05682 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 0.00019 0.00000 0.00000 0.00000 0.00000 44 2S -0.00232 0.00000 -0.00072 0.00000 0.00000 45 3S -0.00537 0.00000 -0.00462 0.00000 0.00000 46 4PX 0.00000 -0.00013 0.00000 0.00000 -0.00248 47 4PY -0.00462 0.00000 -0.00209 0.00000 0.00000 48 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 49 5PX 0.00000 -0.00248 0.00000 0.00000 -0.01067 50 5PY -0.01517 0.00000 -0.01067 0.00000 0.00000 51 5PZ 0.00000 0.00000 0.00000 0.00062 0.00000 52 6D 0 0.00013 0.00000 0.00061 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 -0.00012 0.00000 55 6D+2 -0.00012 0.00000 0.00078 0.00000 0.00000 56 6D-2 0.00000 0.00022 0.00000 0.00000 0.00086 57 5 N 1S -0.00006 0.00000 0.00000 0.00000 0.00000 58 2S 0.00076 0.00000 -0.00001 -0.00006 0.00000 59 3S 0.00360 0.00000 -0.00062 -0.00024 0.00000 60 4PX 0.00000 0.00000 0.00000 0.00000 -0.00076 61 4PY -0.00082 0.00000 -0.00001 -0.00013 0.00000 62 4PZ -0.00353 0.00000 -0.00003 -0.00052 0.00000 63 5PX 0.00000 -0.00031 0.00000 0.00000 -0.00402 64 5PY -0.00213 0.00000 -0.00011 -0.00151 0.00000 65 5PZ -0.01695 0.00000 -0.00043 -0.00854 0.00000 66 6D 0 -0.00002 0.00000 -0.00001 0.00003 0.00000 67 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00003 68 6D-1 -0.00001 0.00000 0.00001 0.00005 0.00000 69 6D+2 -0.00003 0.00000 0.00000 -0.00002 0.00000 70 6D-2 0.00000 0.00002 0.00000 0.00000 0.00021 71 6 N 1S 0.00058 0.00000 -0.00149 -0.00056 0.00000 72 2S -0.00391 0.00000 0.02086 0.00795 0.00000 73 3S -0.00761 0.00000 0.02036 0.00717 0.00000 74 4PX 0.00000 0.01643 0.00000 0.00000 0.02401 75 4PY 0.01359 0.00000 0.04076 0.02447 0.00000 76 4PZ 0.00258 0.00000 0.02800 0.00213 0.00000 77 5PX 0.00000 0.03482 0.00000 0.00000 0.05432 78 5PY 0.01791 0.00000 0.01126 0.01646 0.00000 79 5PZ 0.00544 0.00000 0.02358 -0.00983 0.00000 80 6D 0 0.00000 0.00000 0.00069 0.00064 0.00000 81 6D+1 0.00000 0.00154 0.00000 0.00000 0.00081 82 6D-1 0.00074 0.00000 0.00470 0.00028 0.00000 83 6D+2 0.00015 0.00000 0.00017 0.00156 0.00000 84 6D-2 0.00000 0.00207 0.00000 0.00000 0.00125 85 7 H 1S -0.00775 0.00000 -0.00022 -0.00168 0.00000 86 2S -0.00897 0.00000 -0.00126 -0.00423 0.00000 87 3PX 0.00000 0.00003 0.00000 0.00000 0.00030 88 3PY -0.00020 0.00000 0.00001 -0.00003 0.00000 89 3PZ 0.00005 0.00000 -0.00002 0.00020 0.00000 90 8 H 1S 0.00003 0.00000 0.00000 0.00000 0.00000 91 2S 0.00013 0.00000 0.00000 -0.00004 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 0.05800 0.00000 0.09840 0.03747 0.00000 96 2S 0.01572 0.00000 0.01659 0.00721 0.00000 97 3PX 0.00000 0.00234 0.00000 0.00000 0.00220 98 3PY 0.00259 0.00000 0.00367 0.00387 0.00000 99 3PZ 0.00109 0.00000 0.00437 0.00005 0.00000 100 10 H 1S 0.00010 0.00000 0.00001 0.00000 0.00000 101 2S -0.00032 0.00000 0.00063 0.00005 0.00000 102 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 103 3PY 0.00000 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 0.05584 37 5PZ 0.00000 0.03784 38 6D 0 0.00000 0.00000 0.00372 39 6D+1 0.00000 0.00000 0.00000 0.00153 40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00525 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 0.00089 0.00000 0.00000 0.00000 0.00000 44 2S -0.01106 0.00000 0.00019 0.00000 0.00000 45 3S -0.01517 0.00000 0.00013 0.00000 0.00000 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY -0.01067 0.00000 0.00061 0.00000 0.00000 48 4PZ 0.00000 0.00062 0.00000 0.00000 -0.00012 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY -0.00839 0.00000 0.00008 0.00000 0.00000 51 5PZ 0.00000 0.00120 0.00000 0.00000 -0.00010 52 6D 0 0.00008 0.00000 0.00007 0.00000 0.00000 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.00000 -0.00010 0.00000 0.00000 -0.00004 55 6D+2 -0.00001 0.00000 0.00009 0.00000 0.00000 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.00003 -0.00006 0.00000 0.00000 0.00000 58 2S -0.00091 0.00061 0.00000 0.00000 0.00006 59 3S -0.00247 0.00241 0.00008 0.00000 0.00024 60 4PX 0.00000 0.00000 0.00000 0.00005 0.00000 61 4PY -0.00007 -0.00133 -0.00001 0.00000 0.00009 62 4PZ 0.00169 -0.00526 0.00003 0.00000 0.00012 63 5PX 0.00000 0.00000 0.00000 0.00062 0.00000 64 5PY 0.00027 -0.00273 -0.00007 0.00000 0.00015 65 5PZ 0.00437 -0.01526 -0.00003 0.00000 0.00050 66 6D 0 0.00006 -0.00002 0.00001 0.00000 0.00002 67 6D+1 0.00000 0.00000 0.00000 0.00001 0.00000 68 6D-1 0.00000 0.00002 0.00001 0.00000 0.00002 69 6D+2 -0.00001 -0.00005 0.00000 0.00000 0.00000 70 6D-2 0.00000 0.00000 0.00000 0.00001 0.00000 71 6 N 1S -0.00078 -0.00039 0.00000 0.00000 -0.00093 72 2S 0.01312 0.00379 -0.00001 0.00000 0.00715 73 3S 0.01744 0.00378 -0.00005 0.00000 0.00453 74 4PX 0.00000 0.00000 0.00000 0.00123 0.00000 75 4PY 0.00283 0.00149 0.00035 0.00000 0.00756 76 4PZ -0.00279 0.00054 0.00540 0.00000 -0.00045 77 5PX 0.00000 0.00000 0.00000 0.00129 0.00000 78 5PY -0.00418 0.00206 0.00022 0.00000 0.00093 79 5PZ -0.00699 -0.00176 0.00537 0.00000 0.00111 80 6D 0 0.00008 0.00026 0.00015 0.00000 0.00002 81 6D+1 0.00000 0.00000 0.00000 0.00001 0.00000 82 6D-1 0.00012 0.00008 -0.00015 0.00000 0.00011 83 6D+2 0.00010 0.00009 -0.00019 0.00000 0.00000 84 6D-2 0.00000 0.00000 0.00000 -0.00019 0.00000 85 7 H 1S -0.00019 -0.00828 0.00002 0.00000 0.00070 86 2S -0.00068 -0.00617 -0.00017 0.00000 0.00038 87 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 88 3PY -0.00001 -0.00021 0.00001 0.00000 0.00001 89 3PZ -0.00005 0.00024 0.00004 0.00000 0.00006 90 8 H 1S 0.00004 0.00004 0.00000 0.00000 0.00000 91 2S -0.00024 0.00006 0.00000 0.00000 0.00003 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.05646 0.01180 0.00045 0.00000 0.00653 96 2S 0.01704 0.00499 0.00004 0.00000 0.00051 97 3PX 0.00000 0.00000 0.00000 -0.00006 0.00000 98 3PY -0.00043 0.00031 -0.00008 0.00000 0.00012 99 3PZ 0.00062 0.00012 -0.00019 0.00000 -0.00012 100 10 H 1S 0.00037 0.00015 0.00000 0.00000 0.00000 101 2S 0.00189 0.00028 0.00000 0.00000 0.00002 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY -0.00004 0.00001 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 0.00185 42 6D-2 0.00000 0.00192 43 4 C 1S 0.00000 0.00000 2.06168 44 2S 0.00013 0.00000 -0.02321 0.30530 45 3S -0.00012 0.00000 -0.02004 0.16640 0.16497 46 4PX 0.00000 0.00022 0.00000 0.00000 0.00000 47 4PY 0.00078 0.00000 0.00000 0.00000 0.00000 48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 5PX 0.00000 0.00086 0.00000 0.00000 0.00000 50 5PY -0.00001 0.00000 0.00000 0.00000 0.00000 51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 6D 0 0.00009 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 0.00014 0.00000 0.00000 0.00000 0.00000 56 6D-2 0.00000 0.00011 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 0.00076 59 3S -0.00005 0.00000 0.00001 -0.00015 0.00360 60 4PX 0.00000 -0.00001 0.00000 0.00000 0.00000 61 4PY 0.00000 0.00000 0.00000 -0.00003 -0.00082 62 4PZ 0.00000 0.00000 0.00000 -0.00013 -0.00353 63 5PX 0.00000 -0.00018 0.00000 0.00000 0.00000 64 5PY 0.00000 0.00000 0.00002 -0.00042 -0.00213 65 5PZ 0.00006 0.00000 0.00020 -0.00371 -0.01695 66 6D 0 0.00000 0.00000 0.00000 0.00001 -0.00002 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.00000 0.00000 0.00002 -0.00001 69 6D+2 0.00000 0.00000 0.00000 -0.00001 -0.00003 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S -0.00024 0.00000 0.00000 -0.00035 0.00058 72 2S 0.00156 0.00000 -0.00019 0.00545 -0.00391 73 3S 0.00052 0.00000 -0.00123 0.00631 -0.00761 74 4PX 0.00000 0.00485 0.00000 0.00000 0.00000 75 4PY 0.00064 0.00000 -0.00102 0.02300 0.01359 76 4PZ 0.00507 0.00000 -0.00046 0.01110 0.00258 77 5PX 0.00000 0.00465 0.00000 0.00000 0.00000 78 5PY -0.00021 0.00000 -0.00337 0.02708 0.01791 79 5PZ 0.00230 0.00000 -0.00227 0.02063 0.00544 80 6D 0 0.00016 0.00000 0.00001 -0.00005 0.00000 81 6D+1 0.00000 0.00041 0.00000 0.00000 0.00000 82 6D-1 0.00004 0.00000 -0.00031 0.00285 0.00074 83 6D+2 0.00003 0.00000 -0.00013 0.00101 0.00015 84 6D-2 0.00000 0.00004 0.00000 0.00000 0.00000 85 7 H 1S 0.00002 0.00000 0.00000 0.00000 0.00003 86 2S 0.00003 0.00000 0.00000 0.00002 0.00013 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 0.00001 -0.00069 -0.00775 91 2S 0.00001 0.00000 0.00019 -0.00264 -0.00897 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 -0.00002 -0.00020 94 3PZ 0.00000 0.00000 0.00000 0.00004 0.00005 95 9 H 1S 0.00160 0.00000 0.00000 0.00000 0.00010 96 2S 0.00010 0.00000 0.00000 0.00002 -0.00032 97 3PX 0.00000 -0.00023 0.00000 0.00000 0.00000 98 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 99 3PZ -0.00007 0.00000 0.00000 0.00000 0.00000 100 10 H 1S 0.00000 0.00000 -0.00448 0.05600 0.05800 101 2S -0.00002 0.00000 -0.00108 0.01318 0.01572 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 -0.00086 0.00604 0.00259 104 3PZ 0.00000 0.00000 -0.00029 0.00213 0.00109 46 47 48 49 50 46 4PX 0.29889 47 4PY 0.00000 0.39222 48 4PZ 0.00000 0.00000 0.41336 49 5PX 0.11516 0.00000 0.00000 0.16063 50 5PY 0.00000 0.06693 0.00000 0.00000 0.05584 51 5PZ 0.00000 0.00000 0.05682 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 0.00003 58 2S 0.00000 -0.00001 -0.00006 