Entering Gaussian System, Link 0=g09 Input=furan_MP5.inp Output=furan_MP5.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145028/Gau-4609.inp" -scrdir="/mnt/beegfs/tmpdir/1145028/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 4610. 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 3-Nov-2020 ****************************************** %nproc=8 Will use up to 8 processors via shared memory. ------------------------------- #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 Tue Nov 3 12:37:16 2020, MaxMem= 0 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) ----- furan ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 2.06366 -0.60051 C 0. -2.06366 -0.60051 C 0. 1.35349 1.86336 C 0. -1.35349 1.86336 O 0. 0. -2.13945 H 0. 3.86337 -1.53766 H 0. -3.86337 -1.53766 H 0. 2.59169 3.47168 H 0. -2.59169 3.47168 NAtoms= 9 NQM= 9 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 IAtWgt= 12 12 12 12 16 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 1 1 1 1 AtZEff= 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 8.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Tue Nov 3 12:37:16 2020, MaxMem= 33554432 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 1.092041 -0.317778 2 6 0 0.000000 -1.092041 -0.317778 3 6 0 0.000000 0.716234 0.986050 4 6 0 0.000000 -0.716234 0.986050 5 8 0 0.000000 0.000000 -1.132150 6 1 0 0.000000 2.044409 -0.813693 7 1 0 0.000000 -2.044409 -0.813693 8 1 0 0.000000 1.371462 1.837134 9 1 0 0.000000 -1.371462 1.837134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.184082 0.000000 3 C 1.356907 2.229310 0.000000 4 C 2.229310 1.356907 1.432468 0.000000 5 O 1.362261 1.362261 2.236015 2.236015 0.000000 6 H 1.073749 3.175413 2.236766 3.295485 2.069063 7 H 3.175413 1.073749 3.295485 2.236766 2.069063 8 H 2.172952 3.272994 1.074090 2.254511 3.270712 9 H 3.272994 2.172952 2.254511 1.074090 3.270712 6 7 8 9 6 H 0.000000 7 H 4.088818 0.000000 8 H 2.734912 4.323778 0.000000 9 H 4.323778 2.734912 2.742924 0.000000 Stoichiometry C4H4O Framework group C2V[C2(O),SGV(C4H4)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.092041 0.345804 2 6 0 0.000000 -1.092041 0.345804 3 6 0 0.000000 0.716234 -0.958023 4 6 0 0.000000 -0.716234 -0.958023 5 8 0 0.000000 0.000000 1.160176 6 1 0 0.000000 2.044409 0.841719 7 1 0 0.000000 -2.044409 0.841719 8 1 0 0.000000 1.371462 -1.809108 9 1 0 0.000000 -1.371462 -1.809108 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5087312 9.2904242 4.6991551 Leave Link 202 at Tue Nov 3 12:37:17 2020, MaxMem= 33554432 cpu: 0.5 (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: 10 primitive shells out of 130 were deleted. There are 38 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 35 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 31 symmetry adapted basis functions of B2 symmetry. 90 basis functions, 193 primitive gaussians, 95 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 161.1082297788 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= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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 Tue Nov 3 12:37:18 2020, MaxMem= 33554432 cpu: 0.4 (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= 90 RedAO= T EigKep= 8.29D-04 NBF= 35 11 13 31 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 35 11 13 31 Leave Link 302 at Tue Nov 3 12:37:29 2020, MaxMem= 33554432 cpu: 10.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 3 12:37:31 2020, MaxMem= 33554432 cpu: 1.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+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= -228.886811183064 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) Beta Orbitals: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) The electronic state of the initial guess is 1-A1. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Leave Link 401 at Tue Nov 3 12:37:42 2020, MaxMem= 33554432 cpu: 10.5 (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=10650471. IVT= 47333 IEndB= 47333 NGot= 33554432 MDV= 29084248 LenX= 29084248 LenY= 29074782 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -228.457248731636 DIIS: error= 4.64D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -228.457248731636 IErMin= 1 ErrMin= 4.64D-02 ErrMax= 4.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-01 BMatP= 8.50D-01 IDIUse=3 WtCom= 5.36D-01 WtEn= 4.64D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.464 Goal= None Shift= 0.000 Gap= 0.464 Goal= None Shift= 0.000 GapD= 0.464 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=6.41D-03 MaxDP=1.09D-01 OVMax= 1.55D-01 Cycle 2 Pass 1 IDiag 1: E= -228.607746152382 Delta-E= -0.150497420746 Rises=F Damp=F DIIS: error= 1.87D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -228.607746152382 IErMin= 2 ErrMin= 1.87D-02 ErrMax= 1.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-01 BMatP= 8.50D-01 IDIUse=3 WtCom= 8.13D-01 WtEn= 1.87D-01 Coeff-Com: 0.237D+00 0.763D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.193D+00 0.807D+00 Gap= 0.484 Goal= None Shift= 0.000 Gap= 0.484 Goal= None Shift= 0.000 RMSDP=2.25D-03 MaxDP=3.31D-02 DE=-1.50D-01 OVMax= 6.18D-02 Cycle 3 Pass 1 IDiag 1: E= -228.638853452653 Delta-E= -0.031107300271 Rises=F Damp=F DIIS: error= 8.35D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -228.638853452653 IErMin= 3 ErrMin= 8.35D-03 ErrMax= 8.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-02 BMatP= 1.47D-01 IDIUse=3 WtCom= 9.17D-01 WtEn= 8.35D-02 Coeff-Com: -0.866D-02 0.230D+00 0.779D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.793D-02 0.211D+00 0.797D+00 Gap= 0.477 Goal= None Shift= 0.000 Gap= 0.477 Goal= None Shift= 0.000 RMSDP=6.64D-04 MaxDP=1.46D-02 DE=-3.11D-02 OVMax= 3.02D-02 Cycle 4 Pass 1 IDiag 1: E= -228.642916706260 Delta-E= -0.004063253608 Rises=F Damp=F DIIS: error= 1.95D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -228.642916706260 IErMin= 4 ErrMin= 1.95D-03 ErrMax= 1.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-03 BMatP= 1.74D-02 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.95D-02 Coeff-Com: -0.137D-01 0.292D-01 0.276D+00 0.708D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.134D-01 0.287D-01 0.271D+00 0.714D+00 Gap= 0.479 Goal= None Shift= 0.000 Gap= 0.479 Goal= None Shift= 0.000 RMSDP=1.81D-04 MaxDP=3.57D-03 DE=-4.06D-03 OVMax= 5.22D-03 Cycle 5 Pass 1 IDiag 1: E= -228.643256661240 Delta-E= -0.000339954979 Rises=F Damp=F DIIS: error= 7.29D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -228.643256661240 IErMin= 5 ErrMin= 7.29D-04 ErrMax= 7.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-05 BMatP= 1.53D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.29D-03 Coeff-Com: 0.910D-03-0.194D-01-0.614D-01-0.621D-01 0.114D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.904D-03-0.193D-01-0.609D-01-0.617D-01 0.114D+01 Gap= 0.479 Goal= None Shift= 0.000 Gap= 0.479 Goal= None Shift= 0.000 RMSDP=8.62D-05 MaxDP=1.79D-03 DE=-3.40D-04 OVMax= 3.99D-03 Cycle 6 Pass 1 IDiag 1: E= -228.643301495090 Delta-E= -0.000044833851 Rises=F Damp=F DIIS: error= 2.40D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -228.643301495090 IErMin= 6 ErrMin= 2.40D-04 ErrMax= 2.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 5.09D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.40D-03 Coeff-Com: 0.102D-02-0.113D-02-0.138D-01-0.859D-01-0.144D+00 0.124D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.102D-02-0.113D-02-0.138D-01-0.857D-01-0.143D+00 0.124D+01 Gap= 0.479 Goal= None Shift= 0.000 Gap= 0.479 Goal= None Shift= 0.000 RMSDP=4.18D-05 MaxDP=7.66D-04 DE=-4.48D-05 OVMax= 2.22D-03 Cycle 7 Pass 1 IDiag 1: E= -228.643311163702 Delta-E= -0.000009668612 Rises=F Damp=F DIIS: error= 8.30D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -228.643311163702 IErMin= 7 ErrMin= 8.30D-05 ErrMax= 8.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-06 BMatP= 1.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-04 0.284D-02 0.926D-02-0.533D-02-0.172D+00 0.149D+00 Coeff-Com: 0.102D+01 Coeff: 0.257D-04 0.284D-02 0.926D-02-0.533D-02-0.172D+00 0.149D+00 Coeff: 0.102D+01 Gap= 0.479 Goal= None Shift= 0.000 Gap= 0.479 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=3.93D-04 DE=-9.67D-06 OVMax= 6.71D-04 Cycle 8 Pass 1 IDiag 1: E= -228.643312424225 Delta-E= -0.000001260522 Rises=F Damp=F DIIS: error= 3.10D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -228.643312424225 IErMin= 8 ErrMin= 3.10D-05 ErrMax= 3.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-07 BMatP= 1.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.198D-03 0.492D-03 0.340D-02 0.151D-01 0.165D-01-0.235D+00 Coeff-Com: 0.539D-01 0.115D+01 Coeff: -0.198D-03 0.492D-03 0.340D-02 0.151D-01 0.165D-01-0.235D+00 Coeff: 0.539D-01 0.115D+01 Gap= 0.479 Goal= None Shift= 0.000 Gap= 0.479 Goal= None Shift= 0.000 RMSDP=6.31D-06 MaxDP=1.53D-04 DE=-1.26D-06 OVMax= 3.28D-04 Cycle 9 Pass 1 IDiag 1: E= -228.643312570700 Delta-E= -0.000000146475 Rises=F Damp=F DIIS: error= 3.54D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -228.643312570700 IErMin= 9 ErrMin= 3.54D-06 ErrMax= 3.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-09 BMatP= 1.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.461D-04-0.177D-03-0.107D-02-0.353D-02 0.271D-03 0.541D-01 Coeff-Com: -0.214D-01-0.328D+00 0.130D+01 Coeff: 0.461D-04-0.177D-03-0.107D-02-0.353D-02 0.271D-03 0.541D-01 Coeff: -0.214D-01-0.328D+00 0.130D+01 Gap= 0.479 Goal= None Shift= 0.000 Gap= 0.479 Goal= None Shift= 0.000 RMSDP=6.39D-07 MaxDP=7.13D-06 DE=-1.46D-07 OVMax= 1.97D-05 Cycle 10 Pass 1 IDiag 1: E= -228.643312572343 Delta-E= -0.000000001643 Rises=F Damp=F DIIS: error= 6.50D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -228.643312572343 IErMin=10 ErrMin= 6.50D-07 ErrMax= 6.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 2.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.494D-05 0.265D-04 0.132D-03 0.471D-03-0.736D-03-0.610D-02 Coeff-Com: 0.727D-02 0.349D-01-0.309D+00 0.127D+01 Coeff: -0.494D-05 0.265D-04 0.132D-03 0.471D-03-0.736D-03-0.610D-02 Coeff: 0.727D-02 0.349D-01-0.309D+00 0.127D+01 Gap= 0.479 Goal= None Shift= 0.000 Gap= 0.479 Goal= None Shift= 0.000 RMSDP=1.46D-07 MaxDP=1.64D-06 DE=-1.64D-09 OVMax= 3.87D-06 Cycle 11 Pass 1 IDiag 1: E= -228.643312572432 Delta-E= -0.000000000089 Rises=F Damp=F DIIS: error= 2.10D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -228.643312572432 IErMin=11 ErrMin= 2.10D-07 ErrMax= 2.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-11 BMatP= 1.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-05 0.554D-05 0.290D-04 0.128D-03 0.201D-03-0.214D-02 Coeff-Com: 0.648D-03 0.101D-01 0.319D-02-0.356D+00 0.134D+01 Coeff: -0.157D-05 0.554D-05 0.290D-04 0.128D-03 0.201D-03-0.214D-02 Coeff: 0.648D-03 0.101D-01 0.319D-02-0.356D+00 0.134D+01 Gap= 0.479 Goal= None Shift= 0.000 Gap= 0.479 Goal= None Shift= 0.000 RMSDP=4.90D-08 MaxDP=5.70D-07 DE=-8.89D-11 OVMax= 1.18D-06 Cycle 12 Pass 1 IDiag 1: E= -228.643312572440 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 2.78D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -228.643312572440 IErMin=12 ErrMin= 2.78D-08 ErrMax= 2.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-13 BMatP= 1.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.763D-06-0.293D-05-0.173D-04-0.626D-04-0.304D-04 0.984D-03 Coeff-Com: -0.357D-03-0.567D-02 0.153D-01 0.497D-01-0.399D+00 0.134D+01 Coeff: 0.763D-06-0.293D-05-0.173D-04-0.626D-04-0.304D-04 0.984D-03 Coeff: -0.357D-03-0.567D-02 0.153D-01 0.497D-01-0.399D+00 0.134D+01 Gap= 0.479 Goal= None Shift= 0.000 Gap= 0.479 Goal= None Shift= 0.000 RMSDP=9.43D-09 MaxDP=1.24D-07 DE=-8.01D-12 OVMax= 2.34D-07 SCF Done: E(UHF) = -228.643312572 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0008 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 2.284656585801D+02 PE=-8.576673316122D+02 EE= 2.394501306809D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Nov 3 12:40:33 2020, MaxMem= 33554432 cpu: 170.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+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 1.10D-04 Largest core mixing into a valence orbital is 5.78D-05 Largest valence mixing into a core orbital is 1.10D-04 Largest core mixing into a valence orbital is 5.78D-05 Range of M.O.s used for correlation: 6 90 NBasis= 90 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 85 NOA= 13 NOB= 13 NVA= 72 NVB= 72 **** Warning!!: The largest alpha MO coefficient is 0.12405246D+02 **** Warning!!: The largest beta MO coefficient is 0.12405246D+02 Leave Link 801 at Tue Nov 3 12:40:38 2020, MaxMem= 33554432 cpu: 4.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=5 ISComp=1. Semi-Direct transformation. ModeAB= 4 MOrb= 85 LenV= 33175858 LASXX= 6811815 LTotXX= 6811815 LenRXX= 20170840 LTotAB= 13359025 MaxLAS= 9049780 LenRXY= 0 NonZer= 26982655 LenScr= 41091072 LnRSAI= 17889100 LnScr1= 27394048 LExtra= 0 Total= 106545060 MaxDsk= -1 SrtSym= T ITran= 5 DoSDTr: NPSUse= 8 JobTyp=1 Pass 1: I= 1 to 85. 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. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 85 LenV= 33175858 LASXX= 6811815 LTotXX= 6811815 LenRXX= 6811815 LTotAB= 0 MaxLAS= 9049780 LenRXY= 0 NonZer= 13623630 LenScr= 20971520 LnRSAI= 17889100 LnScr1= 27394048 LExtra= 0 Total= 73066483 MaxDsk= -1 SrtSym= T ITran= 5 DoSDTr: NPSUse= 8 JobTyp=2 Pass 1: I= 1 to 85. 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. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3282534057D-01 E2= -0.9368434399D-01 alpha-beta T2 = 0.1779933544D+00 E2= -0.5200816881D+00 beta-beta T2 = 0.3282534057D-01 E2= -0.9368434399D-01 ANorm= 0.1115187892D+01 E2 = -0.7074503761D+00 EUMP2 = -0.22935076294854D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.22864331257D+03 E(PMP2)= -0.22935076295D+03 Leave Link 804 at Tue Nov 3 13:18:23 2020, MaxMem= 33554432 cpu: 2264.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l916.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 5 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)= -0.22937113277D+03 MP4(D)= -0.17724370D-01 MP4(S)= -0.72253798D-02 MP4(R+Q)= 0.17213679D-01 Time for triples= 294.48 seconds. MP4(T)= -0.31071627D-01 E3= -0.20369818D-01 EUMP3= -0.22937113277D+03 E4(DQ)= -0.51069115D-03 UMP4(DQ)= -0.22937164346D+03 E4(SDQ)= -0.77360710D-02 UMP4(SDQ)= -0.22937886884D+03 E4(SDTQ)= -0.38807698D-01 UMP4(SDTQ)= -0.22940994046D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: E(VAR1)= -0.22922854450D+03 E(CISD,4)= -0.22922371645D+03 Largest amplitude= 6.71D-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 -228.643313 -229.350763 -229.371133 -229.409940 s+1,s+2 0.00000 0.00000 -228.643313 -229.350763 -229.371133 -229.409940 s+1 to s+3 0.00000 0.00000 -228.643313 -229.350763 -229.371133 -229.409940 s+1 to s+4 0.00000 0.00000 -228.643313 -229.350763 -229.371133 -229.409940 s+1 to s+5 0.00000 0.00000 -228.643313 s+1 to s+6 0.00000 0.00000 -228.643313 Leave Link 916 at Tue Nov 3 13:25:25 2020, MaxMem= 33554432 cpu: 420.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l915.exe) UMP5: MDV= 33554432. Frozen-core window: NFC= 5 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 MP5 === Saving the triples amplitudes on disk, using 407330976 words of disk space. Time for triples= 1062.75 seconds. Disk space used for TT scratch files : 820025856 words E5TTaaa = 0.60109498D-05 E5TTaab = -0.10449902D-02 E5TTabb = -0.10449902D-02 E5TTbbb = 0.60109498D-05 E5TT = -0.20779585D-02 E5TQ2 = 0.71958512D-02 EQQ2 = -0.47839954D-02 EMP5QQ(I) = 0.16575437299D-02 Time for triples= 1328.29 seconds. EMP5DT = 0.22928553954D-02 EMP5(ST+TQ(I)) = 0.36945262010D-02 EMP5DQ = 0.27722601951D-02 EMP5DD = -0.39944902587D-02 EMP5SS = -0.14725797437D-02 EMP5SD = 0.14506458517D-02 DEMP5 = 0.67346586568D-02 MP5 = -0.22940320581D+03 Pade Approximates from MP energies [1,0] = -0.22937173667D+03 [1,1] = -0.22932825876D+03 [2,1] = -0.22940611727D+03 Leave Link 915 at Tue Nov 3 16:11:04 2020, MaxMem= 33554432 cpu: 9937.8 (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 (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B1) (A2) Virtual (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (B2) (A2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) Beta Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B1) (A2) Virtual (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (B2) (A2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.62198 -11.28921 -11.28916 -11.23282 -11.23187 Alpha occ. eigenvalues -- -1.45745 -1.08349 -1.00360 -0.80506 -0.77930 Alpha occ. eigenvalues -- -0.73722 -0.62834 -0.60645 -0.57419 -0.56220 Alpha occ. eigenvalues -- -0.53663 -0.39441 -0.31733 Alpha virt. eigenvalues -- 0.16165 0.20280 0.22600 0.23315 0.23465 Alpha virt. eigenvalues -- 0.24091 0.33798 0.36707 0.44008 0.50354 Alpha virt. eigenvalues -- 0.57966 0.60276 0.67209 0.69493 0.70337 Alpha virt. eigenvalues -- 0.71760 0.75438 0.76229 0.76511 0.79174 Alpha virt. eigenvalues -- 0.84386 0.88442 0.91879 0.95476 0.96341 Alpha virt. eigenvalues -- 1.05922 1.07433 1.13523 1.19049 1.19089 Alpha virt. eigenvalues -- 1.21294 1.25814 1.29216 1.29940 1.31164 Alpha virt. eigenvalues -- 1.36496 1.52835 1.54398 1.56916 1.59698 Alpha virt. eigenvalues -- 1.73772 1.74381 1.74439 1.77296 1.83844 Alpha virt. eigenvalues -- 1.87276 1.95742 1.98636 2.00366 2.04892 Alpha virt. eigenvalues -- 2.07033 2.13577 2.16414 2.18806 2.19149 Alpha virt. eigenvalues -- 2.22717 2.29777 2.37935 2.51070 2.54072 Alpha virt. eigenvalues -- 2.65864 2.67189 2.82680 2.94192 2.98538 Alpha virt. eigenvalues -- 3.00135 3.24217 3.28577 3.48382 3.69593 Alpha virt. eigenvalues -- 3.77000 3.83420 Beta occ. eigenvalues -- -20.62198 -11.28921 -11.28916 -11.23282 -11.23187 Beta occ. eigenvalues -- -1.45745 -1.08349 -1.00360 -0.80506 -0.77930 Beta occ. eigenvalues -- -0.73722 -0.62834 -0.60645 -0.57419 -0.56220 Beta occ. eigenvalues -- -0.53663 -0.39441 -0.31733 Beta virt. eigenvalues -- 0.16165 0.20280 0.22600 0.23315 0.23465 Beta virt. eigenvalues -- 0.24091 0.33798 0.36707 0.44008 0.50354 Beta virt. eigenvalues -- 0.57966 0.60276 0.67209 0.69493 0.70337 Beta virt. eigenvalues -- 0.71760 0.75438 0.76229 0.76511 0.79174 Beta virt. eigenvalues -- 0.84386 0.88442 0.91879 0.95476 0.96341 Beta virt. eigenvalues -- 1.05922 1.07433 1.13523 1.19049 1.19089 Beta virt. eigenvalues -- 1.21294 1.25814 1.29216 1.29940 1.31164 Beta virt. eigenvalues -- 1.36496 1.52835 1.54398 1.56916 1.59698 Beta virt. eigenvalues -- 1.73772 1.74381 1.74439 1.77296 1.83844 Beta virt. eigenvalues -- 1.87276 1.95742 1.98636 2.00366 2.04892 Beta virt. eigenvalues -- 2.07033 2.13577 2.16414 2.18806 2.19149 Beta virt. eigenvalues -- 2.22717 2.29777 2.37935 2.51070 2.54072 Beta virt. eigenvalues -- 2.65864 2.67189 2.82680 2.94192 2.98538 Beta virt. eigenvalues -- 3.00135 3.24217 3.28577 3.48382 3.69593 Beta virt. eigenvalues -- 3.77000 3.83420 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -20.62198 -11.28921 -11.28916 -11.23282 -11.23187 1 1 C 1S 0.00003 0.70514 0.70508 -0.00925 -0.00927 2 2S 0.00028 0.01273 0.01245 -0.00049 -0.00039 3 3S 0.00253 -0.00663 -0.00224 0.00245 0.00233 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY -0.00023 -0.00053 -0.00069 -0.00003 0.00007 6 4PZ 0.00021 0.00064 0.00070 0.00010 -0.00001 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY -0.00158 0.00138 -0.00156 -0.00088 -0.00091 9 5PZ -0.00027 0.00249 -0.00056 -0.00126 -0.00079 10 6D 0 0.00005 0.00017 0.00011 -0.00007 -0.00001 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00034 0.00035 0.00021 -0.00026 -0.00033 13 6D+2 -0.00009 -0.00044 -0.00067 0.00019 0.00033 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00003 -0.70514 0.70508 -0.00925 0.00927 16 2S 0.00028 -0.01273 0.01245 -0.00049 0.00039 17 3S 0.00253 0.00663 -0.00224 0.00245 -0.00233 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00023 -0.00053 0.00069 0.00003 0.00007 20 4PZ 0.00021 -0.00064 0.00070 0.00010 0.00001 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00158 0.00138 0.00156 0.00088 -0.00091 23 5PZ -0.00027 -0.00249 -0.00056 -0.00126 0.00079 24 6D 0 0.00005 -0.00017 0.00011 -0.00007 0.00001 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 -0.00034 0.00035 -0.00021 0.00026 -0.00033 27 6D+2 -0.00009 0.00044 -0.00067 0.00019 -0.00033 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.00000 0.00895 0.00894 0.70502 0.70518 30 2S -0.00007 -0.00024 0.00008 0.01291 0.01326 31 3S -0.00099 0.00335 -0.00045 -0.00551 -0.00854 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY -0.00005 0.00003 -0.00013 -0.00001 -0.00005 34 4PZ -0.00019 -0.00004 -0.00002 -0.00001 0.00004 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY 0.00048 0.00077 0.00051 -0.00009 0.00197 37 5PZ -0.00091 0.00238 -0.00043 -0.00116 -0.00140 38 6D 0 -0.00008 -0.00015 -0.00027 0.00040 0.00044 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 -0.00001 0.00042 0.00023 -0.00021 -0.00076 41 6D+2 -0.00008 0.00017 0.00015 -0.00001 -0.00061 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S 0.00000 -0.00895 0.00894 0.70502 -0.70518 44 2S -0.00007 0.00024 0.00008 0.01291 -0.01326 45 3S -0.00099 -0.00335 -0.00045 -0.00551 0.00854 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY 0.00005 0.00003 0.00013 0.00001 -0.00005 48 4PZ -0.00019 0.00004 -0.00002 -0.00001 -0.00004 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY -0.00048 0.00077 -0.00051 0.00009 0.00197 51 5PZ -0.00091 -0.00238 -0.00043 -0.00116 0.00140 52 6D 0 -0.00008 0.00015 -0.00027 0.00040 -0.00044 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.00001 0.00042 -0.00023 0.00021 -0.00076 55 6D+2 -0.00008 -0.00017 0.00015 -0.00001 0.00061 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 O 1S 0.99718 0.00000 -0.00011 0.00002 0.00000 58 2S 0.01620 0.00000 0.00120 0.00010 0.00000 59 3S -0.00672 0.00000 -0.00308 -0.00068 0.00000 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 0.00039 0.00000 0.00000 0.00000 62 4PZ -0.00153 0.00000 -0.00025 -0.00005 0.00000 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00000 -0.00138 0.00000 0.00000 -0.00031 65 5PZ 0.00195 0.00000 0.00191 0.00036 0.00000 66 6D 0 0.00000 0.00000 -0.00019 0.00008 0.00000 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.00026 0.00000 0.00000 -0.00002 69 6D+2 0.00008 0.00000 0.00035 0.00002 0.00000 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 H 1S -0.00021 -0.00066 -0.00031 0.00021 0.00026 72 2S 0.00033 0.00004 0.00145 0.00045 0.00028 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00023 0.00044 0.00042 -0.00015 -0.00015 75 3PZ -0.00005 -0.00003 0.00010 -0.00003 -0.00007 76 7 H 1S -0.00021 0.00066 -0.00031 0.00021 -0.00026 77 2S 0.00033 -0.00004 0.00145 0.00045 -0.00028 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY -0.00023 0.00044 -0.00042 0.00015 -0.00015 80 3PZ -0.00005 0.00003 0.00010 -0.00003 0.00007 81 8 H 1S -0.00011 0.00026 0.00016 -0.00046 -0.00083 82 2S -0.00034 0.00035 -0.00011 0.00073 0.00027 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY -0.00001 -0.00015 -0.00012 0.00030 0.00036 85 3PZ -0.00001 0.00011 0.00017 -0.00022 -0.00055 86 9 H 1S -0.00011 -0.00026 0.00016 -0.00046 0.00083 87 2S -0.00034 -0.00035 -0.00011 0.00073 -0.00027 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00001 -0.00015 0.00012 -0.00030 0.00036 90 3PZ -0.00001 -0.00011 0.00017 -0.00022 0.00055 6 7 8 9 10 (A1)--O (A1)--O (B2)--O (B2)--O (A1)--O Eigenvalues -- -1.45745 -1.08349 -1.00360 -0.80506 -0.77930 1 1 C 1S -0.06871 -0.05301 -0.13036 -0.02213 -0.09619 2 2S 0.13071 0.11247 0.26265 0.04570 0.20571 3 3S 0.02705 0.04921 0.20142 0.06168 0.16245 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY -0.09376 -0.00955 -0.02309 -0.03416 0.11034 6 4PZ 0.04362 -0.13591 -0.01126 0.23103 -0.01649 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00424 0.01707 -0.03869 -0.02550 0.03349 9 5PZ 0.01158 -0.02302 -0.04270 0.03103 -0.01590 10 6D 0 -0.00265 0.00894 0.01372 -0.00626 -0.00003 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 -0.02278 0.02216 -0.00967 -0.02289 0.00982 13 6D+2 -0.01519 -0.00014 -0.00627 -0.01092 -0.00270 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S -0.06871 -0.05301 0.13036 0.02213 -0.09619 16 2S 0.13071 0.11247 -0.26265 -0.04570 0.20571 17 3S 0.02705 0.04921 -0.20142 -0.06168 0.16245 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.09376 0.00955 -0.02309 -0.03416 -0.11034 20 4PZ 0.04362 -0.13591 0.01126 -0.23103 -0.01649 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY -0.00424 -0.01707 -0.03869 -0.02550 -0.03349 23 5PZ 0.01158 -0.02302 0.04270 -0.03103 -0.01590 24 6D 0 -0.00265 0.00894 -0.01372 0.00626 -0.00003 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.02278 -0.02216 -0.00967 -0.02289 -0.00982 27 6D+2 -0.01519 -0.00014 0.00627 0.01092 -0.00270 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S -0.02347 -0.13320 -0.06842 0.09391 0.05316 30 2S 0.04895 0.25748 0.13462 -0.18518 -0.10820 31 3S 0.03185 0.16691 0.05396 -0.19649 -0.10139 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY -0.01096 -0.06705 0.07152 -0.11595 0.12505 34 4PZ 0.03543 0.05821 0.07928 -0.00353 0.16317 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY -0.00487 -0.02460 0.00865 -0.02615 0.04326 37 5PZ 0.01526 0.02242 0.00926 -0.03411 0.04193 38 6D 0 0.00626 -0.00028 0.01726 -0.00816 0.01152 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00048 0.00286 0.00729 -0.00407 0.00549 41 6D+2 -0.00041 -0.01542 0.00638 -0.00160 0.01132 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S -0.02347 -0.13320 0.06842 -0.09391 0.05316 44 2S 0.04895 0.25748 -0.13462 0.18518 -0.10820 45 3S 0.03185 0.16691 -0.05396 0.19649 -0.10139 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY 0.01096 0.06705 0.07152 -0.11595 -0.12505 48 4PZ 0.03543 0.05821 -0.07928 0.00353 0.16317 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY 0.00487 0.02460 0.00865 -0.02615 -0.04326 51 5PZ 0.01526 0.02242 -0.00926 0.03411 0.04193 52 6D 0 0.00626 -0.00028 -0.01726 0.00816 0.01152 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 -0.00048 -0.00286 0.00729 -0.00407 -0.00549 55 6D+2 -0.00041 -0.01542 -0.00638 0.00160 0.01132 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 O 1S -0.19285 0.07573 0.00000 0.00000 0.05614 58 2S 0.40248 -0.16867 0.00000 0.00000 -0.12923 59 3S 0.41751 -0.18509 0.00000 0.00000 -0.17484 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 0.00000 0.22827 0.29921 0.00000 62 4PZ -0.09505 -0.05959 0.00000 0.00000 -0.10214 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00000 0.00000 0.11322 0.16249 0.00000 65 5PZ -0.04534 -0.03523 0.00000 0.00000 -0.07315 66 6D 0 0.00429 0.00538 0.00000 0.00000 0.00179 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.00000 -0.01940 -0.01494 0.00000 69 6D+2 -0.00946 0.00097 0.00000 0.00000 -0.00434 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 H 1S 0.02500 0.01414 0.12454 0.07929 0.19091 72 2S -0.00484 -0.00742 0.03030 0.02714 0.03696 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY -0.00806 -0.00008 -0.01525 -0.00922 -0.01660 75 3PZ 0.00025 -0.00313 -0.00758 0.00074 -0.00960 76 7 H 1S 0.02500 0.01414 -0.12454 -0.07929 0.19091 77 2S -0.00484 -0.00742 -0.03030 -0.02714 0.03696 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00806 0.00008 -0.01525 -0.00922 0.01660 80 3PZ 0.00025 -0.00313 0.00758 -0.00074 -0.00960 81 8 H 1S 0.00537 0.08102 0.05900 -0.16263 -0.10515 82 2S 0.00364 0.00824 0.00701 -0.03893 -0.02525 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY -0.00014 -0.00907 -0.00221 0.01028 0.00938 85 3PZ 0.00133 0.00936 0.00920 -0.01535 -0.00623 86 9 H 1S 0.00537 0.08102 -0.05900 0.16263 -0.10515 87 2S 0.00364 0.00824 -0.00701 0.03893 -0.02525 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00014 0.00907 -0.00221 0.01028 -0.00938 90 3PZ 0.00133 0.00936 -0.00920 0.01535 -0.00623 11 12 13 14 15 (A1)--O (B1)--O (B2)--O (B2)--O (A1)--O Eigenvalues -- -0.73722 -0.62834 -0.60645 -0.57419 -0.56220 1 1 C 1S -0.01205 0.00000 0.02641 -0.03124 0.00806 2 2S 0.01791 0.00000 -0.04952 0.07744 -0.01916 3 3S 0.05630 0.00000 -0.07783 0.09349 -0.01670 4 4PX 0.00000 0.19556 0.00000 0.00000 0.00000 5 4PY 0.20506 0.00000 -0.27796 -0.14575 0.09122 6 4PZ 0.08107 0.00000 0.04351 -0.21864 -0.05549 7 5PX 0.00000 0.10062 0.00000 0.00000 0.00000 8 5PY 0.04367 0.00000 -0.09110 -0.06647 0.01419 9 5PZ 0.02545 0.00000 0.02270 -0.08060 0.01960 10 6D 0 0.01416 0.00000 0.01319 0.00592 0.01240 11 6D+1 0.00000 0.00738 0.00000 0.00000 0.00000 12 6D-1 -0.00020 0.00000 -0.04082 0.00649 0.02597 13 6D+2 0.01617 0.00000 -0.00011 0.00483 0.01252 14 6D-2 0.00000 -0.02810 0.00000 0.00000 0.00000 15 2 C 1S -0.01205 0.00000 -0.02641 0.03124 0.00806 16 2S 0.01791 0.00000 0.04952 -0.07744 -0.01916 17 3S 0.05630 0.00000 0.07783 -0.09349 -0.01670 18 4PX 0.00000 0.19556 0.00000 0.00000 0.00000 19 4PY -0.20506 0.00000 -0.27796 -0.14575 -0.09122 20 4PZ 0.08107 0.00000 -0.04351 0.21864 -0.05549 21 5PX 0.00000 0.10062 0.00000 0.00000 0.00000 22 5PY -0.04367 0.00000 -0.09110 -0.06647 -0.01419 23 5PZ 0.02545 0.00000 -0.02270 0.08060 0.01960 24 6D 0 0.01416 0.00000 -0.01319 -0.00592 0.01240 25 6D+1 0.00000 0.00738 0.00000 0.00000 0.00000 26 6D-1 0.00020 0.00000 -0.04082 0.00649 -0.02597 27 6D+2 0.01617 0.00000 0.00011 -0.00483 0.01252 28 6D-2 0.00000 0.02810 0.00000 0.00000 0.00000 29 3 C 1S -0.02657 0.00000 -0.03282 0.00422 -0.01923 30 2S 0.04569 0.00000 0.06927 -0.00040 0.04408 31 3S 0.05736 0.00000 0.10801 -0.04642 0.06635 32 4PX 0.00000 0.11053 0.00000 0.00000 0.00000 33 4PY 0.08832 0.00000 0.02881 -0.04289 -0.25908 34 4PZ -0.16385 0.00000 -0.07028 0.28885 0.13754 35 5PX 0.00000 0.05161 0.00000 0.00000 0.00000 36 5PY 0.02810 0.00000 -0.00553 -0.01104 -0.08567 37 5PZ -0.05281 0.00000 -0.01100 0.08308 0.05785 38 6D 0 -0.00396 0.00000 0.00954 0.00963 -0.01188 39 6D+1 0.00000 0.01254 0.00000 0.00000 0.00000 40 6D-1 0.00568 0.00000 -0.02225 0.02649 0.00260 41 6D+2 -0.00164 0.00000 0.00569 0.00716 -0.01083 42 6D-2 0.00000 -0.00334 0.00000 0.00000 0.00000 43 4 C 1S -0.02657 0.00000 0.03282 -0.00422 -0.01923 44 2S 0.04569 0.00000 -0.06927 0.00040 0.04408 45 3S 0.05736 0.00000 -0.10801 0.04642 0.06635 46 4PX 0.00000 0.11053 0.00000 0.00000 0.00000 47 4PY -0.08832 0.00000 0.02881 -0.04289 0.25908 48 4PZ -0.16385 0.00000 0.07028 -0.28885 0.13754 49 5PX 0.00000 0.05161 0.00000 0.00000 0.00000 50 5PY -0.02810 0.00000 -0.00553 -0.01104 0.08567 51 5PZ -0.05281 0.00000 0.01100 -0.08308 0.05785 52 6D 0 -0.00396 0.00000 -0.00954 -0.00963 -0.01188 53 6D+1 0.00000 0.01254 0.00000 0.00000 0.00000 54 6D-1 -0.00568 0.00000 -0.02225 0.02649 -0.00260 55 6D+2 -0.00164 0.00000 -0.00569 -0.00716 -0.01083 56 6D-2 0.00000 0.00334 0.00000 0.00000 0.00000 57 5 O 1S -0.02925 0.00000 0.00000 0.00000 -0.02078 58 2S 0.06918 0.00000 0.00000 0.00000 0.05069 59 3S 0.10091 0.00000 0.00000 0.00000 0.07621 60 4PX 0.00000 0.49482 0.00000 0.00000 0.00000 61 4PY 0.00000 0.00000 0.33667 -0.02139 0.00000 62 4PZ 0.28121 0.00000 0.00000 0.00000 0.40442 63 5PX 0.00000 0.33570 0.00000 0.00000 0.00000 64 5PY 0.00000 0.00000 0.18834 -0.02235 0.00000 65 5PZ 0.17798 0.00000 0.00000 0.00000 0.28452 66 6D 0 -0.01589 0.00000 0.00000 0.00000 -0.01244 67 6D+1 0.00000 -0.02149 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.00000 -0.01792 -0.00620 0.00000 69 6D+2 -0.00160 0.00000 0.00000 0.00000 0.00221 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 H 1S 0.17108 0.00000 -0.23579 -0.14196 0.03862 72 2S 0.04594 0.00000 -0.08264 -0.04798 0.02536 73 3PX 0.00000 0.00775 0.00000 0.00000 0.00000 74 3PY -0.01389 0.00000 0.01113 0.00954 0.00124 75 3PZ -0.01064 0.00000 0.01013 0.00070 -0.00657 76 7 H 1S 0.17108 0.00000 0.23579 0.14196 0.03862 77 2S 0.04594 0.00000 0.08264 0.04798 0.02536 78 3PX 0.00000 0.00775 0.00000 0.00000 0.00000 79 3PY 0.01389 0.00000 0.01113 0.00954 -0.00124 80 3PZ -0.01064 0.00000 -0.01013 -0.00070 -0.00657 81 8 H 1S 0.16272 0.00000 0.11640 -0.23461 -0.21248 82 2S 0.03704 0.00000 0.05184 -0.09984 -0.08592 83 3PX 0.00000 0.00385 0.00000 0.00000 0.00000 84 3PY -0.00935 0.00000 -0.00334 0.01282 0.00566 85 3PZ 0.01166 0.00000 0.00581 -0.00732 -0.01416 86 9 H 1S 0.16272 0.00000 -0.11640 0.23461 -0.21248 87 2S 0.03704 0.00000 -0.05184 0.09984 -0.08592 88 3PX 0.00000 0.00385 0.00000 0.00000 0.00000 89 3PY 0.00935 0.00000 -0.00334 0.01282 -0.00566 90 3PZ 0.01166 0.00000 -0.00581 0.00732 -0.01416 16 17 18 19 20 (A1)--O (B1)--O (A2)--O (B1)--V (A1)--V Eigenvalues -- -0.53663 -0.39441 -0.31733 0.16165 0.20280 1 1 C 1S 0.00609 0.00000 0.00000 0.00000 0.04087 2 2S -0.01472 0.00000 0.00000 0.00000 -0.04352 3 3S -0.00378 0.00000 0.00000 0.00000 -0.77937 4 4PX 0.00000 -0.11307 0.35105 0.31847 0.00000 5 4PY -0.03935 0.00000 0.00000 0.00000 -0.10374 6 4PZ -0.25140 0.00000 0.00000 0.00000 -0.04641 7 5PX 0.00000 -0.05874 0.28996 0.55382 0.00000 8 5PY -0.05250 0.00000 0.00000 0.00000 -0.31544 9 5PZ -0.06841 0.00000 0.00000 0.00000 -0.20766 10 6D 0 0.02205 0.00000 0.00000 0.00000 -0.00517 11 6D+1 0.00000 0.03500 -0.01412 -0.00074 0.00000 12 6D-1 -0.00686 0.00000 0.00000 0.00000 0.00047 13 6D+2 0.01600 0.00000 0.00000 0.00000 0.00177 14 6D-2 0.00000 -0.00591 -0.00835 0.01718 0.00000 15 2 C 1S 0.00609 0.00000 0.00000 0.00000 0.04087 16 2S -0.01472 0.00000 0.00000 0.00000 -0.04352 17 3S -0.00378 0.00000 0.00000 0.00000 -0.77937 18 4PX 0.00000 -0.11307 -0.35105 0.31847 0.00000 19 4PY 0.03935 0.00000 0.00000 0.00000 0.10374 20 4PZ -0.25140 0.00000 0.00000 0.00000 -0.04641 21 5PX 0.00000 -0.05874 -0.28996 0.55382 0.00000 22 5PY 0.05250 0.00000 0.00000 0.00000 0.31544 23 5PZ -0.06841 0.00000 0.00000 0.00000 -0.20766 24 6D 0 0.02205 0.00000 0.00000 0.00000 -0.00517 25 6D+1 0.00000 0.03500 0.01412 -0.00074 0.00000 26 6D-1 0.00686 0.00000 0.00000 0.00000 -0.00047 27 6D+2 0.01600 0.00000 0.00000 0.00000 0.00177 28 6D-2 0.00000 0.00591 -0.00835 -0.01718 0.00000 29 3 C 1S -0.00423 0.00000 0.00000 0.00000 0.03676 30 2S 0.00385 0.00000 0.00000 0.00000 -0.02934 31 3S 0.01341 0.00000 0.00000 0.00000 -0.84319 32 4PX 0.00000 -0.31912 0.22651 -0.17541 0.00000 33 4PY 0.27689 0.00000 0.00000 0.00000 -0.07153 34 4PZ 0.15955 0.00000 0.00000 0.00000 0.11622 35 5PX 0.00000 -0.23414 0.19784 -0.34321 0.00000 36 5PY 0.13421 0.00000 0.00000 0.00000 -0.27152 37 5PZ 0.05639 0.00000 0.00000 0.00000 0.37755 38 6D 0 0.01694 0.00000 0.00000 0.00000 -0.00056 39 6D+1 0.00000 -0.01450 0.02503 0.02687 0.00000 40 6D-1 -0.00289 0.00000 0.00000 0.00000 -0.00319 41 6D+2 0.01028 0.00000 0.00000 0.00000 0.00362 42 6D-2 0.00000 0.01655 0.01981 0.02477 0.00000 43 4 C 1S -0.00423 0.00000 0.00000 0.00000 0.03676 44 2S 0.00385 0.00000 0.00000 0.00000 -0.02934 45 3S 0.01341 0.00000 0.00000 0.00000 -0.84319 46 4PX 0.00000 -0.31912 -0.22651 -0.17541 0.00000 47 4PY -0.27689 0.00000 0.00000 0.00000 0.07153 48 4PZ 0.15955 0.00000 0.00000 0.00000 0.11622 49 5PX 0.00000 -0.23414 -0.19784 -0.34321 0.00000 50 5PY -0.13421 0.00000 0.00000 0.00000 0.27152 51 5PZ 0.05639 0.00000 0.00000 0.00000 0.37755 52 6D 0 0.01694 0.00000 0.00000 0.00000 -0.00056 53 6D+1 0.00000 -0.01450 -0.02503 0.02687 0.00000 54 6D-1 0.00289 0.00000 0.00000 0.00000 0.00319 55 6D+2 0.01028 0.00000 0.00000 0.00000 0.00362 56 6D-2 0.00000 -0.01655 0.01981 -0.02477 0.00000 57 5 O 1S -0.03647 0.00000 0.00000 0.00000 0.00413 58 2S 0.08658 0.00000 0.00000 0.00000 -0.01197 59 3S 0.12735 0.00000 0.00000 0.00000 -0.01684 60 4PX 0.00000 0.33640 0.00000 -0.27917 0.00000 61 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 4PZ 0.28230 0.00000 0.00000 0.00000 0.02728 63 5PX 0.00000 0.28789 0.00000 -0.39556 0.00000 64 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 5PZ 0.21842 0.00000 0.00000 0.00000 0.08751 66 6D 0 -0.00143 0.00000 0.00000 0.00000 0.00545 67 6D+1 0.00000 -0.00585 0.00000 -0.00380 0.00000 68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 69 6D+2 0.00895 0.00000 0.00000 0.00000 0.00528 70 6D-2 0.00000 0.00000 0.01775 0.00000 0.00000 71 6 H 1S -0.15524 0.00000 0.00000 0.00000 0.01292 72 2S -0.05037 0.00000 0.00000 0.00000 1.00155 73 3PX 0.00000 -0.00530 0.01369 0.02133 0.00000 74 3PY 0.00994 0.00000 0.00000 0.00000 -0.01127 75 3PZ -0.00182 0.00000 0.00000 0.00000 -0.00333 76 7 H 1S -0.15524 0.00000 0.00000 0.00000 0.01292 77 2S -0.05037 0.00000 0.00000 0.00000 1.00155 78 3PX 0.00000 -0.00530 -0.01369 0.02133 0.00000 79 3PY -0.00994 0.00000 0.00000 0.00000 0.01127 80 3PZ -0.00182 0.00000 0.00000 0.00000 -0.00333 81 8 H 1S 0.04169 0.00000 0.00000 0.00000 0.01666 82 2S 0.01148 0.00000 0.00000 0.00000 1.12485 83 3PX 0.00000 -0.01261 0.00867 -0.01146 0.00000 84 3PY 0.00481 0.00000 0.00000 0.00000 -0.00739 85 3PZ 0.00712 0.00000 0.00000 0.00000 0.01200 86 9 H 1S 0.04169 0.00000 0.00000 0.00000 0.01666 87 2S 0.01148 0.00000 0.00000 0.00000 1.12485 88 3PX 0.00000 -0.01261 -0.00867 -0.01146 0.00000 89 3PY -0.00481 0.00000 0.00000 0.00000 0.00739 90 3PZ 0.00712 0.00000 0.00000 0.00000 0.01200 21 22 23 24 25 (B2)--V (A1)--V (A2)--V (B2)--V (A1)--V Eigenvalues -- 0.22600 0.23315 0.23465 0.24091 0.33798 1 1 C 1S 0.03961 0.05360 0.00000 -0.01950 0.02349 2 2S -0.06992 -0.07122 0.00000 0.07679 -0.04609 3 3S -0.78652 -0.74120 0.00000 -0.64918 0.18807 4 4PX 0.00000 0.00000 -0.21869 0.00000 0.00000 5 4PY -0.14523 -0.06468 0.00000 0.02602 0.15125 6 4PZ -0.07277 -0.05484 0.00000 0.00612 -0.14466 7 5PX 0.00000 0.00000 -0.53614 0.00000 0.00000 8 5PY -0.99558 -0.68174 0.00000 0.92438 0.56460 9 5PZ -0.52909 -0.39625 0.00000 0.38365 -1.01614 10 6D 0 0.00826 -0.00031 0.00000 -0.02042 0.00150 11 6D+1 0.00000 0.00000 -0.03548 0.00000 0.00000 12 6D-1 -0.00964 -0.01715 0.00000 -0.00493 0.00472 13 6D+2 0.00403 -0.00187 0.00000 0.01061 -0.01491 14 6D-2 0.00000 0.00000 0.00140 0.00000 0.00000 15 2 C 1S -0.03961 0.05360 0.00000 0.01950 0.02349 16 2S 0.06992 -0.07122 0.00000 -0.07679 -0.04609 17 3S 0.78652 -0.74120 0.00000 0.64918 0.18807 18 4PX 0.00000 0.00000 0.21869 0.00000 0.00000 19 4PY -0.14523 0.06468 0.00000 0.02602 -0.15125 20 4PZ 0.07277 -0.05484 0.00000 -0.00612 -0.14466 21 5PX 0.00000 0.00000 0.53614 0.00000 0.00000 22 5PY -0.99558 0.68174 0.00000 0.92438 -0.56460 23 5PZ 0.52909 -0.39625 0.00000 -0.38365 -1.01614 24 6D 0 -0.00826 -0.00031 0.00000 0.02042 0.00150 25 6D+1 0.00000 0.00000 0.03548 0.00000 0.00000 26 6D-1 -0.00964 0.01715 0.00000 -0.00493 -0.00472 27 6D+2 -0.00403 -0.00187 0.00000 -0.01061 -0.01491 28 6D-2 0.00000 0.00000 0.00140 0.00000 0.00000 29 3 C 1S 0.01342 -0.03455 0.00000 0.05537 0.01173 30 2S 0.01404 0.05556 0.00000 -0.14239 0.02470 31 3S -0.93673 0.61402 0.00000 0.33847 -0.93064 32 4PX 0.00000 0.00000 0.31637 0.00000 0.00000 33 4PY -0.03266 0.06846 0.00000 -0.04234 -0.08340 34 4PZ 0.07134 -0.06760 0.00000 0.08925 -0.04462 35 5PX 0.00000 0.00000 0.81051 0.00000 0.00000 36 5PY 0.11608 0.52853 0.00000 -1.04500 -0.40565 37 5PZ 0.16315 -0.53108 0.00000 1.51945 -0.24128 38 6D 0 -0.00127 -0.00202 0.00000 0.00278 -0.02457 39 6D+1 0.00000 0.00000 -0.00886 0.00000 0.00000 40 6D-1 