Entering Gaussian System, Link 0=g09 Input=CH2_3B1.inp Output=CH2_3B1.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-189619.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 189620. 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 26-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVTZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Tue Mar 26 17:02:18 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 C H 1 RCH H 1 RCH 2 HCH Variables: RCH 1.08097 HCH 133.83742 NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 IAtWgt= 12 1 1 AtmWgt= 12.0000000 1.0078250 1.0078250 NucSpn= 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 Leave Link 101 at Tue Mar 26 17:02:18 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.080973 3 1 0 0.779715 0.000000 -0.748698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.080973 0.000000 3 H 1.080973 1.988882 0.000000 Stoichiometry CH2(3) Framework group C2V[C2(C),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.105945 2 1 0 0.000000 0.994441 -0.317836 3 1 0 0.000000 -0.994441 -0.317836 --------------------------------------------------------------------- Rotational constants (GHZ): 1630.6118313 253.5385344 219.4214121 Leave Link 202 at Tue Mar 26 17:02:18 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 3 primitive shells out of 42 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.200207624013 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.200207624013 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.200207624013 0.9059000000D+00 0.1000000000D+01 Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.200207624013 0.1285000000D+00 0.1000000000D+01 Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.200207624013 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.200207624013 0.3827000000D+00 0.1000000000D+01 Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.200207624013 0.1209000000D+00 0.1000000000D+01 Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.200207624013 0.1097000000D+01 0.1000000000D+01 Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.200207624013 0.3180000000D+00 0.1000000000D+01 Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.200207624013 0.7610000000D+00 0.1000000000D+01 Atom H2 Shell 11 S 3 bf 31 - 31 0.000000000000 1.879221228374 -0.600622872038 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H2 Shell 12 S 1 bf 32 - 32 0.000000000000 1.879221228374 -0.600622872038 0.3258000000D+00 0.1000000000D+01 Atom H2 Shell 13 S 1 bf 33 - 33 0.000000000000 1.879221228374 -0.600622872038 0.1027000000D+00 0.1000000000D+01 Atom H2 Shell 14 P 1 bf 34 - 36 0.000000000000 1.879221228374 -0.600622872038 0.1407000000D+01 0.1000000000D+01 Atom H2 Shell 15 P 1 bf 37 - 39 0.000000000000 1.879221228374 -0.600622872038 0.3880000000D+00 0.1000000000D+01 Atom H2 Shell 16 D 1 bf 40 - 44 0.000000000000 1.879221228374 -0.600622872038 0.1057000000D+01 0.1000000000D+01 Atom H3 Shell 17 S 3 bf 45 - 45 0.000000000000 -1.879221228374 -0.600622872038 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H3 Shell 18 S 1 bf 46 - 46 0.000000000000 -1.879221228374 -0.600622872038 0.3258000000D+00 0.1000000000D+01 Atom H3 Shell 19 S 1 bf 47 - 47 0.000000000000 -1.879221228374 -0.600622872038 0.1027000000D+00 0.1000000000D+01 Atom H3 Shell 20 P 1 bf 48 - 50 0.000000000000 -1.879221228374 -0.600622872038 0.1407000000D+01 0.1000000000D+01 Atom H3 Shell 21 P 1 bf 51 - 53 0.000000000000 -1.879221228374 -0.600622872038 0.3880000000D+00 0.1000000000D+01 Atom H3 Shell 22 D 1 bf 54 - 58 0.000000000000 -1.879221228374 -0.600622872038 0.1057000000D+01 0.1000000000D+01 There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 58 basis functions, 86 primitive gaussians, 65 cartesian basis functions 5 alpha electrons 3 beta electrons nuclear repulsion energy 6.1405196942 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Tue Mar 26 17:02:18 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 58 RedAO= T EigKep= 2.58D-03 NBF= 23 7 11 17 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 11 17 Leave Link 302 at Tue Mar 26 17:02:18 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 26 17:02:19 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+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= -38.8878610935650 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (A1) The electronic state of the initial guess is 3-B1. Leave Link 401 at Tue Mar 26 17:02:19 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3462489. IVT= 32227 IEndB= 32227 NGot= 33554432 MDV= 32763450 LenX= 32763450 LenY= 32758784 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= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -38.8991656472091 DIIS: error= 