0.00000 -0.00091 59 3S 0.00000 -0.00062 -0.00024 0.00000 -0.00247 60 4PX 0.00000 0.00000 0.00000 -0.00076 0.00000 61 4PY 0.00000 -0.00001 -0.00013 0.00000 -0.00007 62 4PZ 0.00000 -0.00003 -0.00052 0.00000 0.00169 63 5PX -0.00031 0.00000 0.00000 -0.00402 0.00000 64 5PY 0.00000 -0.00011 -0.00151 0.00000 0.00027 65 5PZ 0.00000 -0.00043 -0.00854 0.00000 0.00437 66 6D 0 0.00000 -0.00001 0.00003 0.00000 0.00006 67 6D+1 0.00000 0.00000 0.00000 -0.00003 0.00000 68 6D-1 0.00000 0.00001 0.00005 0.00000 0.00000 69 6D+2 0.00000 0.00000 -0.00002 0.00000 -0.00001 70 6D-2 0.00002 0.00000 0.00000 0.00021 0.00000 71 6 N 1S 0.00000 -0.00149 -0.00056 0.00000 -0.00078 72 2S 0.00000 0.02086 0.00795 0.00000 0.01312 73 3S 0.00000 0.02036 0.00717 0.00000 0.01744 74 4PX 0.01643 0.00000 0.00000 0.02401 0.00000 75 4PY 0.00000 0.04076 0.02447 0.00000 0.00283 76 4PZ 0.00000 0.02800 0.00213 0.00000 -0.00279 77 5PX 0.03482 0.00000 0.00000 0.05432 0.00000 78 5PY 0.00000 0.01126 0.01646 0.00000 -0.00418 79 5PZ 0.00000 0.02358 -0.00983 0.00000 -0.00699 80 6D 0 0.00000 0.00069 0.00064 0.00000 0.00008 81 6D+1 0.00154 0.00000 0.00000 0.00081 0.00000 82 6D-1 0.00000 0.00470 0.00028 0.00000 0.00012 83 6D+2 0.00000 0.00017 0.00156 0.00000 0.00010 84 6D-2 0.00207 0.00000 0.00000 0.00125 0.00000 85 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00004 86 2S 0.00000 0.00000 -0.00004 0.00000 -0.00024 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 8 H 1S 0.00000 -0.00022 -0.00168 0.00000 -0.00019 91 2S 0.00000 -0.00126 -0.00423 0.00000 -0.00068 92 3PX 0.00003 0.00000 0.00000 0.00030 0.00000 93 3PY 0.00000 0.00001 -0.00003 0.00000 -0.00001 94 3PZ 0.00000 -0.00002 0.00020 0.00000 -0.00005 95 9 H 1S 0.00000 0.00001 0.00000 0.00000 0.00037 96 2S 0.00000 0.00063 0.00005 0.00000 0.00189 97 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 -0.00004 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 10 H 1S 0.00000 0.09840 0.03747 0.00000 0.05646 101 2S 0.00000 0.01659 0.00721 0.00000 0.01704 102 3PX 0.00234 0.00000 0.00000 0.00220 0.00000 103 3PY 0.00000 0.00367 0.00387 0.00000 -0.00043 104 3PZ 0.00000 0.00437 0.00005 0.00000 0.00062 51 52 53 54 55 51 5PZ 0.03784 52 6D 0 0.00000 0.00372 53 6D+1 0.00000 0.00000 0.00153 54 6D-1 0.00000 0.00000 0.00000 0.00525 55 6D+2 0.00000 0.00000 0.00000 0.00000 0.00185 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S -0.00006 0.00000 0.00000 0.00000 0.00000 58 2S 0.00061 0.00000 0.00000 0.00006 0.00000 59 3S 0.00241 0.00008 0.00000 0.00024 -0.00005 60 4PX 0.00000 0.00000 0.00005 0.00000 0.00000 61 4PY -0.00133 -0.00001 0.00000 0.00009 0.00000 62 4PZ -0.00526 0.00003 0.00000 0.00012 0.00000 63 5PX 0.00000 0.00000 0.00062 0.00000 0.00000 64 5PY -0.00273 -0.00007 0.00000 0.00015 0.00000 65 5PZ -0.01526 -0.00003 0.00000 0.00050 0.00006 66 6D 0 -0.00002 0.00001 0.00000 0.00002 0.00000 67 6D+1 0.00000 0.00000 0.00001 0.00000 0.00000 68 6D-1 0.00002 0.00001 0.00000 0.00002 0.00000 69 6D+2 -0.00005 0.00000 0.00000 0.00000 0.00000 70 6D-2 0.00000 0.00000 0.00001 0.00000 0.00000 71 6 N 1S -0.00039 0.00000 0.00000 -0.00093 -0.00024 72 2S 0.00379 -0.00001 0.00000 0.00715 0.00156 73 3S 0.00378 -0.00005 0.00000 0.00453 0.00052 74 4PX 0.00000 0.00000 0.00123 0.00000 0.00000 75 4PY 0.00149 0.00035 0.00000 0.00756 0.00064 76 4PZ 0.00054 0.00540 0.00000 -0.00045 0.00507 77 5PX 0.00000 0.00000 0.00129 0.00000 0.00000 78 5PY 0.00206 0.00022 0.00000 0.00093 -0.00021 79 5PZ -0.00176 0.00537 0.00000 0.00111 0.00230 80 6D 0 0.00026 0.00015 0.00000 0.00002 0.00016 81 6D+1 0.00000 0.00000 0.00001 0.00000 0.00000 82 6D-1 0.00008 -0.00015 0.00000 0.00011 0.00004 83 6D+2 0.00009 -0.00019 0.00000 0.00000 0.00003 84 6D-2 0.00000 0.00000 -0.00019 0.00000 0.00000 85 7 H 1S 0.00004 0.00000 0.00000 0.00000 0.00000 86 2S 0.00006 0.00000 0.00000 0.00003 0.00001 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 -0.00828 0.00002 0.00000 0.00070 0.00002 91 2S -0.00617 -0.00017 0.00000 0.00038 0.00003 92 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 93 3PY -0.00021 0.00001 0.00000 0.00001 0.00000 94 3PZ 0.00024 0.00004 0.00000 0.00006 0.00000 95 9 H 1S 0.00015 0.00000 0.00000 0.00000 0.00000 96 2S 0.00028 0.00000 0.00000 0.00002 -0.00002 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 10 H 1S 0.01180 0.00045 0.00000 0.00653 0.00160 101 2S 0.00499 0.00004 0.00000 0.00051 0.00010 102 3PX 0.00000 0.00000 -0.00006 0.00000 0.00000 103 3PY 0.00031 -0.00008 0.00000 0.00012 -0.00001 104 3PZ 0.00012 -0.00019 0.00000 -0.00012 -0.00007 56 