0.00758 -0.00903 0.00000 0.01009 0.02904 41 6D+2 0.01051 -0.00522 0.00000 -0.01984 -0.00871 42 6D-2 0.00000 0.00000 0.01675 0.00000 0.00000 43 4 C 1S -0.01342 -0.03455 0.00000 -0.05537 0.01173 44 2S -0.01404 0.05556 0.00000 0.14239 0.02470 45 3S 0.93673 0.61402 0.00000 -0.33847 -0.93064 46 4PX 0.00000 0.00000 -0.31637 0.00000 0.00000 47 4PY -0.03266 -0.06846 0.00000 -0.04234 0.08340 48 4PZ -0.07134 -0.06760 0.00000 -0.08925 -0.04462 49 5PX 0.00000 0.00000 -0.81051 0.00000 0.00000 50 5PY 0.11608 -0.52853 0.00000 -1.04500 0.40565 51 5PZ -0.16315 -0.53108 0.00000 -1.51945 -0.24128 52 6D 0 0.00127 -0.00202 0.00000 -0.00278 -0.02457 53 6D+1 0.00000 0.00000 0.00886 0.00000 0.00000 54 6D-1 0.00758 0.00903 0.00000 0.01009 -0.02904 55 6D+2 -0.01051 -0.00522 0.00000 0.01984 -0.00871 56 6D-2 0.00000 0.00000 0.01675 0.00000 0.00000 57 5 O 1S 0.00000 -0.01647 0.00000 0.00000 -0.10938 58 2S 0.00000 0.05453 0.00000 0.00000 0.12865 59 3S 0.00000 -0.00966 0.00000 0.00000 1.44721 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.03368 0.00000 0.00000 -0.01407 0.00000 62 4PZ 0.00000 -0.08554 0.00000 0.00000 -0.10858 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY 0.07069 0.00000 0.00000 0.13329 0.00000 65 5PZ 0.00000 -0.02530 0.00000 0.00000 -0.28078 66 6D 0 0.00000 0.00541 0.00000 0.00000 0.00761 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00115 0.00000 0.00000 -0.00827 0.00000 69 6D+2 0.00000 0.00561 0.00000 0.00000 0.00108 70 6D-2 0.00000 0.00000 -0.01937 0.00000 0.00000 71 6 H 1S -0.00353 0.02659 0.00000 -0.03447 0.04263 72 2S 1.74849 1.37029 0.00000 -0.85784 -0.01679 73 3PX 0.00000 0.00000 -0.01684 0.00000 0.00000 74 3PY -0.01892 -0.01271 0.00000 -0.00284 0.01697 75 3PZ -0.00935 -0.00852 0.00000 -0.00243 -0.01835 76 7 H 1S 0.00353 0.02659 0.00000 0.03447 0.04263 77 2S -1.74849 1.37029 0.00000 0.85784 -0.01679 78 3PX 0.00000 0.00000 0.01684 0.00000 0.00000 79 3PY -0.01892 0.01271 0.00000 -0.00284 -0.01697 80 3PZ 0.00935 -0.00852 0.00000 0.00243 -0.01835 81 8 H 1S -0.01296 -0.00234 0.00000 0.02568 -0.12323 82 2S 0.52424 -1.22386 0.00000 2.01460 0.20922 83 3PX 0.00000 0.00000 0.02220 0.00000 0.00000 84 3PY -0.01017 0.01271 0.00000 -0.00364 -0.00842 85 3PZ 0.01030 -0.01045 0.00000 0.00940 0.01532 86 9 H 1S 0.01296 -0.00234 0.00000 -0.02568 -0.12323 87 2S -0.52424 -1.22386 0.00000 -2.01460 0.20922 88 3PX 0.00000 0.00000 -0.02220 0.00000 0.00000 89 3PY -0.01017 -0.01271 0.00000 -0.00364 0.00842 90 3PZ -0.01030 -0.01045 0.00000 -0.00940 0.01532 26 27 28 29 30 (B2)--V (A1)--V (B2)--V (A1)--V (B2)--V Eigenvalues -- 0.36707 0.44008 0.50354 0.57966 0.60276 1 1 C 1S -0.03922 -0.06481 0.05330 -0.01981 0.09289 2 2S 0.09151 -0.00475 -0.07487 -0.22615 -0.01410 3 3S 0.42944 2.34625 -2.71076 -0.06249 -2.62958 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY -0.13360 -0.03352 0.10119 0.07577 0.11046 6 4PZ 0.02327 -0.16867 -0.02685 0.20576 -0.16310 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY -0.24374 -1.09649 0.39244 -0.16898 2.21260 9 5PZ 0.53838 -1.33012 2.89574 0.12006 0.43936 10 6D 0 -0.00881 0.02358 -0.00303 -0.01836 0.02452 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.02766 -0.03478 -0.05367 -0.12187 0.01338 13 6D+2 -0.00337 0.00429 0.00871 0.10612 -0.03342 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.03922 -0.06481 -0.05330 -0.01981 -0.09289 16 2S -0.09151 -0.00475 0.07487 -0.22615 0.01410 17 3S -0.42944 2.34625 2.71076 -0.06249 2.62958 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY -0.13360 0.03352 0.10119 -0.07577 0.11046 20 4PZ -0.02327 -0.16867 0.02685 0.20576 0.16310 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY -0.24374 1.09649 0.39244 0.16898 2.21260 23 5PZ -0.53838 -1.33012 -2.89574 0.12006 -0.43936 24 6D 0 0.00881 0.02358 0.00303 -0.01836 -0.02452 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.02766 0.03478 -0.05367 0.12187 0.01338 27 6D+2 0.00337 0.00429 -0.00871 0.10612 0.03342 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S -0.05286 0.05498 -0.03713 -0.01755 -0.09640 30 2S 0.02046 -0.06861 -0.04143 -0.22418 0.10290 31 3S 1.96320 -2.02912 2.68005 0.47455 4.34615 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY -0.16906 0.10750 0.14367 -0.08024 -0.01808 34 4PZ 0.01254 -0.05256 0.13140 -0.20586 0.07345 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY -1.69901 -0.36650 1.01072 0.31450 -2.86941 37 5PZ 0.18878 -1.75307 2.81063 0.42556 1.59324 38 6D 0 0.02166 -0.01934 0.02881 -0.07354 -0.00866 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 -0.01505 0.03407 0.02217 0.11517 0.02533 41 6D+2 -0.01324 0.04593 -0.02756 0.05494 -0.04113 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S 0.05286 0.05498 0.03713 -0.01755 0.09640 44 2S -0.02046 -0.06861 0.04143 -0.22418 -0.10290 45 3S -1.96320 -2.02912 -2.68005 0.47455 -4.34615 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY -0.16906 -0.10750 0.14367 0.08024 -0.01808 48 4PZ -0.01254 -0.05256 -0.13140 -0.20586 -0.07345 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY -1.69901 0.36650 1.01072 -0.31450 -2.86941 51 5PZ -0.18878 -1.75307 -2.81063 0.42556 -1.59324 52 6D 0 -0.02166 -0.01934 -0.02881 -0.07354 0.00866 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 -0.01505 -0.03407 0.02217 -0.11517 0.02533 55 6D+2 0.01324 0.04593 0.02756 0.05494 0.04113 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 O 1S 0.00000 0.03971 0.00000 0.02816 0.00000 58 2S 0.00000 0.01808 0.00000 -0.02061 0.00000 59 3S 0.00000 -0.90068 0.00000 -0.46360 0.00000 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY -0.26332 0.00000 -0.04765 0.00000 0.33774 62 4PZ 0.00000 0.06031 0.00000 -0.09644 0.00000 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY -0.60222 0.00000 -0.50573 0.00000 1.00608 65 5PZ 0.00000 0.51628 0.00000 0.15909 0.00000 66 6D 0 0.00000 -0.00342 0.00000 -0.02342 0.00000 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 -0.00212 0.00000 0.04706 0.00000 0.01261 69 6D+2 0.00000 0.01986 0.00000 0.00875 0.00000 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 H 1S 0.09145 -0.10440 -0.05544 -0.36229 0.22974 72 2S -0.07602 0.76937 -0.71756 0.24125 -0.85820 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00186 -0.00851 -0.01568 -0.07505 0.03289 75 3PZ 0.01821 -0.00324 -0.00189 -0.04656 0.01471 76 7 H 1S -0.09145 -0.10440 0.05544 -0.36229 -0.22974 77 2S 0.07602 0.76937 0.71756 0.24125 0.85820 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00186 0.00851 -0.01568 0.07505 0.03289 80 3PZ -0.01821 -0.00324 0.00189 -0.04656 -0.01471 81 8 H 1S 0.05431 -0.10754 -0.05205 -0.32764 -0.10910 82 2S 0.64311 -0.52418 0.63271 0.29919 1.23861 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY -0.00451 -0.03505 0.00036 -0.02785 -0.01587 85 3PZ -0.01977 0.00305 -0.00712 0.06961 0.01251 86 9 H 1S -0.05431 -0.10754 0.05205 -0.32764 0.10910 87 2S -0.64311 -0.52418 -0.63271 0.29919 -1.23861 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY -0.00451 0.03505 0.00036 0.02785 -0.01587 90 3PZ 0.01977 0.00305 0.00712 0.06961 -0.01251 31 32 33 34 35 (B1)--V (A1)--V (B2)--V (A2)--V (B2)--V Eigenvalues -- 0.67209 0.69493 0.70337 0.71760 0.75438 1 1 C 1S 0.00000 -0.05499 -0.01088 0.00000 -0.04150 2 2S 0.00000 -0.05676 -0.25961 0.00000 -0.14283 3 3S 0.00000 1.23970 -0.72493 0.00000 1.25346 4 4PX -0.52328 0.00000 0.00000 -0.57703 0.00000 5 4PY 0.00000 0.02651 0.05970 0.00000 0.46944 6 4PZ 0.00000 0.04058 0.26443 0.00000 -0.32846 7 5PX 0.52393 0.00000 0.00000 0.68135 0.00000 8 5PY 0.00000 -0.70711 0.36922 0.00000 -0.89112 9 5PZ 0.00000 -1.09378 0.20520 0.00000 -0.41097 10 6D 0 0.00000 -0.09150 -0.04209 0.00000 0.02336 11 6D+1 0.05888 0.00000 0.00000 0.04849 0.00000 12 6D-1 0.00000 0.04047 -0.01441 0.00000 -0.15637 13 6D+2 0.00000 0.00993 0.07852 0.00000 0.04560 14 6D-2 0.04342 0.00000 0.00000 0.06996 0.00000 15 2 C 1S 0.00000 -0.05499 0.01088 0.00000 0.04150 16 2S 0.00000 -0.05676 0.25961 0.00000 0.14283 17 3S 0.00000 1.23970 0.72493 0.00000 -1.25346 18 4PX -0.52328 0.00000 0.00000 0.57703 0.00000 19 4PY 0.00000 -0.02651 0.05970 0.00000 0.46944 20 4PZ 0.00000 0.04058 -0.26443 0.00000 0.32846 21 5PX 0.52393 0.00000 0.00000 -0.68135 0.00000 22 5PY 0.00000 0.70711 0.36922 0.00000 -0.89112 23 5PZ 0.00000 -1.09378 -0.20520 0.00000 0.41097 24 6D 0 0.00000 -0.09150 0.04209 0.00000 -0.02336 25 6D+1 0.05888 0.00000 0.00000 -0.04849 0.00000 26 6D-1 0.00000 -0.04047 -0.01441 0.00000 -0.15637 27 6D+2 0.00000 0.00993 -0.07852 0.00000 -0.04560 28 6D-2 -0.04342 0.00000 0.00000 0.06996 0.00000 29 3 C 1S 0.00000 0.06213 -0.08756 0.00000 0.02067 30 2S 0.00000 -0.01243 -0.03337 0.00000 -0.14808 31 3S 0.00000 -1.10790 1.70928 0.00000 0.16349 32 4PX -0.41564 0.00000 0.00000 -0.34103 0.00000 33 4PY 0.00000 -0.39117 -0.23386 0.00000 0.05895 34 4PZ 0.00000 -0.19525 -0.31034 0.00000 -0.09063 35 5PX 0.28159 0.00000 0.00000 0.40605 0.00000 36 5PY 0.00000 0.39824 -0.69600 0.00000 -1.13346 37 5PZ 0.00000 -0.70321 1.36813 0.00000 -0.81551 38 6D 0 0.00000 0.05067 -0.02622 0.00000 -0.02035 39 6D+1 -0.08899 0.00000 0.00000 -0.08726 0.00000 40 6D-1 0.00000 -0.08273 0.03176 0.00000 0.04931 41 6D+2 0.00000 -0.07229 0.11605 0.00000 -0.08506 42 6D-2 0.04104 0.00000 0.00000 -0.02973 0.00000 43 4 C 1S 0.00000 0.06213 0.08756 0.00000 -0.02067 44 2S 0.00000 -0.01243 0.03337 0.00000 0.14808 45 3S 0.00000 -1.10790 -1.70928 0.00000 -0.16349 46 4PX -0.41564 0.00000 0.00000 0.34103 0.00000 47 4PY 0.00000 0.39117 -0.23386 0.00000 0.05895 48 4PZ 0.00000 -0.19525 0.31034 0.00000 0.09063 49 5PX 0.28159 0.00000 0.00000 -0.40605 0.00000 50 5PY 0.00000 -0.39824 -0.69600 0.00000 -1.13346 51 5PZ 0.00000 -0.70321 -1.36813 0.00000 0.81551 52 6D 0 0.00000 0.05067 0.02622 0.00000 0.02035 53 6D+1 -0.08899 0.00000 0.00000 0.08726 0.00000 54 6D-1 0.00000 0.08273 0.03176 0.00000 0.04931 55 6D+2 0.00000 -0.07229 -0.11605 0.00000 0.08506 56 6D-2 -0.04104 0.00000 0.00000 -0.02973 0.00000 57 5 O 1S 0.00000 0.02037 0.00000 0.00000 0.00000 58 2S 0.00000 -0.08371 0.00000 0.00000 0.00000 59 3S 0.00000 -0.21015 0.00000 0.00000 0.00000 60 4PX -0.02324 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 0.00000 -0.09082 0.00000 0.17829 62 4PZ 0.00000 0.18426 0.00000 0.00000 0.00000 63 5PX -0.17172 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00000 0.00000 0.05431 0.00000 -0.08028 65 5PZ 0.00000 0.29265 0.00000 0.00000 0.00000 66 6D 0 0.00000 0.00316 0.00000 0.00000 0.00000 67 6D+1 0.01786 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.00000 -0.00225 0.00000 0.06849 69 6D+2 0.00000 0.00755 0.00000 0.00000 0.00000 70 6D-2 0.00000 0.00000 0.00000 -0.01687 0.00000 71 6 H 1S 0.00000 -0.10031 -0.25464 0.00000 -0.37387 72 2S 0.00000 0.46211 -0.04681 0.00000 0.78079 73 3PX -0.02310 0.00000 0.00000 0.00321 0.00000 74 3PY 0.00000 0.00358 -0.04822 0.00000 -0.08240 75 3PZ 0.00000 -0.04867 -0.02186 0.00000 -0.08235 76 7 H 1S 0.00000 -0.10031 0.25464 0.00000 0.37387 77 2S 0.00000 0.46211 0.04681 0.00000 -0.78079 78 3PX -0.02310 0.00000 0.00000 -0.00321 0.00000 79 3PY 0.00000 -0.00358 -0.04822 0.00000 -0.08240 80 3PZ 0.00000 -0.04867 0.02186 0.00000 0.08235 81 8 H 1S 0.00000 0.42195 -0.40478 0.00000 0.02650 82 2S 0.00000 -0.68698 0.84669 0.00000 0.11302 83 3PX -0.01080 0.00000 0.00000 0.00574 0.00000 84 3PY 0.00000 0.05421 -0.08214 0.00000 -0.03215 85 3PZ 0.00000 -0.07957 0.05892 0.00000 -0.03353 86 9 H 1S 0.00000 0.42195 0.40478 0.00000 -0.02650 87 2S 0.00000 -0.68698 -0.84669 0.00000 -0.11302 88 3PX -0.01080 0.00000 0.00000 -0.00574 0.00000 89 3PY 0.00000 -0.05421 -0.08214 0.00000 -0.03215 90 3PZ 0.00000 -0.07957 -0.05892 0.00000 0.03353 36 37 38 39 40 (B1)--V (A1)--V (A1)--V (A2)--V (B2)--V Eigenvalues -- 0.76229 0.76511 0.79174 0.84386 0.88442 1 1 C 1S 0.00000 0.00757 -0.03491 0.00000 0.00762 2 2S 0.00000 -0.03859 0.59126 0.00000 -0.31036 3 3S 0.00000 -0.41017 -0.70450 0.00000 0.29047 4 4PX -0.47827 0.00000 0.00000 0.40835 0.00000 5 4PY 0.00000 0.25387 -0.24144 0.00000 -0.16895 6 4PZ 0.00000 -0.47810 0.07366 0.00000 -0.38777 7 5PX 0.74710 0.00000 0.00000 -0.83225 0.00000 8 5PY 0.00000 -0.14415 0.58876 0.00000 1.17229 9 5PZ 0.00000 1.27587 0.14544 0.00000 1.24373 10 6D 0 0.00000 -0.11417 0.12249 0.00000 -0.12332 11 6D+1 -0.06289 0.00000 0.00000 0.08241 0.00000 12 6D-1 0.00000 -0.13475 -0.00255 0.00000 0.02063 13 6D+2 0.00000 -0.10168 0.10482 0.00000 -0.01891 14 6D-2 -0.01984 0.00000 0.00000 0.01319 0.00000 15 2 C 1S 0.00000 0.00757 -0.03491 0.00000 -0.00762 16 2S 0.00000 -0.03859 0.59126 0.00000 0.31036 17 3S 0.00000 -0.41017 -0.70450 0.00000 -0.29047 18 4PX -0.47827 0.00000 0.00000 -0.40835 0.00000 19 4PY 0.00000 -0.25387 0.24144 0.00000 -0.16895 20 4PZ 0.00000 -0.47810 0.07366 0.00000 0.38777 21 5PX 0.74710 0.00000 0.00000 0.83225 0.00000 22 5PY 0.00000 0.14415 -0.58876 0.00000 1.17229 23 5PZ 0.00000 1.27587 0.14544 0.00000 -1.24373 24 6D 0 0.00000 -0.11417 0.12249 0.00000 0.12332 25 6D+1 -0.06289 0.00000 0.00000 -0.08241 0.00000 26 6D-1 0.00000 0.13475 0.00255 0.00000 0.02063 27 6D+2 0.00000 -0.10168 0.10482 0.00000 0.01891 28 6D-2 0.01984 0.00000 0.00000 0.01319 0.00000 29 3 C 1S 0.00000 0.01782 0.00583 0.00000 0.01779 30 2S 0.00000 0.22888 0.33251 0.00000 -0.10769 31 3S 0.00000 0.73031 0.09101 0.00000 0.18244 32 4PX 0.53439 0.00000 0.00000 -0.64966 0.00000 33 4PY 0.00000 -0.18239 -0.14509 0.00000 -0.46617 34 4PZ 0.00000 -0.02288 0.10297 0.00000 -0.00380 35 5PX -0.72143 0.00000 0.00000 1.32143 0.00000 36 5PY 0.00000 0.46343 0.10778 0.00000 1.48309 37 5PZ 0.00000 0.41173 -0.10585 0.00000 -0.17500 38 6D 0 0.00000 0.07460 0.07762 0.00000 0.17322 39 6D+1 -0.01607 0.00000 0.00000 0.04331 0.00000 40 6D-1 0.00000 0.13382 0.00995 0.00000 -0.02199 41 6D+2 0.00000 -0.09126 -0.09560 0.00000 0.10801 42 6D-2 -0.10975 0.00000 0.00000 -0.04194 0.00000 43 4 C 1S 0.00000 0.01782 0.00583 0.00000 -0.01779 44 2S 0.00000 0.22888 0.33251 0.00000 0.10769 45 3S 0.00000 0.73031 0.09101 0.00000 -0.18244 46 4PX 0.53439 0.00000 0.00000 0.64966 0.00000 47 4PY 0.00000 0.18239 0.14509 0.00000 -0.46617 48 4PZ 0.00000 -0.02288 0.10297 0.00000 0.00380 49 5PX -0.72143 0.00000 0.00000 -1.32143 0.00000 50 5PY 0.00000 -0.46343 -0.10778 0.00000 1.48309 51 5PZ 0.00000 0.41173 -0.10585 0.00000 0.17500 52 6D 0 0.00000 0.07460 0.07762 0.00000 -0.17322 53 6D+1 -0.01607 0.00000 0.00000 -0.04331 0.00000 54 6D-1 0.00000 -0.13382 -0.00995 0.00000 -0.02199 55 6D+2 0.00000 -0.09126 -0.09560 0.00000 -0.10801 56 6D-2 0.10975 0.00000 0.00000 -0.04194 0.00000 57 5 O 1S 0.00000 -0.00541 0.00997 0.00000 0.00000 58 2S 0.00000 0.16600 -0.17547 0.00000 0.00000 59 3S 0.00000 -0.85258 0.71764 0.00000 0.00000 60 4PX -0.03047 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 0.00000 0.00000 0.00000 0.07335 62 4PZ 0.00000 -0.37213 0.11979 0.00000 0.00000 63 5PX -0.14736 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00000 0.00000 0.00000 0.00000 -0.02714 65 5PZ 0.00000 0.02449 -0.35371 0.00000 0.00000 66 6D 0 0.00000 0.00479 -0.01439 0.00000 0.00000 67 6D+1 0.02241 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.00000 0.00000 0.00000 0.02474 69 6D+2 0.00000 0.06099 -0.07076 0.00000 0.00000 70 6D-2 0.00000 0.00000 0.00000 0.01346 0.00000 71 6 H 1S 0.00000 -0.11616 -0.44141 0.00000 -0.18243 72 2S 0.00000 -0.23173 0.25577 0.00000 -1.18530 73 3PX -0.01297 0.00000 0.00000 -0.00841 0.00000 74 3PY 0.00000 0.00431 -0.08735 0.00000 0.10076 75 3PZ 0.00000 -0.01865 -0.01149 0.00000 -0.00174 76 7 H 1S 0.00000 -0.11616 -0.44141 0.00000 0.18243 77 2S 0.00000 -0.23173 0.25577 0.00000 1.18530 78 3PX -0.01297 0.00000 0.00000 0.00841 0.00000 79 3PY 0.00000 -0.00431 0.08735 0.00000 0.10076 80 3PZ 0.00000 -0.01865 -0.01149 0.00000 0.00174 81 8 H 1S 0.00000 -0.00160 -0.08867 0.00000 0.04430 82 2S 0.00000 0.19698 -0.04551 0.00000 -0.83614 83 3PX -0.00086 0.00000 0.00000 0.00456 0.00000 84 3PY 0.00000 -0.01085 0.01582 0.00000 0.02112 85 3PZ 0.00000 -0.01771 -0.02585 0.00000 -0.10126 86 9 H 1S 0.00000 -0.00160 -0.08867 0.00000 -0.04430 87 2S 0.00000 0.19698 -0.04551 0.00000 0.83614 88 3PX -0.00086 0.00000 0.00000 -0.00456 0.00000 89 3PY 0.00000 0.01085 -0.01582 0.00000 0.02112 90 3PZ 0.00000 -0.01771 -0.02585 0.00000 0.10126 41 42 43 44 45 (A1)--V (A1)--V (B2)--V (B2)--V (B1)--V Eigenvalues -- 0.91879 0.95476 0.96341 1.05922 1.07433 1 1 C 1S -0.02062 -0.00535 -0.01186 -0.00967 0.00000 2 2S 0.04877 -0.48674 -0.10519 -0.77583 0.00000 3 3S -0.77575 1.57633 -1.08423 3.50504 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.04639 5 4PY -0.44874 -0.36779 -0.39691 -0.15331 0.00000 6 4PZ -0.18867 -0.08123 -0.17028 0.11343 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.02110 8 5PY 1.38397 0.63233 2.06452 0.32041 0.00000 9 5PZ 0.94824 0.53840 1.17989 -0.95647 0.00000 10 6D 0 -0.15877 -0.07060 -0.10590 0.08590 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.09181 12 6D-1 0.06023 0.10922 -0.08635 0.05036 0.00000 13 6D+2 -0.00532 -0.14693 0.02138 0.03391 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.32831 15 2 C 1S -0.02062 -0.00535 0.01186 0.00967 0.00000 16 2S 0.04877 -0.48674 0.10519 0.77583 0.00000 17 3S -0.77575 1.57633 1.08423 -3.50504 0.00000 18 4PX 0.00000 0.00000 0.00000 0.00000 0.04639 19 4PY 0.44874 0.36779 -0.39691 -0.15331 0.00000 20 4PZ -0.18867 -0.08123 0.17028 -0.11343 0.00000 21 5PX 0.00000 0.00000 0.00000 0.00000 0.02110 22 5PY -1.38397 -0.63233 2.06452 0.32041 0.00000 23 5PZ 0.94824 0.53840 -1.17989 0.95647 0.00000 24 6D 0 -0.15877 -0.07060 0.10590 -0.08590 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.09181 26 6D-1 -0.06023 -0.10922 -0.08635 0.05036 0.00000 27 6D+2 -0.00532 -0.14693 -0.02138 -0.03391 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 -0.32831 29 3 C 1S -0.00388 0.00177 0.01447 -0.01269 0.00000 30 2S 0.03654 -0.46572 -0.03148 -0.52737 0.00000 31 3S 0.46987 1.50409 2.86389 1.09710 0.00000 32 4PX 0.00000 0.00000 0.00000 0.00000 0.21910 33 4PY 0.11179 -0.20994 0.39653 0.24257 0.00000 34 4PZ -0.48149 0.24111 -0.41823 0.35374 0.00000 35 5PX 0.00000 0.00000 0.00000 0.00000 -0.12213 36 5PY -0.60088 0.78420 -2.39575 -1.70672 0.00000 37 5PZ 1.59350 -0.86492 2.52138 -2.58643 0.00000 38 6D 0 0.13535 0.03053 0.02156 -0.24051 0.00000 39 6D+1 0.00000 0.00000 0.00000 0.00000 -0.25930 40 6D-1 0.14330 -0.10187 0.00961 -0.04604 0.00000 41 6D+2 0.00805 -0.02954 -0.14244 -0.07589 0.00000 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.22176 43 4 C 1S -0.00388 0.00177 -0.01447 0.01269 0.00000 44 2S 0.03654 -0.46572 0.03148 0.52737 0.00000 45 3S 0.46987 1.50409 -2.86389 -1.09710 0.00000 46 4PX 0.00000 0.00000 0.00000 0.00000 0.21910 47 4PY -0.11179 0.20994 0.39653 0.24257 0.00000 48 4PZ -0.48149 0.24111 0.41823 -0.35374 0.00000 49 5PX 0.00000 0.00000 0.00000 0.00000 -0.12213 50 5PY 0.60088 -0.78420 -2.39575 -1.70672 0.00000 51 5PZ 1.59350 -0.86492 -2.52138 2.58643 0.00000 52 6D 0 0.13535 0.03053 -0.02156 0.24051 0.00000 53 6D+1 0.00000 0.00000 0.00000 0.00000 -0.25930 54 6D-1 -0.14330 0.10187 0.00961 -0.04604 0.00000 55 6D+2 0.00805 -0.02954 0.14244 0.07589 0.00000 56 6D-2 0.00000 0.00000 0.00000 0.00000 -0.22176 57 5 O 1S 0.01603 0.01894 0.00000 0.00000 0.00000 58 2S -0.17235 -0.08565 0.00000 0.00000 0.00000 59 3S 0.58194 -0.17359 0.00000 0.00000 0.00000 60 4PX 0.00000 0.00000 0.00000 0.00000 0.18770 61 4PY 0.00000 0.00000 -0.04461 0.02888 0.00000 62 4PZ 0.20295 -0.08277 0.00000 0.00000 0.00000 63 5PX 0.00000 0.00000 0.00000 0.00000 -0.02990 64 5PY 0.00000 0.00000 -0.13795 -0.22639 0.00000 65 5PZ -0.11191 0.04486 0.00000 0.00000 0.00000 66 6D 0 0.03494 0.01534 0.00000 0.00000 0.00000 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.04032 68 6D-1 0.00000 0.00000 -0.02384 0.00920 0.00000 69 6D+2 -0.01453 -0.00345 0.00000 0.00000 0.00000 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 H 1S 0.03673 -0.13555 -0.14177 -0.15858 0.00000 72 2S -1.01822 -1.03568 -1.18933 -0.45075 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.13734 74 3PY 0.10049 0.14915 0.07797 0.09814 0.00000 75 3PZ 0.05027 0.08370 0.02281 0.06294 0.00000 76 7 H 1S 0.03673 -0.13555 0.14177 0.15858 0.00000 77 2S -1.01822 -1.03568 1.18933 0.45075 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.13734 79 3PY -0.10049 -0.14915 0.07797 0.09814 0.00000 80 3PZ 0.05027 0.08370 -0.02281 -0.06294 0.00000 81 8 H 1S -0.01014 -0.28356 0.16661 -0.24669 0.00000 82 2S 1.08902 -1.06908 1.56611 -0.66718 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.15373 84 3PY -0.07172 0.07732 -0.05434 0.03944 0.00000 85 3PZ 0.08817 -0.08855 0.06960 -0.04887 0.00000 86 9 H 1S -0.01014 -0.28356 -0.16661 0.24669 0.00000 87 2S 1.08902 -1.06908 -1.56611 0.66718 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.15373 89 3PY 0.07172 -0.07732 -0.05434 0.03944 0.00000 90 3PZ 0.08817 -0.08855 -0.06960 0.04887 0.00000 46 47 48 49 50 (A1)--V (B2)--V (A1)--V (B1)--V (B2)--V Eigenvalues -- 1.13523 1.19049 1.19089 1.21294 1.25814 1 1 C 1S -0.01878 0.01376 0.00960 0.00000 -0.00309 2 2S -0.93463 0.15337 -0.15222 0.00000 -0.64751 3 3S 3.60969 -0.77508 -1.52940 0.00000 -0.19378 4 4PX 0.00000 0.00000 0.00000 -0.13293 0.00000 5 4PY -0.04866 -0.12171 0.06101 0.00000 0.20915 6 4PZ 0.05016 0.13717 -0.23610 0.00000 0.19514 7 5PX 0.00000 0.00000 0.00000 0.14904 0.00000 8 5PY 0.13488 2.74018 2.19963 0.00000 0.03265 9 5PZ -1.08046 -0.15712 1.57117 0.00000 -0.34064 10 6D 0 0.15223 0.15672 0.01101 0.00000 -0.00613 11 6D+1 0.00000 0.00000 0.00000 -0.26343 0.00000 12 6D-1 0.06167 0.12666 -0.11204 0.00000 0.02066 13 6D+2 0.03691 0.12250 0.24668 0.00000 0.11376 14 6D-2 0.00000 0.00000 0.00000 -0.03213 0.00000 15 2 C 1S -0.01878 -0.01376 0.00960 0.00000 0.00309 16 2S -0.93463 -0.15337 -0.15222 0.00000 0.64751 17 3S 3.60969 0.77508 -1.52940 0.00000 0.19378 18 4PX 0.00000 0.00000 0.00000 -0.13293 0.00000 19 4PY 0.04866 -0.12171 -0.06101 0.00000 0.20915 20 4PZ 0.05016 -0.13717 -0.23610 0.00000 -0.19514 21 5PX 0.00000 0.00000 0.00000 0.14904 0.00000 22 5PY -0.13488 2.74018 -2.19963 0.00000 0.03265 23 5PZ -1.08046 0.15712 1.57117 0.00000 0.34064 24 6D 0 0.15223 -0.15672 0.01101 0.00000 0.00613 25 6D+1 0.00000 0.00000 0.00000 -0.26343 0.00000 26 6D-1 -0.06167 0.12666 0.11204 0.00000 0.02066 27 6D+2 0.03691 -0.12250 0.24668 0.00000 -0.11376 28 6D-2 0.00000 0.00000 0.00000 0.03213 0.00000 29 3 C 1S 0.02164 -0.00343 -0.01800 0.00000 -0.02465 30 2S 0.88087 0.52956 -0.47124 0.00000 0.23984 31 3S -3.38018 0.55714 1.86709 0.00000 0.56239 32 4PX 0.00000 0.00000 0.00000 0.02798 0.00000 33 4PY 0.10651 0.02241 0.14051 0.00000 -0.09857 34 4PZ 0.04275 0.22523 0.05469 0.00000 0.01732 35 5PX 0.00000 0.00000 0.00000 -0.05108 0.00000 36 5PY -0.84417 -1.44193 -1.09153 0.00000 -1.60730 37 5PZ -0.96074 -0.10181 1.75033 0.00000 2.26735 38 6D 0 -0.17119 0.06188 0.09278 0.00000 -0.02175 39 6D+1 0.00000 0.00000 0.00000 0.20710 0.00000 40 6D-1 -0.07433 -0.03771 -0.09475 0.00000 -0.22328 41 6D+2 -0.09564 -0.04589 0.15287 0.00000 0.02295 42 6D-2 0.00000 0.00000 0.00000 0.38472 0.00000 43 4 C 1S 0.02164 0.00343 -0.01800 0.00000 0.02465 44 2S 0.88087 -0.52956 -0.47124 0.00000 -0.23984 45 3S -3.38018 -0.55714 1.86709 0.00000 -0.56239 46 4PX 0.00000 0.00000 0.00000 0.02798 0.00000 47 4PY -0.10651 0.02241 -0.14051 0.00000 -0.09857 48 4PZ 0.04275 -0.22523 0.05469 0.00000 -0.01732 49 5PX 0.00000 0.00000 0.00000 -0.05108 0.00000 50 5PY 0.84417 -1.44193 1.09153 0.00000 -1.60730 51 5PZ -0.96074 0.10181 1.75033 0.00000 -2.26735 52 6D 0 -0.17119 -0.06188 0.09278 0.00000 0.02175 53 6D+1 0.00000 0.00000 0.00000 0.20710 0.00000 54 6D-1 0.07433 -0.03771 0.09475 0.00000 -0.22328 55 6D+2 -0.09564 0.04589 0.15287 0.00000 -0.02295 56 6D-2 0.00000 0.00000 0.00000 -0.38472 0.00000 57 5 O 1S -0.00081 0.00000 -0.05810 0.00000 0.00000 58 2S 0.04372 0.00000 0.19611 0.00000 0.00000 59 3S -0.34524 0.00000 1.05140 0.00000 0.00000 60 4PX 0.00000 0.00000 0.00000 0.35682 0.00000 61 4PY 0.00000 -0.39800 0.00000 0.00000 0.19234 62 4PZ -0.02843 0.00000 0.07993 0.00000 0.00000 63 5PX 0.00000 0.00000 0.00000 -0.32757 0.00000 64 5PY 0.00000 1.12676 0.00000 0.00000 0.07380 65 5PZ 0.06118 0.00000 -0.95831 0.00000 0.00000 66 6D 0 -0.04486 0.00000 -0.01543 0.00000 0.00000 67 6D+1 0.00000 0.00000 0.00000 -0.00445 0.00000 68 6D-1 0.00000 -0.01167 0.00000 0.00000 0.02783 69 6D+2 0.02433 0.00000 -0.01412 0.00000 0.00000 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 H 1S -0.23227 -0.71272 -0.45193 0.00000 0.04318 72 2S -0.42291 -0.73743 -0.94998 0.00000 0.04064 73 3PX 0.00000 0.00000 0.00000 -0.12974 0.00000 74 3PY 0.10268 -0.11084 -0.08079 0.00000 0.01758 75 3PZ 0.01673 -0.01564 -0.03286 0.00000 -0.06238 76 7 H 1S -0.23227 0.71272 -0.45193 0.00000 -0.04318 77 2S -0.42291 0.73743 -0.94998 0.00000 -0.04064 78 3PX 0.00000 0.00000 0.00000 -0.12974 0.00000 79 3PY -0.10268 -0.11084 0.08079 0.00000 0.01758 80 3PZ 0.01673 0.01564 -0.03286 0.00000 0.06238 81 8 H 1S 0.18180 0.17063 0.52891 0.00000 0.81722 82 2S 0.34497 0.26381 0.51739 0.00000 0.98835 83 3PX 0.00000 0.00000 0.00000 0.05262 0.00000 84 3PY -0.07886 -0.02694 0.02806 0.00000 0.13653 85 3PZ 0.07660 -0.03053 -0.13546 0.00000 -0.05341 86 9 H 1S 0.18180 -0.17063 0.52891 0.00000 -0.81722 87 2S 0.34497 -0.26381 0.51739 0.00000 -0.98835 88 3PX 0.00000 0.00000 0.00000 0.05262 0.00000 89 3PY 0.07886 -0.02694 -0.02806 0.00000 0.13653 90 3PZ 0.07660 0.03053 -0.13546 0.00000 0.05341 51 52 53 54 55 (A2)--V (A1)--V (B1)--V (A2)--V (B1)--V Eigenvalues -- 1.29216 1.29940 1.31164 1.36496 1.52835 1 1 C 1S 0.00000 0.00347 0.00000 0.00000 0.00000 2 2S 0.00000 0.20110 0.00000 0.00000 0.00000 3 3S 0.00000 0.45271 0.00000 0.00000 0.00000 4 4PX 0.13977 0.00000 0.01224 0.07008 -0.07350 5 4PY 0.00000 -0.18996 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.24260 0.00000 0.00000 0.00000 7 5PX -0.16208 0.00000 -0.20089 -0.26043 -0.52150 8 5PY 0.00000 0.56481 0.00000 0.00000 0.00000 9 5PZ 0.00000 -0.30816 0.00000 0.00000 0.00000 10 6D 0 0.00000 -0.06545 0.00000 0.00000 0.00000 11 6D+1 0.38602 0.00000 -0.03245 -0.24761 -0.20357 12 6D-1 0.00000 -0.11601 0.00000 0.00000 0.00000 13 6D+2 0.00000 -0.30012 0.00000 0.00000 0.00000 14 6D-2 0.04631 0.00000 -0.06194 0.50878 0.52197 15 2 C 1S 0.00000 0.00347 0.00000 0.00000 0.00000 16 2S 0.00000 0.20110 0.00000 0.00000 0.00000 17 3S 0.00000 0.45271 0.00000 0.00000 0.00000 18 4PX -0.13977 0.00000 0.01224 -0.07008 -0.07350 19 4PY 0.00000 0.18996 0.00000 0.00000 0.00000 20 4PZ 0.00000 0.24260 0.00000 0.00000 0.00000 21 5PX 0.16208 0.00000 -0.20089 0.26043 -0.52150 22 5PY 0.00000 -0.56481 0.00000 0.00000 0.00000 23 5PZ 0.00000 -0.30816 0.00000 0.00000 0.00000 24 6D 0 0.00000 -0.06545 0.00000 0.00000 0.00000 25 6D+1 -0.38602 0.00000 -0.03245 0.24761 -0.20357 26 6D-1 0.00000 0.11601 0.00000 0.00000 0.00000 27 6D+2 0.00000 -0.30012 0.00000 0.00000 0.00000 28 6D-2 0.04631 0.00000 0.06194 0.50878 -0.52197 29 3 C 1S 0.00000 -0.00895 0.00000 0.00000 0.00000 30 2S 0.00000 0.02734 0.00000 0.00000 0.00000 31 3S 0.00000 -0.72929 0.00000 0.00000 0.00000 32 4PX 0.16917 0.00000 0.04963 -0.02262 -0.04139 33 4PY 0.00000 0.19365 0.00000 0.00000 0.00000 34 4PZ 0.00000 0.00097 0.00000 0.00000 0.00000 35 5PX -0.12015 0.00000 -0.02440 -0.02548 0.29932 36 5PY 0.00000 -0.92219 0.00000 0.00000 0.00000 37 5PZ 0.00000 0.43068 0.00000 0.00000 0.00000 38 6D 0 0.00000 0.02613 0.00000 0.00000 0.00000 39 6D+1 -0.28916 0.00000 -0.07862 0.01209 0.24322 40 6D-1 0.00000 -0.11216 0.00000 0.00000 0.00000 41 6D+2 0.00000 0.01398 0.00000 0.00000 0.00000 42 6D-2 0.00089 0.00000 0.18968 0.11631 0.00153 43 4 C 1S 0.00000 -0.00895 0.00000 0.00000 0.00000 44 2S 0.00000 0.02734 0.00000 0.00000 0.00000 45 3S 0.00000 -0.72929 0.00000 0.00000 0.00000 46 4PX -0.16917 0.00000 0.04963 0.02262 -0.04139 47 4PY 0.00000 -0.19365 0.00000 0.00000 0.00000 48 4PZ 0.00000 0.00097 0.00000 0.00000 0.00000 49 5PX 0.12015 0.00000 -0.02440 0.02548 0.29932 50 5PY 0.00000 0.92219 0.00000 0.00000 0.00000 51 5PZ 0.00000 0.43068 0.00000 0.00000 0.00000 52 6D 0 0.00000 0.02613 0.00000 0.00000 0.00000 53 6D+1 0.28916 0.00000 -0.07862 -0.01209 0.24322 54 6D-1 0.00000 0.11216 0.00000 0.00000 0.00000 55 6D+2 0.00000 0.01398 0.00000 0.00000 0.00000 56 6D-2 0.00089 0.00000 -0.18968 0.11631 -0.00153 57 5 O 1S 0.00000 0.04575 0.00000 0.00000 0.00000 58 2S 0.00000 -0.20935 0.00000 0.00000 0.00000 59 3S 0.00000 -0.03255 0.00000 0.00000 0.00000 60 4PX 0.00000 0.00000 -0.81430 0.00000 -0.32429 61 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 4PZ 0.00000 -0.55711 0.00000 0.00000 0.00000 63 5PX 0.00000 0.00000 1.02169 0.00000 1.08611 64 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 5PZ 0.00000 1.32184 0.00000 0.00000 0.00000 66 6D 0 0.00000 0.06428 0.00000 0.00000 0.00000 67 6D+1 0.00000 0.00000 0.01426 0.00000 0.14242 68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 69 6D+2 0.00000 -0.03572 0.00000 0.00000 0.00000 70 6D-2 0.05644 0.00000 0.00000 -0.11201 0.00000 71 6 H 1S 0.00000 -0.34776 0.00000 0.00000 0.00000 72 2S 0.00000 -0.14406 0.00000 0.00000 0.00000 73 3PX 0.18333 0.00000 -0.17302 0.28434 0.10497 74 3PY 0.00000 0.01426 0.00000 0.00000 0.00000 75 3PZ 0.00000 -0.10099 0.00000 0.00000 0.00000 76 7 H 1S 0.00000 -0.34776 0.00000 0.00000 0.00000 77 2S 0.00000 -0.14406 0.00000 0.00000 0.00000 78 3PX -0.18333 0.00000 -0.17302 -0.28434 0.10497 79 3PY 0.00000 -0.01426 0.00000 0.00000 0.00000 80 3PZ 0.00000 -0.10099 0.00000 0.00000 0.00000 81 8 H 1S 0.00000 0.24098 0.00000 0.00000 0.00000 82 2S 0.00000 0.43271 0.00000 0.00000 0.00000 83 3PX 0.24515 0.00000 0.17804 -0.01728 -0.25432 84 3PY 0.00000 -0.04605 0.00000 0.00000 0.00000 85 3PZ 0.00000 -0.02705 0.00000 0.00000 0.00000 86 9 H 1S 0.00000 0.24098 0.00000 0.00000 0.00000 87 2S 0.00000 0.43271 0.00000 0.00000 0.00000 88 3PX -0.24515 0.00000 0.17804 0.01728 -0.25432 89 3PY 0.00000 0.04605 0.00000 0.00000 0.00000 90 3PZ 0.00000 -0.02705 0.00000 0.00000 0.00000 56 57 58 59 60 (A1)--V (B2)--V (B2)--V (A1)--V (B2)--V Eigenvalues -- 1.54398 1.56916 1.59698 1.73772 1.74381 1 1 C 1S -0.00722 0.06137 0.03200 0.00225 -0.00079 2 2S -0.10642 0.82233 0.35372 -0.24212 -0.03374 3 3S -0.65507 -8.43219 -1.44757 0.14110 -0.85042 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.25129 -0.04573 -0.23541 0.09786 0.02125 6 4PZ -0.08813 0.04971 0.31274 0.10702 0.01186 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.68720 4.05872 1.40018 -0.39352 0.48656 9 5PZ 0.92544 2.25573 2.46435 -0.64055 -0.47318 10 6D 0 -0.14593 -0.16131 0.02337 0.10739 0.23798 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.19263 -0.08441 -0.49593 0.16863 0.02252 13 6D+2 -0.25749 0.13526 -0.25124 0.02947 0.17144 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S -0.00722 -0.06137 -0.03200 0.00225 0.00079 16 2S -0.10642 -0.82233 -0.35372 -0.24212 0.03374 17 3S -0.65507 8.43219 1.44757 0.14110 0.85042 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY -0.25129 -0.04573 -0.23541 -0.09786 0.02125 20 4PZ -0.08813 -0.04971 -0.31274 0.10702 -0.01186 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY -0.68720 4.05872 1.40018 0.39352 0.48656 23 5PZ 0.92544 -2.25573 -2.46435 -0.64055 0.47318 24 6D 0 -0.14593 0.16131 -0.02337 0.10739 -0.23798 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 -0.19263 -0.08441 -0.49593 -0.16863 0.02252 27 6D+2 -0.25749 -0.13526 0.25124 0.02947 -0.17144 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S -0.02453 -0.10273 -0.04436 -0.00136 -0.00670 30 2S -0.14587 -1.43199 -0.02643 0.16724 -0.34802 31 3S 1.28911 12.40525 4.27527 -0.29061 0.70525 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY 0.14930 0.05745 -0.16246 -0.22503 -0.09068 34 4PZ -0.04916 -0.05407 0.16443 -0.07693 -0.23181 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY 0.10445 -4.40624 -0.95530 0.65098 -0.51664 37 5PZ 0.33127 5.54207 1.93311 -0.08607 1.16949 38 6D 0 0.19460 0.06450 0.03652 0.20665 0.10971 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 -0.28136 -0.20227 -0.08739 0.01417 0.05084 41 6D+2 -0.13088 -0.06966 -0.08860 0.16303 -0.04400 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S -0.02453 0.10273 0.04436 -0.00136 0.00670 44 2S -0.14587 1.43199 0.02643 0.16724 0.34802 45 3S 1.28911 -12.40525 -4.27527 -0.29061 -0.70525 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY -0.14930 0.05745 -0.16246 0.22503 -0.09068 48 4PZ -0.04916 0.05407 -0.16443 -0.07693 0.23181 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY -0.10445 -4.40624 -0.95530 -0.65098 -0.51664 51 5PZ 0.33127 -5.54207 -1.93311 -0.08607 -1.16949 52 6D 0 0.19460 -0.06450 -0.03652 0.20665 -0.10971 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.28136 -0.20227 -0.08739 -0.01417 0.05084 55 6D+2 -0.13088 0.06966 0.08860 0.16303 0.04400 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 O 1S -0.02069 0.00000 0.00000 -0.01916 0.00000 58 2S -0.04112 0.00000 0.00000 0.03800 0.00000 59 3S 0.40866 0.00000 0.00000 0.26111 0.00000 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 -0.33415 0.44248 0.00000 0.22148 62 4PZ 0.30865 0.00000 0.00000 -0.25171 0.00000 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00000 1.71438 -2.22934 0.00000 0.09368 65 5PZ -0.75311 0.00000 0.00000 0.25446 0.00000 66 6D 0 0.06002 0.00000 0.00000 0.00872 0.00000 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 -0.02040 -0.07269 0.00000 -0.00135 69 6D+2 0.03271 0.00000 0.00000 0.00371 0.00000 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 H 1S -0.60784 -0.10451 -0.45208 0.09777 0.15720 72 2S -0.20179 -0.94301 -0.80407 0.23076 -0.06051 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY -0.15482 -0.12600 -0.12043 -0.16017 -0.21603 75 3PZ -0.02235 -0.06989 -0.03019 0.25161 0.53120 76 7 H 1S -0.60784 0.10451 0.45208 0.09777 -0.15720 77 2S -0.20179 0.94301 0.80407 0.23076 0.06051 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.15482 -0.12600 -0.12043 0.16017 -0.21603 80 3PZ -0.02235 0.06989 0.03019 0.25161 -0.53120 81 8 H 1S -0.50347 0.32219 0.06534 -0.11988 0.25459 82 2S 0.12515 1.51695 0.46599 -0.13403 0.32064 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY -0.05810 0.13836 0.09638 -0.42442 -0.14785 85 3PZ 0.10619 -0.20498 -0.11081 -0.27821 -0.18169 86 9 H 1S -0.50347 -0.32219 -0.06534 -0.11988 -0.25459 87 2S 0.12515 -1.51695 -0.46599 -0.13403 -0.32064 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.05810 0.13836 0.09638 0.42442 -0.14785 90 3PZ 0.10619 0.20498 0.11081 -0.27821 0.18169 61 62 63 64 65 (A2)--V (A1)--V (B1)--V (A1)--V (B1)--V Eigenvalues -- 1.74439 1.77296 1.83844 1.87276 1.95742 1 1 C 1S 0.00000 0.02757 0.00000 0.01631 0.00000 2 2S 0.00000 0.33464 0.00000 0.16478 0.00000 3 3S 0.00000 -0.68931 0.00000 0.48633 0.00000 4 4PX -0.05420 0.00000 -0.21194 0.00000 0.00190 5 4PY 0.00000 0.01505 0.00000 0.02006 0.00000 6 4PZ 0.00000 -0.17371 0.00000 -0.11515 0.00000 7 5PX -0.48243 0.00000 -0.31758 0.00000 0.04646 8 5PY 0.00000 -0.05803 0.00000 0.44576 0.00000 9 5PZ 0.00000 0.52964 0.00000 -0.93319 0.00000 10 6D 0 0.00000 -0.25036 0.00000 -0.27022 0.00000 11 6D+1 0.32248 0.00000 0.32715 0.00000 -0.51420 12 6D-1 0.00000 0.18274 0.00000 0.34752 0.00000 13 6D+2 0.00000 0.27313 0.00000 0.28838 0.00000 14 6D-2 -0.01183 0.00000 -0.25775 0.00000 0.02996 15 2 C 1S 0.00000 0.02757 0.00000 0.01631 0.00000 16 2S 0.00000 0.33464 0.00000 0.16478 0.00000 17 3S 0.00000 -0.68931 0.00000 0.48633 0.00000 18 4PX 0.05420 0.00000 -0.21194 0.00000 0.00190 19 4PY 0.00000 -0.01505 0.00000 -0.02006 0.00000 20 4PZ 0.00000 -0.17371 0.00000 -0.11515 0.00000 21 5PX 0.48243 0.00000 -0.31758 0.00000 0.04646 22 5PY 0.00000 0.05803 0.00000 -0.44576 0.00000 23 5PZ 0.00000 0.52964 0.00000 -0.93319 0.00000 24 6D 0 0.00000 -0.25036 0.00000 -0.27022 0.00000 25 6D+1 -0.32248 0.00000 0.32715 0.00000 -0.51420 26 6D-1 0.00000 -0.18274 0.00000 -0.34752 0.00000 27 6D+2 0.00000 0.27313 0.00000 0.28838 0.00000 28 6D-2 -0.01183 0.00000 0.25775 0.00000 -0.02996 29 3 C 1S 0.00000 0.02241 0.00000 0.01628 0.00000 30 2S 0.00000 0.60698 0.00000 0.09732 0.00000 31 3S 0.00000 0.49706 0.00000 -1.16525 0.00000 32 4PX 0.16141 0.00000 0.04007 0.00000 -0.28584 33 4PY 0.00000 -0.19795 0.00000 0.04637 0.00000 34 4PZ 0.00000 0.17379 0.00000 0.04019 0.00000 35 5PX 0.86542 0.00000 0.17875 0.00000 -0.18742 36 5PY 0.00000 0.80941 0.00000 -0.62924 0.00000 37 5PZ 0.00000 -0.39043 0.00000 -0.38649 0.00000 38 6D 0 0.00000 -0.10599 0.00000 -0.06676 0.00000 39 6D+1 0.18002 0.00000 0.48570 0.00000 0.00877 40 6D-1 0.00000 -0.19089 0.00000 -0.02809 0.00000 41 6D+2 0.00000 0.36749 0.00000 -0.02140 0.00000 42 6D-2 -0.36069 0.00000 0.14088 0.00000 -0.39633 43 4 C 1S 0.00000 0.02241 0.00000 0.01628 0.00000 44 2S 0.00000 0.60698 0.00000 0.09732 0.00000 45 3S 0.00000 0.49706 0.00000 -1.16525 0.00000 46 4PX -0.16141 0.00000 0.04007 0.00000 -0.28584 47 4PY 0.00000 0.19795 0.00000 -0.04637 0.00000 48 4PZ 0.00000 0.17379 0.00000 0.04019 0.00000 49 5PX -0.86542 0.00000 0.17875 0.00000 -0.18742 50 5PY 0.00000 -0.80941 0.00000 0.62924 0.00000 51 5PZ 0.00000 -0.39043 0.00000 -0.38649 0.00000 52 6D 0 0.00000 -0.10599 0.00000 -0.06676 0.00000 53 6D+1 -0.18002 0.00000 0.48570 0.00000 0.00877 54 6D-1 0.00000 0.19089 0.00000 0.02809 0.00000 55 6D+2 0.00000 0.36749 0.00000 -0.02140 0.00000 56 6D-2 -0.36069 0.00000 -0.14088 0.00000 0.39633 57 5 O 1S 0.00000 -0.01647 0.00000 -0.04357 0.00000 58 2S 0.00000 -0.18365 0.00000 -0.00988 0.00000 59 3S 0.00000 0.65580 0.00000 1.31138 0.00000 60 4PX 0.00000 0.00000 -0.15508 0.00000 0.03828 61 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 4PZ 0.00000 -0.08039 0.00000 -0.49796 0.00000 63 5PX 0.00000 0.00000 0.10063 0.00000 0.19171 64 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 5PZ 0.00000 -0.42437 0.00000 0.44135 0.00000 66 6D 0 0.00000 -0.03679 0.00000 0.10656 0.00000 67 6D+1 0.00000 0.00000 -0.05454 0.00000 0.04557 68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 69 6D+2 0.00000 0.03691 0.00000 0.04129 0.00000 70 6D-2 0.03383 0.00000 0.00000 0.00000 0.00000 71 6 H 1S 0.00000 0.04475 0.00000 -0.11505 0.00000 72 2S 0.00000 0.00036 0.00000 0.05456 0.00000 73 3PX 0.31311 0.00000 0.56214 0.00000 0.18542 74 3PY 0.00000 0.16737 0.00000 -0.20660 0.00000 75 3PZ 0.00000 -0.34621 0.00000 0.37915 0.00000 76 7 H 1S 0.00000 0.04475 0.00000 -0.11505 0.00000 77 2S 0.00000 0.00036 0.00000 0.05456 0.00000 78 3PX -0.31311 0.00000 0.56214 0.00000 0.18542 79 3PY 0.00000 -0.16737 0.00000 0.20660 0.00000 80 3PZ 0.00000 -0.34621 0.00000 0.37915 0.00000 81 8 H 1S 0.00000 -0.29398 0.00000 0.14583 0.00000 82 2S 0.00000 -0.26316 0.00000 0.05439 0.00000 83 3PX -0.48264 0.00000 0.21086 0.00000 0.61338 84 3PY 0.00000 -0.11158 0.00000 0.22359 0.00000 85 3PZ 0.00000 -0.00560 0.00000 0.25024 0.00000 86 9 H 1S 0.00000 -0.29398 0.00000 0.14583 0.00000 87 2S 0.00000 -0.26316 0.00000 0.05439 0.00000 88 3PX 0.48264 0.00000 0.21086 0.00000 0.61338 89 3PY 0.00000 0.11158 0.00000 -0.22359 0.00000 90 3PZ 0.00000 -0.00560 0.00000 0.25024 0.00000 66 67 68 69 70 (B2)--V (B2)--V (A2)--V (A1)--V (A2)--V Eigenvalues -- 1.98636 2.00366 2.04892 2.07033 2.13577 1 1 C 1S 0.03095 0.00581 0.00000 -0.01508 0.00000 2 2S 0.44604 -0.28529 0.00000 0.49714 0.00000 3 3S 0.07271 -0.79953 0.00000 1.51696 0.00000 