3.34D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -38.8991656472091 IErMin= 1 ErrMin= 3.34D-02 ErrMax= 3.34D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-02 BMatP= 7.05D-02 IDIUse=3 WtCom= 6.66D-01 WtEn= 3.34D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.235 Goal= None Shift= 0.000 GapD= 0.235 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.54D-03 MaxDP=5.44D-02 OVMax= 8.02D-02 Cycle 2 Pass 1 IDiag 1: E= -38.9143058197741 Delta-E= -0.015140172565 Rises=F Damp=T DIIS: error= 1.83D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -38.9143058197741 IErMin= 2 ErrMin= 1.83D-02 ErrMax= 1.83D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-02 BMatP= 7.05D-02 IDIUse=3 WtCom= 8.17D-01 WtEn= 1.83D-01 Coeff-Com: -0.688D+00 0.169D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.562D+00 0.156D+01 Gap= 0.242 Goal= None Shift= 0.000 RMSDP=2.12D-03 MaxDP=5.16D-02 DE=-1.51D-02 OVMax= 7.13D-02 Cycle 3 Pass 1 IDiag 1: E= -38.9299910742801 Delta-E= -0.015685254506 Rises=F Damp=F DIIS: error= 7.49D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -38.9299910742801 IErMin= 3 ErrMin= 7.49D-03 ErrMax= 7.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-03 BMatP= 1.64D-02 IDIUse=3 WtCom= 9.25D-01 WtEn= 7.49D-02 Coeff-Com: -0.285D+00 0.503D+00 0.782D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.264D+00 0.465D+00 0.798D+00 Gap= 0.233 Goal= None Shift= 0.000 RMSDP=1.65D-03 MaxDP=4.53D-02 DE=-1.57D-02 OVMax= 3.93D-02 Cycle 4 Pass 1 IDiag 1: E= -38.9318595667028 Delta-E= -0.001868492423 Rises=F Damp=F DIIS: error= 2.56D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -38.9318595667028 IErMin= 4 ErrMin= 2.56D-03 ErrMax= 2.56D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-05 BMatP= 1.29D-03 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.56D-02 Coeff-Com: -0.182D-01 0.251D-01-0.241D-01 0.102D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.178D-01 0.245D-01-0.235D-01 0.102D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=3.72D-04 MaxDP=1.21D-02 DE=-1.87D-03 OVMax= 8.40D-03 Cycle 5 Pass 1 IDiag 1: E= -38.9320126996423 Delta-E= -0.000153132940 Rises=F Damp=F DIIS: error= 7.27D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -38.9320126996423 IErMin= 5 ErrMin= 7.27D-04 ErrMax= 7.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.51D-06 BMatP= 6.48D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.27D-03 Coeff-Com: 0.249D-01-0.447D-01-0.766D-01-0.871D-01 0.118D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.248D-01-0.444D-01-0.760D-01-0.865D-01 0.118D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=2.54D-04 MaxDP=7.24D-03 DE=-1.53D-04 OVMax= 5.68D-03 Cycle 6 Pass 1 IDiag 1: E= -38.9320379728582 Delta-E= -0.000025273216 Rises=F Damp=F DIIS: error= 1.77D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -38.9320379728582 IErMin= 6 ErrMin= 1.77D-04 ErrMax= 1.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-07 BMatP= 6.51D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.77D-03 Coeff-Com: -0.227D-02 0.297D-02 0.237D-01-0.837D-01 0.113D+00 0.947D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.226D-02 0.297D-02 0.236D-01-0.835D-01 0.112D+00 0.947D+00 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=1.02D-04 MaxDP=3.44D-03 DE=-2.53D-05 OVMax= 1.58D-03 Cycle 7 Pass 1 IDiag 1: E= -38.9320396303339 Delta-E= -0.000001657476 Rises=F Damp=F DIIS: error= 5.88D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -38.9320396303339 IErMin= 7 ErrMin= 5.88D-05 ErrMax= 5.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-08 BMatP= 7.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.284D-02-0.502D-02-0.893D-02 0.127D-01-0.599D-01-0.102D+00 Coeff-Com: 0.116D+01 Coeff: 0.284D-02-0.502D-02-0.893D-02 0.127D-01-0.599D-01-0.102D+00 Coeff: 0.116D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=1.75D-05 MaxDP=4.60D-04 DE=-1.66D-06 OVMax= 4.92D-04 Cycle 8 Pass 1 IDiag 1: E= -38.9320397904166 Delta-E= -0.000000160083 Rises=F Damp=F DIIS: error= 2.32D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -38.9320397904166 IErMin= 8 ErrMin= 2.32D-05 ErrMax= 2.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-09 BMatP= 4.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.977D-03-0.173D-02-0.247D-02 0.882D-02 0.375D-02-0.634D-01 Coeff-Com: 0.148D+00 0.906D+00 Coeff: 0.977D-03-0.173D-02-0.247D-02 0.882D-02 0.375D-02-0.634D-01 Coeff: 0.148D+00 0.906D+00 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=3.62D-06 MaxDP=1.09D-04 DE=-1.60D-07 OVMax= 9.25D-05 Cycle 9 Pass 1 IDiag 1: E= -38.9320398018910 Delta-E= -0.000000011474 Rises=F Damp=F DIIS: error= 7.71D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -38.9320398018910 IErMin= 9 ErrMin= 7.71D-06 ErrMax= 7.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.66D-10 BMatP= 8.