57 58 59 60 56 6D-2 0.00192 57 5 N 1S 0.00000 2.07748 58 2S 0.00000 -0.03282 0.39479 59 3S 0.00000 -0.03755 0.31687 0.41521 60 4PX -0.00001 0.00000 0.00000 0.00000 0.34286 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 -0.00018 0.00000 0.00000 0.00000 0.12803 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 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00004 0.00000 73 3S 0.00000 0.00000 0.00004 0.00098 0.00000 74 4PX 0.00485 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4PZ 0.00000 0.00000 0.00000 -0.00045 0.00000 77 5PX 0.00465 0.00000 0.00000 0.00000 -0.00034 78 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 5PZ 0.00000 0.00001 -0.00011 -0.00437 0.00000 80 6D 0 0.00000 0.00000 0.00000 -0.00005 0.00000 81 6D+1 0.00041 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 0.00004 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 0.00001 -0.00051 -0.00423 0.00000 86 2S 0.00000 0.00017 -0.00207 -0.00608 0.00000 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00002 88 3PY 0.00000 0.00000 0.00002 0.00008 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 90 8 H 1S 0.00000 0.00001 -0.00051 -0.00423 0.00000 91 2S 0.00000 0.00017 -0.00207 -0.00608 0.00000 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00002 93 3PY 0.00000 0.00000 0.00002 0.00008 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00002 0.00000 96 2S 0.00000 0.00000 -0.00001 -0.00014 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 0.00000 0.00000 0.00000 0.00002 0.00000 101 2S 0.00000 0.00000 -0.00001 -0.00014 0.00000 102 3PX -0.00023 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 0.43324 62 4PZ 0.00000 0.62862 63 5PX 0.00000 0.00000 0.17607 64 5PY 0.10132 0.00000 0.00000 0.08734 65 5PZ 0.00000 0.24905 0.00000 0.00000 0.37127 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 0.00000 0.00001 72 2S 0.00000 0.00000 0.00000 0.00000 -0.00011 73 3S 0.00000 -0.00045 0.00000 0.00000 -0.00437 74 4PX 0.00000 0.00000 -0.00034 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 -0.00003 0.00000 76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00004 77 5PX 0.00000 0.00000 -0.00344 0.00000 0.00000 78 5PY -0.00003 0.00000 0.00000 -0.00014 0.00000 79 5PZ 0.00000 0.00004 0.00000 0.00000 0.00403 80 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00008 81 6D+1 0.00000 0.00000 -0.00004 0.00000 0.00000 82 6D-1 0.00000 0.00000 0.00000 -0.00001 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 -0.00096 0.00004 0.00000 -0.00412 0.00079 86 2S -0.00258 0.00008 0.00000 -0.00473 0.00055 87 3PX 0.00000 0.00000 0.00024 0.00000 0.00000 88 3PY 0.00009 0.00001 0.00000 0.00037 0.00007 89 3PZ 0.00001 -0.00002 0.00000 0.00003 -0.00028 90 8 H 1S -0.00096 0.00004 0.00000 -0.00412 0.00079 91 2S -0.00258 0.00008 0.00000 -0.00473 0.00055 92 3PX 0.00000 0.00000 0.00024 0.00000 0.00000 93 3PY 0.00009 0.00001 0.00000 0.00037 0.00007 94 3PZ 0.00001 -0.00002 0.00000 0.00003 -0.00028 95 9 H 1S 0.00000 0.00000 0.00000 0.00010 0.00025 96 2S 0.00012 0.00031 0.00000 0.00059 0.00234 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 0.00000 0.00000 0.00000 0.00010 0.00025 101 2S 0.00012 0.00031 0.00000 0.00059 0.00234 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 66 67 68 69 70 66 6D 0 0.00142 67 6D+1 0.00000 0.00189 68 6D-1 0.00000 0.00000 0.00339 69 6D+2 0.00000 0.00000 0.00000 0.00089 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00107 71 6 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 3S -0.00005 0.00000 0.00000 0.00000 0.00000 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 5PX 0.00000 -0.00004 0.00000 0.00000 0.00000 78 5PY 0.00000 0.00000 -0.00001 0.00000 0.00000 79 5PZ -0.00008 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 0.00011 0.00000 -0.00003 0.00023 0.00000 86 2S 0.00005 0.00000 -0.00003 0.00010 0.00000 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00001 0.00000 0.00000 0.00003 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 8 H 1S 0.00011 0.00000 -0.00003 0.00023 0.00000 91 2S 0.00005 0.00000 -0.00003 0.00010 0.00000 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00001 0.00000 0.00000 0.00003 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 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00000 0.00000 0.00001 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 2.07748 72 2S -0.03282 0.39479 73 3S -0.03755 0.31687 0.41521 74 4PX 0.00000 0.00000 0.00000 0.34286 75 4PY 0.00000 0.00000 0.00000 0.00000 0.43324 76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 