4 4PX 0.00000 0.00000 -0.20581 0.00000 -0.10706 5 4PY -0.06536 -0.01764 0.00000 -0.05015 0.00000 6 4PZ -0.34519 0.10147 0.00000 -0.46285 0.00000 7 5PX 0.00000 0.00000 -0.12162 0.00000 -0.18464 8 5PY 1.73311 -0.33150 0.00000 -0.67180 0.00000 9 5PZ -0.27840 0.68646 0.00000 -0.77337 0.00000 10 6D 0 -0.11104 -0.22440 0.00000 0.35414 0.00000 11 6D+1 0.00000 0.00000 -0.08024 0.00000 0.49951 12 6D-1 0.30370 0.21639 0.00000 -0.25846 0.00000 13 6D+2 0.25375 -0.14560 0.00000 -0.07677 0.00000 14 6D-2 0.00000 0.00000 -0.44209 0.00000 0.12926 15 2 C 1S -0.03095 -0.00581 0.00000 -0.01508 0.00000 16 2S -0.44604 0.28529 0.00000 0.49714 0.00000 17 3S -0.07271 0.79953 0.00000 1.51696 0.00000 18 4PX 0.00000 0.00000 0.20581 0.00000 0.10706 19 4PY -0.06536 -0.01764 0.00000 0.05015 0.00000 20 4PZ 0.34519 -0.10147 0.00000 -0.46285 0.00000 21 5PX 0.00000 0.00000 0.12162 0.00000 0.18464 22 5PY 1.73311 -0.33150 0.00000 0.67180 0.00000 23 5PZ 0.27840 -0.68646 0.00000 -0.77337 0.00000 24 6D 0 0.11104 0.22440 0.00000 0.35414 0.00000 25 6D+1 0.00000 0.00000 0.08024 0.00000 -0.49951 26 6D-1 0.30370 0.21639 0.00000 0.25846 0.00000 27 6D+2 -0.25375 0.14560 0.00000 -0.07677 0.00000 28 6D-2 0.00000 0.00000 -0.44209 0.00000 0.12926 29 3 C 1S 0.01208 0.01333 0.00000 0.03416 0.00000 30 2S -0.07830 -0.26439 0.00000 -0.19370 0.00000 31 3S 1.08831 -0.67819 0.00000 -1.44009 0.00000 32 4PX 0.00000 0.00000 -0.13393 0.00000 0.00855 33 4PY 0.03959 0.45915 0.00000 -0.28087 0.00000 34 4PZ 0.02260 0.21962 0.00000 -0.32486 0.00000 35 5PX 0.00000 0.00000 -0.05031 0.00000 0.05241 36 5PY -1.43950 1.48618 0.00000 0.00577 0.00000 37 5PZ -1.31322 0.99350 0.00000 -0.95795 0.00000 38 6D 0 -0.10064 0.34330 0.00000 -0.43988 0.00000 39 6D+1 0.00000 0.00000 0.40688 0.00000 0.37643 40 6D-1 -0.21473 -0.14913 0.00000 -0.52651 0.00000 41 6D+2 0.13173 0.26869 0.00000 0.06871 0.00000 42 6D-2 0.00000 0.00000 0.07139 0.00000 0.87641 43 4 C 1S -0.01208 -0.01333 0.00000 0.03416 0.00000 44 2S 0.07830 0.26439 0.00000 -0.19370 0.00000 45 3S -1.08831 0.67819 0.00000 -1.44009 0.00000 46 4PX 0.00000 0.00000 0.13393 0.00000 -0.00855 47 4PY 0.03959 0.45915 0.00000 0.28087 0.00000 48 4PZ -0.02260 -0.21962 0.00000 -0.32486 0.00000 49 5PX 0.00000 0.00000 0.05031 0.00000 -0.05241 50 5PY -1.43950 1.48618 0.00000 -0.00577 0.00000 51 5PZ 1.31322 -0.99350 0.00000 -0.95795 0.00000 52 6D 0 0.10064 -0.34330 0.00000 -0.43988 0.00000 53 6D+1 0.00000 0.00000 -0.40688 0.00000 -0.37643 54 6D-1 -0.21473 -0.14913 0.00000 0.52651 0.00000 55 6D+2 -0.13173 -0.26869 0.00000 0.06871 0.00000 56 6D-2 0.00000 0.00000 0.07139 0.00000 0.87641 57 5 O 1S 0.00000 0.00000 0.00000 0.02188 0.00000 58 2S 0.00000 0.00000 0.00000 0.20543 0.00000 59 3S 0.00000 0.00000 0.00000 -0.97931 0.00000 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.44337 0.31593 0.00000 0.00000 0.00000 62 4PZ 0.00000 0.00000 0.00000 -0.01923 0.00000 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY 0.25413 -0.38399 0.00000 0.00000 0.00000 65 5PZ 0.00000 0.00000 0.00000 0.42371 0.00000 66 6D 0 0.00000 0.00000 0.00000 -0.05816 0.00000 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 -0.02086 -0.00689 0.00000 0.00000 0.00000 69 6D+2 0.00000 0.00000 0.00000 -0.08400 0.00000 70 6D-2 0.00000 0.00000 0.03373 0.00000 0.14551 71 6 H 1S -0.37475 -0.07535 0.00000 0.14808 0.00000 72 2S -0.43351 0.12421 0.00000 0.16733 0.00000 73 3PX 0.00000 0.00000 0.61283 0.00000 -0.12793 74 3PY -0.22583 -0.26041 0.00000 0.09227 0.00000 75 3PZ 0.16979 -0.16974 0.00000 0.28283 0.00000 76 7 H 1S 0.37475 0.07535 0.00000 0.14808 0.00000 77 2S 0.43351 -0.12421 0.00000 0.16733 0.00000 78 3PX 0.00000 0.00000 -0.61283 0.00000 0.12793 79 3PY -0.22583 -0.26041 0.00000 -0.09227 0.00000 80 3PZ -0.16979 0.16974 0.00000 0.28283 0.00000 81 8 H 1S -0.21586 -0.04978 0.00000 -0.12226 0.00000 82 2S -0.09965 0.06206 0.00000 -0.11760 0.00000 83 3PX 0.00000 0.00000 0.38958 0.00000 -0.21566 84 3PY 0.35023 -0.42843 0.00000 -0.21643 0.00000 85 3PZ 0.39230 -0.08462 0.00000 0.14783 0.00000 86 9 H 1S 0.21586 0.04978 0.00000 -0.12226 0.00000 87 2S 0.09965 -0.06206 0.00000 -0.11760 0.00000 88 3PX 0.00000 0.00000 -0.38958 0.00000 0.21566 89 3PY 0.35023 -0.42843 0.00000 0.21643 0.00000 90 3PZ -0.39230 0.08462 0.00000 0.14783 0.00000 71 72 73 74 75 (A1)--V (B2)--V (B1)--V (A1)--V (B2)--V Eigenvalues -- 2.16414 2.18806 2.19149 2.22717 2.29777 1 1 C 1S 0.01191 0.07830 0.00000 0.04256 0.06126 2 2S -0.12632 0.76005 0.00000 0.32140 0.40998 3 3S -1.60401 -1.87047 0.00000 -1.99417 -4.15825 4 4PX 0.00000 0.00000 -0.01736 0.00000 0.00000 5 4PY 0.32526 0.01267 0.00000 0.10213 0.27198 6 4PZ 0.02852 0.12944 0.00000 0.47742 0.44027 7 5PX 0.00000 0.00000 0.06653 0.00000 0.00000 8 5PY 0.63230 0.74899 0.00000 0.23152 1.75492 9 5PZ 0.33015 1.35223 0.00000 1.28137 1.60755 10 6D 0 0.35950 -0.19764 0.00000 -0.58989 -0.41575 11 6D+1 0.00000 0.00000 0.58184 0.00000 0.00000 12 6D-1 0.11596 -0.10179 0.00000 -0.37413 -0.10890 13 6D+2 0.38617 0.50608 0.00000 0.21112 0.34290 14 6D-2 0.00000 0.00000 0.41142 0.00000 0.00000 15 2 C 1S 0.01191 -0.07830 0.00000 0.04256 -0.06126 16 2S -0.12632 -0.76005 0.00000 0.32140 -0.40998 17 3S -1.60401 1.87047 0.00000 -1.99417 4.15825 18 4PX 0.00000 0.00000 -0.01736 0.00000 0.00000 19 4PY -0.32526 0.01267 0.00000 -0.10213 0.27198 20 4PZ 0.02852 -0.12944 0.00000 0.47742 -0.44027 21 5PX 0.00000 0.00000 0.06653 0.00000 0.00000 22 5PY -0.63230 0.74899 0.00000 -0.23152 1.75492 23 5PZ 0.33015 -1.35223 0.00000 1.28137 -1.60755 24 6D 0 0.35950 0.19764 0.00000 -0.58989 0.41575 25 6D+1 0.00000 0.00000 0.58184 0.00000 0.00000 26 6D-1 -0.11596 -0.10179 0.00000 0.37413 -0.10890 27 6D+2 0.38617 -0.50608 0.00000 0.21112 -0.34290 28 6D-2 0.00000 0.00000 -0.41142 0.00000 0.00000 29 3 C 1S -0.04828 0.06836 0.00000 -0.04387 -0.08046 30 2S -0.64824 0.51596 0.00000 -0.21609 -0.36655 31 3S 1.27702 -1.91069 0.00000 2.26454 6.02178 32 4PX 0.00000 0.00000 0.05091 0.00000 0.00000 33 4PY -0.10521 0.50114 0.00000 0.22157 -0.37779 34 4PZ -0.05427 0.19968 0.00000 0.50516 0.58048 35 5PX 0.00000 0.00000 0.01694 0.00000 0.00000 36 5PY -0.21619 2.53057 0.00000 0.26129 -1.51629 37 5PZ 0.89561 0.32732 0.00000 1.07311 2.50069 38 6D 0 0.50587 0.20993 0.00000 0.31813 0.30296 39 6D+1 0.00000 0.00000 0.57432 0.00000 0.00000 40 6D-1 -0.08079 0.18597 0.00000 0.02108 0.00198 41 6D+2 -0.09853 0.66755 0.00000 -0.38430 -0.58939 42 6D-2 0.00000 0.00000 -0.11945 0.00000 0.00000 43 4 C 1S -0.04828 -0.06836 0.00000 -0.04387 0.08046 44 2S -0.64824 -0.51596 0.00000 -0.21609 0.36655 45 3S 1.27702 1.91069 0.00000 2.26454 -6.02178 46 4PX 0.00000 0.00000 0.05091 0.00000 0.00000 47 4PY 0.10521 0.50114 0.00000 -0.22157 -0.37779 48 4PZ -0.05427 -0.19968 0.00000 0.50516 -0.58048 49 5PX 0.00000 0.00000 0.01694 0.00000 0.00000 50 5PY 0.21619 2.53057 0.00000 -0.26129 -1.51629 51 5PZ 0.89561 -0.32732 0.00000 1.07311 -2.50069 52 6D 0 0.50587 -0.20993 0.00000 0.31813 -0.30296 53 6D+1 0.00000 0.00000 0.57432 0.00000 0.00000 54 6D-1 0.08079 0.18597 0.00000 -0.02108 0.00198 55 6D+2 -0.09853 -0.66755 0.00000 -0.38430 0.58939 56 6D-2 0.00000 0.00000 0.11945 0.00000 0.00000 57 5 O 1S -0.03157 0.00000 0.00000 0.00796 0.00000 58 2S -0.59857 0.00000 0.00000 0.64408 0.00000 59 3S 1.88610 0.00000 0.00000 -1.07770 0.00000 60 4PX 0.00000 0.00000 0.10459 0.00000 0.00000 61 4PY 0.00000 0.26542 0.00000 0.00000 0.11949 62 4PZ -0.30798 0.00000 0.00000 0.01429 0.00000 63 5PX 0.00000 0.00000 -0.19941 0.00000 0.00000 64 5PY 0.00000 -0.38924 0.00000 0.00000 0.34115 65 5PZ -0.43550 0.00000 0.00000 0.22256 0.00000 66 6D 0 -0.20930 0.00000 0.00000 0.06478 0.00000 67 6D+1 0.00000 0.00000 0.13894 0.00000 0.00000 68 6D-1 0.00000 -0.06244 0.00000 0.00000 -0.01429 69 6D+2 -0.02706 0.00000 0.00000 -0.03222 0.00000 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 H 1S 0.15115 0.06972 0.00000 0.12709 -0.05102 72 2S -0.21833 -0.54601 0.00000 -0.27898 -0.64147 73 3PX 0.00000 0.00000 -0.54261 0.00000 0.00000 74 3PY 0.22544 0.25751 0.00000 0.20496 0.25783 75 3PZ -0.22292 -0.06098 0.00000 0.14080 0.09596 76 7 H 1S 0.15115 -0.06972 0.00000 0.12709 0.05102 77 2S -0.21833 0.54601 0.00000 -0.27898 0.64147 78 3PX 0.00000 0.00000 -0.54261 0.00000 0.00000 79 3PY -0.22544 0.25751 0.00000 -0.20496 0.25783 80 3PZ -0.22292 0.06098 0.00000 0.14080 -0.09596 81 8 H 1S -0.07599 0.04977 0.00000 -0.19597 -0.01770 82 2S 0.33380 -0.47287 0.00000 0.25865 0.79142 83 3PX 0.00000 0.00000 0.40227 0.00000 0.00000 84 3PY 0.06417 -0.01408 0.00000 -0.29823 -0.27092 85 3PZ 0.32283 -0.21698 0.00000 -0.03518 0.26129 86 9 H 1S -0.07599 -0.04977 0.00000 -0.19597 0.01770 87 2S 0.33380 0.47287 0.00000 0.25865 -0.79142 88 3PX 0.00000 0.00000 0.40227 0.00000 0.00000 89 3PY -0.06417 -0.01408 0.00000 0.29823 -0.27092 90 3PZ 0.32283 0.21698 0.00000 -0.03518 -0.26129 76 77 78 79 80 (A1)--V (A2)--V (B2)--V (B2)--V (A1)--V Eigenvalues -- 2.37935 2.51070 2.54072 2.65864 2.67189 1 1 C 1S 0.02971 0.00000 -0.05176 0.02288 -0.02689 2 2S 0.28612 0.00000 -0.03325 -0.12587 0.11238 3 3S -2.07779 0.00000 2.36992 -3.30293 1.71884 4 4PX 0.00000 -0.09289 0.00000 0.00000 0.00000 5 4PY 0.35140 0.00000 0.04312 -0.32176 0.60377 6 4PZ -0.11447 0.00000 0.02460 0.29496 0.40042 7 5PX 0.00000 -0.05266 0.00000 0.00000 0.00000 8 5PY 1.45657 0.00000 -1.10315 1.17433 -0.14103 9 5PZ 0.53485 0.00000 0.03640 1.37033 -0.34434 10 6D 0 -0.14490 0.00000 0.89829 0.07431 -0.11842 11 6D+1 0.00000 0.43833 0.00000 0.00000 0.00000 12 6D-1 0.10703 0.00000 -0.00915 0.27092 0.00105 13 6D+2 0.09338 0.00000 -0.04257 0.37507 -0.39792 14 6D-2 0.00000 0.48436 0.00000 0.00000 0.00000 15 2 C 1S 0.02971 0.00000 0.05176 -0.02288 -0.02689 16 2S 0.28612 0.00000 0.03325 0.12587 0.11238 17 3S -2.07779 0.00000 -2.36992 3.30293 1.71884 18 4PX 0.00000 0.09289 0.00000 0.00000 0.00000 19 4PY -0.35140 0.00000 0.04312 -0.32176 -0.60377 20 4PZ -0.11447 0.00000 -0.02460 -0.29496 0.40042 21 5PX 0.00000 0.05266 0.00000 0.00000 0.00000 22 5PY -1.45657 0.00000 -1.10315 1.17433 0.14103 23 5PZ 0.53485 0.00000 -0.03640 -1.37033 -0.34434 24 6D 0 -0.14490 0.00000 -0.89829 -0.07431 -0.11842 25 6D+1 0.00000 -0.43833 0.00000 0.00000 0.00000 26 6D-1 -0.10703 0.00000 -0.00915 0.27092 -0.00105 27 6D+2 0.09338 0.00000 0.04257 -0.37507 -0.39792 28 6D-2 0.00000 0.48436 0.00000 0.00000 0.00000 29 3 C 1S -0.02290 0.00000 0.00737 -0.09850 0.03104 30 2S -0.21117 0.00000 -0.77203 -0.50275 0.79194 31 3S 1.36735 0.00000 -1.94508 6.15218 -0.89231 32 4PX 0.00000 0.15248 0.00000 0.00000 0.00000 33 4PY 0.30050 0.00000 -0.06537 -0.00338 -0.00176 34 4PZ 0.02304 0.00000 -0.17214 -0.30959 -0.17042 35 5PX 0.00000 0.09300 0.00000 0.00000 0.00000 36 5PY -0.44256 0.00000 0.69796 -1.59794 0.13300 37 5PZ 0.94100 0.00000 -0.46852 2.23449 -0.69760 38 6D 0 -0.20124 0.00000 0.20446 0.38676 0.38000 39 6D+1 0.00000 0.77949 0.00000 0.00000 0.00000 40 6D-1 -0.05319 0.00000 -0.24006 0.44759 -0.14201 41 6D+2 -0.21250 0.00000 0.47060 -0.51863 0.30311 42 6D-2 0.00000 -0.49441 0.00000 0.00000 0.00000 43 4 C 1S -0.02290 0.00000 -0.00737 0.09850 0.03104 44 2S -0.21117 0.00000 0.77203 0.50275 0.79194 45 3S 1.36735 0.00000 1.94508 -6.15218 -0.89231 46 4PX 0.00000 -0.15248 0.00000 0.00000 0.00000 47 4PY -0.30050 0.00000 -0.06537 -0.00338 0.00176 48 4PZ 0.02304 0.00000 0.17214 0.30959 -0.17042 49 5PX 0.00000 -0.09300 0.00000 0.00000 0.00000 50 5PY 0.44256 0.00000 0.69796 -1.59794 -0.13300 51 5PZ 0.94100 0.00000 0.46852 -2.23449 -0.69760 52 6D 0 -0.20124 0.00000 -0.20446 -0.38676 0.38000 53 6D+1 0.00000 -0.77949 0.00000 0.00000 0.00000 54 6D-1 0.05319 0.00000 -0.24006 0.44759 0.14201 55 6D+2 -0.21250 0.00000 -0.47060 0.51863 0.30311 56 6D-2 0.00000 -0.49441 0.00000 0.00000 0.00000 57 5 O 1S -0.02972 0.00000 0.00000 0.00000 0.01592 58 2S -1.71228 0.00000 0.00000 0.00000 0.07790 59 3S 3.82639 0.00000 0.00000 0.00000 -0.66564 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 0.00000 0.14524 0.36108 0.00000 62 4PZ 0.11621 0.00000 0.00000 0.00000 0.08811 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00000 0.00000 -1.49269 -0.22260 0.00000 65 5PZ -1.07543 0.00000 0.00000 0.00000 0.20306 66 6D 0 -0.02279 0.00000 0.00000 0.00000 0.11239 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.00000 0.03601 0.06732 0.00000 69 6D+2 0.23709 0.00000 0.00000 0.00000 -0.09175 70 6D-2 0.00000 -0.02250 0.00000 0.00000 0.00000 71 6 H 1S -0.24828 0.00000 -0.08286 0.19537 -0.69765 72 2S -0.45565 0.00000 0.02560 -0.24274 -0.26264 73 3PX 0.00000 -0.38189 0.00000 0.00000 0.00000 74 3PY 0.16133 0.00000 0.39423 -0.18622 0.65538 75 3PZ 0.24477 0.00000 -0.28460 -0.54119 0.53646 76 7 H 1S -0.24828 0.00000 0.08286 -0.19537 -0.69765 77 2S -0.45565 0.00000 -0.02560 0.24274 -0.26264 78 3PX 0.00000 0.38189 0.00000 0.00000 0.00000 79 3PY -0.16133 0.00000 0.39423 -0.18622 -0.65538 80 3PZ 0.24477 0.00000 0.28460 0.54119 0.53646 81 8 H 1S 0.00410 0.00000 0.12342 -0.19729 -0.36266 82 2S 0.24493 0.00000 0.02108 0.39451 -0.27705 83 3PX 0.00000 0.54581 0.00000 0.00000 0.00000 84 3PY -0.13283 0.00000 -0.08278 0.39313 0.52333 85 3PZ -0.31422 0.00000 0.44907 -0.22275 -0.14074 86 9 H 1S 0.00410 0.00000 -0.12342 0.19729 -0.36266 87 2S 0.24493 0.00000 -0.02108 -0.39451 -0.27705 88 3PX 0.00000 -0.54581 0.00000 0.00000 0.00000 89 3PY 0.13283 0.00000 -0.08278 0.39313 -0.52333 90 3PZ -0.31422 0.00000 -0.44907 0.22275 -0.14074 81 82 83 84 85 (A1)--V (B2)--V (B2)--V (A1)--V (B1)--V Eigenvalues -- 2.82680 2.94192 2.98538 3.00135 3.24217 1 1 C 1S 0.01729 -0.04852 0.02569 -0.02129 0.00000 2 2S 0.32929 -0.72327 -0.48729 0.32424 0.00000 3 3S -0.35901 0.54432 -0.97856 0.89616 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.08049 5 4PY 0.05657 0.39177 -0.55674 0.37848 0.00000 6 4PZ -0.20621 0.53162 -0.19040 0.00046 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.15003 8 5PY -0.04493 0.17564 -0.10764 0.19725 0.00000 9 5PZ 0.23476 -0.56882 -0.22731 0.10043 0.00000 10 6D 0 0.23723 -0.40045 -0.04702 0.29216 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.06362 12 6D-1 0.52668 -0.29897 -0.67373 0.91596 0.00000 13 6D+2 0.20834 -0.32864 0.49231 -0.24831 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 -0.39568 15 2 C 1S 0.01729 0.04852 -0.02569 -0.02129 0.00000 16 2S 0.32929 0.72327 0.48729 0.32424 0.00000 17 3S -0.35901 -0.54432 0.97856 0.89616 0.00000 18 4PX 0.00000 0.00000 0.00000 0.00000 0.08049 19 4PY -0.05657 0.39177 -0.55674 -0.37848 0.00000 20 4PZ -0.20621 -0.53162 0.19040 0.00046 0.00000 21 5PX 0.00000 0.00000 0.00000 0.00000 0.15003 22 5PY 0.04493 0.17564 -0.10764 -0.19725 0.00000 23 5PZ 0.23476 0.56882 0.22731 0.10043 0.00000 24 6D 0 0.23723 0.40045 0.04702 0.29216 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.06362 26 6D-1 -0.52668 -0.29897 -0.67373 -0.91596 0.00000 27 6D+2 0.20834 0.32864 -0.49231 -0.24831 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.39568 29 3 C 1S -0.03863 -0.02224 0.02782 0.00114 0.00000 30 2S -0.16949 -0.15759 -0.11639 -0.63402 0.00000 31 3S 1.16307 0.88224 -0.79272 -0.58654 0.00000 32 4PX 0.00000 0.00000 0.00000 0.00000 -0.00093 33 4PY 0.48088 0.60896 -0.19635 -0.23239 0.00000 34 4PZ -0.77744 0.19440 0.55310 0.09550 0.00000 35 5PX 0.00000 0.00000 0.00000 0.00000 -0.04584 36 5PY 0.35256 -0.93916 -0.00658 -0.08114 0.00000 37 5PZ -0.12654 -0.27401 0.14814 -0.00229 0.00000 38 6D 0 -0.13400 1.08411 0.08944 -0.61517 0.00000 39 6D+1 0.00000 0.00000 0.00000 0.00000 -0.10755 40 6D-1 -0.44610 0.30127 0.54068 0.45489 0.00000 41 6D+2 -0.44224 0.41086 0.37758 0.02498 0.00000 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.05541 43 4 C 1S -0.03863 0.02224 -0.02782 0.00114 0.00000 44 2S -0.16949 0.15759 0.11639 -0.63402 0.00000 45 3S 1.16307 -0.88224 0.79272 -0.58654 0.00000 46 4PX 0.00000 0.00000 0.00000 0.00000 -0.00093 47 4PY -0.48088 0.60896 -0.19635 0.23239 0.00000 48 4PZ -0.77744 -0.19440 -0.55310 0.09550 0.00000 49 5PX 0.00000 0.00000 0.00000 0.00000 -0.04584 50 5PY -0.35256 -0.93916 -0.00658 0.08114 0.00000 51 5PZ -0.12654 0.27401 -0.14814 -0.00229 0.00000 52 6D 0 -0.13400 -1.08411 -0.08944 -0.61517 0.00000 53 6D+1 0.00000 0.00000 0.00000 0.00000 -0.10755 54 6D-1 0.44610 0.30127 0.54068 -0.45489 0.00000 55 6D+2 -0.44224 -0.41086 -0.37758 0.02498 0.00000 56 6D-2 0.00000 0.00000 0.00000 0.00000 -0.05541 57 5 O 1S -0.02024 0.00000 0.00000 -0.01404 0.00000 58 2S 0.49875 0.00000 0.00000 0.25390 0.00000 59 3S -0.12462 0.00000 0.00000 0.02827 0.00000 60 4PX 0.00000 0.00000 0.00000 0.00000 0.07682 61 4PY 0.00000 -0.29630 -0.22212 0.00000 0.00000 62 4PZ -0.27546 0.00000 0.00000 -0.06505 0.00000 63 5PX 0.00000 0.00000 0.00000 0.00000 -0.43124 64 5PY 0.00000 0.57982 0.34241 0.00000 0.00000 65 5PZ -0.01799 0.00000 0.00000 -0.30927 0.00000 66 6D 0 -0.01977 0.00000 0.00000 0.41640 0.00000 67 6D+1 0.00000 0.00000 0.00000 0.00000 1.02608 68 6D-1 0.00000 -0.01950 -0.09618 0.00000 0.00000 69 6D+2 -0.15975 0.00000 0.00000 -0.10468 0.00000 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 H 1S -0.13242 -0.19700 1.05008 -0.88055 0.00000 72 2S 0.00627 -0.03686 0.34146 -0.28933 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.12165 74 3PY 0.24798 0.02500 -0.83795 0.73861 0.00000 75 3PZ -0.21714 0.39102 -0.32145 0.00286 0.00000 76 7 H 1S -0.13242 0.19700 -1.05008 -0.88055 0.00000 77 2S 0.00627 0.03686 -0.34146 -0.28933 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.12165 79 3PY -0.24798 0.02500 -0.83795 -0.73861 0.00000 80 3PZ -0.21714 -0.39102 0.32145 0.00286 0.00000 81 8 H 1S -0.88045 -0.17553 0.73756 0.74182 0.00000 82 2S -0.43068 0.00546 0.24173 0.15006 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 -0.05675 84 3PY 0.29933 0.62417 -0.23628 -0.53682 0.00000 85 3PZ -0.80377 0.23644 0.61978 0.37093 0.00000 86 9 H 1S -0.88045 0.17553 -0.73756 0.74182 0.00000 87 2S -0.43068 -0.00546 -0.24173 0.15006 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 -0.05675 89 3PY -0.29933 0.62417 -0.23628 0.53682 0.00000 90 3PZ -0.80377 -0.23644 -0.61978 0.37093 0.00000 86 87 88 89 90 (A2)--V (A1)--V (B2)--V (B2)--V (A1)--V Eigenvalues -- 3.28577 3.48382 3.69593 3.77000 3.83420 1 1 C 1S 0.00000 0.03559 0.04953 0.03221 -0.00688 2 2S 0.00000 -0.48384 -0.07208 -0.17633 -0.15238 3 3S 0.00000 -1.48340 -2.39364 -1.27811 -0.60727 4 4PX -0.04380 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.21093 -0.19892 0.39564 -0.23307 6 4PZ 0.00000 -0.33484 -0.22145 -0.26442 -0.02542 7 5PX -0.05875 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.35645 0.43068 0.88294 -0.10968 9 5PZ 0.00000 0.18197 0.70793 -0.19839 0.25190 10 6D 0 0.00000 -0.04419 0.35156 0.05639 0.52144 11 6D+1 -0.30623 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 -0.09658 -0.98114 0.60040 -0.63468 13 6D+2 0.00000 0.45697 0.69769 0.19170 0.42755 14 6D-2 0.23892 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 0.03559 -0.04953 -0.03221 -0.00688 16 2S 0.00000 -0.48384 0.07208 0.17633 -0.15238 17 3S 0.00000 -1.48340 2.39364 1.27811 -0.60727 18 4PX 0.04380 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 -0.21093 -0.19892 0.39564 0.23307 20 4PZ 0.00000 -0.33484 0.22145 0.26442 -0.02542 21 5PX 0.05875 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 -0.35645 0.43068 0.88294 0.10968 23 5PZ 0.00000 0.18197 -0.70793 0.19839 0.25190 24 6D 0 0.00000 -0.04419 -0.35156 -0.05639 0.52144 25 6D+1 0.30623 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.09658 -0.98114 0.60040 0.63468 27 6D+2 0.00000 0.45697 -0.69769 -0.19170 0.42755 28 6D-2 0.23892 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.00000 -0.00969 -0.05829 -0.02827 -0.02156 30 2S 0.00000 0.05909 0.22209 -0.22661 -0.00637 31 3S 0.00000 0.78140 3.61653 1.56376 0.67910 32 4PX -0.01853 0.00000 0.00000 0.00000 0.00000 33 4PY 0.00000 0.03716 0.24395 -0.06955 -0.05068 34 4PZ 0.00000 0.08243 -0.23520 -0.14683 -0.21457 35 5PX -0.00242 0.00000 0.00000 0.00000 0.00000 36 5PY 0.00000 0.07216 -0.33779 -0.82854 0.09629 37 5PZ 0.00000 0.28473 0.83160 0.52462 0.11300 38 6D 0 0.00000 0.12423 0.71156 -0.11583 0.32762 39 6D+1 -0.06838 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00000 -0.07353 -1.67559 0.11690 -0.41304 41 6D+2 0.00000 -0.03761 -0.30339 -0.17645 -0.01470 42 6D-2 -0.17405 0.00000 0.00000 0.00000 0.00000 43 4 C 1S 0.00000 -0.00969 0.05829 0.02827 -0.02156 44 2S 0.00000 0.05909 -0.22209 0.22661 -0.00637 45 3S 0.00000 0.78140 -3.61653 -1.56376 0.67910 46 4PX 0.01853 0.00000 0.00000 0.00000 0.00000 47 4PY 0.00000 -0.03716 0.24395 -0.06955 0.05068 48 4PZ 0.00000 0.08243 0.23520 0.14683 -0.21457 49 5PX 0.00242 0.00000 0.00000 0.00000 0.00000 50 5PY 0.00000 -0.07216 -0.33779 -0.82854 -0.09629 51 5PZ 0.00000 0.28473 -0.83160 -0.52462 0.11300 52 6D 0 0.00000 0.12423 -0.71156 0.11583 0.32762 53 6D+1 0.06838 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.00000 0.07353 -1.67559 0.11690 0.41304 55 6D+2 0.00000 -0.03761 0.30339 0.17645 -0.01470 56 6D-2 -0.17405 0.00000 0.00000 0.00000 0.00000 57 5 O 1S 0.00000 -0.05242 0.00000 0.00000 0.01131 58 2S 0.00000 -0.99000 0.00000 0.00000 0.02287 59 3S 0.00000 2.47658 0.00000 0.00000 -0.37142 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 0.00000 -0.13939 0.07322 0.00000 62 4PZ 0.00000 0.03596 0.00000 0.00000 0.04888 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00000 0.00000 -0.17635 1.40450 0.00000 65 5PZ 0.00000 -1.00362 0.00000 0.00000 -0.24195 66 6D 0 0.00000 0.46409 0.00000 0.00000 0.87034 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.00000 -0.06650 -1.19913 0.00000 69 6D+2 0.00000 -0.87560 0.00000 0.00000 0.60883 70 6D-2 1.04529 0.00000 0.00000 0.00000 0.00000 71 6 H 1S 0.00000 0.45319 1.03741 -0.20313 0.67101 72 2S 0.00000 0.08133 -0.00941 -0.16032 0.06110 73 3PX -0.00064 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 -0.33535 -0.59072 0.15263 -0.27880 75 3PZ 0.00000 -0.15130 -0.29454 -0.05414 -0.32889 76 7 H 1S 0.00000 0.45319 -1.03741 0.20313 0.67101 77 2S 0.00000 0.08133 0.00941 0.16032 0.06110 78 3PX 0.00064 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.33535 -0.59072 0.15263 0.27880 80 3PZ 0.00000 -0.15130 0.29454 0.05414 -0.32889 81 8 H 1S 0.00000 -0.14300 -1.56415 0.07095 -0.44107 82 2S 0.00000 -0.00581 -0.03827 0.17540 -0.05256 83 3PX 0.03692 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.04254 0.56589 -0.01100 0.24463 85 3PZ 0.00000 -0.06687 -0.77571 -0.03643 -0.14286 86 9 H 1S 0.00000 -0.14300 1.56415 -0.07095 -0.44107 87 2S 0.00000 -0.00581 0.03827 -0.17540 -0.05256 88 3PX -0.03692 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 -0.04254 0.56589 -0.01100 -0.24463 90 3PZ 0.00000 -0.06687 0.77571 0.03643 -0.14286 Beta Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -20.62198 -11.28921 -11.28916 -11.23282 -11.23187 1 1 C 1S 0.00003 0.70514 0.70508 -0.00925 -0.00927 2 2S 0.00028 0.01273 0.01245 -0.00049 -0.00039 3 3S 0.00253 -0.00663 -0.00224 0.00245 0.00233 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY -0.00023 -0.00053 -0.00069 -0.00003 0.00007 6 4PZ 0.00021 0.00064 0.00070 0.00010 -0.00001 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY -0.00158 0.00138 -0.00156 -0.00088 -0.00091 9 5PZ -0.00027 0.00249 -0.00056 -0.00126 -0.00079 10 6D 0 0.00005 0.00017 0.00011 -0.00007 -0.00001 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00034 0.00035 0.00021 -0.00026 -0.00033 13 6D+2 -0.00009 -0.00044 -0.00067 0.00019 0.00033 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00003 -0.70514 0.70508 -0.00925 0.00927 16 2S 0.00028 -0.01273 0.01245 -0.00049 0.00039 17 3S 0.00253 0.00663 -0.00224 0.00245 -0.00233 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00023 -0.00053 0.00069 0.00003 0.00007 20 4PZ 0.00021 -0.00064 0.00070 0.00010 0.00001 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00158 0.00138 0.00156 0.00088 -0.00091 23 5PZ -0.00027 -0.00249 -0.00056 -0.00126 0.00079 24 6D 0 0.00005 -0.00017 0.00011 -0.00007 0.00001 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 -0.00034 0.00035 -0.00021 0.00026 -0.00033 27 6D+2 -0.00009 0.00044 -0.00067 0.00019 -0.00033 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.00000 0.00895 0.00894 0.70502 0.70518 30 2S -0.00007 -0.00024 0.00008 0.01291 0.01326 31 3S -0.00099 0.00335 -0.00045 -0.00551 -0.00854 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY -0.00005 0.00003 -0.00013 -0.00001 -0.00005 34 4PZ -0.00019 -0.00004 -0.00002 -0.00001 0.00004 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY 0.00048 0.00077 0.00051 -0.00009 0.00197 37 5PZ -0.00091 0.00238 -0.00043 -0.00116 -0.00140 38 6D 0 -0.00008 -0.00015 -0.00027 0.00040 0.00044 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 -0.00001 0.00042 0.00023 -0.00021 -0.00076 41 6D+2 -0.00008 0.00017 0.00015 -0.00001 -0.00061 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S 0.00000 -0.00895 0.00894 0.70502 -0.70518 44 2S -0.00007 0.00024 0.00008 0.01291 -0.01326 45 3S -0.00099 -0.00335 -0.00045 -0.00551 0.00854 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY 0.00005 0.00003 0.00013 0.00001 -0.00005 48 4PZ -0.00019 0.00004 -0.00002 -0.00001 -0.00004 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY -0.00048 0.00077 -0.00051 0.00009 0.00197 51 5PZ -0.00091 -0.00238 -0.00043 -0.00116 0.00140 52 6D 0 -0.00008 0.00015 -0.00027 0.00040 -0.00044 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.00001 0.00042 -0.00023 0.00021 -0.00076 55 6D+2 -0.00008 -0.00017 0.00015 -0.00001 0.00061 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 O 1S 0.99718 0.00000 -0.00011 0.00002 0.00000 58 2S 0.01620 0.00000 0.00120 0.00010 0.00000 59 3S -0.00672 0.00000 -0.00308 -0.00068 0.00000 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 0.00039 0.00000 0.00000 0.00000 62 4PZ -0.00153 0.00000 -0.00025 -0.00005 0.00000 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00000 -0.00138 0.00000 0.00000 -0.00031 65 5PZ 0.00195 0.00000 0.00191 0.00036 0.00000 66 6D 0 0.00000 0.00000 -0.00019 0.00008 0.00000 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.00026 0.00000 0.00000 -0.00002 69 6D+2 0.00008 0.00000 0.00035 0.00002 0.00000 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 H 1S -0.00021 -0.00066 -0.00031 0.00021 0.00026 72 2S 0.00033 0.00004 0.00145 0.00045 0.00028 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00023 0.00044 0.00042 -0.00015 -0.00015 75 3PZ -0.00005 -0.00003 0.00010 -0.00003 -0.00007 76 7 H 1S -0.00021 0.00066 -0.00031 0.00021 -0.00026 77 2S 0.00033 -0.00004 0.00145 0.00045 -0.00028 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY -0.00023 0.00044 -0.00042 0.00015 -0.00015 80 3PZ -0.00005 0.00003 0.00010 -0.00003 0.00007 81 8 H 1S -0.00011 0.00026 0.00016 -0.00046 -0.00083 82 2S -0.00034 0.00035 -0.00011 0.00073 0.00027 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY -0.00001 -0.00015 -0.00012 0.00030 0.00036 85 3PZ -0.00001 0.00011 0.00017 -0.00022 -0.00055 86 9 H 1S -0.00011 -0.00026 0.00016 -0.00046 0.00083 87 2S -0.00034 -0.00035 -0.00011 0.00073 -0.00027 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00001 -0.00015 0.00012 -0.00030 0.00036 90 3PZ -0.00001 -0.00011 0.00017 -0.00022 0.00055 6 7 8 9 10 (A1)--O (A1)--O (B2)--O (B2)--O (A1)--O Eigenvalues -- -1.45745 -1.08349 -1.00360 -0.80506 -0.77930 1 1 C 1S -0.06871 -0.05301 -0.13036 -0.02213 -0.09619 2 2S 0.13071 0.11247 0.26265 0.04570 0.20571 3 3S 0.02705 0.04921 0.20142 0.06168 0.16245 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY -0.09376 -0.00955 -0.02309 -0.03416 0.11034 6 4PZ 0.04362 -0.13591 -0.01126 0.23103 -0.01649 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00424 0.01707 -0.03869 -0.02550 0.03349 9 5PZ 0.01158 -0.02302 -0.04270 0.03103 -0.01590 10 6D 0 -0.00265 0.00894 0.01372 -0.00626 -0.00003 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 -0.02278 0.02216 -0.00967 -0.02289 0.00982 13 6D+2 -0.01519 -0.00014 -0.00627 -0.01092 -0.00270 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S -0.06871 -0.05301 0.13036 0.02213 -0.09619 16 2S 0.13071 0.11247 -0.26265 -0.04570 0.20571 17 3S 0.02705 0.04921 -0.20142 -0.06168 0.16245 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.09376 0.00955 -0.02309 -0.03416 -0.11034 20 4PZ 0.04362 -0.13591 0.01126 -0.23103 -0.01649 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY -0.00424 -0.01707 -0.03869 -0.02550 -0.03349 23 5PZ 0.01158 -0.02302 0.04270 -0.03103 -0.01590 24 6D 0 -0.00265 0.00894 -0.01372 0.00626 -0.00003 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.02278 -0.02216 -0.00967 -0.02289 -0.00982 27 6D+2 -0.01519 -0.00014 0.00627 0.01092 -0.00270 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S -0.02347 -0.13320 -0.06842 0.09391 0.05316 30 2S 0.04895 0.25748 0.13462 -0.18518 -0.10820 31 3S 0.03185 0.16691 0.05396 -0.19649 -0.10139 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY -0.01096 -0.06705 0.07152 -0.11595 0.12505 34 4PZ 0.03543 0.05821 0.07928 -0.00353 0.16317 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY -0.00487 -0.02460 0.00865 -0.02615 0.04326 37 5PZ 0.01526 0.02242 0.00926 -0.03411 0.04193 38 6D 0 0.00626 -0.00028 0.01726 -0.00816 0.01152 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00048 0.00286 0.00729 -0.00407 0.00549 41 6D+2 -0.00041 -0.01542 0.00638 -0.00160 0.01132 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S -0.02347 -0.13320 0.06842 -0.09391 0.05316 44 2S 0.04895 0.25748 -0.13462 0.18518 -0.10820 45 3S 0.03185 0.16691 -0.05396 0.19649 -0.10139 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY 0.01096 0.06705 0.07152 -0.11595 -0.12505 48 4PZ 0.03543 0.05821 -0.07928 0.00353 0.16317 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY 0.00487 0.02460 0.00865 -0.02615 -0.04326 51 5PZ 0.01526 0.02242 -0.00926 0.03411 0.04193 52 6D 0 0.00626 -0.00028 -0.01726 0.00816 0.01152 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 -0.00048 -0.00286 0.00729 -0.00407 -0.00549 55 6D+2 -0.00041 -0.01542 -0.00638 0.00160 0.01132 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 O 1S -0.19285 0.07573 0.00000 0.00000 0.05614 58 2S 0.40248 -0.16867 0.00000 0.00000 -0.12923 59 3S 0.41751 -0.18509 0.00000 0.00000 -0.17484 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 0.00000 0.22827 0.29921 0.00000 62 4PZ -0.09505 -0.05959 0.00000 0.00000 -0.10214 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00000 0.00000 0.11322 0.16249 0.00000 65 5PZ -0.04534 -0.03523 0.00000 0.00000 -0.07315 66 6D 0 0.00429 0.00538 0.00000 0.00000 0.00179 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.00000 -0.01940 -0.01494 0.00000 69 6D+2 -0.00946 0.00097 0.00000 0.00000 -0.00434 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 H 1S 0.02500 0.01414 0.12454 0.07929 0.19091 72 2S -0.00484 -0.00742 0.03030 0.02714 0.03696 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY -0.00806 -0.00008 -0.01525 -0.00922 -0.01660 75 3PZ 0.00025 -0.00313 -0.00758 0.00074 -0.00960 76 7 H 1S 0.02500 0.01414 -0.12454 -0.07929 0.19091 77 2S -0.00484 -0.00742 -0.03030 -0.02714 0.03696 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00806 0.00008 -0.01525 -0.00922 0.01660 80 3PZ 0.00025 -0.00313 0.00758 -0.00074 -0.00960 81 8 H 1S 0.00537 0.08102 0.05900 -0.16263 -0.10515 82 2S 0.00364 0.00824 0.00701 -0.03893 -0.02525 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY -0.00014 -0.00907 -0.00221 0.01028 0.00938 85 3PZ 0.00133 0.00936 0.00920 -0.01535 -0.00623 86 9 H 1S 0.00537 0.08102 -0.05900 0.16263 -0.10515 87 2S 0.00364 0.00824 -0.00701 0.03893 -0.02525 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00014 0.00907 -0.00221 0.01028 -0.00938 90 3PZ 0.00133 0.00936 -0.00920 0.01535 -0.00623 11 12 13 14 15 (A1)--O (B1)--O (B2)--O (B2)--O (A1)--O Eigenvalues -- -0.73722 -0.62834 -0.60645 -0.57419 -0.56220 1 1 C 1S -0.01205 0.00000 0.02641 -0.03124 0.00806 2 2S 0.01791 0.00000 -0.04952 0.07744 -0.01916 3 3S 0.05630 0.00000 -0.07783 0.09349 -0.01670 4 4PX 0.00000 0.19556 0.00000 0.00000 0.00000 5 4PY 0.20506 0.00000 -0.27796 -0.14575 0.09122 6 4PZ 0.08107 0.00000 0.04351 -0.21864 -0.05549 7 5PX 0.00000 0.10062 0.00000 0.00000 0.00000 8 5PY 0.04367 0.00000 -0.09110 -0.06647 0.01419 9 5PZ 0.02545 0.00000 0.02270 -0.08060 0.01960 10 6D 0 0.01416 0.00000 0.01319 0.00592 0.01240 11 6D+1 0.00000 0.00738 0.00000 0.00000 0.00000 12 6D-1 -0.00020 0.00000 -0.04082 0.00649 0.02597 13 6D+2 0.01617 0.00000 -0.00011 0.00483 0.01252 14 6D-2 0.00000 -0.02810 0.00000 0.00000 0.00000 15 2 C 1S -0.01205 0.00000 -0.02641 0.03124 0.00806 16 2S 0.01791 0.00000 0.04952 -0.07744 -0.01916 17 3S 0.05630 0.00000 0.07783 -0.09349 -0.01670 18 4PX 0.00000 0.19556 0.00000 0.00000 0.00000 19 4PY -0.20506 0.00000 -0.27796 -0.14575 -0.09122 20 4PZ 0.08107 0.00000 -0.04351 0.21864 -0.05549 21 5PX 0.00000 0.10062 0.00000 0.00000 0.00000 22 5PY -0.04367 0.00000 -0.09110 -0.06647 -0.01419 23 5PZ 0.02545 0.00000 -0.02270 0.08060 0.01960 24 6D 0 0.01416 0.00000 -0.01319 -0.00592 0.01240 25 6D+1 0.00000 0.00738 0.00000 0.00000 0.00000 26 6D-1 0.00020 0.00000 -0.04082 0.00649 -0.02597 27 6D+2 0.01617 0.00000 0.00011 -0.00483 0.01252 28 6D-2 0.00000 0.02810 0.00000 0.00000 0.00000 29 3 C 1S -0.02657 0.00000 -0.03282 0.00422 -0.01923 30 2S 0.04569 0.00000 0.06927 -0.00040 0.04408 31 3S 0.05736 0.00000 0.10801 -0.04642 0.06635 32 4PX 0.00000 0.11053 0.00000 0.00000 0.00000 33 4PY 0.08832 0.00000 0.02881 -0.04289 -0.25908 34 4PZ -0.16385 0.00000 -0.07028 0.28885 0.13754 35 5PX 0.00000 0.05161 0.00000 0.00000 0.00000 36 5PY 0.02810 0.00000 -0.00553 -0.01104 -0.08567 37 5PZ -0.05281 0.00000 -0.01100 0.08308 0.05785 38 6D 0 -0.00396 0.00000 0.00954 0.00963 -0.01188 39 6D+1 0.00000 0.01254 0.00000 0.00000 0.00000 40 6D-1 0.00568 0.00000 -0.02225 0.02649 0.00260 41 6D+2 -0.00164 0.00000 0.00569 0.00716 -0.01083 42 6D-2 0.00000 -0.00334 0.00000 0.00000 0.00000 43 4 C 1S -0.02657 0.00000 0.03282 -0.00422 -0.01923 44 2S 0.04569 0.00000 -0.06927 0.00040 0.04408 45 3S 0.05736 0.00000 -0.10801 0.04642 0.06635 46 4PX 0.00000 0.11053 0.00000 0.00000 0.00000 47 4PY -0.08832 0.00000 0.02881 -0.04289 0.25908 48 4PZ -0.16385 0.00000 0.07028 -0.28885 0.13754 49 5PX 0.00000 0.05161 0.00000 0.00000 0.00000 50 5PY -0.02810 0.00000 -0.00553 -0.01104 0.08567 51 5PZ -0.05281 0.00000 0.01100 -0.08308 0.05785 52 6D 0 -0.00396 0.00000 -0.00954 -0.00963 -0.01188 53 6D+1 0.00000 0.01254 0.00000 0.00000 0.00000 54 6D-1 -0.00568 0.00000 -0.02225 0.02649 -0.00260 55 6D+2 -0.00164 0.00000 -0.00569 -0.00716 -0.01083 56 6D-2 0.00000 0.00334 0.00000 0.00000 0.00000 57 5 O 1S -0.02925 0.00000 0.00000 0.00000 -0.02078 58 2S 0.06918 0.00000 0.00000 0.00000 0.05069 59 3S 0.10091 0.00000 0.00000 0.00000 0.07621 60 4PX 0.00000 0.49482 0.00000 0.00000 0.00000 61 4PY 0.00000 0.00000 0.33667 -0.02139 0.00000 62 4PZ 0.28121 0.00000 0.00000 0.00000 0.40442 63 5PX 0.00000 0.33570 0.00000 0.00000 0.00000 64 5PY 0.00000 0.00000 0.18834 -0.02235 0.00000 65 5PZ 0.17798 0.00000 0.00000 0.00000 0.28452 66 6D 0 -0.01589 0.00000 0.00000 0.00000 -0.01244 67 6D+1 0.00000 -0.02149 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.00000 -0.01792 -0.00620 0.00000 69 6D+2 -0.00160 0.00000 0.00000 0.00000 0.00221 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 H 1S 0.17108 0.00000 -0.23579 -0.14196 0.03862 72 2S 0.04594 0.00000 -0.08264 -0.04798 0.02536 73 3PX 0.00000 0.00775 0.00000 0.00000 0.00000 74 3PY -0.01389 0.00000 0.01113 0.00954 0.00124 75 3PZ -0.01064 0.00000 0.01013 0.00070 -0.00657 76 7 H 1S 0.17108 0.00000 0.23579 0.14196 0.03862 77 2S 0.04594 0.00000 0.08264 0.04798 0.02536 78 3PX 0.00000 0.00775 0.00000 0.00000 0.00000 79 3PY 0.01389 0.00000 0.01113 0.00954 -0.00124 80 3PZ -0.01064 0.00000 -0.01013 -0.00070 -0.00657 81 8 H 1S 0.16272 0.00000 0.11640 -0.23461 -0.21248 82 2S 0.03704 0.00000 0.05184 -0.09984 -0.08592 83 3PX 0.00000 0.00385 0.00000 0.00000 0.00000 84 3PY -0.00935 0.00000 -0.00334 0.01282 0.00566 85 3PZ 0.01166 0.00000 0.00581 -0.00732 -0.01416 86 9 H 1S 0.16272 0.00000 -0.11640 0.23461 -0.21248 87 2S 0.03704 0.00000 -0.05184 0.09984 -0.08592 88 3PX 0.00000 0.00385 0.00000 0.00000 0.00000 89 3PY 0.00935 0.00000 -0.00334 0.01282 -0.00566 90 3PZ 0.01166 0.00000 -0.00581 0.00732 -0.01416 16 17 18 19 20 (A1)--O (B1)--O (A2)--O (B1)--V (A1)--V Eigenvalues -- -0.53663 -0.39441 -0.31733 0.16165 0.20280 1 1 C 1S 0.00609 0.00000 0.00000 0.00000 0.04087 2 2S -0.01472 0.00000 0.00000 0.00000 -0.04352 3 3S -0.00378 0.00000 0.00000 0.00000 -0.77937 4 4PX 0.00000 -0.11307 0.35105 0.31847 0.00000 5 4PY -0.03935 0.00000 0.00000 0.00000 -0.10374 6 4PZ -0.25140 0.00000 0.00000 0.00000 -0.04641 7 5PX 0.00000 -0.05874 0.28996 0.55382 0.00000 8 5PY -0.05250 0.00000 0.00000 0.00000 -0.31544 9 5PZ -0.06841 0.00000 0.00000 0.00000 -0.20766 10 6D 0 0.02205 0.00000 0.00000 0.00000 -0.00517 11 6D+1 0.00000 0.03500 -0.01412 -0.00074 0.00000 12 6D-1 -0.00686 0.00000 0.00000 0.00000 0.00047 13 6D+2 0.01600 0.00000 0.00000 0.00000 0.00177 14 6D-2 0.00000 -0.00591 -0.00835 0.01718 0.00000 15 2 C 1S 0.00609 0.00000 0.00000 0.00000 0.04087 16 2S -0.01472 0.00000 0.00000 0.00000 -0.04352 17 3S -0.00378 0.00000 0.00000 0.00000 -0.77937 18 4PX 0.00000 -0.11307 -0.35105 0.31847 0.00000 19 4PY 0.03935 0.00000 0.00000 0.00000 0.10374 20 4PZ -0.25140 0.00000 0.00000 0.00000 -0.04641 21 5PX 0.00000 -0.05874 -0.28996 0.55382 0.00000 22 5PY 0.05250 0.00000 0.00000 0.00000 0.31544 23 5PZ -0.06841 0.00000 0.00000 0.00000 -0.20766 24 6D 0 0.02205 0.00000 0.00000 0.00000 -0.00517 25 6D+1 0.00000 0.03500 0.01412 -0.00074 0.00000 26 6D-1 0.00686 0.00000 0.00000 0.00000 -0.00047 27 6D+2 0.01600 0.00000 0.00000 0.00000 0.00177 28 6D-2 0.00000 0.00591 -0.00835 -0.01718 0.00000 29 3 C 1S -0.00423 0.00000 0.00000 0.00000 0.03676 30 2S 0.00385 0.00000 0.00000 0.00000 -0.02934 31 3S 0.01341 0.00000 0.00000 0.00000 -0.84319 32 4PX 0.00000 -0.31912 0.22651 -0.17541 0.00000 33 4PY 0.27689 0.00000 0.00000 0.00000 -0.07153 34 4PZ 0.15955 0.00000 0.00000 0.00000 0.11622 35 5PX 0.00000 -0.23414 0.19784 -0.34321 0.00000 36 5PY 0.13421 0.00000 0.00000 0.00000 -0.27152 37 5PZ 0.05639 0.00000 0.00000 0.00000 0.37755 38 6D 0 0.01694 0.00000 0.00000 0.00000 -0.00056 39 6D+1 0.00000 -0.01450 0.02503 0.02687 0.00000 40 6D-1 -0.00289 0.00000 0.00000 0.00000 -0.00319 41 6D+2 0.01028 0.00000 0.00000 0.00000 0.00362 42 6D-2 0.00000 0.01655 0.01981 0.02477 0.00000 43 4 C 1S -0.00423 0.00000 0.00000 0.00000 0.03676 44 2S 0.00385 0.00000 0.00000 0.00000 -0.02934 45 3S 0.01341 0.00000 0.00000 0.00000 -0.84319 46 4PX 0.00000 -0.31912 -0.22651 -0.17541 0.00000 47 4PY -0.27689 0.00000 0.00000 0.00000 0.07153 48 4PZ 0.15955 0.00000 0.00000 0.00000 0.11622 49 5PX 0.00000 -0.23414 -0.19784 -0.34321 0.00000 50 5PY -0.13421 0.00000 0.00000 0.00000 0.27152 51 5PZ 0.05639 0.00000 0.00000 0.00000 0.37755 52 6D 0 0.01694 0.00000 0.00000 0.00000 -0.00056 53 6D+1 0.00000 -0.01450 -0.02503 0.02687 0.00000 54 6D-1 0.00289 0.00000 0.00000 0.00000 0.00319 55 6D+2 0.01028 0.00000 0.00000 0.00000 0.00362 56 6D-2 0.00000 -0.01655 0.01981 -0.02477 0.00000 57 5 O 1S -0.03647 0.00000 0.00000 0.00000 0.00413 58 2S 0.08658 0.00000 0.00000 0.00000 -0.01197 59 3S 0.12735 0.00000 0.00000 0.00000 -0.01684 60 4PX 0.00000 