5PX 0.00000 0.00000 0.00000 0.12803 0.00000 78 5PY 0.00000 0.00000 0.00000 0.00000 0.10132 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 0.00000 0.00000 0.00002 0.00000 0.00000 86 2S 0.00000 -0.00001 -0.00014 0.00000 0.00012 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 0.00002 0.00000 0.00000 91 2S 0.00000 -0.00001 -0.00014 0.00000 0.00012 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 0.00001 -0.00051 -0.00423 0.00000 -0.00096 96 2S 0.00017 -0.00207 -0.00608 0.00000 -0.00258 97 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 98 3PY 0.00000 0.00002 0.00008 0.00000 0.00009 99 3PZ 0.00000 0.00000 0.00001 0.00000 0.00001 100 10 H 1S 0.00001 -0.00051 -0.00423 0.00000 -0.00096 101 2S 0.00017 -0.00207 -0.00608 0.00000 -0.00258 102 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 103 3PY 0.00000 0.00002 0.00008 0.00000 0.00009 104 3PZ 0.00000 0.00000 0.00001 0.00000 0.00001 76 77 78 79 80 76 4PZ 0.62862 77 5PX 0.00000 0.17607 78 5PY 0.00000 0.00000 0.08734 79 5PZ 0.24905 0.00000 0.00000 0.37127 80 6D 0 0.00000 0.00000 0.00000 0.00000 0.00142 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 0.00000 0.00000 0.00010 0.00025 0.00000 86 2S 0.00031 0.00000 0.00059 0.00234 0.00000 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 89 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 90 8 H 1S 0.00000 0.00000 0.00010 0.00025 0.00000 91 2S 0.00031 0.00000 0.00059 0.00234 0.00000 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 94 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 95 9 H 1S 0.00004 0.00000 -0.00412 0.00079 0.00011 96 2S 0.00008 0.00000 -0.00473 0.00055 0.00005 97 3PX 0.00000 0.00024 0.00000 0.00000 0.00000 98 3PY 0.00001 0.00000 0.00037 0.00007 0.00001 99 3PZ -0.00002 0.00000 0.00003 -0.00028 0.00000 100 10 H 1S 0.00004 0.00000 -0.00412 0.00079 0.00011 101 2S 0.00008 0.00000 -0.00473 0.00055 0.00005 102 3PX 0.00000 0.00024 0.00000 0.00000 0.00000 103 3PY 0.00001 0.00000 0.00037 0.00007 0.00001 104 3PZ -0.00002 0.00000 0.00003 -0.00028 0.00000 81 82 83 84 85 81 6D+1 0.00189 82 6D-1 0.00000 0.00339 83 6D+2 0.00000 0.00000 0.00089 84 6D-2 0.00000 0.00000 0.00000 0.00107 85 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.38735 86 2S 0.00000 0.00001 0.00000 0.00000 0.08087 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 0.00000 0.00000 91 2S 0.00000 0.00001 0.00000 0.00000 -0.00003 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 -0.00003 0.00023 0.00000 -0.00009 96 2S 0.00000 -0.00003 0.00010 0.00000 -0.00099 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 100 10 H 1S 0.00000 -0.00003 0.00023 0.00000 0.00000 101 2S 0.00000 -0.00003 0.00010 0.00000 0.00000 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 2S 0.04031 87 3PX 0.00000 0.00035 88 3PY 0.00000 0.00000 0.00206 89 3PZ 0.00000 0.00000 0.00000 0.00102 90 8 H 1S -0.00003 0.00000 0.00000 0.00000 0.38735 91 2S -0.00018 0.00000 0.00000 0.00000 0.08087 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 -0.00099 0.00000 0.00000 -0.00002 0.00000 96 2S -0.00136 0.00000 0.00000 -0.00015 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 -0.00015 0.00000 0.00000 0.00000 0.00000 100 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00009 101 2S 0.00006 0.00000 0.00000 0.00000 -0.00099 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 -0.00002 91 92 93 94 95 91 2S 0.04031 92 3PX 0.00000 0.00035 93 3PY 0.00000 0.00000 0.00206 94 3PZ 0.00000 0.00000 0.00000 0.00102 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.38735 96 2S 0.00006 0.00000 0.00000 0.00000 0.08087 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 -0.00099 0.00000 0.00000 -0.00002 0.00000 101 2S -0.00136 0.00000 0.00000 -0.00015 -0.00003 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 -0.00015 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 2S 0.04031 97 3PX 0.00000 0.00035 98 3PY 0.00000 0.00000 0.00206 99 3PZ 0.00000 0.00000 0.00000 0.00102 100 10 H 1S -0.00003 0.00000 0.00000 0.00000 0.38735 101 2S -0.00018 0.00000 0.00000 0.00000 0.08087 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 0.04031 102 3PX 0.00000 0.00035 103 3PY 0.00000 0.00000 0.00206 104 3PZ 0.00000 0.00000 0.00000 0.00102 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.99859 0.99929 0.99929 0.00000 2 2S 0.67695 0.33848 0.33848 0.00000 3 3S 0.39838 0.19919 0.19919 0.00000 4 4PX 0.52339 0.26170 0.26170 0.00000 5 4PY 0.71868 0.35934 0.35934 0.00000 6 4PZ 0.74967 0.37483 0.37483 0.00000 7 5PX 0.41603 0.20801 