0.33640 0.00000 -0.27917 0.00000 61 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 4PZ 0.28230 0.00000 0.00000 0.00000 0.02728 63 5PX 0.00000 0.28789 0.00000 -0.39556 0.00000 64 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 5PZ 0.21842 0.00000 0.00000 0.00000 0.08751 66 6D 0 -0.00143 0.00000 0.00000 0.00000 0.00545 67 6D+1 0.00000 -0.00585 0.00000 -0.00380 0.00000 68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 69 6D+2 0.00895 0.00000 0.00000 0.00000 0.00528 70 6D-2 0.00000 0.00000 0.01775 0.00000 0.00000 71 6 H 1S -0.15524 0.00000 0.00000 0.00000 0.01292 72 2S -0.05037 0.00000 0.00000 0.00000 1.00155 73 3PX 0.00000 -0.00530 0.01369 0.02133 0.00000 74 3PY 0.00994 0.00000 0.00000 0.00000 -0.01127 75 3PZ -0.00182 0.00000 0.00000 0.00000 -0.00333 76 7 H 1S -0.15524 0.00000 0.00000 0.00000 0.01292 77 2S -0.05037 0.00000 0.00000 0.00000 1.00155 78 3PX 0.00000 -0.00530 -0.01369 0.02133 0.00000 79 3PY -0.00994 0.00000 0.00000 0.00000 0.01127 80 3PZ -0.00182 0.00000 0.00000 0.00000 -0.00333 81 8 H 1S 0.04169 0.00000 0.00000 0.00000 0.01666 82 2S 0.01148 0.00000 0.00000 0.00000 1.12485 83 3PX 0.00000 -0.01261 0.00867 -0.01146 0.00000 84 3PY 0.00481 0.00000 0.00000 0.00000 -0.00739 85 3PZ 0.00712 0.00000 0.00000 0.00000 0.01200 86 9 H 1S 0.04169 0.00000 0.00000 0.00000 0.01666 87 2S 0.01148 0.00000 0.00000 0.00000 1.12485 88 3PX 0.00000 -0.01261 -0.00867 -0.01146 0.00000 89 3PY -0.00481 0.00000 0.00000 0.00000 0.00739 90 3PZ 0.00712 0.00000 0.00000 0.00000 0.01200 21 22 23 24 25 (B2)--V (A1)--V (A2)--V (B2)--V (A1)--V Eigenvalues -- 0.22600 0.23315 0.23465 0.24091 0.33798 1 1 C 1S 0.03961 0.05360 0.00000 -0.01950 0.02349 2 2S -0.06992 -0.07122 0.00000 0.07679 -0.04609 3 3S -0.78652 -0.74120 0.00000 -0.64918 0.18807 4 4PX 0.00000 0.00000 -0.21869 0.00000 0.00000 5 4PY -0.14523 -0.06468 0.00000 0.02602 0.15125 6 4PZ -0.07277 -0.05484 0.00000 0.00612 -0.14466 7 5PX 0.00000 0.00000 -0.53614 0.00000 0.00000 8 5PY -0.99558 -0.68174 0.00000 0.92438 0.56460 9 5PZ -0.52909 -0.39625 0.00000 0.38365 -1.01614 10 6D 0 0.00826 -0.00031 0.00000 -0.02042 0.00150 11 6D+1 0.00000 0.00000 -0.03548 0.00000 0.00000 12 6D-1 -0.00964 -0.01715 0.00000 -0.00493 0.00472 13 6D+2 0.00403 -0.00187 0.00000 0.01061 -0.01491 14 6D-2 0.00000 0.00000 0.00140 0.00000 0.00000 15 2 C 1S -0.03961 0.05360 0.00000 0.01950 0.02349 16 2S 0.06992 -0.07122 0.00000 -0.07679 -0.04609 17 3S 0.78652 -0.74120 0.00000 0.64918 0.18807 18 4PX 0.00000 0.00000 0.21869 0.00000 0.00000 19 4PY -0.14523 0.06468 0.00000 0.02602 -0.15125 20 4PZ 0.07277 -0.05484 0.00000 -0.00612 -0.14466 21 5PX 0.00000 0.00000 0.53614 0.00000 0.00000 22 5PY -0.99558 0.68174 0.00000 0.92438 -0.56460 23 5PZ 0.52909 -0.39625 0.00000 -0.38365 -1.01614 24 6D 0 -0.00826 -0.00031 0.00000 0.02042 0.00150 25 6D+1 0.00000 0.00000 0.03548 0.00000 0.00000 26 6D-1 -0.00964 0.01715 0.00000 -0.00493 -0.00472 27 6D+2 -0.00403 -0.00187 0.00000 -0.01061 -0.01491 28 6D-2 0.00000 0.00000 0.00140 0.00000 0.00000 29 3 C 1S 0.01342 -0.03455 0.00000 0.05537 0.01173 30 2S 0.01404 0.05556 0.00000 -0.14239 0.02470 31 3S -0.93673 0.61402 0.00000 0.33847 -0.93064 32 4PX 0.00000 0.00000 0.31637 0.00000 0.00000 33 4PY -0.03266 0.06846 0.00000 -0.04234 -0.08340 34 4PZ 0.07134 -0.06760 0.00000 0.08925 -0.04462 35 5PX 0.00000 0.00000 0.81051 0.00000 0.00000 36 5PY 0.11608 0.52853 0.00000 -1.04500 -0.40565 37 5PZ 0.16315 -0.53108 0.00000 1.51945 -0.24128 38 6D 0 -0.00127 -0.00202 0.00000 0.00278 -0.02457 39 6D+1 0.00000 0.00000 -0.00886 0.00000 0.00000 40 6D-1 0.00758 -0.00903 0.00000 0.01009 0.02904 41 6D+2 0.01051 -0.00522 0.00000 -0.01984 -0.00871 42 6D-2 0.00000 0.00000 0.01675 0.00000 0.00000 43 4 C 1S -0.01342 -0.03455 0.00000 -0.05537 0.01173 44 2S -0.01404 0.05556 0.00000 0.14239 0.02470 45 3S 0.93673 0.61402 0.00000 -0.33847 -0.93064 46 4PX 0.00000 0.00000 -0.31637 0.00000 0.00000 47 4PY -0.03266 -0.06846 0.00000 -0.04234 0.08340 48 4PZ -0.07134 -0.06760 0.00000 -0.08925 -0.04462 49 5PX 0.00000 0.00000 -0.81051 0.00000 0.00000 50 5PY 0.11608 -0.52853 0.00000 -1.04500 0.40565 51 5PZ -0.16315 -0.53108 0.00000 -1.51945 -0.24128 52 6D 0 0.00127 -0.00202 0.00000 -0.00278 -0.02457 53 6D+1 0.00000 0.00000 0.00886 0.00000 0.00000 54 6D-1 0.00758 0.00903 0.00000 0.01009 -0.02904 55 6D+2 -0.01051 -0.00522 0.00000 0.01984 -0.00871 56 6D-2 0.00000 0.00000 0.01675 0.00000 0.00000 57 5 O 1S 0.00000 -0.01647 0.00000 0.00000 -0.10938 58 2S 0.00000 0.05453 0.00000 0.00000 0.12865 59 3S 0.00000 -0.00966 0.00000 0.00000 1.44721 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.03368 0.00000 0.00000 -0.01407 0.00000 62 4PZ 0.00000 -0.08554 0.00000 0.00000 -0.10858 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY 0.07069 0.00000 0.00000 0.13329 0.00000 65 5PZ 0.00000 -0.02530 0.00000 0.00000 -0.28078 66 6D 0 0.00000 0.00541 0.00000 0.00000 0.00761 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00115 0.00000 0.00000 -0.00827 0.00000 69 6D+2 0.00000 0.00561 0.00000 0.00000 0.00108 70 6D-2 0.00000 0.00000 -0.01937 0.00000 0.00000 71 6 H 1S -0.00353 0.02659 0.00000 -0.03447 0.04263 72 2S 1.74849 1.37029 0.00000 -0.85784 -0.01679 73 3PX 0.00000 0.00000 -0.01684 0.00000 0.00000 74 3PY -0.01892 -0.01271 0.00000 -0.00284 0.01697 75 3PZ -0.00935 -0.00852 0.00000 -0.00243 -0.01835 76 7 H 1S 0.00353 0.02659 0.00000 0.03447 0.04263 77 2S -1.74849 1.37029 0.00000 0.85784 -0.01679 78 3PX 0.00000 0.00000 0.01684 0.00000 0.00000 79 3PY -0.01892 0.01271 0.00000 -0.00284 -0.01697 80 3PZ 0.00935 -0.00852 0.00000 0.00243 -0.01835 81 8 H 1S -0.01296 -0.00234 0.00000 0.02568 -0.12323 82 2S 0.52424 -1.22386 0.00000 2.01460 0.20922 83 3PX 0.00000 0.00000 0.02220 0.00000 0.00000 84 3PY -0.01017 0.01271 0.00000 -0.00364 -0.00842 85 3PZ 0.01030 -0.01045 0.00000 0.00940 0.01532 86 9 H 1S 0.01296 -0.00234 0.00000 -0.02568 -0.12323 87 2S -0.52424 -1.22386 0.00000 -2.01460 0.20922 88 3PX 0.00000 0.00000 -0.02220 0.00000 0.00000 89 3PY -0.01017 -0.01271 0.00000 -0.00364 0.00842 90 3PZ -0.01030 -0.01045 0.00000 -0.00940 0.01532 26 27 28 29 30 (B2)--V (A1)--V (B2)--V (A1)--V (B2)--V Eigenvalues -- 0.36707 0.44008 0.50354 0.57966 0.60276 1 1 C 1S -0.03922 -0.06481 0.05330 -0.01981 0.09289 2 2S 0.09151 -0.00475 -0.07487 -0.22615 -0.01410 3 3S 0.42944 2.34625 -2.71076 -0.06249 -2.62958 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY -0.13360 -0.03352 0.10119 0.07577 0.11046 6 4PZ 0.02327 -0.16867 -0.02685 0.20576 -0.16310 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY -0.24374 -1.09649 0.39244 -0.16898 2.21260 9 5PZ 0.53838 -1.33012 2.89574 0.12006 0.43936 10 6D 0 -0.00881 0.02358 -0.00303 -0.01836 0.02452 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.02766 -0.03478 -0.05367 -0.12187 0.01338 13 6D+2 -0.00337 0.00429 0.00871 0.10612 -0.03342 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.03922 -0.06481 -0.05330 -0.01981 -0.09289 16 2S -0.09151 -0.00475 0.07487 -0.22615 0.01410 17 3S -0.42944 2.34625 2.71076 -0.06249 2.62958 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY -0.13360 0.03352 0.10119 -0.07577 0.11046 20 4PZ -0.02327 -0.16867 0.02685 0.20576 0.16310 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY -0.24374 1.09649 0.39244 0.16898 2.21260 23 5PZ -0.53838 -1.33012 -2.89574 0.12006 -0.43936 24 6D 0 0.00881 0.02358 0.00303 -0.01836 -0.02452 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.02766 0.03478 -0.05367 0.12187 0.01338 27 6D+2 0.00337 0.00429 -0.00871 0.10612 0.03342 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S -0.05286 0.05498 -0.03713 -0.01755 -0.09640 30 2S 0.02046 -0.06861 -0.04143 -0.22418 0.10290 31 3S 1.96320 -2.02912 2.68005 0.47455 4.34615 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY -0.16906 0.10750 0.14367 -0.08024 -0.01808 34 4PZ 0.01254 -0.05256 0.13140 -0.20586 0.07345 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY -1.69901 -0.36650 1.01072 0.31450 -2.86941 37 5PZ 0.18878 -1.75307 2.81063 0.42556 1.59324 38 6D 0 0.02166 -0.01934 0.02881 -0.07354 -0.00866 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 -0.01505 0.03407 0.02217 0.11517 0.02533 41 6D+2 -0.01324 0.04593 -0.02756 0.05494 -0.04113 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S 0.05286 0.05498 0.03713 -0.01755 0.09640 44 2S -0.02046 -0.06861 0.04143 -0.22418 -0.10290 45 3S -1.96320 -2.02912 -2.68005 0.47455 -4.34615 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY -0.16906 -0.10750 0.14367 0.08024 -0.01808 48 4PZ -0.01254 -0.05256 -0.13140 -0.20586 -0.07345 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY -1.69901 0.36650 1.01072 -0.31450 -2.86941 51 5PZ -0.18878 -1.75307 -2.81063 0.42556 -1.59324 52 6D 0 -0.02166 -0.01934 -0.02881 -0.07354 0.00866 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 -0.01505 -0.03407 0.02217 -0.11517 0.02533 55 6D+2 0.01324 0.04593 0.02756 0.05494 0.04113 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 O 1S 0.00000 0.03971 0.00000 0.02816 0.00000 58 2S 0.00000 0.01808 0.00000 -0.02061 0.00000 59 3S 0.00000 -0.90068 0.00000 -0.46360 0.00000 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY -0.26332 0.00000 -0.04765 0.00000 0.33774 62 4PZ 0.00000 0.06031 0.00000 -0.09644 0.00000 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY -0.60222 0.00000 -0.50573 0.00000 1.00608 65 5PZ 0.00000 0.51628 0.00000 0.15909 0.00000 66 6D 0 0.00000 -0.00342 0.00000 -0.02342 0.00000 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 -0.00212 0.00000 0.04706 0.00000 0.01261 69 6D+2 0.00000 0.01986 0.00000 0.00875 0.00000 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 H 1S 0.09145 -0.10440 -0.05544 -0.36229 0.22974 72 2S -0.07602 0.76937 -0.71756 0.24125 -0.85820 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00186 -0.00851 -0.01568 -0.07505 0.03289 75 3PZ 0.01821 -0.00324 -0.00189 -0.04656 0.01471 76 7 H 1S -0.09145 -0.10440 0.05544 -0.36229 -0.22974 77 2S 0.07602 0.76937 0.71756 0.24125 0.85820 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00186 0.00851 -0.01568 0.07505 0.03289 80 3PZ -0.01821 -0.00324 0.00189 -0.04656 -0.01471 81 8 H 1S 0.05431 -0.10754 -0.05205 -0.32764 -0.10910 82 2S 0.64311 -0.52418 0.63271 0.29919 1.23861 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY -0.00451 -0.03505 0.00036 -0.02785 -0.01587 85 3PZ -0.01977 0.00305 -0.00712 0.06961 0.01251 86 9 H 1S -0.05431 -0.10754 0.05205 -0.32764 0.10910 87 2S -0.64311 -0.52418 -0.63271 0.29919 -1.23861 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY -0.00451 0.03505 0.00036 0.02785 -0.01587 90 3PZ 0.01977 0.00305 0.00712 0.06961 -0.01251 31 32 33 34 35 (B1)--V (A1)--V (B2)--V (A2)--V (B2)--V Eigenvalues -- 0.67209 0.69493 0.70337 0.71760 0.75438 1 1 C 1S 0.00000 -0.05499 -0.01088 0.00000 -0.04150 2 2S 0.00000 -0.05676 -0.25961 0.00000 -0.14283 3 3S 0.00000 1.23970 -0.72493 0.00000 1.25346 4 4PX -0.52328 0.00000 0.00000 -0.57703 0.00000 5 4PY 0.00000 0.02651 0.05970 0.00000 0.46944 6 4PZ 0.00000 0.04058 0.26443 0.00000 -0.32846 7 5PX 0.52393 0.00000 0.00000 0.68135 0.00000 8 5PY 0.00000 -0.70711 0.36922 0.00000 -0.89112 9 5PZ 0.00000 -1.09378 0.20520 0.00000 -0.41097 10 6D 0 0.00000 -0.09150 -0.04209 0.00000 0.02336 11 6D+1 0.05888 0.00000 0.00000 0.04849 0.00000 12 6D-1 0.00000 0.04047 -0.01441 0.00000 -0.15637 13 6D+2 0.00000 0.00993 0.07852 0.00000 0.04560 14 6D-2 0.04342 0.00000 0.00000 0.06996 0.00000 15 2 C 1S 0.00000 -0.05499 0.01088 0.00000 0.04150 16 2S 0.00000 -0.05676 0.25961 0.00000 0.14283 17 3S 0.00000 1.23970 0.72493 0.00000 -1.25346 18 4PX -0.52328 0.00000 0.00000 0.57703 0.00000 19 4PY 0.00000 -0.02651 0.05970 0.00000 0.46944 20 4PZ 0.00000 0.04058 -0.26443 0.00000 0.32846 21 5PX 0.52393 0.00000 0.00000 -0.68135 0.00000 22 5PY 0.00000 0.70711 0.36922 0.00000 -0.89112 23 5PZ 0.00000 -1.09378 -0.20520 0.00000 0.41097 24 6D 0 0.00000 -0.09150 0.04209 0.00000 -0.02336 25 6D+1 0.05888 0.00000 0.00000 -0.04849 0.00000 26 6D-1 0.00000 -0.04047 -0.01441 0.00000 -0.15637 27 6D+2 0.00000 0.00993 -0.07852 0.00000 -0.04560 28 6D-2 -0.04342 0.00000 0.00000 0.06996 0.00000 29 3 C 1S 0.00000 0.06213 -0.08756 0.00000 0.02067 30 2S 0.00000 -0.01243 -0.03337 0.00000 -0.14808 31 3S 0.00000 -1.10790 1.70928 0.00000 0.16349 32 4PX -0.41564 0.00000 0.00000 -0.34103 0.00000 33 4PY 0.00000 -0.39117 -0.23386 0.00000 0.05895 34 4PZ 0.00000 -0.19525 -0.31034 0.00000 -0.09063 35 5PX 0.28159 0.00000 0.00000 0.40605 0.00000 36 5PY 0.00000 0.39824 -0.69600 0.00000 -1.13346 37 5PZ 0.00000 -0.70321 1.36813 0.00000 -0.81551 38 6D 0 0.00000 0.05067 -0.02622 0.00000 -0.02035 39 6D+1 -0.08899 0.00000 0.00000 -0.08726 0.00000 40 6D-1 0.00000 -0.08273 0.03176 0.00000 0.04931 41 6D+2 0.00000 -0.07229 0.11605 0.00000 -0.08506 42 6D-2 0.04104 0.00000 0.00000 -0.02973 0.00000 43 4 C 1S 0.00000 0.06213 0.08756 0.00000 -0.02067 44 2S 0.00000 -0.01243 0.03337 0.00000 0.14808 45 3S 0.00000 -1.10790 -1.70928 0.00000 -0.16349 46 4PX -0.41564 0.00000 0.00000 0.34103 0.00000 47 4PY 0.00000 0.39117 -0.23386 0.00000 0.05895 48 4PZ 0.00000 -0.19525 0.31034 0.00000 0.09063 49 5PX 0.28159 0.00000 0.00000 -0.40605 0.00000 50 5PY 0.00000 -0.39824 -0.69600 0.00000 -1.13346 51 5PZ 0.00000 -0.70321 -1.36813 0.00000 0.81551 52 6D 0 0.00000 0.05067 0.02622 0.00000 0.02035 53 6D+1 -0.08899 0.00000 0.00000 0.08726 0.00000 54 6D-1 0.00000 0.08273 0.03176 0.00000 0.04931 55 6D+2 0.00000 -0.07229 -0.11605 0.00000 0.08506 56 6D-2 -0.04104 0.00000 0.00000 -0.02973 0.00000 57 5 O 1S 0.00000 0.02037 0.00000 0.00000 0.00000 58 2S 0.00000 -0.08371 0.00000 0.00000 0.00000 59 3S 0.00000 -0.21015 0.00000 0.00000 0.00000 60 4PX -0.02324 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 0.00000 -0.09082 0.00000 0.17829 62 4PZ 0.00000 0.18426 0.00000 0.00000 0.00000 63 5PX -0.17172 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00000 0.00000 0.05431 0.00000 -0.08028 65 5PZ 0.00000 0.29265 0.00000 0.00000 0.00000 66 6D 0 0.00000 0.00316 0.00000 0.00000 0.00000 67 6D+1 0.01786 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.00000 -0.00225 0.00000 0.06849 69 6D+2 0.00000 0.00755 0.00000 0.00000 0.00000 70 6D-2 0.00000 0.00000 0.00000 -0.01687 0.00000 71 6 H 1S 0.00000 -0.10031 -0.25464 0.00000 -0.37387 72 2S 0.00000 0.46211 -0.04681 0.00000 0.78079 73 3PX -0.02310 0.00000 0.00000 0.00321 0.00000 74 3PY 0.00000 0.00358 -0.04822 0.00000 -0.08240 75 3PZ 0.00000 -0.04867 -0.02186 0.00000 -0.08235 76 7 H 1S 0.00000 -0.10031 0.25464 0.00000 0.37387 77 2S 0.00000 0.46211 0.04681 0.00000 -0.78079 78 3PX -0.02310 0.00000 0.00000 -0.00321 0.00000 79 3PY 0.00000 -0.00358 -0.04822 0.00000 -0.08240 80 3PZ 0.00000 -0.04867 0.02186 0.00000 0.08235 81 8 H 1S 0.00000 0.42195 -0.40478 0.00000 0.02650 82 2S 0.00000 -0.68698 0.84669 0.00000 0.11302 83 3PX -0.01080 0.00000 0.00000 0.00574 0.00000 84 3PY 0.00000 0.05421 -0.08214 0.00000 -0.03215 85 3PZ 0.00000 -0.07957 0.05892 0.00000 -0.03353 86 9 H 1S 0.00000 0.42195 0.40478 0.00000 -0.02650 87 2S 0.00000 -0.68698 -0.84669 0.00000 -0.11302 88 3PX -0.01080 0.00000 0.00000 -0.00574 0.00000 89 3PY 0.00000 -0.05421 -0.08214 0.00000 -0.03215 90 3PZ 0.00000 -0.07957 -0.05892 0.00000 0.03353 36 37 38 39 40 (B1)--V (A1)--V (A1)--V (A2)--V (B2)--V Eigenvalues -- 0.76229 0.76511 0.79174 0.84386 0.88442 1 1 C 1S 0.00000 0.00757 -0.03491 0.00000 0.00762 2 2S 0.00000 -0.03859 0.59126 0.00000 -0.31036 3 3S 0.00000 -0.41017 -0.70450 0.00000 0.29047 4 4PX -0.47827 0.00000 0.00000 0.40835 0.00000 5 4PY 0.00000 0.25387 -0.24144 0.00000 -0.16895 6 4PZ 0.00000 -0.47810 0.07366 0.00000 -0.38777 7 5PX 0.74710 0.00000 0.00000 -0.83225 0.00000 8 5PY 0.00000 -0.14415 0.58876 0.00000 1.17229 9 5PZ 0.00000 1.27587 0.14544 0.00000 1.24373 10 6D 0 0.00000 -0.11417 0.12249 0.00000 -0.12332 11 6D+1 -0.06289 0.00000 0.00000 0.08241 0.00000 12 6D-1 0.00000 -0.13475 -0.00255 0.00000 0.02063 13 6D+2 0.00000 -0.10168 0.10482 0.00000 -0.01891 14 6D-2 -0.01984 0.00000 0.00000 0.01319 0.00000 15 2 C 1S 0.00000 0.00757 -0.03491 0.00000 -0.00762 16 2S 0.00000 -0.03859 0.59126 0.00000 0.31036 17 3S 0.00000 -0.41017 -0.70450 0.00000 -0.29047 18 4PX -0.47827 0.00000 0.00000 -0.40835 0.00000 19 4PY 0.00000 -0.25387 0.24144 0.00000 -0.16895 20 4PZ 0.00000 -0.47810 0.07366 0.00000 0.38777 21 5PX 0.74710 0.00000 0.00000 0.83225 0.00000 22 5PY 0.00000 0.14415 -0.58876 0.00000 1.17229 23 5PZ 0.00000 1.27587 0.14544 0.00000 -1.24373 24 6D 0 0.00000 -0.11417 0.12249 0.00000 0.12332 25 6D+1 -0.06289 0.00000 0.00000 -0.08241 0.00000 26 6D-1 0.00000 0.13475 0.00255 0.00000 0.02063 27 6D+2 0.00000 -0.10168 0.10482 0.00000 0.01891 28 6D-2 0.01984 0.00000 0.00000 0.01319 0.00000 29 3 C 1S 0.00000 0.01782 0.00583 0.00000 0.01779 30 2S 0.00000 0.22888 0.33251 0.00000 -0.10769 31 3S 0.00000 0.73031 0.09101 0.00000 0.18244 32 4PX 0.53439 0.00000 0.00000 -0.64966 0.00000 33 4PY 0.00000 -0.18239 -0.14509 0.00000 -0.46617 34 4PZ 0.00000 -0.02288 0.10297 0.00000 -0.00380 35 5PX -0.72143 0.00000 0.00000 1.32143 0.00000 36 5PY 0.00000 0.46343 0.10778 0.00000 1.48309 37 5PZ 0.00000 0.41173 -0.10585 0.00000 -0.17500 38 6D 0 0.00000 0.07460 0.07762 0.00000 0.17322 39 6D+1 -0.01607 0.00000 0.00000 0.04331 0.00000 40 6D-1 0.00000 0.13382 0.00995 0.00000 -0.02199 41 6D+2 0.00000 -0.09126 -0.09560 0.00000 0.10801 42 6D-2 -0.10975 0.00000 0.00000 -0.04194 0.00000 43 4 C 1S 0.00000 0.01782 0.00583 0.00000 -0.01779 44 2S 0.00000 0.22888 0.33251 0.00000 0.10769 45 3S 0.00000 0.73031 0.09101 0.00000 -0.18244 46 4PX 0.53439 0.00000 0.00000 0.64966 0.00000 47 4PY 0.00000 0.18239 0.14509 0.00000 -0.46617 48 4PZ 0.00000 -0.02288 0.10297 0.00000 0.00380 49 5PX -0.72143 0.00000 0.00000 -1.32143 0.00000 50 5PY 0.00000 -0.46343 -0.10778 0.00000 1.48309 51 5PZ 0.00000 0.41173 -0.10585 0.00000 0.17500 52 6D 0 0.00000 0.07460 0.07762 0.00000 -0.17322 53 6D+1 -0.01607 0.00000 0.00000 -0.04331 0.00000 54 6D-1 0.00000 -0.13382 -0.00995 0.00000 -0.02199 55 6D+2 0.00000 -0.09126 -0.09560 0.00000 -0.10801 56 6D-2 0.10975 0.00000 0.00000 -0.04194 0.00000 57 5 O 1S 0.00000 -0.00541 0.00997 0.00000 0.00000 58 2S 0.00000 0.16600 -0.17547 0.00000 0.00000 59 3S 0.00000 -0.85258 0.71764 0.00000 0.00000 60 4PX -0.03047 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 0.00000 0.00000 0.00000 0.07335 62 4PZ 0.00000 -0.37213 0.11979 0.00000 0.00000 63 5PX -0.14736 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00000 0.00000 0.00000 0.00000 -0.02714 65 5PZ 0.00000 0.02449 -0.35371 0.00000 0.00000 66 6D 0 0.00000 0.00479 -0.01439 0.00000 0.00000 67 6D+1 0.02241 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.00000 0.00000 0.00000 0.02474 69 6D+2 0.00000 0.06099 -0.07076 0.00000 0.00000 70 6D-2 0.00000 0.00000 0.00000 0.01346 0.00000 71 6 H 1S 0.00000 -0.11616 -0.44141 0.00000 -0.18243 72 2S 0.00000 -0.23173 0.25577 0.00000 -1.18530 73 3PX -0.01297 0.00000 0.00000 -0.00841 0.00000 74 3PY 0.00000 0.00431 -0.08735 0.00000 0.10076 75 3PZ 0.00000 -0.01865 -0.01149 0.00000 -0.00174 76 7 H 1S 0.00000 -0.11616 -0.44141 0.00000 0.18243 77 2S 0.00000 -0.23173 0.25577 0.00000 1.18530 78 3PX -0.01297 0.00000 0.00000 0.00841 0.00000 79 3PY 0.00000 -0.00431 0.08735 0.00000 0.10076 80 3PZ 0.00000 -0.01865 -0.01149 0.00000 0.00174 81 8 H 1S 0.00000 -0.00160 -0.08867 0.00000 0.04430 82 2S 0.00000 0.19698 -0.04551 0.00000 -0.83614 83 3PX -0.00086 0.00000 0.00000 0.00456 0.00000 84 3PY 0.00000 -0.01085 0.01582 0.00000 0.02112 85 3PZ 0.00000 -0.01771 -0.02585 0.00000 -0.10126 86 9 H 1S 0.00000 -0.00160 -0.08867 0.00000 -0.04430 87 2S 0.00000 0.19698 -0.04551 0.00000 0.83614 88 3PX -0.00086 0.00000 0.00000 -0.00456 0.00000 89 3PY 0.00000 0.01085 -0.01582 0.00000 0.02112 90 3PZ 0.00000 -0.01771 -0.02585 0.00000 0.10126 41 42 43 44 45 (A1)--V (A1)--V (B2)--V (B2)--V (B1)--V Eigenvalues -- 0.91879 0.95476 0.96341 1.05922 1.07433 1 1 C 1S -0.02062 -0.00535 -0.01186 -0.00967 0.00000 2 2S 0.04877 -0.48674 -0.10519 -0.77583 0.00000 3 3S -0.77575 1.57633 -1.08423 3.50504 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.04639 5 4PY -0.44874 -0.36779 -0.39691 -0.15331 0.00000 6 4PZ -0.18867 -0.08123 -0.17028 0.11343 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.02110 8 5PY 1.38397 0.63233 2.06452 0.32041 0.00000 9 5PZ 0.94824 0.53840 1.17989 -0.95647 0.00000 10 6D 0 -0.15877 -0.07060 -0.10590 0.08590 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.09181 12 6D-1 0.06023 0.10922 -0.08635 0.05036 0.00000 13 6D+2 -0.00532 -0.14693 0.02138 0.03391 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.32831 15 2 C 1S -0.02062 -0.00535 0.01186 0.00967 0.00000 16 2S 0.04877 -0.48674 0.10519 0.77583 0.00000 17 3S -0.77575 1.57633 1.08423 -3.50504 0.00000 18 4PX 0.00000 0.00000 0.00000 0.00000 0.04639 19 4PY 0.44874 0.36779 -0.39691 -0.15331 0.00000 20 4PZ -0.18867 -0.08123 0.17028 -0.11343 0.00000 21 5PX 0.00000 0.00000 0.00000 0.00000 0.02110 22 5PY -1.38397 -0.63233 2.06452 0.32041 0.00000 23 5PZ 0.94824 0.53840 -1.17989 0.95647 0.00000 24 6D 0 -0.15877 -0.07060 0.10590 -0.08590 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.09181 26 6D-1 -0.06023 -0.10922 -0.08635 0.05036 0.00000 27 6D+2 -0.00532 -0.14693 -0.02138 -0.03391 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 -0.32831 29 3 C 1S -0.00388 0.00177 0.01447 -0.01269 0.00000 30 2S 0.03654 -0.46572 -0.03148 -0.52737 0.00000 31 3S 0.46987 1.50409 2.86389 1.09710 0.00000 32 4PX 0.00000 0.00000 0.00000 0.00000 0.21910 33 4PY 0.11179 -0.20994 0.39653 0.24257 0.00000 34 4PZ -0.48149 0.24111 -0.41823 0.35374 0.00000 35 5PX 0.00000 0.00000 0.00000 0.00000 -0.12213 36 5PY -0.60088 0.78420 -2.39575 -1.70672 0.00000 37 5PZ 1.59350 -0.86492 2.52138 -2.58643 0.00000 38 6D 0 0.13535 0.03053 0.02156 -0.24051 0.00000 39 6D+1 0.00000 0.00000 0.00000 0.00000 -0.25930 40 6D-1 0.14330 -0.10187 0.00961 -0.04604 0.00000 41 6D+2 0.00805 -0.02954 -0.14244 -0.07589 0.00000 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.22176 43 4 C 1S -0.00388 0.00177 -0.01447 0.01269 0.00000 44 2S 0.03654 -0.46572 0.03148 0.52737 0.00000 45 3S 0.46987 1.50409 -2.86389 -1.09710 0.00000 46 4PX 0.00000 0.00000 0.00000 0.00000 0.21910 47 4PY -0.11179 0.20994 0.39653 0.24257 0.00000 48 4PZ -0.48149 0.24111 0.41823 -0.35374 0.00000 49 5PX 0.00000 0.00000 0.00000 0.00000 -0.12213 50 5PY 0.60088 -0.78420 -2.39575 -1.70672 0.00000 51 5PZ 1.59350 -0.86492 -2.52138 2.58643 0.00000 52 6D 0 0.13535 0.03053 -0.02156 0.24051 0.00000 53 6D+1 0.00000 0.00000 0.00000 0.00000 -0.25930 54 6D-1 -0.14330 0.10187 0.00961 -0.04604 0.00000 55 6D+2 0.00805 -0.02954 0.14244 0.07589 0.00000 56 6D-2 0.00000 0.00000 0.00000 0.00000 -0.22176 57 5 O 1S 0.01603 0.01894 0.00000 0.00000 0.00000 58 2S -0.17235 -0.08565 0.00000 0.00000 0.00000 59 3S 0.58194 -0.17359 0.00000 0.00000 0.00000 60 4PX 0.00000 0.00000 0.00000 0.00000 0.18770 61 4PY 0.00000 0.00000 -0.04461 0.02888 0.00000 62 4PZ 0.20295 -0.08277 0.00000 0.00000 0.00000 63 5PX 0.00000 0.00000 0.00000 0.00000 -0.02990 64 5PY 0.00000 0.00000 -0.13795 -0.22639 0.00000 65 5PZ -0.11191 0.04486 0.00000 0.00000 0.00000 66 6D 0 0.03494 0.01534 0.00000 0.00000 0.00000 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.04032 68 6D-1 0.00000 0.00000 -0.02384 0.00920 0.00000 69 6D+2 -0.01453 -0.00345 0.00000 0.00000 0.00000 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 H 1S 0.03673 -0.13555 -0.14177 -0.15858 0.00000 72 2S -1.01822 -1.03568 -1.18933 -0.45075 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.13734 74 3PY 0.10049 0.14915 0.07797 0.09814 0.00000 75 3PZ 0.05027 0.08370 0.02281 0.06294 0.00000 76 7 H 1S 0.03673 -0.13555 0.14177 0.15858 0.00000 77 2S -1.01822 -1.03568 1.18933 0.45075 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.13734 79 3PY -0.10049 -0.14915 0.07797 0.09814 0.00000 80 3PZ 0.05027 0.08370 -0.02281 -0.06294 0.00000 81 8 H 1S -0.01014 -0.28356 0.16661 -0.24669 0.00000 82 2S 1.08902 -1.06908 1.56611 -0.66718 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.15373 84 3PY -0.07172 0.07732 -0.05434 0.03944 0.00000 85 3PZ 0.08817 -0.08855 0.06960 -0.04887 0.00000 86 9 H 1S -0.01014 -0.28356 -0.16661 0.24669 0.00000 87 2S 1.08902 -1.06908 -1.56611 0.66718 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.15373 89 3PY 0.07172 -0.07732 -0.05434 0.03944 0.00000 90 3PZ 0.08817 -0.08855 -0.06960 0.04887 0.00000 46 47 48 49 50 (A1)--V (B2)--V (A1)--V (B1)--V (B2)--V Eigenvalues -- 1.13523 1.19049 1.19089 1.21294 1.25814 1 1 C 1S -0.01878 0.01376 0.00960 0.00000 -0.00309 2 2S -0.93463 0.15337 -0.15222 0.00000 -0.64751 3 3S 3.60969 -0.77508 -1.52940 0.00000 -0.19378 4 4PX 0.00000 0.00000 0.00000 -0.13293 0.00000 5 4PY -0.04866 -0.12171 0.06101 0.00000 0.20915 6 4PZ 0.05016 0.13717 -0.23610 0.00000 0.19514 7 5PX 0.00000 0.00000 0.00000 0.14904 0.00000 8 5PY 0.13488 2.74018 2.19963 0.00000 0.03265 9 5PZ -1.08046 -0.15712 1.57117 0.00000 -0.34064 10 6D 0 0.15223 0.15672 0.01101 0.00000 -0.00613 11 6D+1 0.00000 0.00000 0.00000 -0.26343 0.00000 12 6D-1 0.06167 0.12666 -0.11204 0.00000 0.02066 13 6D+2 0.03691 0.12250 0.24668 0.00000 0.11376 14 6D-2 0.00000 0.00000 0.00000 -0.03213 0.00000 15 2 C 1S -0.01878 -0.01376 0.00960 0.00000 0.00309 16 2S -0.93463 -0.15337 -0.15222 0.00000 0.64751 17 3S 3.60969 0.77508 -1.52940 0.00000 0.19378 18 4PX 0.00000 0.00000 0.00000 -0.13293 0.00000 19 4PY 0.04866 -0.12171 -0.06101 0.00000 0.20915 20 4PZ 0.05016 -0.13717 -0.23610 0.00000 -0.19514 21 5PX 0.00000 0.00000 0.00000 0.14904 0.00000 22 5PY -0.13488 2.74018 -2.19963 0.00000 0.03265 23 5PZ -1.08046 0.15712 1.57117 0.00000 0.34064 24 6D 0 0.15223 -0.15672 0.01101 0.00000 0.00613 25 6D+1 0.00000 0.00000 0.00000 -0.26343 0.00000 26 6D-1 -0.06167 0.12666 0.11204 0.00000 0.02066 27 6D+2 0.03691 -0.12250 0.24668 0.00000 -0.11376 28 6D-2 0.00000 0.00000 0.00000 0.03213 0.00000 29 3 C 1S 0.02164 -0.00343 -0.01800 0.00000 -0.02465 30 2S 0.88087 0.52956 -0.47124 0.00000 0.23984 31 3S -3.38018 0.55714 1.86709 0.00000 0.56239 32 4PX 0.00000 0.00000 0.00000 0.02798 0.00000 33 4PY 0.10651 0.02241 0.14051 0.00000 -0.09857 34 4PZ 0.04275 0.22523 0.05469 0.00000 0.01732 35 5PX 0.00000 0.00000 0.00000 -0.05108 0.00000 36 5PY -0.84417 -1.44193 -1.09153 0.00000 -1.60730 37 5PZ -0.96074 -0.10181 1.75033 0.00000 2.26735 38 6D 0 -0.17119 0.06188 0.09278 0.00000 -0.02175 39 6D+1 0.00000 0.00000 0.00000 0.20710 0.00000 40 6D-1 -0.07433 -0.03771 -0.09475 0.00000 -0.22328 41 6D+2 -0.09564 -0.04589 0.15287 0.00000 0.02295 42 6D-2 0.00000 0.00000 0.00000 0.38472 0.00000 43 4 C 1S 0.02164 0.00343 -0.01800 0.00000 0.02465 44 2S 0.88087 -0.52956 -0.47124 0.00000 -0.23984 45 3S -3.38018 -0.55714 1.86709 0.00000 -0.56239 46 4PX 0.00000 0.00000 0.00000 0.02798 0.00000 47 4PY -0.10651 0.02241 -0.14051 0.00000 -0.09857 48 4PZ 0.04275 -0.22523 0.05469 0.00000 -0.01732 49 5PX 0.00000 0.00000 0.00000 -0.05108 0.00000 50 5PY 0.84417 -1.44193 1.09153 0.00000 -1.60730 51 5PZ -0.96074 0.10181 1.75033 0.00000 -2.26735 52 6D 0 -0.17119 -0.06188 0.09278 0.00000 0.02175 53 6D+1 0.00000 0.00000 0.00000 0.20710 0.00000 54 6D-1 0.07433 -0.03771 0.09475 0.00000 -0.22328 55 6D+2 -0.09564 0.04589 0.15287 0.00000 -0.02295 56 6D-2 0.00000 0.00000 0.00000 -0.38472 0.00000 57 5 O 1S -0.00081 0.00000 -0.05810 0.00000 0.00000 58 2S 0.04372 0.00000 0.19611 0.00000 0.00000 59 3S -0.34524 0.00000 1.05140 0.00000 0.00000 60 4PX 0.00000 0.00000 0.00000 0.35682 0.00000 61 4PY 0.00000 -0.39800 0.00000 0.00000 0.19234 62 4PZ -0.02843 0.00000 0.07993 0.00000 0.00000 63 5PX 0.00000 0.00000 0.00000 -0.32757 0.00000 64 5PY 0.00000 1.12676 0.00000 0.00000 0.07380 65 5PZ 0.06118 0.00000 -0.95831 0.00000 0.00000 66 6D 0 -0.04486 0.00000 -0.01543 0.00000 0.00000 67 6D+1 0.00000 0.00000 0.00000 -0.00445 0.00000 68 6D-1 0.00000 -0.01167 0.00000 0.00000 0.02783 69 6D+2 0.02433 0.00000 -0.01412 0.00000 0.00000 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 H 1S -0.23227 -0.71272 -0.45193 0.00000 0.04318 72 2S -0.42291 -0.73743 -0.94998 0.00000 0.04064 73 3PX 0.00000 0.00000 0.00000 -0.12974 0.00000 74 3PY 0.10268 -0.11084 -0.08079 0.00000 0.01758 75 3PZ 0.01673 -0.01564 -0.03286 0.00000 -0.06238 76 7 H 1S -0.23227 0.71272 -0.45193 0.00000 -0.04318 77 2S -0.42291 0.73743 -0.94998 0.00000 -0.04064 78 3PX 0.00000 0.00000 0.00000 -0.12974 0.00000 79 3PY -0.10268 -0.11084 0.08079 0.00000 0.01758 80 3PZ 0.01673 0.01564 -0.03286 0.00000 0.06238 81 8 H 1S 0.18180 0.17063 0.52891 0.00000 0.81722 82 2S 0.34497 0.26381 0.51739 0.00000 0.98835 83 3PX 0.00000 0.00000 0.00000 0.05262 0.00000 84 3PY -0.07886 -0.02694 0.02806 0.00000 0.13653 85 3PZ 0.07660 -0.03053 -0.13546 0.00000 -0.05341 86 9 H 1S 0.18180 -0.17063 0.52891 0.00000 -0.81722 87 2S 0.34497 -0.26381 0.51739 0.00000 -0.98835 88 3PX 0.00000 0.00000 0.00000 0.05262 0.00000 89 3PY 0.07886 -0.02694 -0.02806 0.00000 0.13653 90 3PZ 0.07660 0.03053 -0.13546 0.00000 0.05341 51 52 53 54 55 (A2)--V (A1)--V (B1)--V (A2)--V (B1)--V Eigenvalues -- 1.29216 1.29940 1.31164 1.36496 1.52835 1 1 C 1S 0.00000 0.00347 0.00000 0.00000 0.00000 2 2S 0.00000 0.20110 0.00000 0.00000 0.00000 3 3S 0.00000 0.45271 0.00000 0.00000 0.00000 4 4PX 0.13977 0.00000 0.01224 0.07008 -0.07350 5 4PY 0.00000 -0.18996 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.24260 0.00000 0.00000 0.00000 7 5PX -0.16208 0.00000 -0.20089 -0.26043 -0.52150 8 5PY 0.00000 0.56481 0.00000 0.00000 0.00000 9 5PZ 0.00000 -0.30816 0.00000 0.00000 0.00000 10 6D 0 0.00000 -0.06545 0.00000 0.00000 0.00000 11 6D+1 0.38602 0.00000 -0.03245 -0.24761 -0.20357 12 6D-1 0.00000 -0.11601 0.00000 0.00000 0.00000 13 6D+2 0.00000 -0.30012 0.00000 0.00000 0.00000 14 6D-2 0.04631 0.00000 -0.06194 0.50878 0.52197 15 2 C 1S 0.00000 0.00347 0.00000 0.00000 0.00000 16 2S 0.00000 0.20110 0.00000 0.00000 0.00000 17 3S 0.00000 0.45271 0.00000 0.00000 0.00000 18 4PX -0.13977 0.00000 0.01224 -0.07008 -0.07350 19 4PY 0.00000 0.18996 0.00000 0.00000 0.00000 20 4PZ 0.00000 0.24260 0.00000 0.00000 0.00000 21 5PX 0.16208 0.00000 -0.20089 0.26043 -0.52150 22 5PY 0.00000 -0.56481 0.00000 0.00000 0.00000 23 5PZ 0.00000 -0.30816 0.00000 0.00000 0.00000 24 6D 0 0.00000 -0.06545 0.00000 0.00000 0.00000 25 6D+1 -0.38602 0.00000 -0.03245 0.24761 -0.20357 26 6D-1 0.00000 0.11601 0.00000 0.00000 0.00000 27 6D+2 0.00000 -0.30012 0.00000 0.00000 0.00000 28 6D-2 0.04631 0.00000 0.06194 0.50878 -0.52197 29 3 C 1S 0.00000 -0.00895 0.00000 0.00000 0.00000 30 2S 0.00000 0.02734 0.00000 0.00000 0.00000 31 3S 0.00000 -0.72929 0.00000 0.00000 0.00000 32 4PX 0.16917 0.00000 0.04963 -0.02262 -0.04139 33 4PY 0.00000 0.19365 0.00000 0.00000 0.00000 34 4PZ 0.00000 0.00097 0.00000 0.00000 0.00000 35 5PX -0.12015 0.00000 -0.02440 -0.02548 0.29932 36 5PY 0.00000 -0.92219 0.00000 0.00000 0.00000 37 5PZ 0.00000 0.43068 0.00000 0.00000 0.00000 38 6D 0 0.00000 0.02613 0.00000 0.00000 0.00000 39 6D+1 -0.28916 0.00000 -0.07862 0.01209 0.24322 40 6D-1 0.00000 -0.11216 0.00000 0.00000 0.00000 41 6D+2 0.00000 0.01398 0.00000 0.00000 0.00000 42 6D-2 0.00089 0.00000 0.18968 0.11631 0.00153 43 4 C 1S 0.00000 -0.00895 0.00000 0.00000 0.00000 44 2S 0.00000 0.02734 0.00000 0.00000 0.00000 45 3S 0.00000 -0.72929 0.00000 0.00000 0.00000 46 4PX -0.16917 0.00000 0.04963 0.02262 -0.04139 47 4PY 0.00000 -0.19365 0.00000 0.00000 0.00000 48 4PZ 0.00000 0.00097 0.00000 0.00000 0.00000 49 5PX 0.12015 0.00000 -0.02440 0.02548 0.29932 50 5PY 0.00000 0.92219 0.00000 0.00000 0.00000 51 5PZ 0.00000 0.43068 0.00000 0.00000 0.00000 52 6D 0 0.00000 0.02613 0.00000 0.00000 0.00000 53 6D+1 0.28916 0.00000 -0.07862 -0.01209 0.24322 54 6D-1 0.00000 0.11216 0.00000 0.00000 0.00000 55 6D+2 0.00000 0.01398 0.00000 0.00000 0.00000 56 6D-2 0.00089 0.00000 -0.18968 0.11631 -0.00153 57 5 O 1S 0.00000 0.04575 0.00000 0.00000 0.00000 58 2S 0.00000 -0.20935 0.00000 0.00000 0.00000 59 3S 0.00000 -0.03255 0.00000 0.00000 0.00000 60 4PX 0.00000 0.00000 -0.81430 0.00000 -0.32429 61 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 4PZ 0.00000 -0.55711 0.00000 0.00000 0.00000 63 5PX 0.00000 0.00000 1.02169 0.00000 1.08611 64 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 5PZ 0.00000 1.32184 0.00000 0.00000 0.00000 66 6D 0 0.00000 0.06428 0.00000 0.00000 0.00000 67 6D+1 0.00000 0.00000 0.01426 0.00000 0.14242 68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 69 6D+2 0.00000 -0.03572 0.00000 0.00000 0.00000 70 6D-2 0.05644 0.00000 0.00000 -0.11201 0.00000 71 6 H 1S 0.00000 -0.34776 0.00000 0.00000 0.00000 72 2S 0.00000 -0.14406 0.00000 0.00000 0.00000 73 3PX 0.18333 0.00000 -0.17302 0.28434 0.10497 74 3PY 0.00000 0.01426 0.00000 0.00000 0.00000 75 3PZ 0.00000 -0.10099 0.00000 0.00000 0.00000 76 7 H 1S 0.00000 -0.34776 0.00000 0.00000 0.00000 77 2S 0.00000 -0.14406 0.00000 0.00000 0.00000 78 3PX -0.18333 0.00000 -0.17302 -0.28434 0.10497 79 3PY 0.00000 -0.01426 0.00000 0.00000 0.00000 80 3PZ 0.00000 -0.10099 0.00000 0.00000 0.00000 81 8 H 1S 0.00000 0.24098 0.00000 0.00000 0.00000 82 2S 0.00000 0.43271 0.00000 0.00000 0.00000 83 3PX 0.24515 0.00000 0.17804 -0.01728 -0.25432 84 3PY 0.00000 -0.04605 0.00000 0.00000 0.00000 85 3PZ 0.00000 -0.02705 0.00000 0.00000 0.00000 86 9 H 1S 0.00000 0.24098 0.00000 0.00000 0.00000 87 2S 0.00000 0.43271 0.00000 0.00000 0.00000 88 3PX -0.24515 0.00000 0.17804 0.01728 -0.25432 89 3PY 0.00000 0.04605 0.00000 0.00000 0.00000 90 3PZ 0.00000 -0.02705 0.00000 0.00000 0.00000 56 57 58 59 60 (A1)--V (B2)--V (B2)--V (A1)--V (B2)--V Eigenvalues -- 1.54398 1.56916 1.59698 1.73772 1.74381 1 1 C 1S -0.00722 0.06137 0.03200 0.00225 -0.00079 2 2S -0.10642 0.82233 0.35372 -0.24212 -0.03374 3 3S -0.65507 -8.43219 -1.44757 0.14110 -0.85042 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.25129 -0.04573 -0.23541 0.09786 0.02125 6 4PZ -0.08813 0.04971 0.31274 0.10702 0.01186 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.68720 4.05872 1.40018 -0.39352 0.48656 9 5PZ 0.92544 2.25573 2.46435 -0.64055 -0.47318 10 6D 0 -0.14593 -0.16131 0.02337 0.10739 0.23798 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.19263 -0.08441 -0.49593 0.16863 0.02252 13 6D+2 -0.25749 0.13526 -0.25124 0.02947 0.17144 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S -0.00722 -0.06137 -0.03200 0.00225 0.00079 16 2S -0.10642 -0.82233 -0.35372 -0.24212 0.03374 17 3S -0.65507 8.43219 1.44757 0.14110 0.85042 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY -0.25129 -0.04573 -0.23541 -0.09786 0.02125 20 4PZ -0.08813 -0.04971 -0.31274 0.10702 -0.01186 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY -0.68720 4.05872 1.40018 0.39352 0.48656 23 5PZ 0.92544 -2.25573 -2.46435 -0.64055 0.47318 24 6D 0 -0.14593 0.16131 -0.02337 0.10739 -0.23798 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 -0.19263 -0.08441 -0.49593 -0.16863 0.02252 27 6D+2 -0.25749 -0.13526 0.25124 0.02947 -0.17144 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S -0.02453 -0.10273 -0.04436 -0.00136 -0.00670 30 2S -0.14587 -1.43199 -0.02643 0.16724 -0.34802 31 3S 1.28911 12.40525 4.27527 -0.29061 0.70525 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY 0.14930 0.05745 -0.16246 -0.22503 -0.09068 34 4PZ -0.04916 -0.05407 0.16443 -0.07693 -0.23181 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY 0.10445 -4.40624 -0.95530 0.65098 -0.51664 37 5PZ 0.33127 5.54207 1.93311 -0.08607 1.16949 38 6D 0 0.19460 0.06450 0.03652 0.20665 0.10971 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 -0.28136 -0.20227 -0.08739 0.01417 0.05084 41 6D+2 -0.13088 -0.06966 -0.08860 0.16303 -0.04400 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S -0.02453 0.10273 0.04436 -0.00136 0.00670 44 2S -0.14587 1.43199 0.02643 0.16724 0.34802 45 3S 1.28911 -12.40525 -4.27527 -0.29061 -0.70525 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY -0.14930 0.05745 -0.16246 0.22503 -0.09068 48 4PZ -0.04916 0.05407 -0.16443 -0.07693 0.23181 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY -0.10445 -4.40624 -0.95530 -0.65098 -0.51664 51 5PZ 0.33127 -5.54207 -1.93311 -0.08607 -1.16949 52 6D 0 0.19460 -0.06450 -0.03652 0.20665 -0.10971 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.28136 -0.20227 -0.08739 -0.01417 0.05084 55 6D+2 -0.13088 0.06966 0.08860 0.16303 0.04400 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 O 1S -0.02069 0.00000 0.00000 -0.01916 0.00000 58 2S -0.04112 0.00000 0.00000 0.03800 0.00000 59 3S 0.40866 0.00000 0.00000 0.26111 0.00000 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 -0.33415 0.44248 0.00000 0.22148 62 4PZ 0.30865 0.00000 0.00000 -0.25171 0.00000 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00000 1.71438 -2.22934 0.00000 0.09368 65 5PZ -0.75311 0.00000 0.00000 0.25446 0.00000 66 6D 0 0.06002 0.00000 0.00000 0.00872 0.00000 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 -0.02040 -0.07269 0.00000 -0.00135 69 6D+2 0.03271 0.00000 0.00000 0.00371 0.00000 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 H 1S -0.60784 -0.10451 -0.45208 0.09777 0.15720 72 2S -0.20179 -0.94301 -0.80407 0.23076 -0.06051 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY -0.15482 -0.12600 -0.12043 -0.16017 -0.21603 75 3PZ -0.02235 -0.06989 -0.03019 0.25161 0.53120 76 7 H 1S -0.60784 0.10451 0.45208 0.09777 -0.15720 77 2S -0.20179 0.94301 0.80407 0.23076 0.06051 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.15482 -0.12600 -0.12043 0.16017 -0.21603 80 3PZ -0.02235 0.06989 0.03019 0.25161 -0.53120 81 8 H 1S -0.50347 0.32219 0.06534 -0.11988 0.25459 82 2S 0.12515 1.51695 0.46599 -0.13403 0.32064 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY -0.05810 0.13836 0.09638 -0.42442 -0.14785 85 3PZ 0.10619 -0.20498 -0.11081 -0.27821 -0.18169 86 9 H 1S -0.50347 -0.32219 -0.06534 -0.11988 -0.25459 87 2S 0.12515 -1.51695 -0.46599 -0.13403 -0.32064 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.05810 0.13836 0.09638 0.42442 -0.14785 90 3PZ 0.10619 0.20498 0.11081 -0.27821 0.18169 61 62 63 64 65 (A2)--V (A1)--V (B1)--V (A1)--V (B1)--V Eigenvalues -- 1.74439 1.77296 1.83844 1.87276 1.95742 1 1 C 1S 0.00000 0.02757 0.00000 0.01631 0.00000 2 2S 0.00000 0.33464 0.00000 0.16478 0.00000 3 3S 0.00000 -0.68931 0.00000 0.48633 0.00000 4 4PX -0.05420 0.00000 -0.21194 0.00000 0.00190 5 4PY 0.00000 0.01505 0.00000 0.02006 0.00000 6 4PZ 0.00000 -0.17371 0.00000 -0.11515 0.00000 7 5PX -0.48243 0.00000 -0.31758 0.00000 0.04646 8 5PY 0.00000 -0.05803 0.00000 0.44576 0.00000 9 5PZ 0.00000 0.52964 0.00000 -0.93319 0.00000 10 6D 0 0.00000 -0.25036 0.00000 -0.27022 0.00000 11 6D+1 0.32248 0.00000 0.32715 0.00000 -0.51420 12 6D-1 0.00000 0.18274 0.00000 0.34752 0.00000 13 6D+2 0.00000 0.27313 0.00000 0.28838 0.00000 14 6D-2 -0.01183 0.00000 -0.25775 0.00000 0.02996 15 2 C 1S 0.00000 0.02757 0.00000 0.01631 0.00000 16 2S 0.00000 0.33464 0.00000 0.16478 0.00000 17 3S 0.00000 -0.68931 0.00000 0.48633 0.00000 18 4PX 0.05420 0.00000 -0.21194 0.00000 0.00190 19 4PY 0.00000 -0.01505 0.00000 -0.02006 0.00000 20 4PZ 0.00000 -0.17371 0.00000 -0.11515 0.00000 21 5PX 0.48243 0.00000 -0.31758 0.00000 0.04646 22 5PY 0.00000 0.05803 0.00000 -0.44576 0.00000 23 5PZ 0.00000 0.52964 0.00000 -0.93319 0.00000 24 6D 0 0.00000 -0.25036 0.00000 -0.27022 0.00000 25 6D+1 -0.32248 0.00000 0.32715 0.00000 -0.51420 26 6D-1 0.00000 -0.18274 0.00000 -0.34752 0.00000 27 6D+2 0.00000 0.27313 0.00000 0.28838 0.00000 28 6D-2 -0.01183 0.00000 0.25775 0.00000 -0.02996 29 3 C 1S 0.00000 0.02241 0.00000 0.01628 0.00000 30 2S 0.00000 0.60698 0.00000 0.09732 0.00000 31 3S 0.00000 0.49706 0.00000 -1.16525 0.00000 32 4PX 0.16141 0.00000 0.04007 0.00000 -0.28584 33 4PY 0.00000 -0.19795 0.00000 0.04637 0.00000 34 4PZ 0.00000 0.17379 0.00000 0.04019 0.00000 35 5PX 0.86542 0.00000 0.17875 0.00000 -0.18742 36 5PY 0.00000 0.80941 0.00000 -0.62924 0.00000 37 5PZ 0.00000 -0.39043 0.00000 -0.38649 0.00000 38 6D 0 0.00000 -0.10599 0.00000 -0.06676 0.00000 39 6D+1 0.18002 0.00000 0.48570 0.00000 0.00877 40 6D-1 0.00000 -0.19089 0.00000 -0.02809 0.00000 41 6D+2 0.00000 0.36749 0.00000 -0.02140 0.00000 42 6D-2 -0.36069 0.00000 0.14088 0.00000 -0.39633 43 4 C 1S 0.00000 0.02241 0.00000 0.01628 0.00000 44 2S 0.00000 0.60698 0.00000 0.09732 0.00000 45 3S 0.00000 0.49706 0.00000 -1.16525 0.00000 46 4PX -0.16141 0.00000 0.04007 0.00000 -0.28584 47 4PY 0.00000 0.19795 0.00000 -0.04637 0.00000 48 4PZ 0.00000 0.17379 0.00000 0.04019 0.00000 49 5PX -0.86542 0.00000 0.17875 0.00000 -0.18742 50 5PY 0.00000 -0.80941 0.00000 0.62924 0.00000 51 5PZ 0.00000 -0.39043 0.00000 -0.38649 0.00000 52 6D 0 0.00000 -0.10599 0.00000 -0.06676 0.00000 53 6D+1 -0.18002 0.00000 0.48570 0.00000 0.00877 54 6D-1 0.00000 0.19089 0.00000 0.02809 0.00000 55 6D+2 0.00000 0.36749 0.00000 -0.02140 0.00000 56 6D-2 -0.36069 0.00000 -0.14088 0.00000 0.39633 57 5 O 1S 0.00000 -0.01647 0.00000 -0.04357 0.00000 58 2S 0.00000 -0.18365 0.00000 -0.00988 0.00000 59 3S 0.00000 0.65580 0.00000 1.31138 0.00000 60 4PX 0.00000 0.00000 -0.15508 0.00000 0.03828 61 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 4PZ 0.00000 -0.08039 0.00000 -0.49796 0.00000 63 5PX 0.00000 0.00000 0.10063 0.00000 0.19171 64 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 5PZ 0.00000 -0.42437 0.00000 0.44135 0.00000 66 6D 0 0.00000 -0.03679 0.00000 0.10656 0.00000 67 6D+1 0.00000 0.00000 -0.05454 0.00000 0.04557 68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 69 6D+2 0.00000 0.03691 0.00000 0.04129 0.00000 70 6D-2 0.03383 0.00000 0.00000 0.00000 0.00000 71 6 H 1S 0.00000 0.04475 0.00000 -0.11505 0.00000 72 2S 0.00000 0.00036 0.00000 0.05456 0.00000 73 3PX 0.31311 0.00000 0.56214 0.00000 0.18542 74 3PY 0.00000 0.16737 0.00000 -0.20660 0.00000 75 3PZ 0.00000 -0.34621 0.00000 0.37915 0.00000 76 7 H 1S 0.00000 0.04475 0.00000 -0.11505 0.00000 77 2S 0.00000 0.00036 0.00000 0.05456 0.00000 78 3PX -0.31311 0.00000 0.56214 0.00000 0.18542 79 3PY 0.00000 -0.16737 0.00000 0.20660 0.00000 80 3PZ 0.00000 -0.34621 0.00000 0.37915 0.00000 81 8 H 1S 0.00000 -0.29398 0.00000 0.14583 0.00000 82 2S 0.00000 -0.26316 0.00000 0.05439 0.00000 83 3PX -0.48264 0.00000 0.21086 0.00000 0.61338 84 3PY 0.00000 -0.11158 0.00000 0.22359 0.00000 85 3PZ 0.00000 -0.00560 0.00000 0.25024 0.00000 86 9 H 1S 0.00000 -0.29398 0.00000 0.14583 0.00000 87 2S 0.00000 -0.26316 0.00000 0.05439 0.00000 88 3PX 0.48264 0.00000 0.21086 0.00000 0.61338 89 3PY 0.00000 0.11158 0.00000 -0.22359 0.00000 90 3PZ 0.00000 -0.00560 0.00000 0.25024 0.00000 66 67 68 69 70 (B2)--V (B2)--V (A2)--V (A1)--V (A2)--V Eigenvalues -- 1.98636 2.00366 2.04892 2.07033 2.13577 1 1 C 1S 0.03095 0.00581 0.00000 -0.01508 0.00000 2 2S 0.44604 -0.28529 0.00000 0.49714 0.00000 3 3S 0.07271 -0.79953 0.00000 1.51696 0.00000 4 4PX 0.00000 0.00000 -0.20581 0.00000 -0.10706 5 4PY -0.06536 -0.01764 0.00000 -0.05015 0.00000 6 4PZ -0.34519 0.10147 0.00000 -0.46285 0.00000 7 5PX 0.00000 0.00000 -0.12162 0.00000 -0.18464 8 5PY 1.73311 -0.33150 0.00000 -0.67180 0.00000 9 5PZ -0.27840 0.68646 0.00000 -0.77337 0.00000 10 6D 0 -0.11104 -0.22440 0.00000 0.35414 0.00000 11 6D+1 0.00000 0.00000 -0.08024 0.00000 0.49951 12 6D-1 0.30370 0.21639 0.00000 -0.25846 0.00000 13 6D+2 0.25375 -0.14560 0.00000 -0.07677 0.00000 14 6D-2 0.00000 0.00000 -0.44209 0.00000 0.12926 15 2 C 1S -0.03095 -0.00581 0.00000 -0.01508 0.00000 16 2S -0.44604 0.28529 0.00000 0.49714 0.00000 17 3S -0.07271 0.79953 0.00000 1.51696 0.00000 18 4PX 0.00000 0.00000 0.20581 0.00000 0.10706 19 4PY -0.06536 -0.01764 0.00000 0.05015 0.00000 20 4PZ 0.34519 -0.10147 0.00000 -0.46285 0.00000 21 5PX 0.00000 0.00000 0.12162 0.00000 0.18464 22 5PY 1.73311 -0.33150 0.00000 0.67180 0.00000 23 5PZ 0.27840 -0.68646 0.00000 -0.77337 0.00000 24 6D 0 0.11104 0.22440 0.00000 0.35414 0.00000 25 6D+1 0.00000 0.00000 0.08024 0.00000 -0.49951 26 6D-1 0.30370 0.21639 0.00000 0.25846 0.00000 27 6D+2 -0.25375 0.14560 0.00000 -0.07677 0.00000 28 6D-2 0.00000 0.00000 -0.44209 0.00000 0.12926 29 3 C 1S 0.01208 0.01333 0.00000 0.03416 0.00000 30 2S -0.07830 -0.26439 0.00000 -0.19370 0.00000 31 3S 1.08831 -0.67819 0.00000 -1.44009 0.00000 32 4PX 0.00000 0.00000 -0.13393 0.00000 0.00855 33 4PY 0.03959 0.45915 0.00000 -0.28087 0.00000 34 4PZ 0.02260 0.21962 0.00000 -0.32486 0.00000 35 5PX 0.00000 0.00000 -0.05031 0.00000 0.05241 36 5PY -1.43950 1.48618 0.00000 0.00577 0.00000 37 5PZ -1.31322 0.99350 0.00000 -0.95795 0.00000 38 6D 0 -0.10064 0.34330 0.00000 -0.43988 0.00000 39 6D+1 0.00000 0.00000 0.40688 0.00000 0.37643 40 6D-1 -0.21473 -0.14913 0.00000 -0.52651 0.00000 41 6D+2 0.13173 0.26869 0.00000 0.06871 0.00000 42 6D-2 0.00000 0.00000 0.07139 0.00000 0.87641 43 4 C 1S -0.01208 -0.01333 0.00000 0.03416 0.00000 44 2S 0.07830 0.26439 0.00000 -0.19370 0.00000 45 3S -1.08831 0.67819 0.00000 -1.44009 0.00000 46 4PX 0.00000 0.00000 0.13393 0.00000 -0.00855 47 4PY 0.03959 0.45915 0.00000 0.28087 0.00000 48 4PZ -0.02260 -0.21962 0.00000 -0.32486 0.00000 49 5PX 0.00000 0.00000 0.05031 0.00000 -0.05241 50 5PY -1.43950 1.48618 0.00000 -0.00577 0.00000 51 5PZ 1.31322 -0.99350 0.00000 -0.95795 0.00000 52 6D 0 0.10064 -0.34330 0.00000 -0.43988 0.00000 53 6D+1 0.00000 0.00000 -0.40688 0.00000 -0.37643 54 6D-1 -0.21473 -0.14913 0.00000 0.52651 0.00000 55 6D+2 -0.13173 -0.26869 0.00000 0.06871 0.00000 56 6D-2 0.00000 0.00000 0.07139 0.00000 0.87641 57 5 O 1S 0.00000 0.00000 0.00000 0.02188 0.00000 58 2S 0.00000 0.00000 0.00000 0.20543 0.00000 59 3S 0.00000 0.00000 0.00000 -0.97931 0.00000 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.44337 0.31593 0.00000 0.00000 0.00000 62 4PZ 0.00000 0.00000 0.00000 -0.01923 0.00000 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY 0.25413 -0.38399 0.00000 0.00000 0.00000 65 5PZ 0.00000 0.00000 0.00000 0.42371 0.00000 66 6D 0 0.00000 0.00000 0.00000 -0.05816 0.00000 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 -0.02086 -0.00689 0.00000 0.00000 0.00000 69 6D+2 0.00000 0.00000 0.00000 -0.08400 0.00000 70 6D-2 0.00000 0.00000 0.03373 0.00000 0.14551 71 6 H 1S -0.37475 -0.07535 0.00000 0.14808 0.00000 72 2S -0.43351 0.12421 0.00000 0.16733 0.00000 73 3PX 0.00000 0.00000 0.61283 0.00000 -0.12793 74 3PY -0.22583 -0.26041 0.00000 0.09227 0.00000 75 3PZ 0.16979 -0.16974 0.00000 0.28283 0.00000 76 7 H 1S 0.37475 0.07535 0.00000 0.14808 0.00000 77 2S 0.43351 -0.12421 0.00000 0.16733 0.00000 78 3PX 0.00000 0.00000 -0.61283 0.00000 0.12793 79 3PY -0.22583 -0.26041 0.00000 -0.09227 0.00000 80 3PZ -0.16979 0.16974 0.00000 0.28283 0.00000 81 8 H 1S -0.21586 -0.04978 0.00000 -0.12226 0.00000 82 2S -0.09965 0.06206 0.00000 -0.11760 0.00000 83 3PX 0.00000 0.00000 0.38958 0.00000 -0.21566 84 3PY 0.35023 -0.42843 0.00000 -0.21643 0.00000 85 3PZ 0.39230 -0.08462 0.00000 0.14783 0.00000 86 9 H 1S 0.21586 0.04978 0.00000 -0.12226 0.00000 87 2S 0.09965 -0.06206 0.00000 -0.11760 0.00000 88 3PX 0.00000 0.00000 -0.38958 0.00000 0.21566 89 3PY 0.35023 -0.42843 0.00000 0.21643 0.00000 90 3PZ -0.39230 0.08462 0.00000 0.14783 0.00000 71 72 73 74 75 (A1)--V (B2)--V (B1)--V (A1)--V (B2)--V Eigenvalues -- 2.16414 2.18806 2.19149 2.22717 2.29777 1 1 C 1S 0.01191 0.07830 0.00000 0.04256 0.06126 2 2S -0.12632 0.76005 0.00000 0.32140 0.40998 3 3S -1.60401 -1.87047 0.00000 -1.99417 -4.15825 4 4PX 0.00000 0.00000 -0.01736 0.00000 0.00000 5 4PY 0.32526 0.01267 0.00000 0.10213 0.27198 6 4PZ 0.02852 0.12944 0.00000 0.47742 0.44027 7 5PX 0.00000 0.00000 0.06653 0.00000 0.00000 8 5PY 0.63230 0.74899 0.00000 0.23152 1.75492 9 5PZ 0.33015 1.35223 0.00000 1.28137 1.60755 10 6D 0 0.35950 -0.19764 0.00000 -0.58989 -0.41575 11 6D+1 0.00000 0.00000 0.58184 0.00000 0.00000 12 6D-1 0.11596 -0.10179 0.00000 -0.37413 -0.10890 13 6D+2 0.38617 0.50608 0.00000 0.21112 0.34290 14 6D-2 0.00000 0.00000 0.41142 0.00000 0.00000 15 2 C 1S 0.01191 -0.07830 0.00000 0.04256 -0.06126 16 2S -0.12632 -0.76005 0.00000 0.32140 -0.40998 17 3S -1.60401 1.87047 0.00000 -1.99417 4.15825 18 4PX 0.00000 0.00000 -0.01736 0.00000 0.00000 19 4PY -0.32526 0.01267 0.00000 -0.10213 0.27198 20 4PZ 0.02852 -0.12944 0.00000 0.47742 -0.44027 21 5PX 0.00000 0.00000 0.06653 0.00000 0.00000 22 5PY -0.63230 0.74899 0.00000 -0.23152 1.75492 23 5PZ 0.33015 -1.35223 0.00000 1.28137 -1.60755 24 6D 0 0.35950 0.19764 0.00000 -0.58989 0.41575 25 6D+1 0.00000 0.00000 0.58184 0.00000 0.00000 26 6D-1 -0.11596 -0.10179 0.00000 0.37413 -0.10890 27 6D+2 0.38617 -0.50608 0.00000 0.21112 -0.34290 28 6D-2 0.00000 0.00000 -0.41142 0.00000 0.00000 29 3 C 1S -0.04828 0.06836 0.00000 -0.04387 -0.08046 30 2S -0.64824 0.51596 0.00000 -0.21609 -0.36655 31 3S 1.27702 -1.91069 0.00000 2.26454 6.02178 32 4PX 0.00000 0.00000 0.05091 0.00000 0.00000 33 4PY -0.10521 0.50114 0.00000 0.22157 -0.37779 34 4PZ -0.05427 0.19968 0.00000 0.50516 0.58048 35 5PX 0.00000 0.00000 0.01694 0.00000 0.00000 36 5PY -0.21619 2.53057 0.00000 0.26129 -1.51629 37 5PZ 0.89561 0.32732 0.00000 1.07311 2.50069 38 6D 0 0.50587 0.20993 0.00000 0.31813 0.30296 39 6D+1 0.00000 0.00000 0.57432 0.00000 0.00000 40 6D-1 -0.08079 0.18597 0.00000 0.02108 0.00198 41 6D+2 -0.09853 0.66755 0.00000 -0.38430 -0.58939 42 6D-2 0.00000 0.00000 -0.11945 0.00000 0.00000 43 4 C 1S -0.04828 -0.06836 0.00000 -0.04387 0.08046 44 2S -0.64824 -0.51596 0.00000 -0.21609 0.36655 45 3S 1.27702 1.91069 0.00000 2.26454 -6.02178 46 4PX 0.00000 0.00000 0.05091 0.00000 0.00000 47 4PY 0.10521 0.50114 0.00000 -0.22157 -0.37779 48 4PZ -0.05427 -0.19968 0.00000 0.50516 -0.58048 49 5PX 0.00000 0.00000 0.01694 0.00000 0.00000 50 5PY 0.21619 2.53057 0.00000 -0.26129 -1.51629 51 5PZ 0.89561 -0.32732 0.00000 1.07311 -2.50069 52 6D 0 0.50587 -0.20993 0.00000 0.31813 -0.30296 53 6D+1 0.00000 0.00000 0.57432 0.00000 0.00000 54 6D-1 0.08079 0.18597 0.00000 -0.02108 0.00198 55 6D+2 -0.09853 -0.66755 0.00000 -0.38430 0.58939 56 6D-2 0.00000 0.00000 0.11945 0.00000 0.00000 57 5 O 1S -0.03157 0.00000 0.00000 0.00796 0.00000 58 2S -0.59857 0.00000 0.00000 0.64408 0.00000 59 3S 1.88610 0.00000 0.00000 -1.07770 0.00000 60 4PX 0.00000 0.00000 0.10459 0.00000 0.00000 61 4PY 0.00000 0.26542 0.00000 0.00000 0.11949 62 4PZ -0.30798 0.00000 0.00000 0.01429 0.00000 63 5PX 0.00000 0.00000 -0.19941 0.00000 0.00000 64 5PY 0.00000 -0.38924 0.00000 0.00000 0.34115 65 5PZ -0.43550 0.00000 0.00000 0.22256 0.00000 66 6D 0 -0.20930 0.00000 0.00000 0.06478 0.00000 67 6D+1 0.00000 0.00000 0.13894 0.00000 0.00000 68 6D-1 0.00000 -0.06244 0.00000 0.00000 -0.01429 69 6D+2 -0.02706 0.00000 0.00000 -0.03222 0.00000 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 H 1S 0.15115 0.06972 0.00000 0.12709 -0.05102 72 2S -0.21833 -0.54601 0.00000 -0.27898 -0.64147 73 3PX 0.00000 0.00000 -0.54261 0.00000 0.00000 74 3PY 0.22544 0.25751 0.00000 0.20496 0.25783 75 3PZ -0.22292 -0.06098 0.00000 0.14080 0.09596 76 7 H 1S 0.15115 -0.06972 0.00000 0.12709 0.05102 77 2S -0.21833 0.54601 0.00000 -0.27898 0.64147 78 3PX 0.00000 0.00000 -0.54261 0.00000 0.00000 79 3PY -0.22544 0.25751 0.00000 -0.20496 0.25783 80 3PZ -0.22292 0.06098 0.00000 0.14080 -0.09596 81 8 H 1S -0.07599 0.04977 0.00000 -0.19597 -0.01770 82 2S 0.33380 -0.47287 0.00000 0.25865 0.79142 83 3PX 0.00000 0.00000 0.40227 0.00000 0.00000 84 3PY 0.06417 -0.01408 0.00000 -0.29823 -0.27092 85 3PZ 0.32283 -0.21698 0.00000 -0.03518 0.26129 86 9 H 1S -0.07599 -0.04977 0.00000 -0.19597 0.01770 87 2S 0.33380 0.47287 0.00000 0.25865 -0.79142 88 3PX 0.00000 0.00000 0.40227 0.00000 0.00000 89 3PY -0.06417 -0.01408 0.00000 0.29823 -0.27092 90 3PZ 0.32283 0.21698 0.00000 -0.03518 -0.26129 76 77 78 79 80 (A1)--V (A2)--V (B2)--V (B2)--V (A1)--V Eigenvalues -- 2.37935 2.51070 2.54072 2.65864 2.67189 1 1 C 1S 0.02971 0.00000 -0.05176 0.02288 -0.02689 2 2S 0.28612 0.00000 -0.03325 -0.12587 0.11238 3 3S -2.07779 0.00000 2.36992 -3.30293 1.71884 4 4PX 0.00000 -0.09289 0.00000 0.00000 0.00000 5 4PY 0.35140 0.00000 0.04312 -0.32176 0.60377 6 4PZ -0.11447 0.00000 0.02460 0.29496 0.40042 7 5PX 0.00000 -0.05266 0.00000 0.00000 0.00000 8 5PY 1.45657 0.00000 -1.10315 1.17433 -0.14103 9 5PZ 0.53485 0.00000 0.03640 1.37033 -0.34434 10 6D 0 -0.14490 0.00000 0.89829 0.07431 -0.11842 11 6D+1 0.00000 0.43833 0.00000 0.00000 0.00000 12 6D-1 0.10703 0.00000 -0.00915 0.27092 0.00105 13 6D+2 0.09338 0.00000 -0.04257 0.37507 -0.39792 14 6D-2 0.00000 0.48436 0.00000 0.00000 0.00000 15 2 C 1S 0.02971 0.00000 0.05176 -0.02288 -0.02689 16 2S 0.28612 0.00000 0.03325 0.12587 0.11238 17 3S -2.07779 0.00000 -2.36992 3.30293 1.71884 18 4PX 0.00000 0.09289 0.00000 0.00000 0.00000 19 4PY -0.35140 0.00000 0.04312 -0.32176 -0.60377 20 4PZ -0.11447 0.00000 -0.02460 -0.29496 0.40042 21 5PX 0.00000 0.05266 0.00000 0.00000 0.00000 22 5PY -1.45657 0.00000 -1.10315 1.17433 0.14103 23 5PZ 0.53485 0.00000 -0.03640 -1.37033 -0.34434 24 6D 0 -0.14490 0.00000 -0.89829 -0.07431 -0.11842 25 6D+1 0.00000 -0.43833 0.00000 0.00000 0.00000 26 6D-1 -0.10703 0.00000 -0.00915 0.27092 -0.00105 27 6D+2 0.09338 0.00000 0.04257 -0.37507 -0.39792 28 6D-2 0.00000 0.48436 0.00000 0.00000 0.00000 29 3 C 1S -0.02290 0.00000 0.00737 -0.09850 0.03104 30 2S -0.21117 0.00000 -0.77203 -0.50275 0.79194 31 3S 1.36735 0.00000 -1.94508 6.15218 -0.89231 32 4PX 0.00000 0.15248 0.00000 0.00000 0.00000 33 4PY 0.30050 0.00000 -0.06537 -0.00338 -0.00176 34 4PZ 0.02304 0.00000 -0.17214 -0.30959 -0.17042 35 5PX 0.00000 0.09300 0.00000 0.00000 0.00000 36 5PY -0.44256 0.00000 0.69796 -1.59794 0.13300 37 5PZ 0.94100 0.00000 -0.46852 2.23449 -0.69760 38 6D 0 -0.20124 0.00000 0.20446 0.38676 0.38000 39 6D+1 0.00000 0.77949 0.00000 0.00000 0.00000 40 6D-1 -0.05319 0.00000 -0.24006 0.44759 -0.14201 41 6D+2 -0.21250 0.00000 0.47060 -0.51863 0.30311 42 6D-2 0.00000 -0.49441 0.00000 0.00000 0.00000 43 4 C 1S -0.02290 0.00000 -0.00737 0.09850 0.03104 44 2S -0.21117 0.00000 0.77203 0.50275 0.79194 45 3S 1.36735 0.00000 1.94508 -6.15218 -0.89231 46 4PX 0.00000 -0.15248 0.00000 0.00000 0.00000 47 4PY -0.30050 0.00000 -0.06537 -0.00338 0.00176 48 4PZ 0.02304 0.00000 0.17214 0.30959 -0.17042 49 5PX 0.00000 -0.09300 0.00000 0.00000 0.00000 50 5PY 0.44256 0.00000 0.69796 -1.59794 -0.13300 51 5PZ 0.94100 0.00000 0.46852 -2.23449 -0.69760 52 6D 0 -0.20124 0.00000 -0.20446 -0.38676 0.38000 53 6D+1 0.00000 -0.77949 0.00000 0.00000 0.00000 54 6D-1 0.05319 0.00000 -0.24006 0.44759 0.14201 55 6D+2 -0.21250 0.00000 -0.47060 0.51863 0.30311 56 6D-2 0.00000 -0.49441 0.00000 0.00000 0.00000 57 5 O 1S -0.02972 0.00000 0.00000 0.00000 0.01592 58 2S -1.71228 0.00000 0.00000 0.00000 0.07790 59 3S 3.82639 0.00000 0.00000 0.00000 -0.66564 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 0.00000 0.14524 0.36108 0.00000 62 4PZ 0.11621 0.00000 0.00000 0.00000 0.08811 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00000 0.00000 -1.49269 -0.22260 0.00000 65 5PZ -1.07543 0.00000 0.00000 0.00000 0.20306 66 6D 0 -0.02279 0.00000 0.00000 0.00000 0.11239 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.00000 0.03601 0.06732 0.00000 69 6D+2 0.23709 0.00000 0.00000 0.00000 -0.09175 70 6D-2 0.00000 -0.02250 0.00000 0.00000 0.00000 71 6 H 1S -0.24828 0.00000 -0.08286 0.19537 -0.69765 72 2S -0.45565 0.00000 0.02560 -0.24274 -0.26264 73 3PX 0.00000 -0.38189 0.00000 0.00000 0.00000 74 3PY 0.16133 0.00000 0.39423 -0.18622 0.65538 75 3PZ 0.24477 0.00000 -0.28460 -0.54119 0.53646 76 7 H 1S -0.24828 0.00000 0.08286 -0.19537 -0.69765 77 2S -0.45565 0.00000 -0.02560 0.24274 -0.26264 78 3PX 0.00000 0.38189 0.00000 0.00000 0.00000 79 3PY -0.16133 0.00000 0.39423 -0.18622 -0.65538 80 3PZ 0.24477 0.00000 0.28460 0.54119 0.53646 81 8 H 1S 0.00410 0.00000 0.12342 -0.19729 -0.36266 82 2S 0.24493 0.00000 0.02108 0.39451 -0.27705 83 3PX 0.00000 0.54581 0.00000 0.00000 0.00000 84 3PY -0.13283 0.00000 -0.08278 0.39313 0.52333 85 3PZ -0.31422 0.00000 0.44907 -0.22275 -0.14074 86 9 H 1S 0.00410 0.00000 -0.12342 0.19729 -0.36266 87 2S 0.24493 0.00000 -0.02108 -0.39451 -0.27705 88 3PX 0.00000 -0.54581 0.00000 0.00000 0.00000 89 3PY 0.13283 0.00000 -0.08278 0.39313 -0.52333 90 3PZ -0.31422 0.00000 -0.44907 0.22275 -0.14074 81 82 83 84 85 (A1)--V (B2)--V (B2)--V (A1)--V (B1)--V Eigenvalues -- 2.82680 2.94192 2.98538 3.00135 3.24217 1 1 C 1S 0.01729 -0.04852 0.02569 -0.02129 0.00000 2 2S 0.32929 -0.72327 -0.48729 0.32424 0.00000 3 3S -0.35901 0.54432 -0.97856 0.89616 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.08049 5 4PY 0.05657 0.39177 -0.55674 0.37848 0.00000 6 4PZ -0.20621 0.53162 -0.19040 0.00046 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.15003 8 5PY -0.04493 0.17564 -0.10764 0.19725 0.00000 9 5PZ 0.23476 -0.56882 -0.22731 0.10043 0.00000 10 6D 0 0.23723 -0.40045 -0.04702 0.29216 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.06362 12 6D-1 0.52668 -0.29897 -0.67373 0.91596 0.00000 13 6D+2 0.20834 -0.32864 0.49231 -0.24831 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 -0.39568 15 2 C 1S 0.01729 0.04852 -0.02569 -0.02129 0.00000 16 2S 0.32929 0.72327 0.48729 0.32424 0.00000 17 3S -0.35901 -0.54432 0.97856 0.89616 0.00000 18 4PX 0.00000 0.00000 0.00000 0.00000 0.08049 19 4PY -0.05657 0.39177 -0.55674 -0.37848 0.00000 20 4PZ -0.20621 -0.53162 0.19040 0.00046 0.00000 21 5PX 0.00000 0.00000 0.00000 0.00000 0.15003 22 5PY 0.04493 0.17564 -0.10764 -0.19725 0.00000 23 5PZ 0.23476 0.56882 0.22731 0.10043 0.00000 24 6D 0 0.23723 0.40045 0.04702 0.29216 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.06362 26 6D-1 -0.52668 -0.29897 -0.67373 -0.91596 0.00000 27 6D+2 0.20834 0.32864 -0.49231 -0.24831 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.39568 29 3 C 1S -0.03863 -0.02224 0.02782 0.00114 0.00000 30 2S -0.16949 -0.15759 -0.11639 -0.63402 0.00000 31 3S 1.16307 0.88224 -0.79272 -0.58654 0.00000 32 4PX 0.00000 0.00000 0.00000 0.00000 -0.00093 33 4PY 0.48088 0.60896 -0.19635 -0.23239 0.00000 34 4PZ -0.77744 0.19440 0.55310 0.09550 0.00000 35 5PX 0.00000 0.00000 0.00000 0.00000 -0.04584 36 5PY 0.35256 -0.93916 -0.00658 -0.08114 0.00000 37 5PZ -0.12654 -0.27401 0.14814 -0.00229 0.00000 38 6D 0 -0.13400 1.08411 0.08944 -0.61517 0.00000 39 6D+1 0.00000 0.00000 0.00000 0.00000 -0.10755 40 6D-1 -0.44610 0.30127 0.54068 0.45489 0.00000 41 6D+2 -0.44224 0.41086 0.37758 0.02498 0.00000 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.05541 43 4 C 1S -0.03863 0.02224 -0.02782 0.00114 0.00000 44 2S -0.16949 0.15759 0.11639 -0.63402 0.00000 45 3S 1.16307 -0.88224 0.79272 -0.58654 0.00000 46 4PX 0.00000 0.00000 0.00000 0.00000 -0.00093 47 4PY -0.48088 0.60896 -0.19635 0.23239 0.00000 48 4PZ -0.77744 -0.19440 -0.55310 0.09550 0.00000 49 5PX 0.00000 0.00000 0.00000 0.00000 -0.04584 50 5PY -0.35256 -0.93916 -0.00658 0.08114 0.00000 51 5PZ -0.12654 0.27401 -0.14814 -0.00229 0.00000 52 6D 0 -0.13400 -1.08411 -0.08944 -0.61517 0.00000 53 6D+1 0.00000 0.00000 0.00000 0.00000 -0.10755 54 6D-1 0.44610 0.30127 0.54068 -0.45489 0.00000 55 6D+2 -0.44224 -0.41086 -0.37758 0.02498 0.00000 56 6D-2 0.00000 0.00000 0.00000 0.00000 -0.05541 57 5 O 1S -0.02024 0.00000 0.00000 -0.01404 0.00000 58 2S 0.49875 0.00000 0.00000 0.25390 0.00000 59 3S -0.12462 0.00000 0.00000 0.02827 0.00000 60 4PX 0.00000 0.00000 0.00000 0.00000 0.07682 61 4PY 0.00000 -0.29630 -0.22212 0.00000 0.00000 62 4PZ -0.27546 0.00000 0.00000 -0.06505 0.00000 63 5PX 0.00000 0.00000 0.00000 0.00000 -0.43124 64 5PY 0.00000 0.57982 0.34241 0.00000 0.00000 65 5PZ -0.01799 0.00000 0.00000 -0.30927 0.00000 66 6D 0 -0.01977 0.00000 0.00000 0.41640 0.00000 67 6D+1 0.00000 0.00000 0.00000 0.00000 1.02608 68 6D-1 0.00000 -0.01950 -0.09618 0.00000 0.00000 69 6D+2 -0.15975 0.00000 0.00000 -0.10468 0.00000 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 H 1S -0.13242 -0.19700 1.05008 -0.88055 0.00000 72 2S 0.00627 -0.03686 0.34146 -0.28933 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.12165 74 3PY 0.24798 0.02500 -0.83795 0.73861 0.00000 75 3PZ -0.21714 0.39102 -0.32145 0.00286 0.00000 76 7 H 1S -0.13242 0.19700 -1.05008 -0.88055 0.00000 77 2S 0.00627 0.03686 -0.34146 -0.28933 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.12165 79 3PY -0.24798 0.02500 -0.83795 -0.73861 0.00000 80 3PZ -0.21714 -0.39102 0.32145 0.00286 0.00000 81 8 H 1S -0.88045 -0.17553 0.73756 0.74182 0.00000 82 2S -0.43068 0.00546 0.24173 0.15006 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 -0.05675 84 3PY 0.29933 0.62417 -0.23628 -0.53682 0.00000 85 3PZ -0.80377 0.23644 0.61978 0.37093 0.00000 86 9 H 1S -0.88045 0.17553 -0.73756 0.74182 0.00000 87 2S -0.43068 -0.00546 -0.24173 0.15006 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 -0.05675 89 3PY -0.29933 0.62417 -0.23628 0.53682 0.00000 90 3PZ -0.80377 -0.23644 -0.61978 0.37093 0.00000 86 87 88 89 90 (A2)--V (A1)--V (B2)--V (B2)--V (A1)--V Eigenvalues -- 3.28577 3.48382 3.69593 3.77000 3.83420 1 1 C 1S 0.00000 0.03559 0.04953 0.03221 -0.00688 2 2S 0.00000 -0.48384 -0.07208 -0.17633 -0.15238 3 3S 0.00000 -1.48340 -2.39364 -1.27811 -0.60727 4 4PX -0.04380 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.21093 -0.19892 0.39564 -0.23307 6 4PZ 0.00000 -0.33484 -0.22145 -0.26442 -0.02542 7 5PX -0.05875 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.35645 0.43068 0.88294 -0.10968 9 5PZ 0.00000 0.18197 0.70793 -0.19839 0.25190 10 6D 0 0.00000 -0.04419 0.35156 0.05639 0.52144 11 6D+1 -0.30623 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 -0.09658 -0.98114 0.60040 -0.63468 13 6D+2 0.00000 0.45697 0.69769 0.19170 0.42755 14 6D-2 0.23892 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 0.03559 -0.04953 -0.03221 -0.00688 16 2S 0.00000 -0.48384 0.07208 0.17633 -0.15238 17 3S 0.00000 -1.48340 2.39364 1.27811 -0.60727 18 4PX 0.04380 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 -0.21093 -0.19892 0.39564 0.23307 20 4PZ 0.00000 -0.33484 0.22145 0.26442 -0.02542 21 5PX 0.05875 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 -0.35645 0.43068 0.88294 0.10968 23 5PZ 0.00000 0.18197 -0.70793 0.19839 0.25190 24 6D 0 0.00000 -0.04419 -0.35156 -0.05639 0.52144 25 6D+1 0.30623 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.09658 -0.98114 0.60040 0.63468 27 6D+2 0.00000 0.45697 -0.69769 -0.19170 0.42755 28 6D-2 0.23892 0.00000 0.00000 0.00000 0.00000 29 3 C 1S 0.00000 -0.00969 -0.05829 -0.02827 -0.02156 30 2S 0.00000 0.05909 0.22209 -0.22661 -0.00637 31 3S 0.00000 0.78140 3.61653 1.56376 0.67910 32 4PX -0.01853 0.00000 0.00000 0.00000 0.00000 33 4PY 0.00000 0.03716 0.24395 -0.06955 -0.05068 34 4PZ 0.00000 0.08243 -0.23520 -0.14683 -0.21457 35 5PX -0.00242 0.00000 0.00000 0.00000 0.00000 36 5PY 0.00000 0.07216 -0.33779 -0.82854 0.09629 37 5PZ 0.00000 0.28473 0.83160 0.52462 0.11300 38 6D 0 0.00000 0.12423 0.71156 -0.11583 0.32762 39 6D+1 -0.06838 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00000 -0.07353 -1.67559 0.11690 -0.41304 41 6D+2 0.00000 -0.03761 -0.30339 -0.17645 -0.01470 42 6D-2 -0.17405 0.00000 0.00000 0.00000 0.00000 43 4 C 1S 0.00000 -0.00969 0.05829 0.02827 -0.02156 44 2S 0.00000 0.05909 -0.22209 0.22661 -0.00637 45 3S 0.00000 0.78140 -3.61653 -1.56376 0.67910 46 4PX 0.01853 0.00000 0.00000 0.00000 0.00000 47 4PY 0.00000 -0.03716 0.24395 -0.06955 0.05068 48 4PZ 0.00000 0.08243 0.23520 0.14683 -0.21457 49 5PX 0.00242 0.00000 0.00000 0.00000 0.00000 50 5PY 0.00000 -0.07216 -0.33779 -0.82854 -0.09629 51 5PZ 0.00000 0.28473 -0.83160 -0.52462 0.11300 52 6D 0 0.00000 0.12423 -0.71156 0.11583 0.32762 53 6D+1 0.06838 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.00000 0.07353 -1.67559 0.11690 0.41304 55 6D+2 0.00000 -0.03761 0.30339 0.17645 -0.01470 56 6D-2 -0.17405 0.00000 0.00000 0.00000 0.00000 57 5 O 1S 0.00000 -0.05242 0.00000 0.00000 0.01131 58 2S 0.00000 -0.99000 0.00000 0.00000 0.02287 59 3S 0.00000 2.47658 0.00000 0.00000 -0.37142 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 0.00000 -0.13939 0.07322 0.00000 62 4PZ 0.00000 0.03596 0.00000 0.00000 0.04888 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00000 0.00000 -0.17635 1.40450 0.00000 65 5PZ 0.00000 -1.00362 0.00000 0.00000 -0.24195 66 6D 0 0.00000 0.46409 0.00000 0.00000 0.87034 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.00000 -0.06650 -1.19913 0.00000 69 6D+2 0.00000 -0.87560 0.00000 0.00000 0.60883 70 6D-2 1.04529 0.00000 0.00000 0.00000 0.00000 71 6 H 1S 0.00000 0.45319 1.03741 -0.20313 0.67101 72 2S 0.00000 0.08133 -0.00941 -0.16032 0.06110 73 3PX -0.00064 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 -0.33535 -0.59072 0.15263 -0.27880 75 3PZ 0.00000 -0.15130 -0.29454 -0.05414 -0.32889 76 7 H 1S 0.00000 0.45319 -1.03741 0.20313 0.67101 77 2S 0.00000 0.08133 0.00941 0.16032 0.06110 78 3PX 0.00064 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.33535 -0.59072 0.15263 0.27880 80 3PZ 0.00000 -0.15130 0.29454 0.05414 -0.32889 81 8 H 1S 0.00000 -0.14300 -1.56415 0.07095 -0.44107 82 2S 0.00000 -0.00581 -0.03827 0.17540 -0.05256 83 3PX 0.03692 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.04254 0.56589 -0.01100 0.24463 85 3PZ 0.00000 -0.06687 -0.77571 -0.03643 -0.14286 86 9 H 1S 0.00000 -0.14300 1.56415 -0.07095 -0.44107 87 2S 0.00000 -0.00581 0.03827 -0.17540 -0.05256 88 3PX -0.03692 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 -0.04254 0.56589 -0.01100 -0.24463 90 3PZ 0.00000 -0.06687 0.77571 0.03643 -0.14286 Alpha Density Matrix: 1 2 3 4 5 1 1 C 1S 1.03072 2 2S -0.05641 0.15280 3 3S -0.05982 0.11057 0.09224 4 4PX 0.00000 0.00000 0.00000 0.17427 5 4PY -0.00553 0.00671 0.02634 0.00000 0.17318 6 4PZ 0.00812 -0.01823 -0.01360 0.00000 0.02898 7 5PX 0.00000 0.00000 0.00000 0.12811 0.00000 8 5PY 0.00002 -0.00132 0.00031 0.00000 0.05222 9 5PZ 0.01077 -0.02040 -0.01805 0.00000 0.01244 10 6D 0 -0.00151 0.00347 0.00277 0.00000 -0.00131 11 6D+1 0.00000 0.00000 0.00000 -0.00747 0.00000 12 6D-1 0.00050 0.00008 0.00207 0.00000 0.01701 13 6D+2 0.00143 -0.00452 -0.00169 0.00000 0.00480 14 6D-2 0.00000 0.00000 0.00000 -0.00776 0.00000 15 2 C 1S -0.00220 0.00359 0.01476 0.00000 -0.00673 16 2S 0.00359 -0.00657 -0.02289 0.00000 0.01702 17 3S 0.01476 -0.02289 -0.02620 0.00000 0.02384 18 4PX 0.00000 0.00000 0.00000 -0.07221 0.00000 19 4PY 0.00673 -0.01702 -0.02384 0.00000 0.02723 20 4PZ -0.00145 0.00473 0.01010 0.00000 0.00471 21 5PX 0.00000 0.00000 0.00000 -0.07547 0.00000 22 5PY 0.01250 -0.02257 -0.01731 0.00000 0.02132 23 5PZ -0.00875 0.01387 0.01397 0.00000 0.00172 24 6D 0 0.00122 -0.00278 -0.00103 0.00000 0.00796 25 6D+1 0.00000 0.00000 0.00000 0.00244 0.00000 26 6D-1 0.00097 -0.00219 -0.00123 0.00000 0.00580 27 6D+2 0.00025 -0.00098 0.00126 0.00000 0.00511 28 6D-2 0.00000 0.00000 0.00000 0.00190 0.00000 29 3 C 1S 0.00910 -0.01928 -0.00146 0.00000 0.00920 30 2S -0.01874 0.03644 0.00857 0.00000 -0.02173 31 3S 0.00244 -0.00207 -0.01938 0.00000 -0.01627 32 4PX 0.00000 0.00000 0.00000 0.13721 0.00000 33 4PY -0.01391 0.02796 0.02597 0.00000 -0.00040 34 4PZ -0.03834 0.08334 0.06643 0.00000 -0.03748 35 5PX 0.00000 0.00000 0.00000 0.10602 0.00000 36 5PY -0.00219 0.00618 0.00772 0.00000 0.00197 37 5PZ -0.00677 0.01814 0.01254 0.00000 -0.01289 38 6D 0 -0.00389 0.00749 0.00507 0.00000 -0.00605 39 6D+1 0.00000 0.00000 0.00000 0.01288 0.00000 40 6D-1 -0.00258 0.00650 0.00675 0.00000 0.00434 41 6D+2 -0.00089 0.00245 0.00253 0.00000 -0.00301 42 6D-2 0.00000 0.00000 0.00000 0.00443 0.00000 43 4 C 1S -0.00213 0.00450 0.00545 0.00000 -0.00465 44 2S 0.00506 -0.01041 -0.01203 0.00000 0.01023 45 3S -0.00568 0.00534 0.00870 0.00000 0.01931 46 4PX 0.00000 0.00000 0.00000 -0.02182 0.00000 47 4PY 0.00464 -0.01048 -0.02397 0.00000 0.00151 48 4PZ 0.00400 -0.00968 -0.03002 0.00000 0.01107 49 5PX 0.00000 0.00000 0.00000 -0.03288 0.00000 50 5PY 0.00255 -0.00517 -0.00866 0.00000 0.00571 51 5PZ -0.00347 0.00237 -0.00420 0.00000 0.00331 52 6D 0 0.00056 -0.00137 -0.00119 0.00000 0.00230 53 6D+1 0.00000 0.00000 0.00000 -0.00470 0.00000 54 6D-1 -0.00136 0.00328 0.00409 0.00000 0.00025 55 6D+2 0.00061 -0.00131 -0.00029 0.00000 0.00242 56 6D-2 0.00000 0.00000 0.00000 0.00948 0.00000 57 5 O 1S 0.00375 -0.00445 0.00899 0.00000 0.01687 58 2S -0.00533 0.00607 -0.01565 0.00000 -0.03499 59 3S -0.00405 -0.00378 -0.02230 0.00000 -0.03403 60 4PX 0.00000 0.00000 0.00000 0.05873 0.00000 61 4PY -0.02654 0.05531 0.03623 0.00000 -0.10596 62 4PZ 0.02093 -0.04701 -0.01409 0.00000 0.08166 63 5PX 0.00000 0.00000 0.00000 0.03310 0.00000 64 5PY -0.01365 0.02609 0.01609 0.00000 -0.05726 65 5PZ 0.01484 -0.03039 -0.01040 0.00000 0.05037 66 6D 0 -0.00081 0.00151 -0.00001 0.00000 -0.00459 67 6D+1 0.00000 0.00000 0.00000 -0.00354 0.00000 68 6D-1 0.00276 -0.00537 -0.00401 0.00000 0.00684 69 6D+2 0.00136 -0.00222 -0.00107 0.00000 -0.00008 70 6D-2 0.00000 0.00000 0.00000 0.00623 0.00000 71 6 H 1S -0.04400 0.08574 0.07702 0.00000 0.14395 72 2S -0.00768 0.01681 0.01758 0.00000 0.04665 73 3PX 0.00000 0.00000 0.00000 0.00692 0.00000 74 3PY 0.00519 -0.00913 -0.00738 0.00000 -0.00802 75 3PZ 0.00241 -0.00473 -0.00439 0.00000 -0.00653 76 7 H 1S -0.00350 0.01173 0.00690 0.00000 -0.01735 77 2S 0.00274 -0.00234 -0.00186 0.00000 -0.01002 78 3PX 0.00000 0.00000 0.00000 -0.00269 0.00000 79 3PY -0.00019 0.00066 0.00014 0.00000 0.00039 80 3PZ 0.00001 0.00007 0.00001 0.00000 -0.00099 81 8 H 1S 0.00865 -0.02130 -0.02954 0.00000 0.00550 82 2S 0.00527 -0.01188 -0.01448 0.00000 -0.00259 83 3PX 0.00000 0.00000 0.00000 0.00522 0.00000 84 3PY -0.00085 0.00159 0.00208 0.00000 -0.00170 85 3PZ -0.00047 0.00118 0.00012 0.00000 -0.00032 86 9 H 1S -0.00435 0.01042 0.02874 0.00000 -0.00657 87 2S -0.00409 0.00858 0.01424 0.00000 -0.00521 88 3PX 0.00000 0.00000 0.00000 -0.00086 0.00000 89 3PY -0.00022 0.00050 0.00121 0.00000 -0.00078 90 3PZ 0.00032 -0.00054 0.00058 0.00000 0.00015 6 7 8 9 10 6 4PZ 0.19670 7 5PX 0.00000 0.09765 8 5PY 0.01838 0.00000 0.02117 9 5PZ 0.04833 0.00000 0.00826 0.01643 10 6D 0 -0.00874 0.00000 -0.00219 -0.00210 0.00136 11 6D+1 0.00000 -0.00541 0.00000 0.00000 0.00000 12 6D-1 -0.01227 0.00000 0.00558 -0.00170 -0.00006 13 6D+2 -0.00752 0.00000 0.00010 -0.00103 0.00079 14 6D-2 0.00000 -0.00490 0.00000 0.00000 0.00000 15 2 C 1S -0.00145 0.00000 -0.01250 -0.00875 0.00122 16 2S 0.00473 0.00000 0.02257 0.01387 -0.00278 17 3S 0.01010 0.00000 0.01731 0.01397 -0.00103 18 4PX 0.00000 -0.07547 0.00000 0.00000 0.00000 19 4PY -0.00471 0.00000 0.02132 -0.00172 -0.00796 20 4PZ -0.00970 0.00000 0.00815 -0.00419 -0.00409 21 5PX 0.00000 -0.07050 0.00000 0.00000 0.00000 22 5PY -0.00815 0.00000 0.00857 0.00005 -0.00174 23 5PZ -0.00419 0.00000 -0.00005 -0.00317 -0.00018 24 6D 0 -0.00409 0.00000 0.00174 -0.00018 0.00049 25 6D+1 0.00000 0.00278 0.00000 0.00000 0.00000 26 6D-1 -0.00447 0.00000 0.00292 -0.00179 -0.00092 27 6D+2 -0.00049 0.00000 -0.00032 -0.00010 0.00077 28 6D-2 0.00000 0.00006 0.00000 0.00000 0.00000 29 3 C 1S 0.03637 0.00000 -0.00010 0.00451 -0.00382 30 2S -0.07198 0.00000 -0.00340 -0.01179 0.00737 31 3S -0.05318 0.00000 -0.00148 -0.00220 0.00646 32 4PX 0.00000 0.09555 0.00000 0.00000 0.00000 33 4PY -0.05847 0.00000 -0.01094 -0.02488 0.00540 34 4PZ -0.13800 0.00000 -0.02274 -0.04428 0.00522 35 5PX 0.00000 0.07631 0.00000 0.00000 0.00000 36 5PY -0.02825 0.00000 -0.00446 -0.01074 0.00223 37 5PZ -0.05137 0.00000 -0.00659 -0.01346 0.00206 38 6D 0 -0.00757 0.00000 -0.00279 -0.00315 0.00062 39 6D+1 0.00000 0.00937 0.00000 0.00000 0.00000 40 6D-1 -0.00720 0.00000 0.00076 -0.00283 0.00006 41 6D+2 -0.00198 0.00000 -0.00185 -0.00156 0.00015 42 6D-2 0.00000 0.00443 0.00000 0.00000 0.00000 43 4 C 1S -0.00386 0.00000 -0.00477 -0.00393 0.00005 44 2S 0.01042 0.00000 0.01017 0.00801 -0.00046 45 3S 0.00913 0.00000 0.00616 0.00218 0.00022 46 4PX 0.00000 -0.03581 0.00000 0.00000 0.00000 47 4PY 0.02454 0.00000 0.01178 0.01980 -0.00173 48 4PZ -0.00216 0.00000 0.00881 0.01246 0.00143 49 5PX 0.00000 -0.03842 0.00000 0.00000 0.00000 50 5PY 0.02033 0.00000 0.00760 0.00991 -0.00194 51 5PZ 0.00188 0.00000 0.00141 0.00332 0.00068 52 6D 0 -0.00003 0.00000 0.00115 -0.00005 -0.00032 53 6D+1 0.00000 -0.00515 0.00000 0.00000 0.00000 54 6D-1 -0.00837 0.00000 -0.00058 -0.00332 -0.00008 55 6D+2 0.00154 0.00000 0.00055 -0.00002 -0.00028 56 6D-2 0.00000 0.00705 0.00000 0.00000 0.00000 57 5 O 1S -0.01147 0.00000 0.00112 -0.00379 -0.00024 58 2S 0.02365 0.00000 -0.00633 0.00742 0.00095 59 3S 0.01818 0.00000 -0.00843 0.00723 0.00243 60 4PX 0.00000 0.03003 0.00000 0.00000 0.00000 61 4PY 0.08588 0.00000 -0.04571 0.00890 0.00557 62 4PZ -0.06498 0.00000 -0.00164 -0.00233 0.01494 63 5PX 0.00000 0.01687 0.00000 0.00000 0.00000 64 5PY 0.04935 0.00000 -0.02420 0.00628 0.00289 65 5PZ -0.05225 0.00000 -0.00291 -0.00339 0.01067 66 6D 0 -0.00081 0.00000 -0.00063 -0.00065 -0.00037 67 6D+1 0.00000 -0.00182 0.00000 0.00000 0.00000 68 6D-1 -0.00266 0.00000 0.00318 0.00046 -0.00045 69 6D+2 -0.00298 0.00000 -0.00068 -0.00067 0.00024 70 6D-2 0.00000 0.00515 0.00000 0.00000 0.00000 71 6 H 1S 0.08447 0.00000 0.04698 0.01589 -0.00321 72 2S 0.02799 0.00000 0.01495 0.00618 -0.00133 73 3PX 0.00000 0.00506 0.00000 0.00000 0.00000 74 3PY -0.00732 0.00000 -0.00253 -0.00099 0.00011 75 3PZ 0.00110 0.00000 -0.00153 0.00047 -0.00027 76 7 H 1S 0.00908 0.00000 -0.00116 0.00943 0.00227 77 2S 0.00234 0.00000 -0.00276 0.00310 0.00093 78 3PX 0.00000 -0.00288 0.00000 0.00000 0.00000 79 3PY 0.00020 0.00000 0.00088 0.00069 -0.00001 80 3PZ 0.00001 0.00000 -0.00014 -0.00057 -0.00033 81 8 H 1S 0.02358 0.00000 0.00664 0.01098 0.00328 82 2S 0.01935 0.00000 0.00174 0.00644 0.00021 83 3PX 0.00000 0.00364 0.00000 0.00000 0.00000 84 3PY -0.00176 0.00000 -0.00115 -0.00109 -0.00010 85 3PZ -0.00297 0.00000 -0.00012 -0.00072 0.00048 86 9 H 1S -0.01266 0.00000 -0.00707 -0.01699 -0.00067 87 2S -0.01067 0.00000 -0.00353 -0.00899 -0.00066 88 3PX 0.00000 -0.00138 0.00000 0.00000 0.00000 89 3PY 0.00066 0.00000 -0.00030 -0.00030 -0.00003 90 3PZ 0.00063 0.00000 -0.00010 -0.00042 -0.00003 11 12 13 14 15 11 6D+1 0.00148 12 6D-1 0.00000 0.00415 13 6D+2 0.00000 0.00087 0.00109 14 6D-2 -0.00030 0.00000 0.00000 0.00089 15 2 C 1S 0.00000 -0.00097 0.00025 0.00000 1.03072 16 2S 0.00000 0.00219 -0.00098 0.00000 -0.05641 17 3S 0.00000 0.00123 0.00126 0.00000 -0.05982 18 4PX 0.00244 0.00000 0.00000 -0.00190 0.00000 19 4PY 0.00000 0.00580 -0.00511 0.00000 0.00553 20 4PZ 0.00000 0.00447 -0.00049 0.00000 0.00812 21 5PX 0.00278 0.00000 0.00000 -0.00006 0.00000 22 5PY 0.00000 0.00292 0.00032 0.00000 -0.00002 23 5PZ 0.00000 0.00179 -0.00010 0.00000 0.01077 24 6D 0 0.00000 0.00092 0.00077 0.00000 -0.00151 25 6D+1 0.00108 0.00000 0.00000 -0.00053 0.00000 26 6D-1 0.00000 0.00050 -0.00018 0.00000 -0.00050 27 6D+2 0.00000 0.00018 0.00073 0.00000 0.00143 28 6D-2 0.00053 0.00000 0.00000 -0.00075 0.00000 29 3 C 1S 0.00000 -0.00290 -0.00073 0.00000 -0.00213 30 2S 0.00000 0.00474 0.00204 0.00000 0.00506 31 3S 0.00000 0.00287 0.00330 0.00000 -0.00568 32 4PX -0.01355 0.00000 0.00000 -0.00311 0.00000 33 4PY 0.00000 -0.00815 0.00306 0.00000 -0.00464 34 4PZ 0.00000 0.00865 0.00158 0.00000 0.00400 35 5PX -0.01061 0.00000 0.00000 -0.00172 0.00000 36 5PY 0.00000 -0.00249 0.00167 0.00000 -0.00255 37 5PZ 0.00000 0.00337 0.00114 0.00000 -0.00347 38 6D 0 0.00000 -0.00077 -0.00004 0.00000 0.00056 39 6D+1 -0.00077 0.00000 0.00000 -0.00048 0.00000 40 6D-1 0.00000 0.00130 0.00018 0.00000 0.00136 41 6D+2 0.00000 -0.00078 -0.00001 0.00000 0.00061 42 6D-2 0.00027 0.00000 0.00000 -0.00017 0.00000 43 4 C 1S 0.00000 -0.00219 -0.00003 0.00000 0.00910 44 2S 0.00000 0.00453 -0.00031 0.00000 -0.01874 45 3S 0.00000 0.00433 0.00017 0.00000 0.00244 46 4PX -0.00715 0.00000 0.00000 0.00067 0.00000 47 4PY 0.00000 0.00916 -0.00185 0.00000 0.01391 48 4PZ 0.00000 0.00054 -0.00031 0.00000 -0.03834 49 5PX -0.00502 0.00000 0.00000 0.00158 0.00000 50 5PY 0.00000 0.00383 -0.00131 0.00000 0.00219 51 5PZ 0.00000 0.00001 -0.00029 0.00000 -0.00677 52 6D 0 0.00000 -0.00015 -0.00009 0.00000 -0.00389 53 6D+1 -0.00006 0.00000 0.00000 -0.00006 0.00000 54 6D-1 0.00000 0.00091 0.00007 0.00000 0.00258 55 6D+2 0.00000 -0.00036 -0.00003 0.00000 -0.00089 56 6D-2 -0.00083 0.00000 0.00000 -0.00016 0.00000 57 5 O 1S 0.00000 0.00668 0.00136 0.00000 0.00375 58 2S 0.00000 -0.01346 -0.00260 0.00000 -0.00533 59 3S 0.00000 -0.01425 -0.00122 0.00000 -0.00405 60 4PX 0.01543 0.00000 0.00000 -0.01589 0.00000 61 4PY 0.00000 -0.02294 -0.00484 0.00000 0.02654 62 4PZ 0.00000 0.00835 0.01585 0.00000 0.02093 63 5PX 0.01256 0.00000 0.00000 -0.01113 0.00000 64 5PY 0.00000 -0.01265 -0.00261 0.00000 0.01365 65 5PZ 0.00000 0.00539 0.01082 0.00000 0.01484 66 6D 0 0.00000 -0.00027 -0.00051 0.00000 -0.00081 67 6D+1 -0.00036 0.00000 0.00000 0.00064 0.00000 68 6D-1 0.00000 0.00122 0.00026 0.00000 -0.00276 69 6D+2 0.00000 0.00019 0.00030 0.00000 0.00136 70 6D-2 -0.00025 0.00000 0.00000 -0.00015 0.00000 71 6 H 1S 0.00000 0.00934 -0.00244 0.00000 -0.00350 72 2S 0.00000 0.00345 -0.00048 0.00000 0.00274 73 3PX -0.00032 0.00000 0.00000 -0.00030 0.00000 74 3PY 0.00000 -0.00005 0.00036 0.00000 0.00019 75 3PZ 0.00000 -0.00068 -0.00022 0.00000 0.00001 76 7 H 1S 0.00000 -0.00203 0.00218 0.00000 -0.04400 77 2S 0.00000 -0.00084 0.00094 0.00000 -0.00768 78 3PX 0.00007 0.00000 0.00000 -0.00007 0.00000 79 3PY 0.00000 -0.00002 0.00012 0.00000 -0.00519 80 3PZ 0.00000 0.00003 -0.00030 0.00000 0.00241 81 8 H 1S 0.00000 -0.00832 0.00109 0.00000 -0.00435 82 2S 0.00000 -0.00441 -0.00039 0.00000 -0.00409 83 3PX -0.00054 0.00000 0.00000 -0.00011 0.00000 84 3PY 0.00000 0.00002 -0.00006 0.00000 0.00022 85 3PZ 0.00000 -0.00032 0.00019 0.00000 0.00032 86 9 H 1S 0.00000 -0.00207 0.00057 0.00000 0.00865 87 2S 0.00000 -0.00053 -0.00017 0.00000 0.00527 88 3PX -0.00029 0.00000 0.00000 0.00004 0.00000 89 3PY 0.00000 0.00000 -0.00001 0.00000 0.00085 90 3PZ 0.00000 -0.00028 0.00005 0.00000 -0.00047 16 17 18 19 20 16 2S 0.15280 17 3S 0.11057 0.09224 18 4PX 0.00000 0.00000 0.17427 19 4PY -0.00671 -0.02634 0.00000 0.17318 20 4PZ -0.01823 -0.01360 0.00000 -0.02898 0.19670 21 5PX 0.00000 0.00000 0.12811 0.00000 0.00000 22 5PY 0.00132 -0.00031 0.00000 0.05222 -0.01838 23 5PZ -0.02040 -0.01805 0.00000 -0.01244 0.04833 24 6D 0 0.00347 0.00277 0.00000 0.00131 -0.00874 25 6D+1 0.00000 0.00000 -0.00747 0.00000 0.00000 26 6D-1 -0.00008 -0.00207 0.00000 0.01701 0.01227 27 6D+2 -0.00452 -0.00169 0.00000 -0.00480 -0.00752 28 6D-2 0.00000 0.00000 0.00776 0.00000 0.00000 29 3 C 1S 0.00450 0.00545 0.00000 0.00465 -0.00386 30 2S -0.01041 -0.01203 