0.20801 0.00000 8 5PY 0.17752 0.08876 0.08876 0.00000 9 5PZ 0.13026 0.06513 0.06513 0.00000 10 6D 0 0.02997 0.01498 0.01498 0.00000 11 6D+1 0.01269 0.00635 0.00635 0.00000 12 6D-1 0.03960 0.01980 0.01980 0.00000 13 6D+2 0.01431 0.00716 0.00716 0.00000 14 6D-2 0.01242 0.00621 0.00621 0.00000 15 2 C 1S 1.99859 0.99929 0.99929 0.00000 16 2S 0.67695 0.33848 0.33848 0.00000 17 3S 0.39838 0.19919 0.19919 0.00000 18 4PX 0.52339 0.26170 0.26170 0.00000 19 4PY 0.71868 0.35934 0.35934 0.00000 20 4PZ 0.74967 0.37483 0.37483 0.00000 21 5PX 0.41603 0.20801 0.20801 0.00000 22 5PY 0.17752 0.08876 0.08876 0.00000 23 5PZ 0.13026 0.06513 0.06513 0.00000 24 6D 0 0.02997 0.01498 0.01498 0.00000 25 6D+1 0.01269 0.00635 0.00635 0.00000 26 6D-1 0.03960 0.01980 0.01980 0.00000 27 6D+2 0.01431 0.00716 0.00716 0.00000 28 6D-2 0.01242 0.00621 0.00621 0.00000 29 3 C 1S 1.99859 0.99929 0.99929 0.00000 30 2S 0.67695 0.33848 0.33848 0.00000 31 3S 0.39838 0.19919 0.19919 0.00000 32 4PX 0.52339 0.26170 0.26170 0.00000 33 4PY 0.71868 0.35934 0.35934 0.00000 34 4PZ 0.74967 0.37483 0.37483 0.00000 35 5PX 0.41603 0.20801 0.20801 0.00000 36 5PY 0.17752 0.08876 0.08876 0.00000 37 5PZ 0.13026 0.06513 0.06513 0.00000 38 6D 0 0.02997 0.01498 0.01498 0.00000 39 6D+1 0.01269 0.00635 0.00635 0.00000 40 6D-1 0.03960 0.01980 0.01980 0.00000 41 6D+2 0.01431 0.00716 0.00716 0.00000 42 6D-2 0.01242 0.00621 0.00621 0.00000 43 4 C 1S 1.99859 0.99929 0.99929 0.00000 44 2S 0.67695 0.33848 0.33848 0.00000 45 3S 0.39838 0.19919 0.19919 0.00000 46 4PX 0.52339 0.26170 0.26170 0.00000 47 4PY 0.71868 0.35934 0.35934 0.00000 48 4PZ 0.74967 0.37483 0.37483 0.00000 49 5PX 0.41603 0.20801 0.20801 0.00000 50 5PY 0.17752 0.08876 0.08876 0.00000 51 5PZ 0.13026 0.06513 0.06513 0.00000 52 6D 0 0.02997 0.01498 0.01498 0.00000 53 6D+1 0.01269 0.00635 0.00635 0.00000 54 6D-1 0.03960 0.01980 0.01980 0.00000 55 6D+2 0.01431 0.00716 0.00716 0.00000 56 6D-2 0.01242 0.00621 0.00621 0.00000 57 5 N 1S 1.99897 0.99948 0.99948 0.00000 58 2S 0.78606 0.39303 0.39303 0.00000 59 3S 0.77804 0.38902 0.38902 0.00000 60 4PX 0.56218 0.28109 0.28109 0.00000 61 4PY 0.75056 0.37528 0.37528 0.00000 62 4PZ 0.96511 0.48255 0.48255 0.00000 63 5PX 0.48311 0.24156 0.24156 0.00000 64 5PY 0.29619 0.14810 0.14810 0.00000 65 5PZ 0.62283 0.31142 0.31142 0.00000 66 6D 0 0.00572 0.00286 0.00286 0.00000 67 6D+1 0.00737 0.00368 0.00368 0.00000 68 6D-1 0.02046 0.01023 0.01023 0.00000 69 6D+2 0.00701 0.00350 0.00350 0.00000 70 6D-2 0.00788 0.00394 0.00394 0.00000 71 6 N 1S 1.99897 0.99948 0.99948 0.00000 72 2S 0.78606 0.39303 0.39303 0.00000 73 3S 0.77804 0.38902 0.38902 0.00000 74 4PX 0.56218 0.28109 0.28109 0.00000 75 4PY 0.75056 0.37528 0.37528 0.00000 76 4PZ 0.96511 0.48255 0.48255 0.00000 77 5PX 0.48311 0.24156 0.24156 0.00000 78 5PY 0.29619 0.14810 0.14810 0.00000 79 5PZ 0.62283 0.31142 0.31142 0.00000 80 6D 0 0.00572 0.00286 0.00286 0.00000 81 6D+1 0.00737 0.00368 0.00368 0.00000 82 6D-1 0.02046 0.01023 0.01023 0.00000 83 6D+2 0.00701 0.00350 0.00350 0.00000 84 6D-2 0.00788 0.00394 0.00394 0.00000 85 7 H 1S 0.76369 0.38184 0.38184 0.00000 86 2S 0.16052 0.08026 0.08026 0.00000 87 3PX 0.00519 0.00260 0.00260 0.00000 88 3PY 0.01753 0.00876 0.00876 0.00000 89 3PZ 0.00888 0.00444 0.00444 0.00000 90 8 H 1S 0.76369 0.38184 0.38184 0.00000 91 2S 0.16052 0.08026 0.08026 0.00000 92 3PX 0.00519 0.00260 0.00260 0.00000 93 3PY 0.01753 0.00876 0.00876 0.00000 94 3PZ 0.00888 0.00444 0.00444 0.00000 95 9 H 1S 0.76369 0.38184 0.38184 0.00000 96 2S 0.16052 0.08026 0.08026 0.00000 97 3PX 0.00519 0.00260 0.00260 0.00000 98 3PY 0.01753 0.00876 0.00876 0.00000 99 3PZ 0.00888 0.00444 0.00444 0.00000 100 10 H 1S 0.76369 0.38184 0.38184 0.00000 101 2S 0.16052 0.08026 0.08026 0.00000 102 3PX 0.00519 0.00260 0.00260 0.00000 103 3PY 0.01753 0.00876 0.00876 0.00000 104 3PZ 0.00888 0.00444 0.00444 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.629159 -0.110452 0.542365 -0.025111 0.534082 -0.057425 2 C -0.110452 4.629159 -0.025111 0.542365 0.534082 -0.057425 3 C 0.542365 -0.025111 4.629159 -0.110452 -0.057425 0.534082 4 C -0.025111 0.542365 -0.110452 4.629159 -0.057425 0.534082 5 N 0.534082 0.534082 -0.057425 -0.057425 6.385371 -0.009335 6 N -0.057425 -0.057425 0.534082 0.534082 -0.009335 6.385371 7 H 0.423731 0.003148 -0.041125 0.000086 -0.022527 0.003592 8 H 0.003148 0.423731 0.000086 -0.041125 -0.022527 0.003592 9 H -0.041125 0.000086 0.423731 0.003148 0.003592 -0.022527 10 H 0.000086 -0.041125 0.003148 0.423731 0.003592 -0.022527 7 8 9 10 1 