0.00000 -0.01023 0.01042 31 3S 0.00534 0.00870 0.00000 -0.01931 0.00913 32 4PX 0.00000 0.00000 -0.02182 0.00000 0.00000 33 4PY 0.01048 0.02397 0.00000 0.00151 -0.02454 34 4PZ -0.00968 -0.03002 0.00000 -0.01107 -0.00216 35 5PX 0.00000 0.00000 -0.03288 0.00000 0.00000 36 5PY 0.00517 0.00866 0.00000 0.00571 -0.02033 37 5PZ 0.00237 -0.00420 0.00000 -0.00331 0.00188 38 6D 0 -0.00137 -0.00119 0.00000 -0.00230 -0.00003 39 6D+1 0.00000 0.00000 -0.00470 0.00000 0.00000 40 6D-1 -0.00328 -0.00409 0.00000 0.00025 0.00837 41 6D+2 -0.00131 -0.00029 0.00000 -0.00242 0.00154 42 6D-2 0.00000 0.00000 -0.00948 0.00000 0.00000 43 4 C 1S -0.01928 -0.00146 0.00000 -0.00920 0.03637 44 2S 0.03644 0.00857 0.00000 0.02173 -0.07198 45 3S -0.00207 -0.01938 0.00000 0.01627 -0.05318 46 4PX 0.00000 0.00000 0.13721 0.00000 0.00000 47 4PY -0.02796 -0.02597 0.00000 -0.00040 0.05847 48 4PZ 0.08334 0.06643 0.00000 0.03748 -0.13800 49 5PX 0.00000 0.00000 0.10602 0.00000 0.00000 50 5PY -0.00618 -0.00772 0.00000 0.00197 0.02825 51 5PZ 0.01814 0.01254 0.00000 0.01289 -0.05137 52 6D 0 0.00749 0.00507 0.00000 0.00605 -0.00757 53 6D+1 0.00000 0.00000 0.01288 0.00000 0.00000 54 6D-1 -0.00650 -0.00675 0.00000 0.00434 0.00720 55 6D+2 0.00245 0.00253 0.00000 0.00301 -0.00198 56 6D-2 0.00000 0.00000 -0.00443 0.00000 0.00000 57 5 O 1S -0.00445 0.00899 0.00000 -0.01687 -0.01147 58 2S 0.00607 -0.01565 0.00000 0.03499 0.02365 59 3S -0.00378 -0.02230 0.00000 0.03403 0.01818 60 4PX 0.00000 0.00000 0.05873 0.00000 0.00000 61 4PY -0.05531 -0.03623 0.00000 -0.10596 -0.08588 62 4PZ -0.04701 -0.01409 0.00000 -0.08166 -0.06498 63 5PX 0.00000 0.00000 0.03310 0.00000 0.00000 64 5PY -0.02609 -0.01609 0.00000 -0.05726 -0.04935 65 5PZ -0.03039 -0.01040 0.00000 -0.05037 -0.05225 66 6D 0 0.00151 -0.00001 0.00000 0.00459 -0.00081 67 6D+1 0.00000 0.00000 -0.00354 0.00000 0.00000 68 6D-1 0.00537 0.00401 0.00000 0.00684 0.00266 69 6D+2 -0.00222 -0.00107 0.00000 0.00008 -0.00298 70 6D-2 0.00000 0.00000 -0.00623 0.00000 0.00000 71 6 H 1S 0.01173 0.00690 0.00000 0.01735 0.00908 72 2S -0.00234 -0.00186 0.00000 0.01002 0.00234 73 3PX 0.00000 0.00000 -0.00269 0.00000 0.00000 74 3PY -0.00066 -0.00014 0.00000 0.00039 -0.00020 75 3PZ 0.00007 0.00001 0.00000 0.00099 0.00001 76 7 H 1S 0.08574 0.07702 0.00000 -0.14395 0.08447 77 2S 0.01681 0.01758 0.00000 -0.04665 0.02799 78 3PX 0.00000 0.00000 0.00692 0.00000 0.00000 79 3PY 0.00913 0.00738 0.00000 -0.00802 0.00732 80 3PZ -0.00473 -0.00439 0.00000 0.00653 0.00110 81 8 H 1S 0.01042 0.02874 0.00000 0.00657 -0.01266 82 2S 0.00858 0.01424 0.00000 0.00521 -0.01067 83 3PX 0.00000 0.00000 -0.00086 0.00000 0.00000 84 3PY -0.00050 -0.00121 0.00000 -0.00078 -0.00066 85 3PZ -0.00054 0.00058 0.00000 -0.00015 0.00063 86 9 H 1S -0.02130 -0.02954 0.00000 -0.00550 0.02358 87 2S -0.01188 -0.01448 0.00000 0.00259 0.01935 88 3PX 0.00000 0.00000 0.00522 0.00000 0.00000 89 3PY -0.00159 -0.00208 0.00000 -0.00170 0.00176 90 3PZ 0.00118 0.00012 0.00000 0.00032 -0.00297 21 22 23 24 25 21 5PX 0.09765 22 5PY 0.00000 0.02117 23 5PZ 0.00000 -0.00826 0.01643 24 6D 0 0.00000 0.00219 -0.00210 0.00136 25 6D+1 -0.00541 0.00000 0.00000 0.00000 0.00148 26 6D-1 0.00000 0.00558 0.00170 0.00006 0.00000 27 6D+2 0.00000 -0.00010 -0.00103 0.00079 0.00000 28 6D-2 0.00490 0.00000 0.00000 0.00000 0.00030 29 3 C 1S 0.00000 0.00477 -0.00393 0.00005 0.00000 30 2S 0.00000 -0.01017 0.00801 -0.00046 0.00000 31 3S 0.00000 -0.00616 0.00218 0.00022 0.00000 32 4PX -0.03581 0.00000 0.00000 0.00000 -0.00715 33 4PY 0.00000 0.01178 -0.01980 0.00173 0.00000 34 4PZ 0.00000 -0.00881 0.01246 0.00143 0.00000 35 5PX -0.03842 0.00000 0.00000 0.00000 -0.00502 36 5PY 0.00000 0.00760 -0.00991 0.00194 0.00000 37 5PZ 0.00000 -0.00141 0.00332 0.00068 0.00000 38 6D 0 0.00000 -0.00115 -0.00005 -0.00032 0.00000 39 6D+1 -0.00515 0.00000 0.00000 0.00000 -0.00006 40 6D-1 0.00000 -0.00058 0.00332 0.00008 0.00000 41 6D+2 0.00000 -0.00055 -0.00002 -0.00028 0.00000 42 6D-2 -0.00705 0.00000 0.00000 0.00000 0.00083 43 4 C 1S 0.00000 0.00010 0.00451 -0.00382 0.00000 44 2S 0.00000 0.00340 -0.01179 0.00737 0.00000 45 3S 0.00000 0.00148 -0.00220 0.00646 0.00000 46 4PX 0.09555 0.00000 0.00000 0.00000 -0.01355 47 4PY 0.00000 -0.01094 0.02488 -0.00540 0.00000 48 4PZ 0.00000 0.02274 -0.04428 0.00522 0.00000 49 5PX 0.07631 0.00000 0.00000 0.00000 -0.01061 50 5PY 0.00000 -0.00446 0.01074 -0.00223 0.00000 51 5PZ 0.00000 0.00659 -0.01346 0.00206 0.00000 52 6D 0 0.00000 0.00279 -0.00315 0.00062 0.00000 53 6D+1 0.00937 0.00000 0.00000 0.00000 -0.00077 54 6D-1 0.00000 0.00076 0.00283 -0.00006 0.00000 55 6D+2 0.00000 0.00185 -0.00156 0.00015 0.00000 56 6D-2 -0.00443 0.00000 0.00000 0.00000 -0.00027 57 5 O 1S 0.00000 -0.00112 -0.00379 -0.00024 0.00000 58 2S 0.00000 0.00633 0.00742 0.00095 0.00000 59 3S 0.00000 0.00843 0.00723 0.00243 0.00000 60 4PX 0.03003 0.00000 0.00000 0.00000 0.01543 61 4PY 0.00000 -0.04571 -0.00890 -0.00557 0.00000 62 4PZ 0.00000 0.00164 -0.00233 0.01494 0.00000 63 5PX 0.01687 0.00000 0.00000 0.00000 0.01256 64 5PY 0.00000 -0.02420 -0.00628 -0.00289 0.00000 65 5PZ 0.00000 0.00291 -0.00339 0.01067 0.00000 66 6D 0 0.00000 0.00063 -0.00065 -0.00037 0.00000 67 6D+1 -0.00182 0.00000 0.00000 0.00000 -0.00036 68 6D-1 0.00000 0.00318 -0.00046 0.00045 0.00000 69 6D+2 0.00000 0.00068 -0.00067 0.00024 0.00000 70 6D-2 -0.00515 0.00000 0.00000 0.00000 0.00025 71 6 H 1S 0.00000 0.00116 0.00943 0.00227 0.00000 72 2S 0.00000 0.00276 0.00310 0.00093 0.00000 73 3PX -0.00288 0.00000 0.00000 0.00000 0.00007 74 3PY 0.00000 0.00088 -0.00069 0.00001 0.00000 75 3PZ 0.00000 0.00014 -0.00057 -0.00033 0.00000 76 7 H 1S 0.00000 -0.04698 0.01589 -0.00321 0.00000 77 2S 0.00000 -0.01495 0.00618 -0.00133 0.00000 78 3PX 0.00506 0.00000 0.00000 0.00000 -0.00032 79 3PY 0.00000 -0.00253 0.00099 -0.00011 0.00000 80 3PZ 0.00000 0.00153 0.00047 -0.00027 0.00000 81 8 H 1S 0.00000 0.00707 -0.01699 -0.00067 0.00000 82 2S 0.00000 0.00353 -0.00899 -0.00066 0.00000 83 3PX -0.00138 0.00000 0.00000 0.00000 -0.00029 84 3PY 0.00000 -0.00030 0.00030 0.00003 0.00000 85 3PZ 0.00000 0.00010 -0.00042 -0.00003 0.00000 86 9 H 1S 0.00000 -0.00664 0.01098 0.00328 0.00000 87 2S 0.00000 -0.00174 0.00644 0.00021 0.00000 88 3PX 0.00364 0.00000 0.00000 0.00000 -0.00054 89 3PY 0.00000 -0.00115 0.00109 0.00010 0.00000 90 3PZ 0.00000 0.00012 -0.00072 0.00048 0.00000 26 27 28 29 30 26 6D-1 0.00415 27 6D+2 -0.00087 0.00109 28 6D-2 0.00000 0.00000 0.00089 29 3 C 1S 0.00219 -0.00003 0.00000 1.03131 30 2S -0.00453 -0.00031 0.00000 -0.05370 0.14200 31 3S -0.00433 0.00017 0.00000 -0.06699 0.11207 32 4PX 0.00000 0.00000 -0.00067 0.00000 0.00000 33 4PY 0.00916 0.00185 0.00000 0.00035 -0.00454 34 4PZ -0.00054 -0.00031 0.00000 -0.00109 0.00460 35 5PX 0.00000 0.00000 -0.00158 0.00000 0.00000 36 5PY 0.00383 0.00131 0.00000 0.00445 -0.00758 37 5PZ -0.00001 -0.00029 0.00000 -0.00598 0.00907 38 6D 0 0.00015 -0.00009 0.00000 -0.00086 0.00285 39 6D+1 0.00000 0.00000 0.00006 0.00000 0.00000 40 6D-1 0.00091 -0.00007 0.00000 -0.00101 0.00070 41 6D+2 0.00036 -0.00003 0.00000 0.00169 -0.00419 42 6D-2 0.00000 0.00000 -0.00016 0.00000 0.00000 43 4 C 1S 0.00290 -0.00073 0.00000 0.00739 -0.01465 44 2S -0.00474 0.00204 0.00000 -0.01465 0.02723 45 3S -0.00287 0.00330 0.00000 -0.00323 0.00999 46 4PX 0.00000 0.00000 0.00311 0.00000 0.00000 47 4PY -0.00815 -0.00306 0.00000 -0.03423 0.07076 48 4PZ -0.00865 0.00158 0.00000 0.00331 -0.00809 49 5PX 0.00000 0.00000 0.00172 0.00000 0.00000 50 5PY -0.00249 -0.00167 0.00000 -0.00748 0.01888 51 5PZ -0.00337 0.00114 0.00000 0.00221 -0.00443 52 6D 0 0.00077 -0.00004 0.00000 0.00296 -0.00614 53 6D+1 0.00000 0.00000 0.00048 0.00000 0.00000 54 6D-1 0.00130 -0.00018 0.00000 -0.00013 -0.00035 55 6D+2 0.00078 -0.00001 0.00000 0.00404 -0.00727 56 6D-2 0.00000 0.00000 -0.00017 0.00000 0.00000 57 5 O 1S -0.00668 0.00136 0.00000 -0.00123 0.00152 58 2S 0.01346 -0.00260 0.00000 0.00306 -0.00401 59 3S 0.01425 -0.00122 0.00000 0.00036 0.00015 60 4PX 0.00000 0.00000 0.01589 0.00000 0.00000 61 4PY -0.02294 0.00484 0.00000 0.00135 -0.00135 62 4PZ -0.00835 0.01585 0.00000 -0.01174 0.02282 63 5PX 0.00000 0.00000 0.01113 0.00000 0.00000 64 5PY -0.01265 0.00261 0.00000 0.00101 -0.00180 65 5PZ -0.00539 0.01082 0.00000 -0.00899 0.01814 66 6D 0 0.00027 -0.00051 0.00000 0.00000 0.00012 67 6D+1 0.00000 0.00000 -0.00064 0.00000 0.00000 68 6D-1 0.00122 -0.00026 0.00000 0.00047 -0.00108 69 6D+2 -0.00019 0.00030 0.00000 -0.00016 0.00031 70 6D-2 0.00000 0.00000 -0.00015 0.00000 0.00000 71 6 H 1S 0.00203 0.00218 0.00000 0.00944 -0.02106 72 2S 0.00084 0.00094 0.00000 0.00509 -0.00977 73 3PX 0.00000 0.00000 0.00007 0.00000 0.00000 74 3PY -0.00002 -0.00012 0.00000 -0.00073 0.00126 75 3PZ -0.00003 -0.00030 0.00000 0.00050 -0.00099 76 7 H 1S -0.00934 -0.00244 0.00000 -0.00305 0.00732 77 2S -0.00345 -0.00048 0.00000 -0.00128 0.00353 78 3PX 0.00000 0.00000 0.00030 0.00000 0.00000 79 3PY -0.00005 -0.00036 0.00000 0.00023 -0.00042 80 3PZ 0.00068 -0.00022 0.00000 0.00009 -0.00008 81 8 H 1S 0.00207 0.00057 0.00000 -0.04195 0.07693 82 2S 0.00053 -0.00017 0.00000 -0.00746 0.01478 83 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 84 3PY 0.00000 0.00001 0.00000 0.00357 -0.00594 85 3PZ 0.00028 0.00005 0.00000 -0.00452 0.00756 86 9 H 1S 0.00832 0.00109 0.00000 0.00746 -0.01548 87 2S 0.00441 -0.00039 0.00000 0.00467 -0.00879 88 3PX 0.00000 0.00000 0.00011 0.00000 0.00000 89 3PY 0.00002 0.00006 0.00000 -0.00051 0.00108 90 3PZ 0.00032 0.00019 0.00000 0.00085 -0.00140 31 32 33 34 35 31 3S 0.10248 32 4PX 0.00000 0.16536 33 4PY -0.00088 0.00000 0.19307 34 4PZ -0.01986 0.00000 0.00185 0.19715 35 5PX 0.00000 0.12524 0.00000 0.00000 0.09663 36 5PY -0.00542 0.00000 0.07291 0.00846 0.00000 37 5PZ 0.00373 0.00000 0.00027 0.05992 0.00000 38 6D 0 0.00131 0.00000 0.01085 0.00731 0.00000 39 6D+1 0.00000 0.01169 0.00000 0.00000 0.00900 40 6D-1 -0.00204 0.00000 -0.00127 0.00985 0.00000 41 6D+2 -0.00346 0.00000 0.00846 0.00353 0.00000 42 6D-2 0.00000 -0.00117 0.00000 0.00000 -0.00013 43 4 C 1S -0.00323 0.00000 0.03423 0.00331 0.00000 44 2S 0.00999 0.00000 -0.07076 -0.00809 0.00000 45 3S -0.00837 0.00000 -0.06438 0.01219 0.00000 46 4PX 0.00000 0.06275 0.00000 0.00000 0.03561 47 4PY 0.06438 0.00000 -0.15061 -0.01852 0.00000 48 4PZ 0.01219 0.00000 0.01852 0.00782 0.00000 49 5PX 0.00000 0.03561 0.00000 0.00000 0.01835 50 5PY 0.01643 0.00000 -0.06498 -0.01250 0.00000 51 5PZ -0.00063 0.00000 -0.00120 0.00867 0.00000 52 6D 0 -0.00492 0.00000 0.00677 0.00030 0.00000 53 6D+1 0.00000 0.00034 0.00000 0.00000 -0.00091 54 6D-1 -0.00283 0.00000 -0.00030 0.00976 0.00000 55 6D+2 -0.00536 0.00000 0.00746 -0.00083 0.00000 56 6D-2 0.00000 0.01014 0.00000 0.00000 0.00797 57 5 O 1S -0.00373 0.00000 -0.00329 0.00266 0.00000 58 2S 0.00624 0.00000 0.00769 -0.00720 0.00000 59 3S 0.01270 0.00000 0.01040 -0.01024 0.00000 60 4PX 0.00000 -0.05266 0.00000 0.00000 -0.05323 61 4PY -0.00912 0.00000 -0.00775 -0.01280 0.00000 62 4PZ 0.04413 0.00000 -0.00952 0.03109 0.00000 63 5PX 0.00000 -0.05477 0.00000 0.00000 -0.05008 64 5PY -0.00444 0.00000 -0.00436 -0.01129 0.00000 65 5PZ 0.03210 0.00000 -0.00381 0.02923 0.00000 66 6D 0 -0.00090 0.00000 0.00124 0.00142 0.00000 67 6D+1 0.00000 -0.00051 0.00000 0.00000 0.00026 68 6D-1 0.00024 0.00000 0.00009 -0.00202 0.00000 69 6D+2 0.00047 0.00000 0.00126 0.00101 0.00000 70 6D-2 0.00000 0.00402 0.00000 0.00000 0.00351 71 6 H 1S -0.03365 0.00000 -0.01622 -0.02947 0.00000 72 2S -0.01190 0.00000 -0.01259 -0.01239 0.00000 73 3PX 0.00000 0.00565 0.00000 0.00000 0.00435 74 3PY 0.00258 0.00000 -0.00089 0.00183 0.00000 75 3PZ -0.00010 0.00000 -0.00110 -0.00230 0.00000 76 7 H 1S 0.02183 0.00000 -0.01424 0.00021 0.00000 77 2S 0.00890 0.00000 -0.00998 -0.00090 0.00000 78 3PX 0.00000 -0.00055 0.00000 0.00000 -0.00107 79 3PY 0.00092 0.00000 0.00067 -0.00024 0.00000 80 3PZ -0.00112 0.00000 -0.00037 -0.00008 0.00000 81 8 H 1S 0.07876 0.00000 0.09882 -0.13218 0.00000 82 2S 0.01889 0.00000 0.03575 -0.05135 0.00000 83 3PX 0.00000 0.00641 0.00000 0.00000 0.00487 84 3PY -0.00566 0.00000 -0.00118 0.00780 0.00000 85 3PZ 0.00655 0.00000 0.00817 -0.00488 0.00000 86 9 H 1S -0.03846 0.00000 0.02583 0.00921 0.00000 87 2S -0.01763 0.00000 0.01417 0.01222 0.00000 88 3PX 0.00000 0.00249 0.00000 0.00000 0.00144 89 3PY -0.00053 0.00000 -0.00282 -0.00035 0.00000 90 3PZ -0.00242 0.00000 0.00233 -0.00141 0.00000 36 37 38 39 40 36 5PY 0.02956 37 5PZ 0.00243 0.02009 38 6D 0 0.00386 0.00218 0.00116 39 6D+1 0.00000 0.00000 0.00000 0.00099 40 6D-1 -0.00029 0.00264 0.00016 0.00000 0.00135 41 6D+2 0.00312 0.00081 0.00069 0.00000 0.00007 42 6D-2 0.00000 0.00000 0.00000 0.00021 0.00000 43 4 C 1S 0.00748 0.00221 0.00296 0.00000 0.00013 44 2S -0.01888 -0.00443 -0.00614 0.00000 0.00035 45 3S -0.01643 -0.00063 -0.00492 0.00000 0.00283 46 4PX 0.00000 0.00000 0.00000 0.00034 0.00000 47 4PY -0.06498 0.00120 -0.00677 0.00000 -0.00030 48 4PZ 0.01250 0.00867 0.00030 0.00000 -0.00976 49 5PX 0.00000 0.00000 0.00000 -0.00091 0.00000 50 5PY -0.02773 -0.00220 -0.00345 0.00000 0.00028 51 5PZ 0.00220 0.00353 -0.00008 0.00000 -0.00266 52 6D 0 0.00345 -0.00008 0.00007 0.00000 -0.00024 53 6D+1 0.00000 0.00000 0.00000 -0.00026 0.00000 54 6D-1 0.00028 0.00266 0.00024 0.00000 0.00118 55 6D+2 0.00315 -0.00048 0.00020 0.00000 -0.00017 56 6D-2 0.00000 0.00000 0.00000 0.00078 0.00000 57 5 O 1S -0.00195 -0.00151 -0.00092 0.00000 0.00031 58 2S 0.00583 0.00109 0.00167 0.00000 -0.00072 59 3S 0.00835 0.00116 0.00151 0.00000 -0.00089 60 4PX 0.00000 0.00000 0.00000 0.00133 0.00000 61 4PY -0.00747 -0.01357 0.00450 0.00000 -0.00761 62 4PZ 0.00865 0.01740 -0.00289 0.00000 0.00106 63 5PX 0.00000 0.00000 0.00000 0.00004 0.00000 64 5PY -0.00407 -0.00842 0.00221 0.00000 -0.00462 65 5PZ 0.00786 0.01483 -0.00150 0.00000 0.00060 66 6D 0 0.00035 0.00030 0.00023 0.00000 -0.00009 67 6D+1 0.00000 0.00000 0.00000 -0.00018 0.00000 68 6D-1 0.00039 0.00001 -0.00044 0.00000 0.00015 69 6D+2 0.00080 0.00041 0.00002 0.00000 -0.00005 70 6D-2 0.00000 0.00000 0.00000 0.00044 0.00000 71 6 H 1S -0.00967 -0.01761 -0.00353 0.00000 0.00469 72 2S -0.00530 -0.00621 -0.00189 0.00000 0.00133 73 3PX 0.00000 0.00000 0.00000 0.00052 0.00000 74 3PY 0.00010 0.00139 -0.00002 0.00000 -0.00027 75 3PZ -0.00047 -0.00054 -0.00005 0.00000 -0.00040 76 7 H 1S -0.01342 0.00390 0.00070 0.00000 0.00055 77 2S -0.00637 0.00123 0.00001 0.00000 -0.00003 78 3PX 0.00000 0.00000 0.00000 -0.00017 0.00000 79 3PY -0.00022 0.00030 0.00004 0.00000 0.00013 80 3PZ -0.00017 -0.00024 0.00001 0.00000 0.00013 81 8 H 1S 0.02851 -0.03572 0.00258 0.00000 -0.00781 82 2S 0.01052 -0.01457 0.00077 0.00000 -0.00375 83 3PX 0.00000 0.00000 0.00000 0.00045 0.00000 84 3PY 0.00012 0.00201 0.00013 0.00000 0.00033 85 3PZ 0.00252 -0.00113 0.00045 0.00000 -0.00019 86 9 H 1S 0.01509 -0.00637 0.00019 0.00000 0.00762 87 2S 0.00673 0.00037 0.00083 0.00000 0.00343 88 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 89 3PY -0.00094 -0.00055 -0.00019 0.00000 0.00038 90 3PZ 0.00146 -0.00100 -0.00009 0.00000 0.00020 41 42 43 44 45 41 6D+2 0.00072 42 6D-2 0.00000 0.00068 43 4 C 1S 0.00404 0.00000 1.03131 44 2S -0.00727 0.00000 -0.05370 0.14200 45 3S -0.00536 0.00000 -0.06699 0.11207 0.10248 46 4PX 0.00000 -0.01014 0.00000 0.00000 0.00000 47 4PY -0.00746 0.00000 -0.00035 0.00454 0.00088 48 4PZ -0.00083 0.00000 -0.00109 0.00460 -0.01986 49 5PX 0.00000 -0.00797 0.00000 0.00000 0.00000 50 5PY -0.00315 0.00000 -0.00445 0.00758 0.00542 51 5PZ -0.00048 0.00000 -0.00598 0.00907 0.00373 52 6D 0 0.00020 0.00000 -0.00086 0.00285 0.00131 53 6D+1 0.00000 -0.00078 0.00000 0.00000 0.00000 54 6D-1 0.00017 0.00000 0.00101 -0.00070 0.00204 55 6D+2 0.00046 0.00000 0.00169 -0.00419 -0.00346 56 6D-2 0.00000 0.00011 0.00000 0.00000 0.00000 57 5 O 1S -0.00064 0.00000 -0.00123 0.00152 -0.00373 58 2S 0.00120 0.00000 0.00306 -0.00401 0.00624 59 3S 0.00102 0.00000 0.00036 0.00015 0.01270 60 4PX 0.00000 0.00391 0.00000 0.00000 0.00000 61 4PY 0.00274 0.00000 -0.00135 0.00135 0.00912 62 4PZ -0.00214 0.00000 -0.01174 0.02282 0.04413 63 5PX 0.00000 0.00364 0.00000 0.00000 0.00000 64 5PY 0.00137 0.00000 -0.00101 0.00180 0.00444 65 5PZ -0.00139 0.00000 -0.00899 0.01814 0.03210 66 6D 0 0.00008 0.00000 0.00000 0.00012 -0.00090 67 6D+1 0.00000 -0.00002 0.00000 0.00000 0.00000 68 6D-1 -0.00025 0.00000 -0.00047 0.00108 -0.00024 69 6D+2 0.00001 0.00000 -0.00016 0.00031 0.00047 70 6D-2 0.00000 0.00035 0.00000 0.00000 0.00000 71 6 H 1S -0.00205 0.00000 -0.00305 0.00732 0.02183 72 2S -0.00100 0.00000 -0.00128 0.00353 0.00890 73 3PX 0.00000 0.00016 0.00000 0.00000 0.00000 74 3PY -0.00002 0.00000 -0.00023 0.00042 -0.00092 75 3PZ 0.00002 0.00000 0.00009 -0.00008 -0.00112 76 7 H 1S 0.00133 0.00000 0.00944 -0.02106 -0.03365 77 2S 0.00033 0.00000 0.00509 -0.00977 -0.01190 78 3PX 0.00000 -0.00038 0.00000 0.00000 0.00000 79 3PY 0.00012 0.00000 0.00073 -0.00126 -0.00258 80 3PZ 0.00000 0.00000 0.00050 -0.00099 -0.00010 81 8 H 1S -0.00036 0.00000 0.00746 -0.01548 -0.03846 82 2S 0.00026 0.00000 0.00467 -0.00879 -0.01763 83 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 84 3PY 0.00029 0.00000 0.00051 -0.00108 0.00053 85 3PZ 0.00006 0.00000 0.00085 -0.00140 -0.00242 86 9 H 1S 0.00040 0.00000 -0.04195 0.07693 0.07876 87 2S 0.00089 0.00000 -0.00746 0.01478 0.01889 88 3PX 0.00000 -0.00039 0.00000 0.00000 0.00000 89 3PY -0.00021 0.00000 -0.00357 0.00594 0.00566 90 3PZ -0.00007 0.00000 -0.00452 0.00756 0.00655 46 47 48 49 50 46 4PX 0.16536 47 4PY 0.00000 0.19307 48 4PZ 0.00000 -0.00185 0.19715 49 5PX 0.12524 0.00000 0.00000 0.09663 50 5PY 0.00000 0.07291 -0.00846 0.00000 0.02956 51 5PZ 0.00000 -0.00027 0.05992 0.00000 -0.00243 52 6D 0 0.00000 -0.01085 0.00731 0.00000 -0.00386 53 6D+1 0.01169 0.00000 0.00000 0.00900 0.00000 54 6D-1 0.00000 -0.00127 -0.00985 0.00000 -0.00029 55 6D+2 0.00000 -0.00846 0.00353 0.00000 -0.00312 56 6D-2 0.00117 0.00000 0.00000 0.00013 0.00000 57 5 O 1S 0.00000 0.00329 0.00266 0.00000 0.00195 58 2S 0.00000 -0.00769 -0.00720 0.00000 -0.00583 59 3S 0.00000 -0.01040 -0.01024 0.00000 -0.00835 60 4PX -0.05266 0.00000 0.00000 -0.05323 0.00000 61 4PY 0.00000 -0.00775 0.01280 0.00000 -0.00747 62 4PZ 0.00000 0.00952 0.03109 0.00000 -0.00865 63 5PX -0.05477 0.00000 0.00000 -0.05008 0.00000 64 5PY 0.00000 -0.00436 0.01129 0.00000 -0.00407 65 5PZ 0.00000 0.00381 0.02923 0.00000 -0.00786 66 6D 0 0.00000 -0.00124 0.00142 0.00000 -0.00035 67 6D+1 -0.00051 0.00000 0.00000 0.00026 0.00000 68 6D-1 0.00000 0.00009 0.00202 0.00000 0.00039 69 6D+2 0.00000 -0.00126 0.00101 0.00000 -0.00080 70 6D-2 -0.00402 0.00000 0.00000 -0.00351 0.00000 71 6 H 1S 0.00000 0.01424 0.00021 0.00000 0.01342 72 2S 0.00000 0.00998 -0.00090 0.00000 0.00637 73 3PX -0.00055 0.00000 0.00000 -0.00107 0.00000 74 3PY 0.00000 0.00067 0.00024 0.00000 -0.00022 75 3PZ 0.00000 0.00037 -0.00008 0.00000 0.00017 76 7 H 1S 0.00000 0.01622 -0.02947 0.00000 0.00967 77 2S 0.00000 0.01259 -0.01239 0.00000 0.00530 78 3PX 0.00565 0.00000 0.00000 0.00435 0.00000 79 3PY 0.00000 -0.00089 -0.00183 0.00000 0.00010 80 3PZ 0.00000 0.00110 -0.00230 0.00000 0.00047 81 8 H 1S 0.00000 -0.02583 0.00921 0.00000 -0.01509 82 2S 0.00000 -0.01417 0.01222 0.00000 -0.00673 83 3PX 0.00249 0.00000 0.00000 0.00144 0.00000 84 3PY 0.00000 -0.00282 0.00035 0.00000 -0.00094 85 3PZ 0.00000 -0.00233 -0.00141 0.00000 -0.00146 86 9 H 1S 0.00000 -0.09882 -0.13218 0.00000 -0.02851 87 2S 0.00000 -0.03575 -0.05135 0.00000 -0.01052 88 3PX 0.00641 0.00000 0.00000 0.00487 0.00000 89 3PY 0.00000 -0.00118 -0.00780 0.00000 0.00012 90 3PZ 0.00000 -0.00817 -0.00488 0.00000 -0.00252 51 52 53 54 55 51 5PZ 0.02009 52 6D 0 0.00218 0.00116 53 6D+1 0.00000 0.00000 0.00099 54 6D-1 -0.00264 -0.00016 0.00000 0.00135 55 6D+2 0.00081 0.00069 0.00000 -0.00007 0.00072 56 6D-2 0.00000 0.00000 -0.00021 0.00000 0.00000 57 5 O 1S -0.00151 -0.00092 0.00000 -0.00031 -0.00064 58 2S 0.00109 0.00167 0.00000 0.00072 0.00120 59 3S 0.00116 0.00151 0.00000 0.00089 0.00102 60 4PX 0.00000 0.00000 0.00133 0.00000 0.00000 61 4PY 0.01357 -0.00450 0.00000 -0.00761 -0.00274 62 4PZ 0.01740 -0.00289 0.00000 -0.00106 -0.00214 63 5PX 0.00000 0.00000 0.00004 0.00000 0.00000 64 5PY 0.00842 -0.00221 0.00000 -0.00462 -0.00137 65 5PZ 0.01483 -0.00150 0.00000 -0.00060 -0.00139 66 6D 0 0.00030 0.00023 0.00000 0.00009 0.00008 67 6D+1 0.00000 0.00000 -0.00018 0.00000 0.00000 68 6D-1 -0.00001 0.00044 0.00000 0.00015 0.00025 69 6D+2 0.00041 0.00002 0.00000 0.00005 0.00001 70 6D-2 0.00000 0.00000 -0.00044 0.00000 0.00000 71 6 H 1S 0.00390 0.00070 0.00000 -0.00055 0.00133 72 2S 0.00123 0.00001 0.00000 0.00003 0.00033 73 3PX 0.00000 0.00000 -0.00017 0.00000 0.00000 74 3PY -0.00030 -0.00004 0.00000 0.00013 -0.00012 75 3PZ -0.00024 0.00001 0.00000 -0.00013 0.00000 76 7 H 1S -0.01761 -0.00353 0.00000 -0.00469 -0.00205 77 2S -0.00621 -0.00189 0.00000 -0.00133 -0.00100 78 3PX 0.00000 0.00000 0.00052 0.00000 0.00000 79 3PY -0.00139 0.00002 0.00000 -0.00027 0.00002 80 3PZ -0.00054 -0.00005 0.00000 0.00040 0.00002 81 8 H 1S -0.00637 0.00019 0.00000 -0.00762 0.00040 82 2S 0.00037 0.00083 0.00000 -0.00343 0.00089 83 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 84 3PY 0.00055 0.00019 0.00000 0.00038 0.00021 85 3PZ -0.00100 -0.00009 0.00000 -0.00020 -0.00007 86 9 H 1S -0.03572 0.00258 0.00000 0.00781 -0.00036 87 2S -0.01457 0.00077 0.00000 0.00375 0.00026 88 3PX 0.00000 0.00000 0.00045 0.00000 0.00000 89 3PY -0.00201 -0.00013 0.00000 0.00033 -0.00029 90 3PZ -0.00113 0.00045 0.00000 0.00019 0.00006 56 57 58 59 60 56 6D-2 0.00068 57 5 O 1S 0.00000 1.04307 58 2S 0.00000 -0.08772 0.22226 59 3S 0.00000 -0.12023 0.24361 0.27140 60 4PX -0.00391 0.00000 0.00000 0.00000 0.35801 61 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 4PZ 0.00000 -0.02037 0.04936 0.08436 0.00000 63 5PX -0.00364 0.00000 0.00000 0.00000 0.26296 64 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 5PZ 0.00000 -0.01517 0.04283 0.06782 0.00000 66 6D 0 0.00000 0.00046 -0.00127 -0.00225 0.00000 67 6D+1 0.00002 0.00000 0.00000 0.00000 -0.01260 68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 69 6D+2 0.00000 0.00141 -0.00263 -0.00223 0.00000 70 6D-2 0.00035 0.00000 0.00000 0.00000 0.00000 71 6 H 1S 0.00000 0.00662 -0.01665 -0.02512 0.00000 72 2S 0.00000 0.00275 -0.00537 -0.00696 0.00000 73 3PX 0.00038 0.00000 0.00000 0.00000 0.00205 74 3PY 0.00000 0.00086 -0.00112 -0.00049 0.00000 75 3PZ 0.00000 -0.00036 0.00064 0.00055 0.00000 76 7 H 1S 0.00000 0.00662 -0.01665 -0.02512 0.00000 77 2S 0.00000 0.00275 -0.00537 -0.00696 0.00000 78 3PX -0.00016 0.00000 0.00000 0.00000 0.00205 79 3PY 0.00000 -0.00086 0.00112 0.00049 0.00000 80 3PZ 0.00000 -0.00036 0.00064 0.00055 0.00000 81 8 H 1S 0.00000 -0.00278 0.00618 0.01117 0.00000 82 2S 0.00000 -0.00156 0.00253 0.00306 0.00000 83 3PX 0.00039 0.00000 0.00000 0.00000 -0.00233 84 3PY 0.00000 -0.00016 0.00032 0.00008 0.00000 85 3PZ 0.00000 -0.00021 0.00047 0.00092 0.00000 86 9 H 1S 0.00000 -0.00278 0.00618 0.01117 0.00000 87 2S 0.00000 -0.00156 0.00253 0.00306 0.00000 88 3PX 0.00005 0.00000 0.00000 0.00000 -0.00233 89 3PY 0.00000 0.00016 -0.00032 -0.00008 0.00000 90 3PZ 0.00000 -0.00021 0.00047 0.00092 0.00000 61 62 63 64 65 61 4PY 0.25544 62 4PZ 0.00000 0.34535 63 5PX 0.00000 0.00000 0.19558 64 5PY 0.13835 0.00000 0.00000 0.07519 65 5PZ 0.00000 0.24066 0.00000 0.00000 0.16900 66 6D 0 0.00000 -0.01082 0.00000 0.00000 -0.00720 67 6D+1 0.00000 0.00000 -0.00890 0.00000 0.00000 68 6D-1 -0.01480 0.00000 0.00000 -0.00786 0.00000 69 6D+2 0.00000 0.00425 0.00000 0.00000 0.00301 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 H 1S -0.02419 -0.00281 0.00000 -0.01425 -0.00807 72 2S -0.01176 0.00608 0.00000 -0.00665 0.00217 73 3PX 0.00000 0.00000 0.00108 0.00000 0.00000 74 3PY -0.00270 0.00187 0.00000 -0.00134 0.00163 75 3PZ 0.00189 -0.00502 0.00000 0.00115 -0.00336 76 7 H 1S 0.02419 -0.00281 0.00000 0.01425 -0.00807 77 2S 0.01176 0.00608 0.00000 0.00665 0.00217 78 3PX 0.00000 0.00000 0.00108 0.00000 0.00000 79 3PY -0.00270 -0.00187 0.00000 -0.00134 -0.00163 80 3PZ -0.00189 -0.00502 0.00000 -0.00115 -0.00336 81 8 H 1S 0.00901 -0.02301 0.00000 0.00742 -0.01780 82 2S 0.00954 -0.01935 0.00000 0.00646 -0.01396 83 3PX 0.00000 0.00000 -0.00234 0.00000 0.00000 84 3PY 0.00117 0.00061 0.00000 0.00050 0.00064 85 3PZ -0.00038 -0.00049 0.00000 -0.00020 -0.00033 86 9 H 1S -0.00901 -0.02301 0.00000 -0.00742 -0.01780 87 2S -0.00954 -0.01935 0.00000 -0.00646 -0.01396 88 3PX 0.00000 0.00000 -0.00234 0.00000 0.00000 89 3PY 0.00117 -0.00061 0.00000 0.00050 -0.00064 90 3PZ 0.00038 -0.00049 0.00000 0.00020 -0.00033 66 67 68 69 70 66 6D 0 0.00046 67 6D+1 0.00000 0.00050 68 6D-1 0.00000 0.00000 0.00096 69 6D+2 -0.00006 0.00000 0.00000 0.00020 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00032 71 6 H 1S -0.00245 0.00000 0.00151 -0.00263 0.00000 72 2S -0.00097 0.00000 0.00079 -0.00059 0.00000 73 3PX 0.00000 -0.00014 0.00000 0.00000 0.00024 74 3PY 0.00013 0.00000 0.00018 0.00026 0.00000 75 3PZ 0.00022 0.00000 -0.00005 0.00002 0.00000 76 7 H 1S -0.00245 0.00000 -0.00151 -0.00263 0.00000 77 2S -0.00097 0.00000 -0.00079 -0.00059 0.00000 78 3PX 0.00000 -0.00014 0.00000 0.00000 -0.00024 79 3PY -0.00013 0.00000 0.00018 -0.00026 0.00000 80 3PZ 0.00022 0.00000 0.00005 0.00002 0.00000 81 8 H 1S 0.00027 0.00000 0.00065 0.00013 0.00000 82 2S 0.00048 0.00000 0.00014 -0.00006 0.00000 83 3PX 0.00000 -0.00001 0.00000 0.00000 0.00015 84 3PY 0.00004 0.00000 -0.00013 0.00002 0.00000 85 3PZ 0.00003 0.00000 -0.00001 0.00004 0.00000 86 9 H 1S 0.00027 0.00000 -0.00065 0.00013 0.00000 87 2S 0.00048 0.00000 -0.00014 -0.00006 0.00000 88 3PX 0.00000 -0.00001 0.00000 0.00000 -0.00015 89 3PY -0.00004 0.00000 -0.00013 -0.00002 0.00000 90 3PZ 0.00003 0.00000 0.00001 0.00004 0.00000 71 72 73 74 75 71 6 H 1S 0.18968 72 2S 0.05571 0.01752 73 3PX 0.00000 0.00000 0.00028 74 3PY -0.01385 -0.00377 0.00000 0.00117 75 3PZ -0.00703 -0.00198 0.00000 0.00051 0.00042 76 7 H 1S -0.00541 -0.00873 0.00000 -0.00064 -0.00029 77 2S -0.00873 -0.00405 0.00000 0.00041 0.00018 78 3PX 0.00000 0.00000 -0.00010 0.00000 0.00000 79 3PY 0.00064 -0.00041 0.00000 -0.00010 -0.00005 80 3PZ -0.00029 0.00018 0.00000 0.00005 0.00010 81 8 H 1S -0.00532 -0.00551 0.00000 -0.00076 0.00079 82 2S -0.00364 -0.00240 0.00000 -0.00024 0.00074 83 3PX 0.00000 0.00000 0.00022 0.00000 0.00000 84 3PY -0.00096 -0.00024 0.00000 0.00005 -0.00001 85 3PZ -0.00108 -0.00075 0.00000 -0.00002 -0.00004 86 9 H 1S -0.00595 -0.00353 0.00000 -0.00007 -0.00010 87 2S -0.00311 -0.00173 0.00000 0.00001 -0.00001 88 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 89 3PY -0.00002 -0.00001 0.00000 -0.00001 0.00001 90 3PZ -0.00028 -0.00022 0.00000 -0.00001 0.00001 76 77 78 79 80 76 7 H 1S 0.18968 77 2S 0.05571 0.01752 78 3PX 0.00000 0.00000 0.00028 79 3PY 0.01385 0.00377 0.00000 0.00117 80 3PZ -0.00703 -0.00198 0.00000 -0.00051 0.00042 81 8 H 1S -0.00595 -0.00353 0.00000 0.00007 -0.00010 82 2S -0.00311 -0.00173 0.00000 -0.00001 -0.00001 83 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 84 3PY 0.00002 0.00001 0.00000 -0.00001 -0.00001 85 3PZ -0.00028 -0.00022 0.00000 0.00001 0.00001 86 9 H 1S -0.00532 -0.00551 0.00000 0.00076 0.00079 87 2S -0.00364 -0.00240 0.00000 0.00024 0.00074 88 3PX 0.00000 0.00000 0.00022 0.00000 0.00000 89 3PY 0.00096 0.00024 0.00000 0.00005 0.00001 90 3PZ -0.00108 -0.00075 0.00000 0.00002 -0.00004 81 82 83 84 85 81 8 H 1S 0.18953 82 2S 0.06431 0.02383 83 3PX 0.00000 0.00000 0.00025 84 3PY -0.00944 -0.00296 0.00000 0.00060 85 3PZ 0.01206 0.00366 0.00000 -0.00059 0.00092 86 9 H 1S -0.00751 -0.00810 0.00000 0.00095 0.00119 87 2S -0.00810 -0.00462 0.00000 0.00078 0.00028 88 3PX 0.00000 0.00000 0.00010 0.00000 0.00000 89 3PY -0.00095 -0.00078 0.00000 -0.00003 0.00001 90 3PZ 0.00119 0.00028 0.00000 -0.00001 0.00011 86 87 88 89 90 86 9 H 1S 0.18953 87 2S 0.06431 0.02383 88 3PX 0.00000 0.00000 0.00025 89 3PY 0.00944 0.00296 0.00000 0.00060 90 3PZ 0.01206 0.00366 0.00000 0.00059 0.00092 Beta Density Matrix: 1 2 3 4 5 1 1 C 1S 1.03072 2 2S -0.05641 0.15280 3 3S -0.05982 0.11057 0.09224 4 4PX 0.00000 0.00000 0.00000 0.17427 5 4PY -0.00553 0.00671 0.02634 0.00000 0.17318 6 4PZ 0.00812 -0.01823 -0.01360 0.00000 0.02898 7 5PX 0.00000 0.00000 0.00000 0.12811 0.00000 8 5PY 0.00002 -0.00132 0.00031 0.00000 0.05222 9 5PZ 0.01077 -0.02040 -0.01805 0.00000 0.01244 10 6D 0 -0.00151 0.00347 0.00277 0.00000 -0.00131 11 6D+1 0.00000 0.00000 0.00000 -0.00747 0.00000 12 6D-1 0.00050 0.00008 0.00207 0.00000 0.01701 13 6D+2 0.00143 -0.00452 -0.00169 0.00000 0.00480 14 6D-2 0.00000 0.00000 0.00000 -0.00776 0.00000 15 2 C 1S -0.00220 0.00359 0.01476 0.00000 -0.00673 16 2S 0.00359 -0.00657 -0.02289 0.00000 0.01702 17 3S 0.01476 -0.02289 -0.02620 0.00000 0.02384 18 4PX 0.00000 0.00000 0.00000 -0.07221 0.00000 19 4PY 0.00673 -0.01702 -0.02384 0.00000 0.02723 20 4PZ -0.00145 0.00473 0.01010 0.00000 0.00471 21 5PX 0.00000 0.00000 0.00000 -0.07547 0.00000 22 5PY 0.01250 -0.02257 -0.01731 0.00000 0.02132 23 5PZ -0.00875 0.01387 0.01397 0.00000 0.00172 24 6D 0 0.00122 -0.00278 -0.00103 0.00000 0.00796 25 6D+1 0.00000 0.00000 0.00000 0.00244 0.00000 26 6D-1 0.00097 -0.00219 -0.00123 0.00000 0.00580 27 6D+2 0.00025 -0.00098 0.00126 0.00000 0.00511 28 6D-2 0.00000 0.00000 0.00000 0.00190 0.00000 29 3 C 1S 0.00910 -0.01928 -0.00146 0.00000 0.00920 30 2S -0.01874 0.03644 0.00857 0.00000 -0.02173 31 3S 0.00244 -0.00207 -0.01938 0.00000 -0.01627 32 4PX 0.00000 0.00000 0.00000 0.13721 0.00000 33 4PY -0.01391 0.02796 0.02597 0.00000 -0.00040 34 4PZ -0.03834 0.08334 0.06643 0.00000 -0.03748 35 5PX 0.00000 0.00000 0.00000 0.10602 0.00000 36 5PY -0.00219 0.00618 0.00772 0.00000 0.00197 37 5PZ -0.00677 0.01814 0.01254 0.00000 -0.01289 38 6D 0 -0.00389 0.00749 0.00507 0.00000 -0.00605 39 6D+1 0.00000 0.00000 0.00000 0.01288 0.00000 40 6D-1 -0.00258 0.00650 0.00675 0.00000 0.00434 41 6D+2 -0.00089 0.00245 0.00253 0.00000 -0.00301 42 6D-2 0.00000 0.00000 0.00000 0.00443 0.00000 43 4 C 1S -0.00213 0.00450 0.00545 0.00000 -0.00465 44 2S 0.00506 -0.01041 -0.01203 0.00000 0.01023 45 3S -0.00568 0.00534 0.00870 0.00000 0.01931 46 4PX 0.00000 0.00000 0.00000 -0.02182 0.00000 47 4PY 0.00464 -0.01048 -0.02397 0.00000 0.00151 48 4PZ 0.00400 -0.00968 -0.03002 0.00000 0.01107 49 5PX 0.00000 0.00000 0.00000 -0.03288 0.00000 50 5PY 0.00255 -0.00517 -0.00866 0.00000 0.00571 51 5PZ -0.00347 0.00237 -0.00420 0.00000 0.00331 52 6D 0 0.00056 -0.00137 -0.00119 0.00000 0.00230 53 6D+1 0.00000 0.00000 0.00000 -0.00470 0.00000 54 6D-1 -0.00136 0.00328 0.00409 0.00000 0.00025 55 6D+2 0.00061 -0.00131 -0.00029 0.00000 0.00242 56 6D-2 0.00000 0.00000 0.00000 0.00948 0.00000 57 5 O 1S 0.00375 -0.00445 0.00899 0.00000 0.01687 58 2S -0.00533 0.00607 -0.01565 0.00000 -0.03499 59 3S -0.00405 -0.00378 -0.02230 0.00000 -0.03403 60 4PX 0.00000 0.00000 0.00000 0.05873 0.00000 61 4PY -0.02654 0.05531 0.03623 0.00000 -0.10596 62 4PZ 0.02093 -0.04701 -0.01409 0.00000 0.08166 63 5PX 0.00000 0.00000 0.00000 0.03310 0.00000 64 5PY -0.01365 0.02609 0.01609 0.00000 -0.05726 65 5PZ 0.01484 -0.03039 -0.01040 0.00000 0.05037 66 6D 0 -0.00081 0.00151 -0.00001 0.00000 -0.00459 67 6D+1 0.00000 0.00000 0.00000 -0.00354 0.00000 68 6D-1 0.00276 -0.00537 -0.00401 0.00000 0.00684 69 6D+2 0.00136 -0.00222 -0.00107 0.00000 -0.00008 70 6D-2 0.00000 0.00000 0.00000 0.00623 0.00000 71 6 H 1S -0.04400 0.08574 0.07702 0.00000 0.14395 72 2S -0.00768 0.01681 0.01758 0.00000 0.04665 73 3PX 0.00000 0.00000 0.00000 0.00692 0.00000 74 3PY 0.00519 -0.00913 -0.00738 0.00000 -0.00802 75 3PZ 0.00241 -0.00473 -0.00439 0.00000 -0.00653 76 7 H 1S -0.00350 0.01173 0.00690 0.00000 -0.01735 77 2S 0.00274 -0.00234 -0.00186 0.00000 -0.01002 78 3PX 0.00000 0.00000 0.00000 -0.00269 0.00000 79 3PY -0.00019 0.00066 0.00014 0.00000 0.00039 80 3PZ 0.00001 0.00007 0.00001 0.00000 -0.00099 81 8 H 1S 0.00865 -0.02130 -0.02954 0.00000 0.00550 82 2S 0.00527 -0.01188 -0.01448 0.00000 -0.00259 83 3PX 0.00000 0.00000 0.00000 0.00522 0.00000 84 3PY -0.00085 0.00159 0.00208 0.00000 -0.00170 85 3PZ -0.00047 0.00118 0.00012 0.00000 -0.00032 86 9 H 1S -0.00435 0.01042 0.02874 0.00000 -0.00657 87 2S -0.00409 0.00858 0.01424 0.00000 -0.00521 88 3PX 0.00000 0.00000 0.00000 -0.00086 0.00000 89 3PY -0.00022 0.00050 0.00121 0.00000 -0.00078 90 3PZ 0.00032 -0.00054 0.00058 0.00000 0.00015 6 7 8 9 10 6 4PZ 0.19670 7 5PX 0.00000 0.09765 8 5PY 0.01838 0.00000 0.02117 9 5PZ 0.04833 0.00000 0.00826 0.01643 10 6D 0 -0.00874 0.00000 -0.00219 -0.00210 0.00136 11 6D+1 0.00000 -0.00541 0.00000 0.00000 0.00000 12 6D-1 -0.01227 0.00000 0.00558 -0.00170 -0.00006 13 6D+2 -0.00752 0.00000 0.00010 -0.00103 0.00079 14 6D-2 0.00000 -0.00490 0.00000 0.00000 0.00000 15 2 C 1S -0.00145 0.00000 -0.01250 -0.00875 0.00122 16 2S 0.00473 0.00000 0.02257 0.01387 -0.00278 17 3S 0.01010 0.00000 0.01731 0.01397 -0.00103 18 4PX 0.00000 -0.07547 0.00000 0.00000 0.00000 19 4PY -0.00471 0.00000 0.02132 -0.00172 -0.00796 20 4PZ -0.00970 0.00000 0.00815 -0.00419 -0.00409 21 5PX 0.00000 -0.07050 0.00000 0.00000 0.00000 22 5PY -0.00815 0.00000 0.00857 0.00005 -0.00174 23 5PZ -0.00419 0.00000 -0.00005 -0.00317 -0.00018 24 6D 0 -0.00409 0.00000 0.00174 -0.00018 0.00049 25 6D+1 0.00000 0.00278 0.00000 0.00000 0.00000 26 6D-1 -0.00447 0.00000 0.00292 -0.00179 -0.00092 27 6D+2 -0.00049 0.00000 -0.00032 -0.00010 0.00077 28 6D-2 0.00000 0.00006 0.00000 0.00000 0.00000 29 3 C 1S 0.03637 0.00000 -0.00010 0.00451 -0.00382 30 2S -0.07198 0.00000 -0.00340 -0.01179 0.00737 31 3S -0.05318 0.00000 -0.00148 -0.00220 0.00646 32 4PX 0.00000 0.09555 0.00000 0.00000 0.00000 33 4PY -0.05847 0.00000 -0.01094 -0.02488 0.00540 34 4PZ -0.13800 0.00000 -0.02274 -0.04428 0.00522 35 5PX 0.00000 0.07631 0.00000 0.00000 0.00000 36 5PY -0.02825 0.00000 -0.00446 -0.01074 0.00223 37 5PZ -0.05137 0.00000 -0.00659 -0.01346 0.00206 38 6D 0 -0.00757 0.00000 -0.00279 -0.00315 0.00062 39 6D+1 0.00000 0.00937 0.00000 0.00000 0.00000 40 6D-1 -0.00720 0.00000 0.00076 -0.00283 0.00006 41 6D+2 -0.00198 0.00000 -0.00185 -0.00156 0.00015 42 6D-2 0.00000 0.00443 0.00000 0.00000 0.00000 43 4 C 1S -0.00386 0.00000 -0.00477 -0.00393 0.00005 44 2S 0.01042 0.00000 0.01017 0.00801 -0.00046 45 3S 0.00913 0.00000 0.00616 0.00218 0.00022 46 4PX 0.00000 -0.03581 0.00000 0.00000 0.00000 47 4PY 0.02454 0.00000 0.01178 0.01980 -0.00173 48 4PZ -0.00216 0.00000 0.00881 0.01246 0.00143 49 5PX 0.00000 -0.03842 0.00000 0.00000 0.00000 50 5PY 0.02033 0.00000 0.00760 0.00991 -0.00194 51 5PZ 0.00188 0.00000 0.00141 0.00332 0.00068 52 6D 0 -0.00003 0.00000 0.00115 -0.00005 -0.00032 53 6D+1 0.00000 -0.00515 0.00000 0.00000 0.00000 54 6D-1 -0.00837 0.00000 -0.00058 -0.00332 -0.00008 55 6D+2 0.00154 0.00000 0.00055 -0.00002 -0.00028 56 6D-2 0.00000 0.00705 0.00000 0.00000 0.00000 57 5 O 1S -0.01147 0.00000 0.00112 -0.00379 -0.00024 58 2S 0.02365 0.00000 -0.00633 0.00742 0.00095 59 3S 0.01818 0.00000 -0.00843 0.00723 0.00243 60 4PX 0.00000 0.03003 0.00000 0.00000 0.00000 61 4PY 0.08588 0.00000 -0.04571 0.00890 0.00557 62 4PZ -0.06498 0.00000 -0.00164 -0.00233 0.01494 63 5PX 0.00000 0.01687 0.00000 0.00000 0.00000 64 5PY 0.04935 0.00000 -0.02420 0.00628 0.00289 65 5PZ -0.05225 0.00000 -0.00291 -0.00339 0.01067 66 6D 0 -0.00081 0.00000 -0.00063 -0.00065 -0.00037 67 6D+1 0.00000 -0.00182 0.00000 0.00000 0.00000 68 6D-1 -0.00266 0.00000 0.00318 0.00046 -0.00045 69 6D+2 -0.00298 0.00000 -0.00068 -0.00067 0.00024 70 6D-2 0.00000 0.00515 0.00000 0.00000 0.00000 71 6 H 1S 0.08447 0.00000 0.04698 0.01589 -0.00321 72 2S 0.02799 0.00000 0.01495 0.00618 -0.00133 73 3PX 0.00000 0.00506 0.00000 0.00000 0.00000 74 3PY -0.00732 0.00000 -0.00253 -0.00099 0.00011 75 3PZ 0.00110 0.00000 -0.00153 0.00047 -0.00027 76 7 H 1S 0.00908 0.00000 -0.00116 0.00943 0.00227 77 2S 0.00234 0.00000 -0.00276 0.00310 0.00093 78 3PX 0.00000 -0.00288 0.00000 0.00000 0.00000 79 3PY 0.00020 0.00000 0.00088 0.00069 -0.00001 80 3PZ 0.00001 0.00000 -0.00014 -0.00057 -0.00033 81 8 H 1S 0.02358 0.00000 0.00664 0.01098 0.00328 82 2S 0.01935 0.00000 0.00174 0.00644 0.00021 83 3PX 0.00000 0.00364 0.00000 0.00000 0.00000 84 3PY -0.00176 0.00000 -0.00115 -0.00109 -0.00010 85 3PZ -0.00297 0.00000 -0.00012 -0.00072 0.00048 86 9 H 1S -0.01266 0.00000 -0.00707 -0.01699 -0.00067 87 2S -0.01067 0.00000 -0.00353 -0.00899 -0.00066 88 3PX 0.00000 -0.00138 0.00000 0.00000 0.00000 89 3PY 0.00066 0.00000 -0.00030 -0.00030 -0.00003 90 3PZ 0.00063 0.00000 -0.00010 -0.00042 -0.00003 11 12 13 14 15 11 6D+1 0.00148 12 6D-1 0.00000 0.00415 13 6D+2 0.00000 0.00087 0.00109 14 6D-2 -0.00030 0.00000 0.00000 0.00089 15 2 C 1S 0.00000 -0.00097 0.00025 0.00000 1.03072 16 2S 0.00000 0.00219 -0.00098 0.00000 -0.05641 17 3S 0.00000 0.00123 0.00126 0.00000 -0.05982 18 4PX 0.00244 0.00000 0.00000 -0.00190 0.00000 19 4PY 0.00000 0.00580 -0.00511 0.00000 0.00553 20 4PZ 0.00000 0.00447 -0.00049 0.00000 0.00812 21 5PX 0.00278 0.00000 0.00000 -0.00006 0.00000 22 5PY 0.00000 0.00292 0.00032 0.00000 -0.00002 23 5PZ 0.00000 0.00179 -0.00010 0.00000 0.01077 24 6D 0 0.00000 0.00092 0.00077 0.00000 -0.00151 25 6D+1 0.00108 0.00000 0.00000 -0.00053 0.00000 26 6D-1 0.00000 0.00050 -0.00018 0.00000 -0.00050 27 6D+2 0.00000 0.00018 0.00073 0.00000 0.00143 28 6D-2 0.00053 0.00000 0.00000 -0.00075 0.00000 29 3 C 1S 0.00000 -0.00290 -0.00073 0.00000 -0.00213 30 2S 0.00000 0.00474 0.00204 0.00000 0.00506 31 3S 0.00000 0.00287 0.00330 0.00000 -0.00568 32 4PX -0.01355 0.00000 0.00000 -0.00311 0.00000 33 4PY 0.00000 -0.00815 0.00306 0.00000 -0.00464 34 4PZ 0.00000 0.00865 0.00158 0.00000 0.00400 35 5PX -0.01061 0.00000 0.00000 -0.00172 0.00000 36 5PY 0.00000 -0.00249 0.00167 0.00000 -0.00255 37 5PZ 0.00000 0.00337 0.00114 0.00000 -0.00347 38 6D 0 0.00000 -0.00077 -0.00004 0.00000 0.00056 39 6D+1 -0.00077 0.00000 0.00000 -0.00048 0.00000 40 6D-1 0.00000 0.00130 0.00018 0.00000 0.00136 41 6D+2 0.00000 -0.00078 -0.00001 0.00000 0.00061 42 6D-2 0.00027 0.00000 0.00000 -0.00017 0.00000 43 4 C 1S 0.00000 -0.00219 -0.00003 0.00000 0.00910 44 2S 0.00000 0.00453 -0.00031 0.00000 -0.01874 45 3S 0.00000 0.00433 0.00017 0.00000 0.00244 46 4PX -0.00715 0.00000 0.00000 0.00067 0.00000 47 4PY 0.00000 0.00916 -0.00185 0.00000 0.01391 48 4PZ 0.00000 0.00054 -0.00031 0.00000 -0.03834 49 5PX -0.00502 0.00000 0.00000 0.00158 0.00000 50 5PY 0.00000 0.00383 -0.00131 0.00000 0.00219 51 5PZ 0.00000 0.00001 -0.00029 0.00000 -0.00677 52 6D 0 0.00000 -0.00015 -0.00009 0.00000 -0.00389 53 6D+1 -0.00006 0.00000 0.00000 -0.00006 0.00000 54 6D-1 0.00000 0.00091 0.00007 0.00000 0.00258 55 6D+2 0.00000 -0.00036 -0.00003 0.00000 -0.00089 56 6D-2 -0.00083 0.00000 0.00000 -0.00016 0.00000 57 5 O 1S 0.00000 0.00668 0.00136 0.00000 0.00375 58 2S 0.00000 -0.01346 -0.00260 0.00000 -0.00533 59 3S 0.00000 -0.01425 -0.00122 0.00000 -0.00405 60 4PX 0.01543 0.00000 0.00000 -0.01589 0.00000 61 4PY 0.00000 -0.02294 -0.00484 0.00000 0.02654 62 4PZ 0.00000 0.00835 0.01585 0.00000 0.02093 63 5PX 0.01256 0.00000 0.00000 -0.01113 0.00000 64 5PY 0.00000 -0.01265 -0.00261 0.00000 0.01365 65 5PZ 0.00000 0.00539 0.01082 