C 0.423731 0.003148 -0.041125 0.000086 2 C 0.003148 0.423731 0.000086 -0.041125 3 C -0.041125 0.000086 0.423731 0.003148 4 C 0.000086 -0.041125 0.003148 0.423731 5 N -0.022527 -0.022527 0.003592 0.003592 6 N 0.003592 0.003592 -0.022527 -0.022527 7 H 0.592832 -0.000243 -0.003759 0.000066 8 H -0.000243 0.592832 0.000066 -0.003759 9 H -0.003759 0.000066 0.592832 -0.000243 10 H 0.000066 -0.003759 -0.000243 0.592832 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 0.101542 0.000000 2 C 0.101542 0.000000 3 C 0.101542 0.000000 4 C 0.101542 0.000000 5 N -0.291479 0.000000 6 N -0.291479 0.000000 7 H 0.044198 0.000000 8 H 0.044198 0.000000 9 H 0.044198 0.000000 10 H 0.044198 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 0.145740 0.000000 2 C 0.145740 0.000000 3 C 0.145740 0.000000 4 C 0.145740 0.000000 5 N -0.291479 0.000000 6 N -0.291479 0.000000 Electronic spatial extent (au): = 409.9616 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3790 YY= -26.5574 ZZ= -40.9928 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7360 YY= 8.0857 ZZ= -6.3497 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -37.4017 YYYY= -225.3489 ZZZZ= -292.3681 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.3700 XXZZ= -50.0710 YYZZ= -68.9673 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.090820443772D+02 E-N=-1.031504678613D+03 KE= 2.624197163114D+02 Symmetry AG KE= 8.921916185484D+01 Symmetry B1G KE= 2.150008027062D+00 Symmetry B2G KE= 2.733203365431D+00 Symmetry B3G KE= 3.827736391577D+01 Symmetry AU KE= 1.837878654261D-16 Symmetry B1U KE= 8.677428777313D+01 Symmetry B2U KE= 4.113960359770D+01 Symmetry B3U KE= 2.126087777499D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (B1U)--O -15.595084 22.126723 2 (AG)--O -15.595063 22.127601 3 (B2U)--O -11.287137 16.021168 4 (AG)--O -11.287097 16.020659 5 (B1U)--O -11.285925 16.030930 6 (B3G)--O -11.285915 16.032511 7 (AG)--O -1.308504 1.785712 8 (B1U)--O -1.220450 2.065640 9 (B2U)--O -1.054088 1.652412 10 (AG)--O -0.902494 1.717859 11 (B3G)--O -0.887805 1.628782 12 (AG)--O -0.726312 1.106054 13 (B2U)--O -0.702009 1.665390 14 (B1U)--O -0.676477 1.257495 15 (B2U)--O -0.608919 1.230832 16 (B3U)--O -0.572400 1.063044 17 (B3G)--O -0.548513 1.477389 18 (B1U)--O -0.498722 1.906356 19 (B2G)--O -0.432678 1.366602 20 (AG)--O -0.409197 1.851695 21 (B1G)--O -0.357783 1.075004 22 (B3U)--V 0.092744 1.536057 23 (AU)--V 0.121671 1.206993 24 (AG)--V 0.195746 0.628739 25 (B2U)--V 0.208940 0.567510 26 (B1U)--V 0.242419 0.643596 27 (B3G)--V 0.247151 0.638291 28 (B2G)--V 0.330666 1.582029 29 (AG)--V 0.332074 1.326905 30 (B2U)--V 0.434134 1.161971 31 (B1U)--V 0.459097 1.384395 32 (B3G)--V 0.463699 1.285266 33 (B1U)--V 0.578554 1.816817 34 (B3G)--V 0.607843 1.841529 35 (AG)--V 0.632750 1.552528 36 (B2U)--V 0.640845 1.768697 37 (B3U)--V 0.655098 1.877241 38 (B2U)--V 0.700749 1.839393 39 (B1G)--V 0.703094 1.825485 40 (AG)--V 0.709707 1.675727 41 (B2G)--V 0.749889 2.092609 42 (AG)--V 0.771721 2.717354 43 (B1U)--V 0.778377 2.230705 44 (AU)--V 0.801831 2.119540 45 (B3G)--V 0.858224 2.388055 46 (B2U)--V 0.911236 1.929193 47 (B3G)--V 0.938163 2.842960 48 (B1U)--V 0.953853 3.131298 49 (AG)--V 0.978189 2.045385 50 (B3U)--V 1.072195 1.792320 51 (B1U)--V 1.073806 2.099003 52 (AG)--V 1.076926 2.210841 53 (B3U)--V 1.103796 2.884713 54 (B1U)--V 1.109556 2.396669 55 (B2U)--V 1.144334 2.590552 56 (B2G)--V 1.166796 2.955587 57 (B3G)--V 1.182925 1.994338 58 (B1G)--V 1.193036 1.924852 59 (B1G)--V 1.257589 1.881804 60 (B1U)--V 1.275718 2.453503 61 (B3G)--V 1.319853 2.662459 62 (B2U)--V 1.379709 2.193853 63 (AU)--V 1.396337 2.023410 64 (B2G)--V 1.412955 2.009558 65 (B3U)--V 1.427948 2.226912 66 (AG)--V 1.521943 2.376722 67 (B3G)--V 1.583562 2.350776 68 (AG)--V 1.626819 2.577532 69 (B2U)--V 1.742714 2.498105 70 (AG)--V 1.806785 2.906693 71 (AU)--V 1.822229 2.534051 72 (B1U)--V 1.825294 2.552781 73 (B3G)--V 1.841340 2.889399 74 (AG)--V 1.887935 2.900487 75 (B3U)--V 1.906070 2.408591 76 (B1U)--V 1.915766 2.965146 77 (B2U)--V 1.917780 2.900111 78 (B2G)--V 1.961833 2.756851 79 (B1G)--V 1.971649 2.452964 80 (B1U)--V 2.026255 3.259907 81 (B2G)--V 2.109205 2.715837 82 (B2U)--V 2.124097 3.543822 83 (B1U)--V 2.209564 3.781931 84 (AG)--V 2.231378 3.648457 85 (B3G)--V 2.261268 3.394476 86 (AU)--V 2.278135 2.803082 87 (B2U)--V 2.347495 3.237003 88 (B3U)--V 2.447631 3.275988 89 (B3G)--V 2.470695 3.818923 90 (AG)--V 2.527608 3.957233 91 (B1U)--V 2.538766 3.972872 92 (B1G)--V 2.548894 3.506079 93 (B2G)--V 2.699783 3.493187 94 (B2U)--V 2.817905 4.459543 95 (B3G)--V 2.851448 4.338339 96 (AU)--V 2.856288 3.700859 97 (B1U)--V 2.877120 4.362264 98 (AG)--V 2.898850 4.243209 99 (B2U)--V 3.131507 4.699483 100 (AG)--V 3.176663 4.481892 101 (B1U)--V 3.204139 4.579406 102 (B3G)--V 3.235989 4.829245 103 (B3G)--V 3.325247 4.928182 104 (B1U)--V 3.773292 5.001748 Orbital energies and kinetic energies (beta): 1 2 1 (B1U)--O -15.595084 22.126723 2 (AG)--O -15.595063 22.127601 3 (B2U)--O -11.287137 16.021168 4 (AG)--O -11.287097 16.020659 5 (B1U)--O -11.285925 16.030930 6 (B3G)--O -11.285915 16.032511 7 (AG)--O -1.308504 1.785712 8 (B1U)--O -1.220450 2.065640 9 (B2U)--O -1.054088 1.652412 10 (AG)--O -0.902494 1.717859 11 (B3G)--O -0.887805 1.628782 12 (AG)--O -0.726312 1.106054 13 (B2U)--O -0.702009 1.665390 14 (B1U)--O -0.676477 1.257495 15 (B2U)--O -0.608919 1.230832 16 (B3U)--O -0.572400 1.063044 17 (B3G)--O -0.548513 1.477389 18 (B1U)--O -0.498722 1.906356 19 (B2G)--O -0.432678 1.366602 20 (AG)--O -0.409197 1.851695 21 (B1G)--O -0.357783 1.075004 22 (B3U)--V 0.092744 1.536057 23 (AU)--V 0.121671 1.206993 24 (AG)--V 0.195746 0.628739 25 (B2U)--V 0.208940 0.567510 26 (B1U)--V 0.242419 0.643596 27 (B3G)--V 0.247151 0.638291 28 (B2G)--V 0.330666 1.582029 29 (AG)--V 0.332074 1.326905 30 (B2U)--V 0.434134 1.161971 31 (B1U)--V 0.459097 1.384395 32 (B3G)--V 0.463699 1.285266 33 (B1U)--V 0.578554 1.816817 34 (B3G)--V 0.607843 1.841529 35 (AG)--V 0.632750 1.552528 36 (B2U)--V 0.640845 1.768697 37 (B3U)--V 0.655098 1.877241 38 (B2U)--V 0.700749 1.839393 39 (B1G)--V 0.703094 1.825485 40 (AG)--V 0.709707 1.675727 41 (B2G)--V 0.749889 2.092609 42 (AG)--V 0.771721 2.717354 43 (B1U)--V 0.778377 2.230705 44 (AU)--V 0.801831 2.119540 45 (B3G)--V 0.858224 2.388055 46 (B2U)--V 0.911236 1.929193 47 (B3G)--V 0.938163 2.842960 48 (B1U)--V 0.953853 3.131298 49 (AG)--V 0.978189 2.045385 50 (B3U)--V 1.072195 1.792320 51 (B1U)--V 1.073806 2.099003 52 (AG)--V 1.076926 2.210841 53 (B3U)--V 1.103796 2.884713 54 (B1U)--V 1.109556 2.396669 55 (B2U)--V 1.144334 2.590552 56 (B2G)--V 1.166796 2.955587 57 (B3G)--V 1.182925 1.994338 58 (B1G)--V 1.193036 1.924852 59 (B1G)--V 1.257589 1.881804 60 (B1U)--V 1.275718 2.453503 61 (B3G)--V 1.319853 2.662459 62 (B2U)--V 1.379709 2.193853 63 (AU)--V 1.396337 2.023410 64 (B2G)--V 1.412955 2.009558 65 (B3U)--V 1.427948 2.226912 66 (AG)--V 1.521943 2.376722 67 (B3G)--V 1.583562 2.350776 68 (AG)--V 1.626819 2.577532 69 (B2U)--V 1.742714 2.498105 70 (AG)--V 1.806785 2.906693 71 (AU)--V 1.822229 2.534051 72 (B1U)--V 1.825294 2.552781 73 (B3G)--V 1.841340 2.889399 74 (AG)--V 1.887935 2.900487 75 (B3U)--V 1.906070 2.408591 76 (B1U)--V 1.915766 2.965146 77 (B2U)--V 1.917780 2.900111 78 (B2G)--V 1.961833 2.756851 79 (B1G)--V 1.971649 2.452964 80 (B1U)--V 2.026255 3.259907 81 (B2G)--V 2.109205 2.715837 82 (B2U)--V 2.124097 3.543822 83 (B1U)--V 2.209564 3.781931 84 (AG)--V 2.231378 3.648457 85 (B3G)--V 2.261268 3.394476 86 (AU)--V 2.278135 2.803082 87 (B2U)--V 2.347495 3.237003 88 (B3U)--V 2.447631 3.275988 89 (B3G)--V 2.470695 3.818923 90 (AG)--V 2.527608 3.957233 91 (B1U)--V 2.538766 3.972872 92 (B1G)--V 2.548894 3.506079 93 (B2G)--V 2.699783 3.493187 94 (B2U)--V 2.817905 4.459543 95 (B3G)--V 2.851448 4.338339 96 (AU)--V 2.856288 3.700859 97 (B1U)--V 2.877120 4.362264 98 (AG)--V 2.898850 4.243209 99 (B2U)--V 3.131507 4.699483 100 (AG)--V 3.176663 4.481892 101 (B1U)--V 3.204139 4.579406 102 (B3G)--V 3.235989 4.829245 103 (B3G)--V 3.325247 4.928182 104 (B1U)--V 3.773292 5.001748 Total kinetic energy from orbitals= 2.624197163114D+02 Leave Link 601 at Thu Nov 5 17:54:28 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\\pyrazine\\0,1\C,0,0.,1.1281459376,0.695 9255138\C,0,0.,-1.1281459376,0.6959255138\C,0,0.,1.1281459376,-0.69592 55138\C,0,0.,-1.1281459376,-0.6959255138\N,0,0.,0.,1.4108928609\N,0,0. ,0.,-1.4108928609\H,0,0.,2.0571838704,1.2448059108\H,0,0.,-2.057183870 4,1.2448059108\H,0,0.,2.0571838704,-1.2448059108\H,0,0.,-2.0571838704, -1.2448059108\\Version=ES64L-G09RevD.01\State=1-AG\HF=-262.7030109\MP2 =-263.5376287\MP3=-263.5566663\MP4D=-263.5792775\MP4DQ=-263.555519\MP4 SDTQ=-263.605918\MP5=-263.596846\PUHF=-262.7030109\PMP2-0=-263.5376287 \PMP3-0=-263.5566663\S2=0.\S2-1=0.\S2A=0.\RMSD=3.069e-09\PG=D02H [C2"( N1.N1),SG(C4H4)]\\@ A warm smile is the universal language of kindness. -- William Arthur Ward Job cpu time: 0 days 15 hours 2 minutes 5.5 seconds. File lengths (MBytes): RWF= 73721 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 5 17:54:29 2020.