0.00000 0.01484 66 6D 0 0.00000 -0.00027 -0.00051 0.00000 -0.00081 67 6D+1 -0.00036 0.00000 0.00000 0.00064 0.00000 68 6D-1 0.00000 0.00122 0.00026 0.00000 -0.00276 69 6D+2 0.00000 0.00019 0.00030 0.00000 0.00136 70 6D-2 -0.00025 0.00000 0.00000 -0.00015 0.00000 71 6 H 1S 0.00000 0.00934 -0.00244 0.00000 -0.00350 72 2S 0.00000 0.00345 -0.00048 0.00000 0.00274 73 3PX -0.00032 0.00000 0.00000 -0.00030 0.00000 74 3PY 0.00000 -0.00005 0.00036 0.00000 0.00019 75 3PZ 0.00000 -0.00068 -0.00022 0.00000 0.00001 76 7 H 1S 0.00000 -0.00203 0.00218 0.00000 -0.04400 77 2S 0.00000 -0.00084 0.00094 0.00000 -0.00768 78 3PX 0.00007 0.00000 0.00000 -0.00007 0.00000 79 3PY 0.00000 -0.00002 0.00012 0.00000 -0.00519 80 3PZ 0.00000 0.00003 -0.00030 0.00000 0.00241 81 8 H 1S 0.00000 -0.00832 0.00109 0.00000 -0.00435 82 2S 0.00000 -0.00441 -0.00039 0.00000 -0.00409 83 3PX -0.00054 0.00000 0.00000 -0.00011 0.00000 84 3PY 0.00000 0.00002 -0.00006 0.00000 0.00022 85 3PZ 0.00000 -0.00032 0.00019 0.00000 0.00032 86 9 H 1S 0.00000 -0.00207 0.00057 0.00000 0.00865 87 2S 0.00000 -0.00053 -0.00017 0.00000 0.00527 88 3PX -0.00029 0.00000 0.00000 0.00004 0.00000 89 3PY 0.00000 0.00000 -0.00001 0.00000 0.00085 90 3PZ 0.00000 -0.00028 0.00005 0.00000 -0.00047 16 17 18 19 20 16 2S 0.15280 17 3S 0.11057 0.09224 18 4PX 0.00000 0.00000 0.17427 19 4PY -0.00671 -0.02634 0.00000 0.17318 20 4PZ -0.01823 -0.01360 0.00000 -0.02898 0.19670 21 5PX 0.00000 0.00000 0.12811 0.00000 0.00000 22 5PY 0.00132 -0.00031 0.00000 0.05222 -0.01838 23 5PZ -0.02040 -0.01805 0.00000 -0.01244 0.04833 24 6D 0 0.00347 0.00277 0.00000 0.00131 -0.00874 25 6D+1 0.00000 0.00000 -0.00747 0.00000 0.00000 26 6D-1 -0.00008 -0.00207 0.00000 0.01701 0.01227 27 6D+2 -0.00452 -0.00169 0.00000 -0.00480 -0.00752 28 6D-2 0.00000 0.00000 0.00776 0.00000 0.00000 29 3 C 1S 0.00450 0.00545 0.00000 0.00465 -0.00386 30 2S -0.01041 -0.01203 0.00000 -0.01023 0.01042 31 3S 0.00534 0.00870 0.00000 -0.01931 0.00913 32 4PX 0.00000 0.00000 -0.02182 0.00000 0.00000 33 4PY 0.01048 0.02397 0.00000 0.00151 -0.02454 34 4PZ -0.00968 -0.03002 0.00000 -0.01107 -0.00216 35 5PX 0.00000 0.00000 -0.03288 0.00000 0.00000 36 5PY 0.00517 0.00866 0.00000 0.00571 -0.02033 37 5PZ 0.00237 -0.00420 0.00000 -0.00331 0.00188 38 6D 0 -0.00137 -0.00119 0.00000 -0.00230 -0.00003 39 6D+1 0.00000 0.00000 -0.00470 0.00000 0.00000 40 6D-1 -0.00328 -0.00409 0.00000 0.00025 0.00837 41 6D+2 -0.00131 -0.00029 0.00000 -0.00242 0.00154 42 6D-2 0.00000 0.00000 -0.00948 0.00000 0.00000 43 4 C 1S -0.01928 -0.00146 0.00000 -0.00920 0.03637 44 2S 0.03644 0.00857 0.00000 0.02173 -0.07198 45 3S -0.00207 -0.01938 0.00000 0.01627 -0.05318 46 4PX 0.00000 0.00000 0.13721 0.00000 0.00000 47 4PY -0.02796 -0.02597 0.00000 -0.00040 0.05847 48 4PZ 0.08334 0.06643 0.00000 0.03748 -0.13800 49 5PX 0.00000 0.00000 0.10602 0.00000 0.00000 50 5PY -0.00618 -0.00772 0.00000 0.00197 0.02825 51 5PZ 0.01814 0.01254 0.00000 0.01289 -0.05137 52 6D 0 0.00749 0.00507 0.00000 0.00605 -0.00757 53 6D+1 0.00000 0.00000 0.01288 0.00000 0.00000 54 6D-1 -0.00650 -0.00675 0.00000 0.00434 0.00720 55 6D+2 0.00245 0.00253 0.00000 0.00301 -0.00198 56 6D-2 0.00000 0.00000 -0.00443 0.00000 0.00000 57 5 O 1S -0.00445 0.00899 0.00000 -0.01687 -0.01147 58 2S 0.00607 -0.01565 0.00000 0.03499 0.02365 59 3S -0.00378 -0.02230 0.00000 0.03403 0.01818 60 4PX 0.00000 0.00000 0.05873 0.00000 0.00000 61 4PY -0.05531 -0.03623 0.00000 -0.10596 -0.08588 62 4PZ -0.04701 -0.01409 0.00000 -0.08166 -0.06498 63 5PX 0.00000 0.00000 0.03310 0.00000 0.00000 64 5PY -0.02609 -0.01609 0.00000 -0.05726 -0.04935 65 5PZ -0.03039 -0.01040 0.00000 -0.05037 -0.05225 66 6D 0 0.00151 -0.00001 0.00000 0.00459 -0.00081 67 6D+1 0.00000 0.00000 -0.00354 0.00000 0.00000 68 6D-1 0.00537 0.00401 0.00000 0.00684 0.00266 69 6D+2 -0.00222 -0.00107 0.00000 0.00008 -0.00298 70 6D-2 0.00000 0.00000 -0.00623 0.00000 0.00000 71 6 H 1S 0.01173 0.00690 0.00000 0.01735 0.00908 72 2S -0.00234 -0.00186 0.00000 0.01002 0.00234 73 3PX 0.00000 0.00000 -0.00269 0.00000 0.00000 74 3PY -0.00066 -0.00014 0.00000 0.00039 -0.00020 75 3PZ 0.00007 0.00001 0.00000 0.00099 0.00001 76 7 H 1S 0.08574 0.07702 0.00000 -0.14395 0.08447 77 2S 0.01681 0.01758 0.00000 -0.04665 0.02799 78 3PX 0.00000 0.00000 0.00692 0.00000 0.00000 79 3PY 0.00913 0.00738 0.00000 -0.00802 0.00732 80 3PZ -0.00473 -0.00439 0.00000 0.00653 0.00110 81 8 H 1S 0.01042 0.02874 0.00000 0.00657 -0.01266 82 2S 0.00858 0.01424 0.00000 0.00521 -0.01067 83 3PX 0.00000 0.00000 -0.00086 0.00000 0.00000 84 3PY -0.00050 -0.00121 0.00000 -0.00078 -0.00066 85 3PZ -0.00054 0.00058 0.00000 -0.00015 0.00063 86 9 H 1S -0.02130 -0.02954 0.00000 -0.00550 0.02358 87 2S -0.01188 -0.01448 0.00000 0.00259 0.01935 88 3PX 0.00000 0.00000 0.00522 0.00000 0.00000 89 3PY -0.00159 -0.00208 0.00000 -0.00170 0.00176 90 3PZ 0.00118 0.00012 0.00000 0.00032 -0.00297 21 22 23 24 25 21 5PX 0.09765 22 5PY 0.00000 0.02117 23 5PZ 0.00000 -0.00826 0.01643 24 6D 0 0.00000 0.00219 -0.00210 0.00136 25 6D+1 -0.00541 0.00000 0.00000 0.00000 0.00148 26 6D-1 0.00000 0.00558 0.00170 0.00006 0.00000 27 6D+2 0.00000 -0.00010 -0.00103 0.00079 0.00000 28 6D-2 0.00490 0.00000 0.00000 0.00000 0.00030 29 3 C 1S 0.00000 0.00477 -0.00393 0.00005 0.00000 30 2S 0.00000 -0.01017 0.00801 -0.00046 0.00000 31 3S 0.00000 -0.00616 0.00218 0.00022 0.00000 32 4PX -0.03581 0.00000 0.00000 0.00000 -0.00715 33 4PY 0.00000 0.01178 -0.01980 0.00173 0.00000 34 4PZ 0.00000 -0.00881 0.01246 0.00143 0.00000 35 5PX -0.03842 0.00000 0.00000 0.00000 -0.00502 36 5PY 0.00000 0.00760 -0.00991 0.00194 0.00000 37 5PZ 0.00000 -0.00141 0.00332 0.00068 0.00000 38 6D 0 0.00000 -0.00115 -0.00005 -0.00032 0.00000 39 6D+1 -0.00515 0.00000 0.00000 0.00000 -0.00006 40 6D-1 0.00000 -0.00058 0.00332 0.00008 0.00000 41 6D+2 0.00000 -0.00055 -0.00002 -0.00028 0.00000 42 6D-2 -0.00705 0.00000 0.00000 0.00000 0.00083 43 4 C 1S 0.00000 0.00010 0.00451 -0.00382 0.00000 44 2S 0.00000 0.00340 -0.01179 0.00737 0.00000 45 3S 0.00000 0.00148 -0.00220 0.00646 0.00000 46 4PX 0.09555 0.00000 0.00000 0.00000 -0.01355 47 4PY 0.00000 -0.01094 0.02488 -0.00540 0.00000 48 4PZ 0.00000 0.02274 -0.04428 0.00522 0.00000 49 5PX 0.07631 0.00000 0.00000 0.00000 -0.01061 50 5PY 0.00000 -0.00446 0.01074 -0.00223 0.00000 51 5PZ 0.00000 0.00659 -0.01346 0.00206 0.00000 52 6D 0 0.00000 0.00279 -0.00315 0.00062 0.00000 53 6D+1 0.00937 0.00000 0.00000 0.00000 -0.00077 54 6D-1 0.00000 0.00076 0.00283 -0.00006 0.00000 55 6D+2 0.00000 0.00185 -0.00156 0.00015 0.00000 56 6D-2 -0.00443 0.00000 0.00000 0.00000 -0.00027 57 5 O 1S 0.00000 -0.00112 -0.00379 -0.00024 0.00000 58 2S 0.00000 0.00633 0.00742 0.00095 0.00000 59 3S 0.00000 0.00843 0.00723 0.00243 0.00000 60 4PX 0.03003 0.00000 0.00000 0.00000 0.01543 61 4PY 0.00000 -0.04571 -0.00890 -0.00557 0.00000 62 4PZ 0.00000 0.00164 -0.00233 0.01494 0.00000 63 5PX 0.01687 0.00000 0.00000 0.00000 0.01256 64 5PY 0.00000 -0.02420 -0.00628 -0.00289 0.00000 65 5PZ 0.00000 0.00291 -0.00339 0.01067 0.00000 66 6D 0 0.00000 0.00063 -0.00065 -0.00037 0.00000 67 6D+1 -0.00182 0.00000 0.00000 0.00000 -0.00036 68 6D-1 0.00000 0.00318 -0.00046 0.00045 0.00000 69 6D+2 0.00000 0.00068 -0.00067 0.00024 0.00000 70 6D-2 -0.00515 0.00000 0.00000 0.00000 0.00025 71 6 H 1S 0.00000 0.00116 0.00943 0.00227 0.00000 72 2S 0.00000 0.00276 0.00310 0.00093 0.00000 73 3PX -0.00288 0.00000 0.00000 0.00000 0.00007 74 3PY 0.00000 0.00088 -0.00069 0.00001 0.00000 75 3PZ 0.00000 0.00014 -0.00057 -0.00033 0.00000 76 7 H 1S 0.00000 -0.04698 0.01589 -0.00321 0.00000 77 2S 0.00000 -0.01495 0.00618 -0.00133 0.00000 78 3PX 0.00506 0.00000 0.00000 0.00000 -0.00032 79 3PY 0.00000 -0.00253 0.00099 -0.00011 0.00000 80 3PZ 0.00000 0.00153 0.00047 -0.00027 0.00000 81 8 H 1S 0.00000 0.00707 -0.01699 -0.00067 0.00000 82 2S 0.00000 0.00353 -0.00899 -0.00066 0.00000 83 3PX -0.00138 0.00000 0.00000 0.00000 -0.00029 84 3PY 0.00000 -0.00030 0.00030 0.00003 0.00000 85 3PZ 0.00000 0.00010 -0.00042 -0.00003 0.00000 86 9 H 1S 0.00000 -0.00664 0.01098 0.00328 0.00000 87 2S 0.00000 -0.00174 0.00644 0.00021 0.00000 88 3PX 0.00364 0.00000 0.00000 0.00000 -0.00054 89 3PY 0.00000 -0.00115 0.00109 0.00010 0.00000 90 3PZ 0.00000 0.00012 -0.00072 0.00048 0.00000 26 27 28 29 30 26 6D-1 0.00415 27 6D+2 -0.00087 0.00109 28 6D-2 0.00000 0.00000 0.00089 29 3 C 1S 0.00219 -0.00003 0.00000 1.03131 30 2S -0.00453 -0.00031 0.00000 -0.05370 0.14200 31 3S -0.00433 0.00017 0.00000 -0.06699 0.11207 32 4PX 0.00000 0.00000 -0.00067 0.00000 0.00000 33 4PY 0.00916 0.00185 0.00000 0.00035 -0.00454 34 4PZ -0.00054 -0.00031 0.00000 -0.00109 0.00460 35 5PX 0.00000 0.00000 -0.00158 0.00000 0.00000 36 5PY 0.00383 0.00131 0.00000 0.00445 -0.00758 37 5PZ -0.00001 -0.00029 0.00000 -0.00598 0.00907 38 6D 0 0.00015 -0.00009 0.00000 -0.00086 0.00285 39 6D+1 0.00000 0.00000 0.00006 0.00000 0.00000 40 6D-1 0.00091 -0.00007 0.00000 -0.00101 0.00070 41 6D+2 0.00036 -0.00003 0.00000 0.00169 -0.00419 42 6D-2 0.00000 0.00000 -0.00016 0.00000 0.00000 43 4 C 1S 0.00290 -0.00073 0.00000 0.00739 -0.01465 44 2S -0.00474 0.00204 0.00000 -0.01465 0.02723 45 3S -0.00287 0.00330 0.00000 -0.00323 0.00999 46 4PX 0.00000 0.00000 0.00311 0.00000 0.00000 47 4PY -0.00815 -0.00306 0.00000 -0.03423 0.07076 48 4PZ -0.00865 0.00158 0.00000 0.00331 -0.00809 49 5PX 0.00000 0.00000 0.00172 0.00000 0.00000 50 5PY -0.00249 -0.00167 0.00000 -0.00748 0.01888 51 5PZ -0.00337 0.00114 0.00000 0.00221 -0.00443 52 6D 0 0.00077 -0.00004 0.00000 0.00296 -0.00614 53 6D+1 0.00000 0.00000 0.00048 0.00000 0.00000 54 6D-1 0.00130 -0.00018 0.00000 -0.00013 -0.00035 55 6D+2 0.00078 -0.00001 0.00000 0.00404 -0.00727 56 6D-2 0.00000 0.00000 -0.00017 0.00000 0.00000 57 5 O 1S -0.00668 0.00136 0.00000 -0.00123 0.00152 58 2S 0.01346 -0.00260 0.00000 0.00306 -0.00401 59 3S 0.01425 -0.00122 0.00000 0.00036 0.00015 60 4PX 0.00000 0.00000 0.01589 0.00000 0.00000 61 4PY -0.02294 0.00484 0.00000 0.00135 -0.00135 62 4PZ -0.00835 0.01585 0.00000 -0.01174 0.02282 63 5PX 0.00000 0.00000 0.01113 0.00000 0.00000 64 5PY -0.01265 0.00261 0.00000 0.00101 -0.00180 65 5PZ -0.00539 0.01082 0.00000 -0.00899 0.01814 66 6D 0 0.00027 -0.00051 0.00000 0.00000 0.00012 67 6D+1 0.00000 0.00000 -0.00064 0.00000 0.00000 68 6D-1 0.00122 -0.00026 0.00000 0.00047 -0.00108 69 6D+2 -0.00019 0.00030 0.00000 -0.00016 0.00031 70 6D-2 0.00000 0.00000 -0.00015 0.00000 0.00000 71 6 H 1S 0.00203 0.00218 0.00000 0.00944 -0.02106 72 2S 0.00084 0.00094 0.00000 0.00509 -0.00977 73 3PX 0.00000 0.00000 0.00007 0.00000 0.00000 74 3PY -0.00002 -0.00012 0.00000 -0.00073 0.00126 75 3PZ -0.00003 -0.00030 0.00000 0.00050 -0.00099 76 7 H 1S -0.00934 -0.00244 0.00000 -0.00305 0.00732 77 2S -0.00345 -0.00048 0.00000 -0.00128 0.00353 78 3PX 0.00000 0.00000 0.00030 0.00000 0.00000 79 3PY -0.00005 -0.00036 0.00000 0.00023 -0.00042 80 3PZ 0.00068 -0.00022 0.00000 0.00009 -0.00008 81 8 H 1S 0.00207 0.00057 0.00000 -0.04195 0.07693 82 2S 0.00053 -0.00017 0.00000 -0.00746 0.01478 83 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 84 3PY 0.00000 0.00001 0.00000 0.00357 -0.00594 85 3PZ 0.00028 0.00005 0.00000 -0.00452 0.00756 86 9 H 1S 0.00832 0.00109 0.00000 0.00746 -0.01548 87 2S 0.00441 -0.00039 0.00000 0.00467 -0.00879 88 3PX 0.00000 0.00000 0.00011 0.00000 0.00000 89 3PY 0.00002 0.00006 0.00000 -0.00051 0.00108 90 3PZ 0.00032 0.00019 0.00000 0.00085 -0.00140 31 32 33 34 35 31 3S 0.10248 32 4PX 0.00000 0.16536 33 4PY -0.00088 0.00000 0.19307 34 4PZ -0.01986 0.00000 0.00185 0.19715 35 5PX 0.00000 0.12524 0.00000 0.00000 0.09663 36 5PY -0.00542 0.00000 0.07291 0.00846 0.00000 37 5PZ 0.00373 0.00000 0.00027 0.05992 0.00000 38 6D 0 0.00131 0.00000 0.01085 0.00731 0.00000 39 6D+1 0.00000 0.01169 0.00000 0.00000 0.00900 40 6D-1 -0.00204 0.00000 -0.00127 0.00985 0.00000 41 6D+2 -0.00346 0.00000 0.00846 0.00353 0.00000 42 6D-2 0.00000 -0.00117 0.00000 0.00000 -0.00013 43 4 C 1S -0.00323 0.00000 0.03423 0.00331 0.00000 44 2S 0.00999 0.00000 -0.07076 -0.00809 0.00000 45 3S -0.00837 0.00000 -0.06438 0.01219 0.00000 46 4PX 0.00000 0.06275 0.00000 0.00000 0.03561 47 4PY 0.06438 0.00000 -0.15061 -0.01852 0.00000 48 4PZ 0.01219 0.00000 0.01852 0.00782 0.00000 49 5PX 0.00000 0.03561 0.00000 0.00000 0.01835 50 5PY 0.01643 0.00000 -0.06498 -0.01250 0.00000 51 5PZ -0.00063 0.00000 -0.00120 0.00867 0.00000 52 6D 0 -0.00492 0.00000 0.00677 0.00030 0.00000 53 6D+1 0.00000 0.00034 0.00000 0.00000 -0.00091 54 6D-1 -0.00283 0.00000 -0.00030 0.00976 0.00000 55 6D+2 -0.00536 0.00000 0.00746 -0.00083 0.00000 56 6D-2 0.00000 0.01014 0.00000 0.00000 0.00797 57 5 O 1S -0.00373 0.00000 -0.00329 0.00266 0.00000 58 2S 0.00624 0.00000 0.00769 -0.00720 0.00000 59 3S 0.01270 0.00000 0.01040 -0.01024 0.00000 60 4PX 0.00000 -0.05266 0.00000 0.00000 -0.05323 61 4PY -0.00912 0.00000 -0.00775 -0.01280 0.00000 62 4PZ 0.04413 0.00000 -0.00952 0.03109 0.00000 63 5PX 0.00000 -0.05477 0.00000 0.00000 -0.05008 64 5PY -0.00444 0.00000 -0.00436 -0.01129 0.00000 65 5PZ 0.03210 0.00000 -0.00381 0.02923 0.00000 66 6D 0 -0.00090 0.00000 0.00124 0.00142 0.00000 67 6D+1 0.00000 -0.00051 0.00000 0.00000 0.00026 68 6D-1 0.00024 0.00000 0.00009 -0.00202 0.00000 69 6D+2 0.00047 0.00000 0.00126 0.00101 0.00000 70 6D-2 0.00000 0.00402 0.00000 0.00000 0.00351 71 6 H 1S -0.03365 0.00000 -0.01622 -0.02947 0.00000 72 2S -0.01190 0.00000 -0.01259 -0.01239 0.00000 73 3PX 0.00000 0.00565 0.00000 0.00000 0.00435 74 3PY 0.00258 0.00000 -0.00089 0.00183 0.00000 75 3PZ -0.00010 0.00000 -0.00110 -0.00230 0.00000 76 7 H 1S 0.02183 0.00000 -0.01424 0.00021 0.00000 77 2S 0.00890 0.00000 -0.00998 -0.00090 0.00000 78 3PX 0.00000 -0.00055 0.00000 0.00000 -0.00107 79 3PY 0.00092 0.00000 0.00067 -0.00024 0.00000 80 3PZ -0.00112 0.00000 -0.00037 -0.00008 0.00000 81 8 H 1S 0.07876 0.00000 0.09882 -0.13218 0.00000 82 2S 0.01889 0.00000 0.03575 -0.05135 0.00000 83 3PX 0.00000 0.00641 0.00000 0.00000 0.00487 84 3PY -0.00566 0.00000 -0.00118 0.00780 0.00000 85 3PZ 0.00655 0.00000 0.00817 -0.00488 0.00000 86 9 H 1S -0.03846 0.00000 0.02583 0.00921 0.00000 87 2S -0.01763 0.00000 0.01417 0.01222 0.00000 88 3PX 0.00000 0.00249 0.00000 0.00000 0.00144 89 3PY -0.00053 0.00000 -0.00282 -0.00035 0.00000 90 3PZ -0.00242 0.00000 0.00233 -0.00141 0.00000 36 37 38 39 40 36 5PY 0.02956 37 5PZ 0.00243 0.02009 38 6D 0 0.00386 0.00218 0.00116 39 6D+1 0.00000 0.00000 0.00000 0.00099 40 6D-1 -0.00029 0.00264 0.00016 0.00000 0.00135 41 6D+2 0.00312 0.00081 0.00069 0.00000 0.00007 42 6D-2 0.00000 0.00000 0.00000 0.00021 0.00000 43 4 C 1S 0.00748 0.00221 0.00296 0.00000 0.00013 44 2S -0.01888 -0.00443 -0.00614 0.00000 0.00035 45 3S -0.01643 -0.00063 -0.00492 0.00000 0.00283 46 4PX 0.00000 0.00000 0.00000 0.00034 0.00000 47 4PY -0.06498 0.00120 -0.00677 0.00000 -0.00030 48 4PZ 0.01250 0.00867 0.00030 0.00000 -0.00976 49 5PX 0.00000 0.00000 0.00000 -0.00091 0.00000 50 5PY -0.02773 -0.00220 -0.00345 0.00000 0.00028 51 5PZ 0.00220 0.00353 -0.00008 0.00000 -0.00266 52 6D 0 0.00345 -0.00008 0.00007 0.00000 -0.00024 53 6D+1 0.00000 0.00000 0.00000 -0.00026 0.00000 54 6D-1 0.00028 0.00266 0.00024 0.00000 0.00118 55 6D+2 0.00315 -0.00048 0.00020 0.00000 -0.00017 56 6D-2 0.00000 0.00000 0.00000 0.00078 0.00000 57 5 O 1S -0.00195 -0.00151 -0.00092 0.00000 0.00031 58 2S 0.00583 0.00109 0.00167 0.00000 -0.00072 59 3S 0.00835 0.00116 0.00151 0.00000 -0.00089 60 4PX 0.00000 0.00000 0.00000 0.00133 0.00000 61 4PY -0.00747 -0.01357 0.00450 0.00000 -0.00761 62 4PZ 0.00865 0.01740 -0.00289 0.00000 0.00106 63 5PX 0.00000 0.00000 0.00000 0.00004 0.00000 64 5PY -0.00407 -0.00842 0.00221 0.00000 -0.00462 65 5PZ 0.00786 0.01483 -0.00150 0.00000 0.00060 66 6D 0 0.00035 0.00030 0.00023 0.00000 -0.00009 67 6D+1 0.00000 0.00000 0.00000 -0.00018 0.00000 68 6D-1 0.00039 0.00001 -0.00044 0.00000 0.00015 69 6D+2 0.00080 0.00041 0.00002 0.00000 -0.00005 70 6D-2 0.00000 0.00000 0.00000 0.00044 0.00000 71 6 H 1S -0.00967 -0.01761 -0.00353 0.00000 0.00469 72 2S -0.00530 -0.00621 -0.00189 0.00000 0.00133 73 3PX 0.00000 0.00000 0.00000 0.00052 0.00000 74 3PY 0.00010 0.00139 -0.00002 0.00000 -0.00027 75 3PZ -0.00047 -0.00054 -0.00005 0.00000 -0.00040 76 7 H 1S -0.01342 0.00390 0.00070 0.00000 0.00055 77 2S -0.00637 0.00123 0.00001 0.00000 -0.00003 78 3PX 0.00000 0.00000 0.00000 -0.00017 0.00000 79 3PY -0.00022 0.00030 0.00004 0.00000 0.00013 80 3PZ -0.00017 -0.00024 0.00001 0.00000 0.00013 81 8 H 1S 0.02851 -0.03572 0.00258 0.00000 -0.00781 82 2S 0.01052 -0.01457 0.00077 0.00000 -0.00375 83 3PX 0.00000 0.00000 0.00000 0.00045 0.00000 84 3PY 0.00012 0.00201 0.00013 0.00000 0.00033 85 3PZ 0.00252 -0.00113 0.00045 0.00000 -0.00019 86 9 H 1S 0.01509 -0.00637 0.00019 0.00000 0.00762 87 2S 0.00673 0.00037 0.00083 0.00000 0.00343 88 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 89 3PY -0.00094 -0.00055 -0.00019 0.00000 0.00038 90 3PZ 0.00146 -0.00100 -0.00009 0.00000 0.00020 41 42 43 44 45 41 6D+2 0.00072 42 6D-2 0.00000 0.00068 43 4 C 1S 0.00404 0.00000 1.03131 44 2S -0.00727 0.00000 -0.05370 0.14200 45 3S -0.00536 0.00000 -0.06699 0.11207 0.10248 46 4PX 0.00000 -0.01014 0.00000 0.00000 0.00000 47 4PY -0.00746 0.00000 -0.00035 0.00454 0.00088 48 4PZ -0.00083 0.00000 -0.00109 0.00460 -0.01986 49 5PX 0.00000 -0.00797 0.00000 0.00000 0.00000 50 5PY -0.00315 0.00000 -0.00445 0.00758 0.00542 51 5PZ -0.00048 0.00000 -0.00598 0.00907 0.00373 52 6D 0 0.00020 0.00000 -0.00086 0.00285 0.00131 53 6D+1 0.00000 -0.00078 0.00000 0.00000 0.00000 54 6D-1 0.00017 0.00000 0.00101 -0.00070 0.00204 55 6D+2 0.00046 0.00000 0.00169 -0.00419 -0.00346 56 6D-2 0.00000 0.00011 0.00000 0.00000 0.00000 57 5 O 1S -0.00064 0.00000 -0.00123 0.00152 -0.00373 58 2S 0.00120 0.00000 0.00306 -0.00401 0.00624 59 3S 0.00102 0.00000 0.00036 0.00015 0.01270 60 4PX 0.00000 0.00391 0.00000 0.00000 0.00000 61 4PY 0.00274 0.00000 -0.00135 0.00135 0.00912 62 4PZ -0.00214 0.00000 -0.01174 0.02282 0.04413 63 5PX 0.00000 0.00364 0.00000 0.00000 0.00000 64 5PY 0.00137 0.00000 -0.00101 0.00180 0.00444 65 5PZ -0.00139 0.00000 -0.00899 0.01814 0.03210 66 6D 0 0.00008 0.00000 0.00000 0.00012 -0.00090 67 6D+1 0.00000 -0.00002 0.00000 0.00000 0.00000 68 6D-1 -0.00025 0.00000 -0.00047 0.00108 -0.00024 69 6D+2 0.00001 0.00000 -0.00016 0.00031 0.00047 70 6D-2 0.00000 0.00035 0.00000 0.00000 0.00000 71 6 H 1S -0.00205 0.00000 -0.00305 0.00732 0.02183 72 2S -0.00100 0.00000 -0.00128 0.00353 0.00890 73 3PX 0.00000 0.00016 0.00000 0.00000 0.00000 74 3PY -0.00002 0.00000 -0.00023 0.00042 -0.00092 75 3PZ 0.00002 0.00000 0.00009 -0.00008 -0.00112 76 7 H 1S 0.00133 0.00000 0.00944 -0.02106 -0.03365 77 2S 0.00033 0.00000 0.00509 -0.00977 -0.01190 78 3PX 0.00000 -0.00038 0.00000 0.00000 0.00000 79 3PY 0.00012 0.00000 0.00073 -0.00126 -0.00258 80 3PZ 0.00000 0.00000 0.00050 -0.00099 -0.00010 81 8 H 1S -0.00036 0.00000 0.00746 -0.01548 -0.03846 82 2S 0.00026 0.00000 0.00467 -0.00879 -0.01763 83 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 84 3PY 0.00029 0.00000 0.00051 -0.00108 0.00053 85 3PZ 0.00006 0.00000 0.00085 -0.00140 -0.00242 86 9 H 1S 0.00040 0.00000 -0.04195 0.07693 0.07876 87 2S 0.00089 0.00000 -0.00746 0.01478 0.01889 88 3PX 0.00000 -0.00039 0.00000 0.00000 0.00000 89 3PY -0.00021 0.00000 -0.00357 0.00594 0.00566 90 3PZ -0.00007 0.00000 -0.00452 0.00756 0.00655 46 47 48 49 50 46 4PX 0.16536 47 4PY 0.00000 0.19307 48 4PZ 0.00000 -0.00185 0.19715 49 5PX 0.12524 0.00000 0.00000 0.09663 50 5PY 0.00000 0.07291 -0.00846 0.00000 0.02956 51 5PZ 0.00000 -0.00027 0.05992 0.00000 -0.00243 52 6D 0 0.00000 -0.01085 0.00731 0.00000 -0.00386 53 6D+1 0.01169 0.00000 0.00000 0.00900 0.00000 54 6D-1 0.00000 -0.00127 -0.00985 0.00000 -0.00029 55 6D+2 0.00000 -0.00846 0.00353 0.00000 -0.00312 56 6D-2 0.00117 0.00000 0.00000 0.00013 0.00000 57 5 O 1S 0.00000 0.00329 0.00266 0.00000 0.00195 58 2S 0.00000 -0.00769 -0.00720 0.00000 -0.00583 59 3S 0.00000 -0.01040 -0.01024 0.00000 -0.00835 60 4PX -0.05266 0.00000 0.00000 -0.05323 0.00000 61 4PY 0.00000 -0.00775 0.01280 0.00000 -0.00747 62 4PZ 0.00000 0.00952 0.03109 0.00000 -0.00865 63 5PX -0.05477 0.00000 0.00000 -0.05008 0.00000 64 5PY 0.00000 -0.00436 0.01129 0.00000 -0.00407 65 5PZ 0.00000 0.00381 0.02923 0.00000 -0.00786 66 6D 0 0.00000 -0.00124 0.00142 0.00000 -0.00035 67 6D+1 -0.00051 0.00000 0.00000 0.00026 0.00000 68 6D-1 0.00000 0.00009 0.00202 0.00000 0.00039 69 6D+2 0.00000 -0.00126 0.00101 0.00000 -0.00080 70 6D-2 -0.00402 0.00000 0.00000 -0.00351 0.00000 71 6 H 1S 0.00000 0.01424 0.00021 0.00000 0.01342 72 2S 0.00000 0.00998 -0.00090 0.00000 0.00637 73 3PX -0.00055 0.00000 0.00000 -0.00107 0.00000 74 3PY 0.00000 0.00067 0.00024 0.00000 -0.00022 75 3PZ 0.00000 0.00037 -0.00008 0.00000 0.00017 76 7 H 1S 0.00000 0.01622 -0.02947 0.00000 0.00967 77 2S 0.00000 0.01259 -0.01239 0.00000 0.00530 78 3PX 0.00565 0.00000 0.00000 0.00435 0.00000 79 3PY 0.00000 -0.00089 -0.00183 0.00000 0.00010 80 3PZ 0.00000 0.00110 -0.00230 0.00000 0.00047 81 8 H 1S 0.00000 -0.02583 0.00921 0.00000 -0.01509 82 2S 0.00000 -0.01417 0.01222 0.00000 -0.00673 83 3PX 0.00249 0.00000 0.00000 0.00144 0.00000 84 3PY 0.00000 -0.00282 0.00035 0.00000 -0.00094 85 3PZ 0.00000 -0.00233 -0.00141 0.00000 -0.00146 86 9 H 1S 0.00000 -0.09882 -0.13218 0.00000 -0.02851 87 2S 0.00000 -0.03575 -0.05135 0.00000 -0.01052 88 3PX 0.00641 0.00000 0.00000 0.00487 0.00000 89 3PY 0.00000 -0.00118 -0.00780 0.00000 0.00012 90 3PZ 0.00000 -0.00817 -0.00488 0.00000 -0.00252 51 52 53 54 55 51 5PZ 0.02009 52 6D 0 0.00218 0.00116 53 6D+1 0.00000 0.00000 0.00099 54 6D-1 -0.00264 -0.00016 0.00000 0.00135 55 6D+2 0.00081 0.00069 0.00000 -0.00007 0.00072 56 6D-2 0.00000 0.00000 -0.00021 0.00000 0.00000 57 5 O 1S -0.00151 -0.00092 0.00000 -0.00031 -0.00064 58 2S 0.00109 0.00167 0.00000 0.00072 0.00120 59 3S 0.00116 0.00151 0.00000 0.00089 0.00102 60 4PX 0.00000 0.00000 0.00133 0.00000 0.00000 61 4PY 0.01357 -0.00450 0.00000 -0.00761 -0.00274 62 4PZ 0.01740 -0.00289 0.00000 -0.00106 -0.00214 63 5PX 0.00000 0.00000 0.00004 0.00000 0.00000 64 5PY 0.00842 -0.00221 0.00000 -0.00462 -0.00137 65 5PZ 0.01483 -0.00150 0.00000 -0.00060 -0.00139 66 6D 0 0.00030 0.00023 0.00000 0.00009 0.00008 67 6D+1 0.00000 0.00000 -0.00018 0.00000 0.00000 68 6D-1 -0.00001 0.00044 0.00000 0.00015 0.00025 69 6D+2 0.00041 0.00002 0.00000 0.00005 0.00001 70 6D-2 0.00000 0.00000 -0.00044 0.00000 0.00000 71 6 H 1S 0.00390 0.00070 0.00000 -0.00055 0.00133 72 2S 0.00123 0.00001 0.00000 0.00003 0.00033 73 3PX 0.00000 0.00000 -0.00017 0.00000 0.00000 74 3PY -0.00030 -0.00004 0.00000 0.00013 -0.00012 75 3PZ -0.00024 0.00001 0.00000 -0.00013 0.00000 76 7 H 1S -0.01761 -0.00353 0.00000 -0.00469 -0.00205 77 2S -0.00621 -0.00189 0.00000 -0.00133 -0.00100 78 3PX 0.00000 0.00000 0.00052 0.00000 0.00000 79 3PY -0.00139 0.00002 0.00000 -0.00027 0.00002 80 3PZ -0.00054 -0.00005 0.00000 0.00040 0.00002 81 8 H 1S -0.00637 0.00019 0.00000 -0.00762 0.00040 82 2S 0.00037 0.00083 0.00000 -0.00343 0.00089 83 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 84 3PY 0.00055 0.00019 0.00000 0.00038 0.00021 85 3PZ -0.00100 -0.00009 0.00000 -0.00020 -0.00007 86 9 H 1S -0.03572 0.00258 0.00000 0.00781 -0.00036 87 2S -0.01457 0.00077 0.00000 0.00375 0.00026 88 3PX 0.00000 0.00000 0.00045 0.00000 0.00000 89 3PY -0.00201 -0.00013 0.00000 0.00033 -0.00029 90 3PZ -0.00113 0.00045 0.00000 0.00019 0.00006 56 57 58 59 60 56 6D-2 0.00068 57 5 O 1S 0.00000 1.04307 58 2S 0.00000 -0.08772 0.22226 59 3S 0.00000 -0.12023 0.24361 0.27140 60 4PX -0.00391 0.00000 0.00000 0.00000 0.35801 61 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 4PZ 0.00000 -0.02037 0.04936 0.08436 0.00000 63 5PX -0.00364 0.00000 0.00000 0.00000 0.26296 64 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 5PZ 0.00000 -0.01517 0.04283 0.06782 0.00000 66 6D 0 0.00000 0.00046 -0.00127 -0.00225 0.00000 67 6D+1 0.00002 0.00000 0.00000 0.00000 -0.01260 68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 69 6D+2 0.00000 0.00141 -0.00263 -0.00223 0.00000 70 6D-2 0.00035 0.00000 0.00000 0.00000 0.00000 71 6 H 1S 0.00000 0.00662 -0.01665 -0.02512 0.00000 72 2S 0.00000 0.00275 -0.00537 -0.00696 0.00000 73 3PX 0.00038 0.00000 0.00000 0.00000 0.00205 74 3PY 0.00000 0.00086 -0.00112 -0.00049 0.00000 75 3PZ 0.00000 -0.00036 0.00064 0.00055 0.00000 76 7 H 1S 0.00000 0.00662 -0.01665 -0.02512 0.00000 77 2S 0.00000 0.00275 -0.00537 -0.00696 0.00000 78 3PX -0.00016 0.00000 0.00000 0.00000 0.00205 79 3PY 0.00000 -0.00086 0.00112 0.00049 0.00000 80 3PZ 0.00000 -0.00036 0.00064 0.00055 0.00000 81 8 H 1S 0.00000 -0.00278 0.00618 0.01117 0.00000 82 2S 0.00000 -0.00156 0.00253 0.00306 0.00000 83 3PX 0.00039 0.00000 0.00000 0.00000 -0.00233 84 3PY 0.00000 -0.00016 0.00032 0.00008 0.00000 85 3PZ 0.00000 -0.00021 0.00047 0.00092 0.00000 86 9 H 1S 0.00000 -0.00278 0.00618 0.01117 0.00000 87 2S 0.00000 -0.00156 0.00253 0.00306 0.00000 88 3PX 0.00005 0.00000 0.00000 0.00000 -0.00233 89 3PY 0.00000 0.00016 -0.00032 -0.00008 0.00000 90 3PZ 0.00000 -0.00021 0.00047 0.00092 0.00000 61 62 63 64 65 61 4PY 0.25544 62 4PZ 0.00000 0.34535 63 5PX 0.00000 0.00000 0.19558 64 5PY 0.13835 0.00000 0.00000 0.07519 65 5PZ 0.00000 0.24066 0.00000 0.00000 0.16900 66 6D 0 0.00000 -0.01082 0.00000 0.00000 -0.00720 67 6D+1 0.00000 0.00000 -0.00890 0.00000 0.00000 68 6D-1 -0.01480 0.00000 0.00000 -0.00786 0.00000 69 6D+2 0.00000 0.00425 0.00000 0.00000 0.00301 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 H 1S -0.02419 -0.00281 0.00000 -0.01425 -0.00807 72 2S -0.01176 0.00608 0.00000 -0.00665 0.00217 73 3PX 0.00000 0.00000 0.00108 0.00000 0.00000 74 3PY -0.00270 0.00187 0.00000 -0.00134 0.00163 75 3PZ 0.00189 -0.00502 0.00000 0.00115 -0.00336 76 7 H 1S 0.02419 -0.00281 0.00000 0.01425 -0.00807 77 2S 0.01176 0.00608 0.00000 0.00665 0.00217 78 3PX 0.00000 0.00000 0.00108 0.00000 0.00000 79 3PY -0.00270 -0.00187 0.00000 -0.00134 -0.00163 80 3PZ -0.00189 -0.00502 0.00000 -0.00115 -0.00336 81 8 H 1S 0.00901 -0.02301 0.00000 0.00742 -0.01780 82 2S 0.00954 -0.01935 0.00000 0.00646 -0.01396 83 3PX 0.00000 0.00000 -0.00234 0.00000 0.00000 84 3PY 0.00117 0.00061 0.00000 0.00050 0.00064 85 3PZ -0.00038 -0.00049 0.00000 -0.00020 -0.00033 86 9 H 1S -0.00901 -0.02301 0.00000 -0.00742 -0.01780 87 2S -0.00954 -0.01935 0.00000 -0.00646 -0.01396 88 3PX 0.00000 0.00000 -0.00234 0.00000 0.00000 89 3PY 0.00117 -0.00061 0.00000 0.00050 -0.00064 90 3PZ 0.00038 -0.00049 0.00000 0.00020 -0.00033 66 67 68 69 70 66 6D 0 0.00046 67 6D+1 0.00000 0.00050 68 6D-1 0.00000 0.00000 0.00096 69 6D+2 -0.00006 0.00000 0.00000 0.00020 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00032 71 6 H 1S -0.00245 0.00000 0.00151 -0.00263 0.00000 72 2S -0.00097 0.00000 0.00079 -0.00059 0.00000 73 3PX 0.00000 -0.00014 0.00000 0.00000 0.00024 74 3PY 0.00013 0.00000 0.00018 0.00026 0.00000 75 3PZ 0.00022 0.00000 -0.00005 0.00002 0.00000 76 7 H 1S -0.00245 0.00000 -0.00151 -0.00263 0.00000 77 2S -0.00097 0.00000 -0.00079 -0.00059 0.00000 78 3PX 0.00000 -0.00014 0.00000 0.00000 -0.00024 79 3PY -0.00013 0.00000 0.00018 -0.00026 0.00000 80 3PZ 0.00022 0.00000 0.00005 0.00002 0.00000 81 8 H 1S 0.00027 0.00000 0.00065 0.00013 0.00000 82 2S 0.00048 0.00000 0.00014 -0.00006 0.00000 83 3PX 0.00000 -0.00001 0.00000 0.00000 0.00015 84 3PY 0.00004 0.00000 -0.00013 0.00002 0.00000 85 3PZ 0.00003 0.00000 -0.00001 0.00004 0.00000 86 9 H 1S 0.00027 0.00000 -0.00065 0.00013 0.00000 87 2S 0.00048 0.00000 -0.00014 -0.00006 0.00000 88 3PX 0.00000 -0.00001 0.00000 0.00000 -0.00015 89 3PY -0.00004 0.00000 -0.00013 -0.00002 0.00000 90 3PZ 0.00003 0.00000 0.00001 0.00004 0.00000 71 72 73 74 75 71 6 H 1S 0.18968 72 2S 0.05571 0.01752 73 3PX 0.00000 0.00000 0.00028 74 3PY -0.01385 -0.00377 0.00000 0.00117 75 3PZ -0.00703 -0.00198 0.00000 0.00051 0.00042 76 7 H 1S -0.00541 -0.00873 0.00000 -0.00064 -0.00029 77 2S -0.00873 -0.00405 0.00000 0.00041 0.00018 78 3PX 0.00000 0.00000 -0.00010 0.00000 0.00000 79 3PY 0.00064 -0.00041 0.00000 -0.00010 -0.00005 80 3PZ -0.00029 0.00018 0.00000 0.00005 0.00010 81 8 H 1S -0.00532 -0.00551 0.00000 -0.00076 0.00079 82 2S -0.00364 -0.00240 0.00000 -0.00024 0.00074 83 3PX 0.00000 0.00000 0.00022 0.00000 0.00000 84 3PY -0.00096 -0.00024 0.00000 0.00005 -0.00001 85 3PZ -0.00108 -0.00075 0.00000 -0.00002 -0.00004 86 9 H 1S -0.00595 -0.00353 0.00000 -0.00007 -0.00010 87 2S -0.00311 -0.00173 0.00000 0.00001 -0.00001 88 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 89 3PY -0.00002 -0.00001 0.00000 -0.00001 0.00001 90 3PZ -0.00028 -0.00022 0.00000 -0.00001 0.00001 76 77 78 79 80 76 7 H 1S 0.18968 77 2S 0.05571 0.01752 78 3PX 0.00000 0.00000 0.00028 79 3PY 0.01385 0.00377 0.00000 0.00117 80 3PZ -0.00703 -0.00198 0.00000 -0.00051 0.00042 81 8 H 1S -0.00595 -0.00353 0.00000 0.00007 -0.00010 82 2S -0.00311 -0.00173 0.00000 -0.00001 -0.00001 83 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 84 3PY 0.00002 0.00001 0.00000 -0.00001 -0.00001 85 3PZ -0.00028 -0.00022 0.00000 0.00001 0.00001 86 9 H 1S -0.00532 -0.00551 0.00000 0.00076 0.00079 87 2S -0.00364 -0.00240 0.00000 0.00024 0.00074 88 3PX 0.00000 0.00000 0.00022 0.00000 0.00000 89 3PY 0.00096 0.00024 0.00000 0.00005 0.00001 90 3PZ -0.00108 -0.00075 0.00000 0.00002 -0.00004 81 82 83 84 85 81 8 H 1S 0.18953 82 2S 0.06431 0.02383 83 3PX 0.00000 0.00000 0.00025 84 3PY -0.00944 -0.00296 0.00000 0.00060 85 3PZ 0.01206 0.00366 0.00000 -0.00059 0.00092 86 9 H 1S -0.00751 -0.00810 0.00000 0.00095 0.00119 87 2S -0.00810 -0.00462 0.00000 0.00078 0.00028 88 3PX 0.00000 0.00000 0.00010 0.00000 0.00000 89 3PY -0.00095 -0.00078 0.00000 -0.00003 0.00001 90 3PZ 0.00119 0.00028 0.00000 -0.00001 0.00011 86 87 88 89 90 86 9 H 1S 0.18953 87 2S 0.06431 0.02383 88 3PX 0.00000 0.00000 0.00025 89 3PY 0.00944 0.00296 0.00000 0.00060 90 3PZ 0.01206 0.00366 0.00000 0.00059 0.00092 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.06144 2 2S -0.02326 0.30560 3 3S -0.02149 0.17701 0.18449 4 4PX 0.00000 0.00000 0.00000 0.34853 5 4PY 0.00000 0.00000 0.00000 0.00000 0.34636 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.13599 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.05544 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 0.00039 0.00000 0.00001 16 2S 0.00000 -0.00019 -0.00470 0.00000 -0.00092 17 3S 0.00039 -0.00470 -0.01346 0.00000 -0.00508 18 4PX 0.00000 0.00000 0.00000 -0.00083 0.00000 19 4PY 0.00001 -0.00092 -0.00508 0.00000 -0.00265 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 -0.01022 0.00000 22 5PY 0.00111 -0.01211 -0.01517 0.00000 -0.00897 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 6D 0 0.00000 0.00016 0.00010 0.00000 0.00077 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 0.00010 -0.00022 0.00000 0.00086 28 6D-2 0.00000 0.00000 0.00000 0.00009 0.00000 29 3 C 1S 0.00000 -0.00077 -0.00019 0.00000 -0.00021 30 2S -0.00075 0.01489 0.00622 0.00000 0.00336 31 3S 0.00032 -0.00150 -0.02294 0.00000 0.00222 32 4PX 0.00000 0.00000 0.00000 0.03130 0.00000 33 4PY -0.00033 0.00433 0.00354 0.00000 -0.00006 34 4PZ -0.00311 0.04477 0.03144 0.00000 0.00892 35 5PX 0.00000 0.00000 0.00000 0.05076 0.00000 36 5PY -0.00016 0.00191 0.00262 0.00000 0.00083 37 5PZ -0.00166 0.01950 0.01479 0.00000 0.00261 38 6D 0 -0.00073 0.00451 0.00128 0.00000 0.00233 39 6D+1 0.00000 0.00000 0.00000 0.00674 0.00000 40 6D-1 -0.00025 0.00204 0.00089 0.00000 0.00160 41 6D+2 0.00001 -0.00011 -0.00005 0.00000 0.00039 42 6D-2 0.00000 0.00000 0.00000 0.00067 0.00000 43 4 C 1S 0.00000 0.00000 0.00013 0.00000 0.00000 44 2S 0.00000 -0.00024 -0.00227 0.00000 -0.00038 45 3S -0.00013 0.00101 0.00422 0.00000 -0.00311 46 4PX 0.00000 0.00000 0.00000 -0.00021 0.00000 47 4PY 0.00000 -0.00039 -0.00387 0.00000 -0.00008 48 4PZ 0.00000 -0.00026 -0.00349 0.00000 -0.00049 49 5PX 0.00000 0.00000 0.00000 -0.00409 0.00000 50 5PY 0.00017 -0.00211 -0.00594 0.00000 -0.00129 51 5PZ -0.00017 0.00070 -0.00208 0.00000 -0.00083 52 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00005 53 6D+1 0.00000 0.00000 0.00000 -0.00010 0.00000 54 6D-1 0.00000 0.00027 0.00065 0.00000 -0.00003 55 6D+2 0.00000 0.00007 0.00003 0.00000 0.00017 56 6D-2 0.00000 0.00000 0.00000 0.00029 0.00000 57 5 O 1S 0.00000 -0.00010 0.00074 0.00000 -0.00068 58 2S -0.00003 0.00132 -0.00743 0.00000 0.01035 59 3S -0.00034 -0.00211 -0.02071 0.00000 0.01617 60 4PX 0.00000 0.00000 0.00000 0.00611 0.00000 61 4PY -0.00029 0.01232 0.00740 0.00000 0.02481 62 4PZ -0.00017 0.00781 0.00215 0.00000 0.02059 63 5PX 0.00000 0.00000 0.00000 0.01444 0.00000 64 5PY -0.00260 0.02127 0.01239 0.00000 0.01525 65 5PZ -0.00211 0.01848 0.00597 0.00000 0.02639 66 6D 0 0.00000 0.00002 0.00000 0.00000 0.00051 67 6D+1 0.00000 0.00000 0.00000 0.00043 0.00000 68 6D-1 -0.00006 0.00129 0.00035 0.00000 0.00200 69 6D+2 -0.00002 0.00036 0.00006 0.00000 -0.00001 70 6D-2 0.00000 0.00000 0.00000 0.00101 0.00000 71 6 H 1S -0.00486 0.05994 0.07181 0.00000 0.10281 72 2S -0.00140 0.01610 0.02610 0.00000 0.01728 73 3PX 0.00000 0.00000 0.00000 0.00321 0.00000 74 3PY -0.00098 0.00666 0.00320 0.00000 0.00440 75 3PZ -0.00024 0.00180 0.00099 0.00000 0.00344 76 7 H 1S 0.00000 0.00000 0.00014 0.00000 0.00001 77 2S 0.00001 -0.00010 -0.00030 0.00000 0.00049 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 8 H 1S 0.00001 -0.00067 -0.00595 0.00000 0.00004 82 2S 0.00021 -0.00327 -0.00890 0.00000 -0.00008 83 3PX 0.00000 0.00000 0.00000 0.00004 0.00000 84 3PY 0.00000 -0.00001 -0.00005 0.00000 -0.00001 85 3PZ 0.00000 0.00004 0.00002 0.00000 0.00000 86 9 H 1S 0.00000 0.00000 0.00045 0.00000 0.00000 87 2S -0.00001 0.00029 0.00199 0.00000 0.00016 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.39340 7 5PX 0.00000 0.19531 8 5PY 0.00000 0.00000 0.04234 9 5PZ 0.05130 0.00000 0.00000 0.03287 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00273 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 0.00111 0.00000 0.00000 16 2S 0.00000 0.00000 -0.01211 0.00000 0.00016 17 3S 0.00000 0.00000 -0.01517 0.00000 0.00010 18 4PX 0.00000 -0.01022 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 -0.00897 0.00000 0.00077 20 4PZ -0.00011 0.00000 0.00000 -0.00057 0.00000 21 5PX 0.00000 -0.03873 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 -0.00746 0.00000 0.00022 23 5PZ -0.00057 0.00000 0.00000 -0.00174 0.00000 24 6D 0 0.00000 0.00000 0.00022 0.00000 0.00005 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 -0.00020 0.00000 0.00000 -0.00038 0.00000 27 6D+2 0.00000 0.00000 -0.00007 0.00000 0.00010 28 6D-2 0.00000 0.00001 0.00000 0.00000 0.00000 29 3 C 1S -0.00295 0.00000 0.00001 -0.00111 -0.00072 30 2S 0.03867 0.00000 0.00105 0.01268 0.00444 31 3S 0.02517 0.00000 0.00050 0.00260 0.00164 32 4PX 0.00000 0.04574 0.00000 0.00000 0.00000 33 4PY 0.01392 0.00000 -0.00460 0.00504 0.00208 34 4PZ 0.08250 0.00000 0.00461 0.00993 0.00224 35 5PX 0.00000 0.09269 0.00000 0.00000 0.00000 36 5PY 0.00573 0.00000 -0.00500 0.00346 0.00039 37 5PZ 0.01152 0.00000 0.00213 -0.00129 -0.00033 38 6D 0 0.00326 0.00000 0.00049 -0.00050 -0.00003 39 6D+1 0.00000 0.00417 0.00000 0.00000 0.00000 40 6D-1 0.00279 0.00000 0.00030 0.00016 0.00002 41 6D+2 -0.00015 0.00000 0.00022 -0.00004 -0.00002 42 6D-2 0.00000 0.00057 0.00000 0.00000 0.00000 43 4 C 1S 0.00000 0.00000 0.00032 0.00019 0.00000 44 2S -0.00028 0.00000 -0.00416 -0.00236 0.00000 45 3S -0.00106 0.00000 -0.00423 -0.00108 0.00000 46 4PX 0.00000 -0.00445 0.00000 0.00000 0.00000 47 4PY -0.00108 0.00000 -0.00265 -0.00499 -0.00003 48 4PZ 0.00005 0.00000 -0.00222 -0.00072 -0.00003 49 5PX 0.00000 -0.02000 0.00000 0.00000 0.00000 50 5PY -0.00513 0.00000 -0.00305 -0.00659 -0.00019 51 5PZ -0.00011 0.00000 -0.00094 0.00014 -0.00009 52 6D 0 0.00000 0.00000 -0.00011 -0.00001 0.00003 53 6D+1 0.00000 -0.00061 0.00000 0.00000 0.00000 54 6D-1 0.00060 0.00000 0.00012 0.00024 0.00000 55 6D+2 0.00011 0.00000 0.00003 0.00000 0.00002 56 6D-2 0.00000 0.00115 0.00000 0.00000 0.00000 57 5 O 1S -0.00035 0.00000 -0.00015 -0.00037 0.00000 58 2S 0.00522 0.00000 0.00423 0.00369 0.00002 59 3S 0.00644 0.00000 0.00846 0.00542 0.00005 60 4PX 0.00000 0.00738 0.00000 0.00000 0.00000 61 4PY 0.02166 0.00000 0.00157 0.00186 0.00101 62 4PZ 0.00546 0.00000 -0.00034 -0.00021 0.00313 63 5PX 0.00000 0.01582 0.00000 0.00000 0.00000 64 5PY 0.02586 0.00000 -0.00379 0.00366 0.00095 65 5PZ -0.00238 0.00000 -0.00169 -0.00171 0.00459 66 6D 0 0.00010 0.00000 0.00005 0.00007 0.00012 67 6D+1 0.00000 0.00018 0.00000 0.00000 0.00000 68 6D-1 0.00039 0.00000 0.00005 0.00002 -0.00006 69 6D+2 0.00062 0.00000 0.00004 0.00004 -0.00006 70 6D-2 0.00000 0.00069 0.00000 0.00000 0.00000 71 6 H 1S 0.03141 0.00000 0.04698 0.00827 0.00047 72 2S 0.00540 0.00000 0.01402 0.00302 0.00004 73 3PX 0.00000 0.00300 0.00000 0.00000 0.00000 74 3PY 0.00386 0.00000 -0.00028 0.00025 -0.00003 75 3PZ 0.00021 0.00000 0.00038 0.00022 -0.00016 76 7 H 1S 0.00000 0.00000 0.00010 0.00012 0.00000 77 2S 0.00002 0.00000 0.00098 0.00018 -0.00002 78 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 -0.00007 0.00001 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 8 H 1S -0.00132 0.00000 0.00044 -0.00564 0.00036 82 2S -0.00447 0.00000 0.00020 -0.00578 0.00004 83 3PX 0.00000 0.00044 0.00000 0.00000 0.00000 84 3PY -0.00002 0.00000 -0.00013 -0.00007 0.00000 85 3PZ 0.00022 0.00000 -0.00001 0.00027 0.00008 86 9 H 1S 0.00000 0.00000 0.00035 0.00074 0.00000 87 2S 0.00029 0.00000 0.00085 0.00190 0.00000 88 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00001 0.00001 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 11 12 13 14 15 11 6D+1 0.00296 12 6D-1 0.00000 0.00831 13 6D+2 0.00000 0.00000 0.00219 14 6D-2 0.00000 0.00000 0.00000 0.00179 15 2 C 1S 0.00000 0.00000 0.00000 0.00000 2.06144 16 2S 0.00000 0.00000 0.00010 0.00000 -0.02326 17 3S 0.00000 0.00000 -0.00022 0.00000 -0.02149 18 4PX 0.00000 0.00000 0.00000 0.00009 0.00000 19 4PY 0.00000 0.00000 0.00086 0.00000 0.00000 20 4PZ 0.00000 -0.00020 0.00000 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 0.00001 0.00000 22 5PY 0.00000 0.00000 -0.00007 0.00000 0.00000 23 5PZ 0.00000 -0.00038 0.00000 0.00000 0.00000 24 6D 0 0.00000 0.00000 0.00010 0.00000 0.00000 25 6D+1 0.00002 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 -0.00008 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00018 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00012 0.00000 29 3 C 1S 0.00000 -0.00028 0.00001 0.00000 0.00000 30 2S 0.00000 0.00149 -0.00009 0.00000 0.00000 31 3S 0.00000 0.00038 -0.00006 0.00000 -0.00013 32 4PX 0.00709 0.00000 0.00000 0.00047 0.00000 33 4PY 0.00000 0.00300 0.00039 0.00000 0.00000 34 4PZ 0.00000 0.00336 -0.00012 0.00000 0.00000 35 5PX 0.00472 0.00000 0.00000 0.00022 0.00000 36 5PY 0.00000 0.00098 0.00020 0.00000 0.00017 37 5PZ 0.00000 0.00019 -0.00003 0.00000 -0.00017 38 6D 0 0.00000 -0.00031 0.00001 0.00000 0.00000 39 6D+1 0.00059 0.00000 0.00000 0.00015 0.00000 40 6D-1 0.00000 -0.00072 0.00005 0.00000 0.00000 41 6D+2 0.00000 -0.00021 0.00000 0.00000 0.00000 42 6D-2 -0.00009 0.00000 0.00000 -0.00004 0.00000 43 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 2S 0.00000 0.00037 0.00002 0.00000 -0.00075 45 3S 0.00000 0.00069 -0.00002 0.00000 0.00032 46 4PX 0.00016 0.00000 0.00000 -0.00002 0.00000 47 4PY 0.00000 0.00110 0.00013 0.00000 -0.00033 48 4PZ 0.00000 0.00004 0.00002 0.00000 -0.00311 49 5PX 0.00059 0.00000 0.00000 -0.00026 0.00000 50 5PY 0.00000 0.00080 0.00008 0.00000 -0.00016 51 5PZ 0.00000 0.00000 0.00005 0.00000 -0.00166 52 6D 0 0.00000 0.00001 0.00001 0.00000 -0.00073 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.00000 0.00018 -0.00001 0.00000 -0.00025 55 6D+2 0.00000 0.00006 0.00000 0.00000 0.00001 56 6D-2 0.00006 0.00000 0.00000 0.00001 0.00000 57 5 O 1S 0.00000 -0.00074 -0.00010 0.00000 0.00000 58 2S 0.00000 0.00717 0.00093 0.00000 -0.00003 59 3S 0.00000 0.00643 0.00037 0.00000 -0.00034 60 4PX 0.00307 0.00000 0.00000 0.00425 0.00000 61 4PY 0.00000 0.00994 0.00076 0.00000 -0.00029 62 4PZ 0.00000 0.00171 0.00501 0.00000 -0.00017 63 5PX 0.00489 0.00000 0.00000 0.00582 0.00000 64 5PY 0.00000 0.00277 -0.00030 0.00000 -0.00260 65 5PZ 0.00000 -0.00037 0.00330 0.00000 -0.00211 66 6D 0 0.00000 -0.00004 0.00013 0.00000 0.00000 67 6D+1 0.00004 0.00000 0.00000 0.00020 0.00000 68 6D-1 0.00000 0.00027 0.00005 0.00000 -0.00006 69 6D+2 0.00000 0.00004 0.00001 0.00000 -0.00002 70 6D-2 -0.00008 0.00000 0.00000 0.00004 0.00000 71 6 H 1S 0.00000 0.00539 0.00135 0.00000 0.00000 72 2S 0.00000 0.00038 0.00005 0.00000 0.00001 73 3PX -0.00014 0.00000 0.00000 -0.00025 0.00000 74 3PY 0.00000 0.00002 0.00000 0.00000 0.00000 75 3PZ 0.00000 -0.00025 -0.00009 0.00000 0.00000 76 7 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00486 77 2S 0.00000 0.00001 -0.00004 0.00000 -0.00140 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 -0.00098 80 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00024 81 8 H 1S 0.00000 0.00021 0.00000 0.00000 0.00000 82 2S 0.00000 0.00017 0.00000 0.00000 -0.00001 83 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 86 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 87 2S 0.00000 -0.00002 0.00000 0.00000 0.00021 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2S 0.30560 17 3S 0.17701 0.18449 18 4PX 0.00000 0.00000 0.34853 19 4PY 0.00000 0.00000 0.00000 0.34636 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.39340 21 5PX 0.00000 0.00000 0.13599 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.05544 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.05130 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 0.00013 0.00000 0.00000 0.00000 30 2S -0.00024 -0.00227 0.00000 -0.00038 -0.00028 31 3S 0.00101 0.00422 0.00000 -0.00311 -0.00106 32 4PX 0.00000 0.00000 -0.00021 0.00000 0.00000 33 4PY -0.00039 -0.00387 0.00000 -0.00008 -0.00108 34 4PZ -0.00026 -0.00349 0.00000 -0.00049 0.00005 35 5PX 0.00000 0.00000 -0.00409 0.00000 0.00000 36 5PY -0.00211 -0.00594 0.00000 -0.00129 -0.00513 37 5PZ 0.00070 -0.00208 0.00000 -0.00083 -0.00011 38 6D 0 0.00000 0.00000 0.00000 -0.00005 0.00000 39 6D+1 0.00000 0.00000 -0.00010 0.00000 0.00000 40 6D-1 0.00027 0.00065 0.00000 -0.00003 0.00060 41 6D+2 0.00007 0.00003 0.00000 0.00017 0.00011 42 6D-2 0.00000 0.00000 0.00029 0.00000 0.00000 43 4 C 1S -0.00077 -0.00019 0.00000 -0.00021 -0.00295 44 2S 0.01489 0.00622 0.00000 0.00336 0.03867 45 3S -0.00150 -0.02294 0.00000 0.00222 0.02517 46 4PX 0.00000 0.00000 0.03130 0.00000 0.00000 47 4PY 0.00433 0.00354 0.00000 -0.00006 0.01392 48 4PZ 0.04477 0.03144 0.00000 0.00892 0.08250 49 5PX 0.00000 0.00000 0.05076 0.00000 0.00000 50 5PY 0.00191 0.00262 0.00000 0.00083 0.00573 51 5PZ 0.01950 0.01479 0.00000 0.00261 0.01152 52 6D 0 0.00451 0.00128 0.00000 0.00233 0.00326 53 6D+1 0.00000 0.00000 0.00674 0.00000 0.00000 54 6D-1 0.00204 0.00089 0.00000 0.00160 0.00279 55 6D+2 -0.00011 -0.00005 0.00000 0.00039 -0.00015 56 6D-2 0.00000 0.00000 0.00067 0.00000 0.00000 57 5 O 1S -0.00010 0.00074 0.00000 -0.00068 -0.00035 58 2S 0.00132 -0.00743 0.00000 0.01035 0.00522 59 3S -0.00211 -0.02071 0.00000 0.01617 0.00644 60 4PX 0.00000 0.00000 0.00611 0.00000 0.00000 61 4PY 0.01232 0.00740 0.00000 0.02481 0.02166 62 4PZ 0.00781 0.00215 0.00000 0.02059 0.00546 63 5PX 0.00000 0.00000 0.01444 0.00000 0.00000 64 5PY 0.02127 0.01239 0.00000 0.01525 0.02586 65 5PZ 0.01848 0.00597 0.00000 0.02639 -0.00238 66 6D 0 0.00002 0.00000 0.00000 0.00051 0.00010 67 6D+1 0.00000 0.00000 0.00043 0.00000 0.00000 68 6D-1 0.00129 0.00035 0.00000 0.00200 0.00039 69 6D+2 0.00036 0.00006 0.00000 -0.00001 0.00062 70 6D-2 0.00000 0.00000 0.00101 0.00000 0.00000 71 6 H 1S 0.00000 0.00014 0.00000 0.00001 0.00000 72 2S -0.00010 -0.00030 0.00000 0.00049 0.00002 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 7 H 1S 0.05994 0.07181 0.00000 0.10281 0.03141 77 2S 0.01610 0.02610 0.00000 0.01728 0.00540 78 3PX 0.00000 0.00000 0.00321 0.00000 0.00000 79 3PY 0.00666 0.00320 0.00000 0.00440 0.00386 80 3PZ 0.00180 0.00099 0.00000 0.00344 0.00021 81 8 H 1S 0.00000 0.00045 0.00000 0.00000 0.00000 82 2S 0.00029 0.00199 0.00000 0.00016 0.00029 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00002 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 86 9 H 1S -0.00067 -0.00595 0.00000 0.00004 -0.00132 87 2S -0.00327 -0.00890 0.00000 -0.00008 -0.00447 88 3PX 0.00000 0.00000 0.00004 0.00000 0.00000 89 3PY -0.00001 -0.00005 0.00000 -0.00001 -0.00002 90 3PZ 0.00004 0.00002 0.00000 0.00000 0.00022 21 22 23 24 25 21 5PX 0.19531 22 5PY 0.00000 0.04234 23 5PZ 0.00000 0.00000 0.03287 24 6D 0 0.00000 0.00000 0.00000 0.00273 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00296 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 0.00032 0.00019 0.00000 0.00000 30 2S 0.00000 -0.00416 -0.00236 0.00000 0.00000 31 3S 0.00000 -0.00423 -0.00108 0.00000 0.00000 32 4PX -0.00445 0.00000 0.00000 0.00000 0.00016 33 4PY 0.00000 -0.00265 -0.00499 -0.00003 0.00000 34 4PZ 0.00000 -0.00222 -0.00072 -0.00003 0.00000 35 5PX -0.02000 0.00000 0.00000 0.00000 0.00059 36 5PY 0.00000 -0.00305 -0.00659 -0.00019 0.00000 37 5PZ 0.00000 -0.00094 0.00014 -0.00009 0.00000 38 6D 0 0.00000 -0.00011 -0.00001 0.00003 0.00000 39 6D+1 -0.00061 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00000 0.00012 0.00024 0.00000 0.00000 41 6D+2 0.00000 0.00003 0.00000 0.00002 0.00000 42 6D-2 0.00115 0.00000 0.00000 0.00000 0.00006 43 4 C 1S 0.00000 0.00001 -0.00111 -0.00072 0.00000 44 2S 0.00000 0.00105 0.01268 0.00444 0.00000 45 3S 0.00000 0.00050 0.00260 0.00164 0.00000 46 4PX 0.04574 0.00000 0.00000 0.00000 0.00709 47 4PY 0.00000 -0.00460 0.00504 0.00208 0.00000 48 4PZ 0.00000 0.00461 0.00993 0.00224 0.00000 49 5PX 0.09269 0.00000 0.00000 0.00000 0.00472 50 5PY 0.00000 -0.00500 0.00346 0.00039 0.00000 51 5PZ 0.00000 0.00213 -0.00129 -0.00033 0.00000 52 6D 0 0.00000 0.00049 -0.00050 -0.00003 0.00000 53 6D+1 0.00417 0.00000 0.00000 0.00000 0.00059 54 6D-1 0.00000 0.00030 0.00016 0.00002 0.00000 55 6D+2 0.00000 0.00022 -0.00004 -0.00002 0.00000 56 6D-2 0.00057 0.00000 0.00000 0.00000 -0.00009 57 5 O 1S 0.00000 -0.00015 -0.00037 0.00000 0.00000 58 2S 0.00000 0.00423 0.00369 0.00002 0.00000 59 3S 0.00000 0.00846 0.00542 0.00005 0.00000 60 4PX 0.00738 0.00000 0.00000 0.00000 0.00307 61 4PY 0.00000 0.00157 0.00186 0.00101 0.00000 62 4PZ 0.00000 -0.00034 -0.00021 0.00313 0.00000 63 5PX 0.01582 0.00000 0.00000 0.00000 0.00489 64 5PY 0.00000 -0.00379 0.00366 0.00095 0.00000 65 5PZ 0.00000 -0.00169 -0.00171 0.00459 0.00000 66 6D 0 0.00000 0.00005 0.00007 0.00012 0.00000 67 6D+1 0.00018 0.00000 0.00000 0.00000 0.00004 68 6D-1 0.00000 0.00005 0.00002 -0.00006 0.00000 69 6D+2 0.00000 0.00004 0.00004 -0.00006 0.00000 70 6D-2 0.00069 0.00000 0.00000 0.00000 -0.00008 71 6 H 1S 0.00000 0.00010 0.00012 0.00000 0.00000 72 2S 0.00000 0.00098 0.00018 -0.00002 0.00000 73 3PX -0.00003 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 -0.00007 0.00001 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 7 H 1S 0.00000 0.04698 0.00827 0.00047 0.00000 77 2S 0.00000 0.01402 0.00302 0.00004 0.00000 78 3PX 0.00300 0.00000 0.00000 0.00000 -0.00014 79 3PY 0.00000 -0.00028 0.00025 -0.00003 0.00000 80 3PZ 0.00000 0.00038 0.00022 -0.00016 0.00000 81 8 H 1S 0.00000 0.00035 0.00074 0.00000 0.00000 82 2S 0.00000 0.00085 0.00190 0.00000 0.00000 83 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00001 0.00001 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 86 9 H 1S 0.00000 0.00044 -0.00564 0.00036 0.00000 87 2S 0.00000 0.00020 -0.00578 0.00004 0.00000 88 3PX 0.00044 0.00000 0.00000 0.00000 0.00002 89 3PY 0.00000 -0.00013 -0.00007 0.00000 0.00000 90 3PZ 0.00000 -0.00001 0.00027 0.00008 0.00000 26 27 28 29 30 26 6D-1 0.00831 27 6D+2 0.00000 0.00219 28 6D-2 0.00000 0.00000 0.00179 29 3 C 1S 0.00000 0.00000 0.00000 2.06262 30 2S 0.00037 0.00002 0.00000 -0.02214 0.28400 31 3S 0.00069 -0.00002 0.00000 -0.02406 0.17940 32 4PX 0.00000 0.00000 -0.00002 0.00000 0.00000 33 4PY 0.00110 0.00013 0.00000 0.00000 0.00000 34 4PZ 0.00004 0.00002 0.00000 0.00000 0.00000 35 5PX 0.00000 0.00000 -0.00026 0.00000 0.00000 36 5PY 0.00080 0.00008 0.00000 0.00000 0.00000 37 5PZ 0.00000 0.00005 0.00000 0.00000 0.00000 38 6D 0 0.00001 0.00001 0.00000 0.00000 0.00000 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00018 -0.00001 0.00000 0.00000 0.00000 41 6D+2 0.00006 0.00000 0.00000 0.00000 0.00000 42 6D-2 0.00000 0.00000 0.00001 0.00000 0.00000 43 4 C 1S -0.00028 0.00001 0.00000 0.00000 -0.00041 44 2S 0.00149 -0.00009 0.00000 -0.00041 0.00922 45 3S 0.00038 -0.00006 0.00000 -0.00038 0.00663 46 4PX 0.00000 0.00000 0.00047 0.00000 0.00000 47 4PY 0.00300 0.00039 0.00000 -0.00211 0.03409 48 4PZ 0.00336 -0.00012 0.00000 0.00000 0.00000 49 5PX 0.00000 0.00000 0.00022 0.00000 0.00000 50 5PY 0.00098 0.00020 0.00000 -0.00181 0.02046 51 5PZ 0.00019 -0.00003 0.00000 0.00000 0.00000 52 6D 0 -0.00031 0.00001 0.00000 -0.00024 0.00193 53 6D+1 0.00000 0.00000 0.00015 0.00000 0.00000 54 6D-1 -0.00072 0.00005 0.00000 0.00000 0.00000 55 6D+2 -0.00021 0.00000 0.00000 -0.00057 0.00396 56 6D-2 0.00000 0.00000 -0.00004 0.00000 0.00000 57 5 O 1S -0.00074 -0.00010 0.00000 0.00000 0.00000 58 2S 0.00717 0.00093 0.00000 0.00000 -0.00002 59 3S 0.00643 0.00037 0.00000 0.00000 0.00001 60 4PX 0.00000 0.00000 0.00425 0.00000 0.00000 61 4PY 0.00994 0.00076 0.00000 0.00000 0.00000 62 4PZ 0.00171 0.00501 0.00000 0.00000 -0.00019 63 5PX 0.00000 0.00000 0.00582 0.00000 0.00000 64 5PY 0.00277 -0.00030 0.00000 0.00001 -0.00013 65 5PZ -0.00037 0.00330 0.00000 0.00018 -0.00395 66 6D 0 -0.00004 0.00013 0.00000 0.00000 0.00000 67 6D+1 0.00000 0.00000 0.00020 0.00000 0.00000 68 6D-1 0.00027 0.00005 0.00000 0.00000 0.00001 69 6D+2 0.00004 0.00001 0.00000 0.00000 0.00000 70 6D-2 0.00000 0.00000 0.00004 0.00000 0.00000 71 6 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00052 72 2S 0.00001 -0.00004 0.00000 0.00018 -0.00244 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 -0.00002 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 76 7 H 1S 0.00539 0.00135 0.00000 0.00000 0.00000 77 2S 0.00038 0.00005 0.00000 0.00000 0.00011 78 3PX 0.00000 0.00000 -0.00025 0.00000 0.00000 79 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 80 3PZ -0.00025 -0.00009 0.00000 0.00000 0.00000 81 8 H 1S 0.00000 0.00000 0.00000 -0.00463 0.05374 82 2S -0.00002 0.00000 0.00000 -0.00136 0.01415 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 -0.00046 0.00298 85 3PZ 0.00000 0.00000 0.00000 -0.00076 0.00493 86 9 H 1S 0.00021 0.00000 0.00000 0.00000 -0.00035 87 2S 0.00017 0.00000 0.00000 0.00016 -0.00213 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00003 90 3PZ 0.00001 0.00000 0.00000 0.00000 -0.00001 31 32 33 34 35 31 3S 0.20496 32 4PX 0.00000 0.33072 33 4PY 0.00000 0.00000 0.38615 34 4PZ 0.00000 0.00000 0.00000 0.39431 35 5PX 0.00000 0.13294 0.00000 0.00000 0.19325 36 5PY 0.00000 0.00000 0.07740 0.00000 0.00000 37 5PZ 0.00000 0.00000 0.00000 0.06360 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 -0.00038 0.00000 -0.00211 0.00000 0.00000 44 2S 0.00663 0.00000 0.03409 0.00000 0.00000 45 3S -0.00933 0.00000 0.03045 0.00000 0.00000 46 4PX 0.00000 0.01145 0.00000 0.00000 0.01557 47 4PY 0.03045 0.00000 0.09151 0.00000 0.00000 48 4PZ 0.00000 0.00000 0.00000 0.00143 0.00000 49 5PX 0.00000 0.01557 0.00000 0.00000 0.02105 50 5PY 0.02008 0.00000 0.02193 0.00000 0.00000 51 5PZ 0.00000 0.00000 0.00000 0.00379 0.00000 52 6D 0 0.00071 0.00000 0.00206 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 0.00450 0.00000 55 6D+2 0.00135 0.00000 0.00393 0.00000 0.00000 56 6D-2 0.00000 0.00468 0.00000 0.00000 0.00356 57 5 O 1S -0.00005 0.00000 0.00000 0.00000 0.00000 58 2S 0.00064 0.00000 -0.00003 -0.00008 0.00000 59 3S 0.00365 0.00000 -0.00034 -0.00100 0.00000 60 4PX 0.00000 -0.00009 0.00000 0.00000 -0.00292 61 4PY -0.00025 0.00000 0.00000 -0.00008 0.00000 62 4PZ -0.00364 0.00000 -0.00006 -0.00055 0.00000 63 5PX 0.00000 -0.00291 0.00000 0.00000 -0.01566 64 5PY -0.00072 0.00000 -0.00007 -0.00121 0.00000 65 5PZ -0.01542 0.00000 -0.00041 -0.00772 0.00000 66 6D 0 -0.00004 0.00000 -0.00001 0.00003 0.00000 67 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 68 6D-1 -0.00001 0.00000 0.00000 0.00003 0.00000 69 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-2 0.00000 0.00001 0.00000 0.00000 0.00007 71 6 H 1S -0.00601 0.00000 -0.00043 -0.00107 0.00000 72 2S -0.00683 0.00000 -0.00162 -0.00216 0.00000 73 3PX 0.00000 0.00003 0.00000 0.00000 0.00046 74 3PY -0.00026 0.00000 0.00001 -0.00006 0.00000 75 3PZ 0.00001 0.00000 0.00003 0.00008 0.00000 76 7 H 1S 0.00032 0.00000 0.00000 0.00000 0.00000 77 2S 0.00120 0.00000 0.00032 -0.00002 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 79 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 81 8 H 1S 0.07341 0.00000 0.04852 0.08430 0.00000 82 2S 0.02803 0.00000 0.00911 0.01699 0.00000 83 3PX 0.00000 0.00297 0.00000 0.00000 0.00288 84 3PY 0.00169 0.00000 0.00002 0.00485 0.00000 85 3PZ 0.00254 0.00000 0.00508 0.00168 0.00000 86 9 H 1S -0.00664 0.00000 -0.00101 -0.00015 0.00000 87 2S -0.00992 0.00000 -0.00278 -0.00098 0.00000 88 3PX 0.00000 0.00001 0.00000 0.00000 0.00015 89 3PY -0.00008 0.00000 0.00013 0.00001 0.00000 90 3PZ -0.00015 0.00000 -0.00005 0.00000 0.00000 36 37 38 39 40 36 5PY 0.05911 37 5PZ 0.00000 0.04018 38 6D 0 0.00000 0.00000 0.00233 39 6D+1 0.00000 0.00000 0.00000 0.00199 40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00271 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 -0.00181 0.00000 -0.00024 0.00000 0.00000 44 2S 0.02046 0.00000 0.00193 0.00000 0.00000 45 3S 0.02008 0.00000 0.00071 0.00000 0.00000 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY 0.02193 0.00000 0.00206 0.00000 0.00000 48 4PZ 0.00000 0.00379 0.00000 0.00000 0.00450 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY 0.00355 0.00000 -0.00011 0.00000 0.00000 51 5PZ 0.00000 0.00405 0.00000 0.00000 0.00119 52 6D 0 -0.00011 0.00000 0.00002 0.00000 0.00000 53 6D+1 0.00000 0.00000 0.00000 -0.00007 0.00000 54 6D-1 0.00000 0.00119 0.00000 0.00000 -0.00095 55 6D+2 -0.00018 0.00000 0.00000 0.00000 0.00000 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 O 1S 0.00003 -0.00007 0.00000 0.00000 0.00000 58 2S -0.00059 0.00032 0.00005 0.00000 0.00001 59 3S -0.00177 0.00073 0.00021 0.00000 0.00008 60 4PX 0.00000 0.00000 0.00000 0.00001 0.00000 61 4PY -0.00021 -0.00108 0.00009 0.00000 0.00002 62 4PZ 0.00069 -0.00313 0.00013 0.00000 0.00003 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY -0.00082 -0.00279 0.00036 0.00000 -0.00020 65 5PZ 0.00261 -0.00989 0.00040 0.00000 0.00013 66 6D 0 -0.00002 0.00002 0.00001 0.00000 0.00000 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 -0.00001 0.00000 0.00002 0.00000 0.00000 69 6D+2 -0.00001 -0.00001 0.00000 0.00000 0.00000 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 H 1S -0.00273 -0.00673 -0.00015 0.00000 0.00036 72 2S -0.00273 -0.00435 -0.00015 0.00000 0.00019 73 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 74 3PY -0.00001 -0.00031 0.00000 0.00000 0.00002 75 3PZ 0.00011 0.00011 0.00000 0.00000 0.00004 76 7 H 1S 0.00071 0.00013 0.00000 0.00000 0.00000 77 2S 0.00166 0.00021 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00001 0.00001 0.00000 0.00000 0.00000 80 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 81 8 H 1S 0.01961 0.03191 0.00093 0.00000 0.00532 82 2S 0.00679 0.01221 0.00005 0.00000 0.00049 83 3PX 0.00000 0.00000 0.00000 -0.00033 0.00000 84 3PY 0.00004 0.00060 -0.00009 0.00000 -0.00001 85 3PZ 0.00075 -0.00023 -0.00016 0.00000 0.00007 86 9 H 1S -0.00647 0.00111 0.00000 0.00000 0.00041 87 2S -0.00536 -0.00012 -0.00004 0.00000 0.00035 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00028 0.00009 0.00001 0.00000 0.00003 90 3PZ -0.00024 -0.00004 0.00000 0.00000 0.00000 41 42 43 44 45 41 6D+2 0.00144 42 6D-2 0.00000 0.00135 43 4 C 1S -0.00057 0.00000 2.06262 44 2S 0.00396 0.00000 -0.02214 0.28400 45 3S 0.00135 0.00000 -0.02406 0.17940 0.20496 46 4PX 0.00000 0.00468 0.00000 0.00000 0.00000 47 4PY 0.00393 0.00000 0.00000 0.00000 0.00000 48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 5PX 0.00000 0.00356 0.00000 0.00000 0.00000 50 5PY -0.00018 0.00000 0.00000 0.00000 0.00000 51 5PZ 0.00000 0.00000 0.00000 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 0.00013 0.00000 0.00000 0.00000 0.00000 56 6D-2 0.00000 -0.00009 0.00000 0.00000 0.00000 57 5 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00005 58 2S 0.00000 0.00000 0.00000 -0.00002 0.00064 59 3S -0.00001 0.00000 0.00000 0.00001 0.00365 60 4PX 0.00000 -0.00001 0.00000 0.00000 0.00000 61 4PY 0.00000 0.00000 0.00000 0.00000 -0.00025 62 4PZ -0.00001 0.00000 0.00000 -0.00019 -0.00364 63 5PX 0.00000 -0.00016 0.00000 0.00000 0.00000 64 5PY 0.00004 0.00000 0.00001 -0.00013 -0.00072 65 5PZ -0.00006 0.00000 0.00018 -0.00395 -0.01542 66 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00004 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.00000 0.00000 0.00001 -0.00001 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 H 1S 0.00006 0.00000 0.00000 0.00000 0.00032 72 2S 0.00005 0.00000 0.00000 0.00011 0.00120 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 76 7 H 1S 0.00000 0.00000 0.00000 -0.00052 -0.00601 77 2S -0.00001 0.00000 0.00018 -0.00244 -0.00683 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 -0.00002 -0.00026 80 3PZ 0.00000 0.00000 0.00000 0.00002 0.00001 81 8 H 1S 0.00009 0.00000 0.00000 -0.00035 -0.00664 82 2S -0.00001 0.00000 0.00016 -0.00213 -0.00992 83 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 84 3PY -0.00009 0.00000 0.00000 0.00003 -0.00008 85 3PZ -0.00002 0.00000 0.00000 -0.00001 -0.00015 86 9 H 1S -0.00003 0.00000 -0.00463 0.05374 0.07341 87 2S -0.00011 0.00000 -0.00136 0.01415 0.02803 88 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 89 3PY 0.00002 0.00000 -0.00046 0.00298 0.00169 90 3PZ 0.00000 0.00000 -0.00076 0.00493 0.00254 46 47 48 49 50 46 4PX 0.33072 47 4PY 0.00000 0.38615 48 4PZ 0.00000 0.00000 0.39431 49 5PX 0.13294 0.00000 0.00000 0.19325 50 5PY 0.00000 0.07740 0.00000 0.00000 0.05911 51 5PZ 0.00000 0.00000 0.06360 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00003 58 2S 0.00000 -0.00003 -0.00008 0.00000 -0.00059 59 3S 0.00000 -0.00034 -0.00100 0.00000 -0.00177 60 4PX -0.00009 0.00000 0.00000 -0.00292 0.00000 61 4PY 0.00000 0.00000 -0.00008 0.00000 -0.00021 62 4PZ 0.00000 -0.00006 -0.00055 0.00000 0.00069 63 5PX -0.00291 0.00000 0.00000 -0.01566 0.00000 64 5PY 0.00000 -0.00007 -0.00121 0.00000 -0.00082 65 5PZ 0.00000 -0.00041 -0.00772 0.00000 0.00261 66 6D 0 0.00000 -0.00001 0.00003 0.00000 -0.00002 67 6D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 68 6D-1 0.00000 0.00000 0.00003 0.00000 -0.00001 69 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00001 70 6D-2 0.00001 0.00000 0.00000 0.00007 0.00000 71 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00071 72 2S 0.00000 0.00032 -0.00002 0.00000 0.00166 73 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 75 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 76 7 H 1S 0.00000 -0.00043 -0.00107 0.00000 -0.00273 77 2S 0.00000 -0.00162 -0.00216 0.00000 -0.00273 78 3PX 0.00003 0.00000 0.00000 0.00046 0.00000 79 3PY 0.00000 0.00001 -0.00006 0.00000 -0.00001 80 3PZ 0.00000 0.00003 0.00008 0.00000 0.00011 81 8 H 1S 0.00000 -0.00101 -0.00015 0.00000 -0.00647 82 2S 0.00000 -0.00278 -0.00098 0.00000 -0.00536 83 3PX 0.00001 0.00000 0.00000 0.00015 0.00000 84 3PY 0.00000 0.00013 0.00001 0.00000 0.00028 85 3PZ 0.00000 -0.00005 0.00000 0.00000 -0.00024 86 9 H 1S 0.00000 0.04852 0.08430 0.00000 0.01961 87 2S 0.00000 0.00911 0.01699 0.00000 0.00679 88 3PX 0.00297 0.00000 0.00000 0.00288 0.00000 89 3PY 0.00000 0.00002 0.00485 0.00000 0.00004 90 3PZ 0.00000 0.00508 0.00168 0.00000 0.00075 51 52 53 54 55 51 5PZ 0.04018 52 6D 0 0.00000 0.00233 53 6D+1 0.00000 0.00000 0.00199 54 6D-1 0.00000 0.00000 0.00000 0.00271 55 6D+2 0.00000 0.00000 0.00000 0.00000 0.00144 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 O 1S -0.00007 0.00000 0.00000 0.00000 0.00000 58 2S 0.00032 0.00005 0.00000 0.00001 0.00000 59 3S 0.00073 0.00021 0.00000 0.00008 -0.00001 60 4PX 0.00000 0.00000 0.00001 0.00000 0.00000 61 4PY -0.00108 0.00009 0.00000 0.00002 0.00000 62 4PZ -0.00313 0.00013 0.00000 0.00003 -0.00001 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY -0.00279 0.00036 0.00000 -0.00020 0.00004 65 5PZ -0.00989 0.00040 0.00000 0.00013 -0.00006 66 6D 0 0.00002 0.00001 0.00000 0.00000 0.00000 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.00002 0.00000 0.00000 0.00000 69 6D+2 -0.00001 0.00000 0.00000 0.00000 0.00000 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 H 1S 0.00013 0.00000 0.00000 0.00000 0.00000 72 2S 0.00021 0.00000 0.00000 0.00000 -0.00001 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 7 H 1S -0.00673 -0.00015 0.00000 0.00036 0.00006 77 2S -0.00435 -0.00015 0.00000 0.00019 0.00005 78 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 79 3PY -0.00031 0.00000 0.00000 0.00002 0.00000 80 3PZ 0.00011 0.00000 0.00000 0.00004 0.00000 81 8 H 1S 0.00111 0.00000 0.00000 0.00041 -0.00003 82 2S -0.00012 -0.00004 0.00000 0.00035 -0.00011 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00009 0.00001 0.00000 0.00003 0.00002 85 3PZ -0.00004 0.00000 0.00000 0.00000 0.00000 86 9 H 1S 0.03191 0.00093 0.00000 0.00532 0.00009 87 2S 0.01221 0.00005 0.00000 0.00049 -0.00001 88 3PX 0.00000 0.00000 -0.00033 0.00000 0.00000 89 3PY 0.00060 -0.00009 0.00000 -0.00001 -0.00009 90 3PZ -0.00023 -0.00016 0.00000 0.00007 -0.00002 56 57 58 59 60 56 6D-2 0.00135 57 5 O 1S 0.00000 2.08613 58 2S 0.00000 -0.03951 0.44452 59 3S 0.00000 -0.04420 0.38599 0.54281 60 4PX -0.00001 0.00000 0.00000 0.00000 0.71602 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 -0.00016 0.00000 0.00000 0.00000 0.26363 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 H 1S 0.00000 0.00000 -0.00023 -0.00266 0.00000 72 2S 0.00000 0.00008 -0.00104 -0.00318 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00001 0.00006 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 76 7 H 1S 0.00000 0.00000 -0.00023 -0.00266 0.00000 77 2S 0.00000 0.00008 -0.00104 -0.00318 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00001 0.00006 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 81 8 H 1S 0.00000 0.00000 0.00000 0.00002 0.00000 82 2S 0.00000 0.00000 0.00004 0.00019 0.00000 83 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 9 H 1S 0.00000 0.00000 0.00000 0.00002 0.00000 87 2S 0.00000 0.00000 0.00004 0.00019 0.00000 88 3PX -0.00003 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 4PY 0.51088 62 4PZ 0.00000 0.69070 63 5PX 0.00000 0.00000 0.39116 64 5PY 0.13870 0.00000 0.00000 0.15039 65 5PZ 0.00000 0.24127 0.00000 0.00000 0.33799 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 H 1S -0.00053 0.00001 0.00000 -0.00446 0.00039 72 2S -0.00142 -0.00011 0.00000 -0.00403 -0.00020 73 3PX 0.00000 0.00000 0.00008 0.00000 0.00000 74 3PY 0.00007 0.00001 0.00000 0.00047 0.00011 75 3PZ 0.00001 -0.00001 0.00000 0.00008 -0.00020 76 7 H 1S -0.00053 0.00001 0.00000 -0.00446 0.00039 77 2S -0.00142 -0.00011 0.00000 -0.00403 -0.00020 78 3PX 0.00000 0.00000 0.00008 0.00000 0.00000 79 3PY 0.00007 0.00001 0.00000 0.00047 0.00011 80 3PZ 0.00001 -0.00001 0.00000 0.00008 -0.00020 81 8 H 1S 0.00000 0.00000 0.00000 0.00003 0.00015 82 2S 0.00006 0.00027 0.00000 0.00038 0.00177 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 9 H 1S 0.00000 0.00000 0.00000 0.00003 0.00015 87 2S 0.00006 0.00027 0.00000 0.00038 0.00177 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 6D 0 0.00092 67 6D+1 0.00000 0.00099 68 6D-1 0.00000 0.00000 0.00192 69 6D+2 0.00000 0.00000 0.00000 0.00039 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00063 71 6 H 1S 0.00003 0.00000 -0.00001 0.00007 0.00000 72 2S 0.00003 0.00000 -0.00001 0.00003 0.00000 73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 7 H 1S 0.00003 0.00000 -0.00001 0.00007 0.00000 77 2S 0.00003 0.00000 -0.00001 0.00003 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 6 H 1S 0.37936 72 2S 0.07631 0.03505 73 3PX 0.00000 0.00000 0.00055 74 3PY 0.00000 0.00000 0.00000 0.00233 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00085 76 7 H 1S 0.00000 -0.00004 0.00000 0.00000 0.00000 77 2S -0.00004 -0.00021 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 8 H 1S -0.00002 -0.00056 0.00000 0.00000 0.00000 82 2S -0.00037 -0.00094 0.00000 0.00001 -0.00007 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 85 3PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 86 9 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 87 2S -0.00001 -0.00006 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 7 H 1S 0.37936 77 2S 0.07631 0.03505 78 3PX 0.00000 0.00000 0.00055 79 3PY 0.00000 0.00000 0.00000 0.00233 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00085 81 8 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 82 2S -0.00001 -0.00006 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 9 H 1S -0.00002 -0.00056 0.00000 0.00000 0.00000 87 2S -0.00037 -0.00094 0.00000 0.00001 -0.00007 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 90 3PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 81 82 83 84 85 81 8 H 1S 0.37906 82 2S 0.08808 0.04765 83 3PX 0.00000 0.00000 0.00050 84 3PY 0.00000 0.00000 0.00000 0.00120 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00185 86 9 H 1S -0.00003 -0.00081 0.00000 0.00000 0.00000 87 2S -0.00081 -0.00179 0.00000 -0.00007 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 -0.00007 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 9 H 1S 0.37906 87 2S 0.08808 0.04765 88 3PX 0.00000 0.00000 0.00050 89 3PY 0.00000 0.00000 0.00000 0.00120 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00185 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.99853 0.99927 0.99927 0.00000 2 2S 0.67177 0.33589 0.33589 0.00000 3 3S 0.41734 0.20867 0.20867 0.00000 4 4PX 0.58416 0.29208 0.29208 0.00000 5 4PY 0.64565 0.32283 0.32283 0.00000 6 4PZ 0.71600 0.35800 0.35800 0.00000 7 5PX 0.42909 0.21454 0.21454 0.00000 8 5PY 0.11040 0.05520 0.05520 0.00000 9 5PZ 0.11321 0.05661 0.05661 0.00000 10 6D 0 0.02407 0.01203 0.01203 0.00000 11 6D+1 0.02391 0.01196 0.01196 0.00000 12 6D-1 0.05187 0.02593 0.02593 0.00000 13 6D+2 0.01519 0.00759 0.00759 0.00000 14 6D-2 0.01260 0.00630 0.00630 0.00000 15 2 C 1S 1.99853 0.99927 0.99927 0.00000 16 2S 0.67177 0.33589 0.33589 0.00000 17 3S 0.41734 0.20867 0.20867 0.00000 18 4PX 0.58416 0.29208 0.29208 0.00000 19 4PY 0.64565 0.32283 0.32283 0.00000 20 4PZ 0.71600 0.35800 0.35800 0.00000 21 5PX 0.42909 0.21454 0.21454 0.00000 22 5PY 0.11040 0.05520 0.05520 0.00000 23 5PZ 0.11321 0.05661 0.05661 0.00000 24 6D 0 0.02407 0.01203 0.01203 0.00000 25 6D+1 0.02391 0.01196 0.01196 0.00000 26 6D-1 0.05187 0.02593 0.02593 0.00000 27 6D+2 0.01519 0.00759 0.00759 0.00000 28 6D-2 0.01260 0.00630 0.00630 0.00000 29 3 C 1S 1.99865 0.99932 0.99932 0.00000 30 2S 0.65602 0.32801 0.32801 0.00000 31 3S 0.47592 0.23796 0.23796 0.00000 32 4PX 0.57546 0.28773 0.28773 0.00000 33 4PY 0.71726 0.35863 0.35863 0.00000 34 4PZ 0.73800 0.36900 0.36900 0.00000 35 5PX 0.47596 0.23798 0.23798 0.00000 36 5PY 0.20045 0.10023 0.10023 0.00000 37 5PZ 0.17562 0.08781 0.08781 0.00000 38 6D 0 0.01854 0.00927 0.00927 0.00000 39 6D+1 0.01257 0.00629 0.00629 0.00000 40 6D-1 0.02368 0.01184 0.01184 0.00000 41 6D+2 0.01047 0.00524 0.00524 0.00000 42 6D-2 0.01194 0.00597 0.00597 0.00000 43 4 C 1S 1.99865 0.99932 0.99932 0.00000 44 2S 0.65602 0.32801 0.32801 0.00000 45 3S 0.47592 0.23796 0.23796 0.00000 46 4PX 0.57546 0.28773 0.28773 0.00000 47 4PY 0.71726 0.35863 0.35863 0.00000 48 4PZ 0.73800 0.36900 0.36900 0.00000 49 5PX 0.47596 0.23798 0.23798 0.00000 50 5PY 0.20045 0.10023 0.10023 0.00000 51 5PZ 0.17562 0.08781 0.08781 0.00000 52 6D 0 0.01854 0.00927 0.00927 0.00000 53 6D+1 0.01257 0.00629 0.00629 0.00000 54 6D-1 0.02368 0.01184 0.01184 0.00000 55 6D+2 0.01047 0.00524 0.00524 0.00000 56 6D-2 0.01194 0.00597 0.00597 0.00000 57 5 O 1S 1.99890 0.99945 0.99945 0.00000 58 2S 0.84015 0.42007 0.42007 0.00000 59 3S 0.91692 0.45846 0.45846 0.00000 60 4PX 1.01527 0.50764 0.50764 0.00000 61 4PY 0.80501 0.40250 0.40250 0.00000 62 4PZ 1.00911 0.50456 0.50456 0.00000 63 5PX 0.69942 0.34971 0.34971 0.00000 64 5PY 0.41388 0.20694 0.20694 0.00000 65 5PZ 0.61597 0.30798 0.30798 0.00000 66 6D 0 0.00297 0.00149 0.00149 0.00000 67 6D+1 0.00266 0.00133 0.00133 0.00000 68 6D-1 0.01053 0.00526 0.00526 0.00000 69 6D+2 0.00270 0.00135 0.00135 0.00000 70 6D-2 0.00413 0.00206 0.00206 0.00000 71 6 H 1S 0.75575 0.37787 0.37787 0.00000 72 2S 0.16543 0.08272 0.08272 0.00000 73 3PX 0.00692 0.00346 0.00346 0.00000 74 3PY 0.01955 0.00977 0.00977 0.00000 75 3PZ 0.00737 0.00368 0.00368 0.00000 76 7 H 1S 0.75575 0.37787 0.37787 0.00000 77 2S 0.16543 0.08272 0.08272 0.00000 78 3PX 0.00692 0.00346 0.00346 0.00000 79 3PY 0.01955 0.00977 0.00977 0.00000 80 3PZ 0.00737 0.00368 0.00368 0.00000 81 8 H 1S 0.75503 0.37751 0.37751 0.00000 82 2S 0.18341 0.09171 0.09171 0.00000 83 3PX 0.00664 0.00332 0.00332 0.00000 84 3PY 0.01091 0.00546 0.00546 0.00000 85 3PZ 0.01584 0.00792 0.00792 0.00000 86 9 H 1S 0.75503 0.37751 0.37751 0.00000 87 2S 0.18341 0.09171 0.09171 0.00000 88 3PX 0.00664 0.00332 0.00332 0.00000 89 3PY 0.01091 0.00546 0.00546 0.00000 90 3PZ 0.01584 0.00792 0.00792 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.678289 -0.174265 0.617335 -0.082997 0.366651 0.433799 2 C -0.174265 4.678289 -0.082997 0.617335 0.366651 0.001491 3 C 0.617335 -0.082997 4.779424 0.482025 -0.067826 -0.036777 4 C -0.082997 0.617335 0.482025 4.779424 -0.067826 0.004680 5 O 0.366651 0.366651 -0.067826 -0.067826 7.767194 -0.016533 6 H 0.433799 0.001491 -0.036777 0.004680 -0.016533 0.570747 7 H 0.001491 0.433799 0.004680 -0.036777 -0.016533 -0.000288 8 H -0.033547 0.007043 0.428545 -0.033870 0.002923 -0.002027 9 H 0.007043 -0.033547 -0.033870 0.428545 0.002923 -0.000073 7 8 9 1 C 0.001491 -0.033547 0.007043 2 C 0.433799 0.007043 -0.033547 3 C 0.004680 0.428545 -0.033870 4 C -0.036777 -0.033870 0.428545 5 O -0.016533 0.002923 0.002923 6 H -0.000288 -0.002027 -0.000073 7 H 0.570747 -0.000073 -0.002027 8 H -0.000073 0.606420 -0.003581 9 H -0.002027 -0.003581 0.606420 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 C 0.186201 0.000000 2 C 0.186201 0.000000 3 C -0.090539 0.000000 4 C -0.090539 0.000000 5 O -0.337624 0.000000 6 H 0.044982 0.000000 7 H 0.044982 0.000000 8 H 0.028168 0.000000 9 H 0.028168 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 0.231184 0.000000 2 C 0.231184 0.000000 3 C -0.062372 0.000000 4 C -0.062372 0.000000 5 O -0.337624 0.000000 Electronic spatial extent (au): = 290.2046 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.7582 Tot= 0.7582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.1712 YY= -23.7374 ZZ= -28.1405 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1548 YY= 4.2789 ZZ= -0.1241 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.0411 XYY= 0.0000 XXY= 0.0000 XXZ= 3.4403 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.8096 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3021 YYYY= -159.9702 ZZZZ= -162.5041 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -40.6117 XXZZ= -35.6473 YYZZ= -46.8759 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.611082297788D+02 E-N=-8.576673314326D+02 KE= 2.284656585801D+02 Symmetry A1 KE= 1.434693081969D+02 Symmetry A2 KE= 2.265495639242D+00 Symmetry B1 KE= 6.170963952268D+00 Symmetry B2 KE= 7.655989079172D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -20.621977 29.199751 2 (B2)--O -11.289209 16.028058 3 (A1)--O -11.289163 16.027313 4 (A1)--O -11.232816 16.021505 5 (B2)--O -11.231873 16.029143 6 (A1)--O -1.457448 2.501448 7 (A1)--O -1.083487 1.746118 8 (B2)--O -1.003604 1.731317 9 (B2)--O -0.805061 1.617148 10 (A1)--O -0.779305 1.523710 11 (A1)--O -0.737216 1.253791 12 (B1)--O -0.628342 1.688850 13 (B2)--O -0.606445 1.558490 14 (B2)--O -0.574189 1.315789 15 (A1)--O -0.562201 1.764862 16 (A1)--O -0.536632 1.696157 17 (B1)--O -0.394413 1.396632 18 (A2)--O -0.317326 1.132748 19 (B1)--V 0.161645 1.436838 20 (A1)--V 0.202801 0.602822 21 (B2)--V 0.225995 0.567042 22 (A1)--V 0.233145 0.667888 23 (A2)--V 0.234653 1.185235 24 (B2)--V 0.240907 0.613237 25 (A1)--V 0.337983 1.454083 26 (B2)--V 0.367067 1.372587 27 (A1)--V 0.440079 1.170926 28 (B2)--V 0.503535 1.032389 29 (A1)--V 0.579655 1.417914 30 (B2)--V 0.602765 2.271009 31 (B1)--V 0.672087 1.790529 32 (A1)--V 0.694926 1.937772 33 (B2)--V 0.703370 2.001841 34 (A2)--V 0.717601 1.816572 35 (B2)--V 0.754380 2.206321 36 (B1)--V 0.762287 2.037553 37 (A1)--V 0.765107 2.386080 38 (A1)--V 0.791741 1.986068 39 (A2)--V 0.843863 2.257791 40 (B2)--V 0.884421 2.236758 41 (A1)--V 0.918791 2.618091 42 (A1)--V 0.954756 1.879381 43 (B2)--V 0.963411 2.424386 44 (B2)--V 1.059216 2.187428 45 (B1)--V 1.074333 1.835038 46 (A1)--V 1.135233 2.061878 47 (B2)--V 1.190489 2.404432 48 (A1)--V 1.190892 2.068567 49 (B1)--V 1.212942 2.145907 50 (B2)--V 1.258141 2.338706 51 (A2)--V 1.292164 1.950815 52 (A1)--V 1.299400 2.651296 53 (B1)--V 1.311643 3.194508 54 (A2)--V 1.364957 1.981288 55 (B1)--V 1.528349 2.228219 56 (A1)--V 1.543984 2.596798 57 (B2)--V 1.569162 2.416039 58 (B2)--V 1.596981 2.716918 59 (A1)--V 1.737715 2.469634 60 (B2)--V 1.743810 2.420435 61 (A2)--V 1.744390 2.258695 62 (A1)--V 1.772962 2.462998 63 (B1)--V 1.838439 2.443749 64 (A1)--V 1.872756 2.938560 65 (B1)--V 1.957419 2.571732 66 (B2)--V 1.986362 3.069098 67 (B2)--V 2.003662 3.278904 68 (A2)--V 2.048921 2.613212 69 (A1)--V 2.070332 3.460738 70 (A2)--V 2.135772 2.746910 71 (A1)--V 2.164143 3.265959 72 (B2)--V 2.188064 3.215384 73 (B1)--V 2.191490 2.727746 74 (A1)--V 2.227166 3.507851 75 (B2)--V 2.297772 3.713681 76 (A1)--V 2.379350 4.143148 77 (A2)--V 2.510705 3.100498 78 (B2)--V 2.540717 3.518251 79 (B2)--V 2.658643 3.861876 80 (A1)--V 2.671888 4.058788 81 (A1)--V 2.826795 4.712651 82 (B2)--V 2.941921 4.428199 83 (B2)--V 2.985377 4.689131 84 (A1)--V 3.001353 4.345656 85 (B1)--V 3.242173 4.491775 86 (A2)--V 3.285768 4.550251 87 (A1)--V 3.483825 5.201654 88 (B2)--V 3.695930 5.150183 89 (B2)--V 3.770002 5.478340 90 (A1)--V 3.834198 5.214281 Orbital energies and kinetic energies (beta): 1 2 1 (A1)--O -20.621977 29.199751 2 (B2)--O -11.289209 16.028058 3 (A1)--O -11.289163 16.027313 4 (A1)--O -11.232816 16.021505 5 (B2)--O -11.231873 16.029143 6 (A1)--O -1.457448 2.501448 7 (A1)--O -1.083487 1.746118 8 (B2)--O -1.003604 1.731317 9 (B2)--O -0.805061 1.617148 10 (A1)--O -0.779305 1.523710 11 (A1)--O -0.737216 1.253791 12 (B1)--O -0.628342 1.688850 13 (B2)--O -0.606445 1.558490 14 (B2)--O -0.574189 1.315789 15 (A1)--O -0.562201 1.764862 16 (A1)--O -0.536632 1.696157 17 (B1)--O -0.394413 1.396632 18 (A2)--O -0.317326 1.132748 19 (B1)--V 0.161645 1.436838 20 (A1)--V 0.202801 0.602822 21 (B2)--V 0.225995 0.567042 22 (A1)--V 0.233145 0.667888 23 (A2)--V 0.234653 1.185235 24 (B2)--V 0.240907 0.613237 25 (A1)--V 0.337983 1.454083 26 (B2)--V 0.367067 1.372587 27 (A1)--V 0.440079 1.170926 28 (B2)--V 0.503535 1.032389 29 (A1)--V 0.579655 1.417914 30 (B2)--V 0.602765 2.271009 31 (B1)--V 0.672087 1.790529 32 (A1)--V 0.694926 1.937772 33 (B2)--V 0.703370 2.001841 34 (A2)--V 0.717601 1.816572 35 (B2)--V 0.754380 2.206321 36 (B1)--V 0.762287 2.037553 37 (A1)--V 0.765107 2.386080 38 (A1)--V 0.791741 1.986068 39 (A2)--V 0.843863 2.257791 40 (B2)--V 0.884421 2.236758 41 (A1)--V 0.918791 2.618091 42 (A1)--V 0.954756 1.879381 43 (B2)--V 0.963411 2.424386 44 (B2)--V 1.059216 2.187428 45 (B1)--V 1.074333 1.835038 46 (A1)--V 1.135233 2.061878 47 (B2)--V 1.190489 2.404432 48 (A1)--V 1.190892 2.068567 49 (B1)--V 1.212942 2.145907 50 (B2)--V 1.258141 2.338706 51 (A2)--V 1.292164 1.950815 52 (A1)--V 1.299400 2.651296 53 (B1)--V 1.311643 3.194508 54 (A2)--V 1.364957 1.981288 55 (B1)--V 1.528349 2.228219 56 (A1)--V 1.543984 2.596798 57 (B2)--V 1.569162 2.416039 58 (B2)--V 1.596981 2.716918 59 (A1)--V 1.737715 2.469634 60 (B2)--V 1.743810 2.420435 61 (A2)--V 1.744390 2.258695 62 (A1)--V 1.772962 2.462998 63 (B1)--V 1.838439 2.443749 64 (A1)--V 1.872756 2.938560 65 (B1)--V 1.957419 2.571732 66 (B2)--V 1.986362 3.069098 67 (B2)--V 2.003662 3.278904 68 (A2)--V 2.048921 2.613212 69 (A1)--V 2.070332 3.460738 70 (A2)--V 2.135772 2.746910 71 (A1)--V 2.164143 3.265959 72 (B2)--V 2.188064 3.215384 73 (B1)--V 2.191490 2.727746 74 (A1)--V 2.227166 3.507851 75 (B2)--V 2.297772 3.713681 76 (A1)--V 2.379350 4.143148 77 (A2)--V 2.510705 3.100498 78 (B2)--V 2.540717 3.518251 79 (B2)--V 2.658643 3.861876 80 (A1)--V 2.671888 4.058788 81 (A1)--V 2.826795 4.712651 82 (B2)--V 2.941921 4.428199 83 (B2)--V 2.985377 4.689131 84 (A1)--V 3.001353 4.345656 85 (B1)--V 3.242173 4.491775 86 (A2)--V 3.285768 4.550251 87 (A1)--V 3.483825 5.201654 88 (B2)--V 3.695930 5.150183 89 (B2)--V 3.770002 5.478340 90 (A1)--V 3.834198 5.214281 Total kinetic energy from orbitals= 2.284656585801D+02 Leave Link 601 at Tue Nov 3 16:11:17 2020, MaxMem= 33554432 cpu: 12.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-3\SP\UMP5-FC\CC-pVDZ\C4H4O1\LOOS\03-Nov-2020\0\\#p MP5/cc-pvdz pop=full unit=au\\furan\\0,1\C,0,0.,1.0920409175,-0.31777 75285\C,0,0.,-1.0920409175,-0.3177775285\C,0,0.,0.7162338269,0.9860498 448\C,0,0.,-0.7162338269,0.9860498448\O,0,0.,0.,-1.1321499358\H,0,0.,2 .0444088711,-0.8136930126\H,0,0.,-2.0444088711,-0.8136930126\H,0,0.,1. 3714621632,1.8371342014\H,0,0.,-1.3714621632,1.8371342014\\Version=ES6 4L-G09RevD.01\State=1-A1\HF=-228.6433126\MP2=-229.3507629\MP3=-229.371 1328\MP4D=-229.3888571\MP4DQ=-229.3716435\MP4SDTQ=-229.4099405\MP5=-22 9.4032058\PUHF=-228.6433126\PMP2-0=-229.3507629\PMP3-0=-229.3711328\S2 =0.\S2-1=0.\S2A=0.\RMSD=9.428e-09\PG=C02V [C2(O1),SGV(C4H4)]\\@ TO DRY ONE'S EYES AND LAUGH AT A FALL AND BAFFLED, GET UP AND BEGIN AGAIN. R. BROWNING Job cpu time: 0 days 3 hours 33 minutes 57.9 seconds. File lengths (MBytes): RWF= 31349 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 3 16:11:18 2020.