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-03-0.241D-03-0.146D-05 0.951D-03 0.173D-02-0.128D-01 Coeff-Com: -0.467D-01-0.128D+00 0.118D+01 Coeff: 0.126D-03-0.241D-03-0.146D-05 0.951D-03 0.173D-02-0.128D-01 Coeff: -0.467D-01-0.128D+00 0.118D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=3.34D-05 DE=-1.15D-08 OVMax= 2.75D-05 Cycle 10 Pass 1 IDiag 1: E= -38.9320398030258 Delta-E= -0.000000001135 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -38.9320398030258 IErMin=10 ErrMin= 1.18D-06 ErrMax= 1.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-11 BMatP= 7.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.415D-04-0.722D-04-0.164D-03 0.126D-03-0.330D-04 0.509D-03 Coeff-Com: 0.166D-01-0.216D-02-0.219D+00 0.120D+01 Coeff: 0.415D-04-0.722D-04-0.164D-03 0.126D-03-0.330D-04 0.509D-03 Coeff: 0.166D-01-0.216D-02-0.219D+00 0.120D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=1.66D-07 MaxDP=4.80D-06 DE=-1.13D-09 OVMax= 3.85D-06 Cycle 11 Pass 1 IDiag 1: E= -38.9320398030585 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 3.09D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -38.9320398030585 IErMin=11 ErrMin= 3.09D-07 ErrMax= 3.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-12 BMatP= 1.92D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.536D-05-0.968D-05-0.984D-05 0.742D-04-0.223D-04-0.469D-03 Coeff-Com: 0.665D-03 0.668D-02-0.243D-01-0.138D+00 0.116D+01 Coeff: 0.536D-05-0.968D-05-0.984D-05 0.742D-04-0.223D-04-0.469D-03 Coeff: 0.665D-03 0.668D-02-0.243D-01-0.138D+00 0.116D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=4.23D-08 MaxDP=1.22D-06 DE=-3.27D-11 OVMax= 1.22D-06 Cycle 12 Pass 1 IDiag 1: E= -38.9320398030605 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.88D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -38.9320398030605 IErMin=12 ErrMin= 3.88D-08 ErrMax= 3.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-14 BMatP= 1.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-05-0.195D-05-0.179D-05 0.833D-05 0.334D-05-0.649D-04 Coeff-Com: -0.841D-04 0.130D-03 0.498D-02-0.343D-02-0.187D+00 0.119D+01 Coeff: 0.108D-05-0.195D-05-0.179D-05 0.833D-05 0.334D-05-0.649D-04 Coeff: -0.841D-04 0.130D-03 0.498D-02-0.343D-02-0.187D+00 0.119D+01 Gap= 0.234 Goal= None Shift= 0.000 RMSDP=4.78D-09 MaxDP=1.39D-07 DE=-2.06D-12 OVMax= 1.43D-07 SCF Done: E(ROHF) = -38.9320398031 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0012 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 = 0.000000000000E+00 KE= 3.888380732146D+01 PE=-1.027659310098D+02 EE= 1.880956419107D+01 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 Leave Link 502 at Tue Mar 26 17:02:21 2019, MaxMem= 33554432 cpu: 0.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+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 1.83D-04 Largest core mixing into a valence orbital is 2.09D-05 Largest valence mixing into a core orbital is 2.29D-04 Largest core mixing into a valence orbital is 5.19D-05 Range of M.O.s used for correlation: 2 58 NBasis= 58 NAE= 5 NBE= 3 NFC= 1 NFV= 0 NROrb= 57 NOA= 4 NOB= 2 NVA= 53 NVB= 55 **** Warning!!: The largest alpha MO coefficient is 0.10268935D+02 **** Warning!!: The largest beta MO coefficient is 0.10263073D+02 Singles contribution to E2= -0.2982688167D-02 Leave Link 801 at Tue Mar 26 17:02:22 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 4 LenV= 33270553 LASXX= 88542 LTotXX= 88542 LenRXX= 183223 LTotAB= 94681 MaxLAS= 346788 LenRXY= 0 NonZer= 271765 LenScr= 786432 LnRSAI= 346788 LnScr1= 917504 LExtra= 0 Total= 2233947 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 4. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 2 LenV= 33270553 LASXX= 46128 LTotXX= 46128 LenRXX= 88695 LTotAB= 42567 MaxLAS= 173394 LenRXY= 0 NonZer= 134823 LenScr= 720896 LnRSAI= 173394 LnScr1= 720896 LExtra= 0 Total= 1703881 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 2. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.8169026479D-02 E2= -0.2406452660D-01 alpha-beta T2 = 0.2864375430D-01 E2= -0.9392791577D-01 beta-beta T2 = 0.7581627989D-03 E2= -0.2275887858D-02 ANorm= 0.1019618893D+01 E2 = -0.1232510184D+00 EUMP2 = -0.39055290821456D+02 (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 E(PUHF)= -0.38932039803D+02 E(PMP2)= -0.39055290821D+02 Leave Link 804 at Tue Mar 26 17:02:23 2019, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 1 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3411002. 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= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. MP4(R+Q)= 0.18913627D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.7451422D-02 conv= 1.00D-05. RLE energy= -0.1209436346 E3= -0.16563335D-01 EROMP3= -0.39071854157D+02 E4(SDQ)= -0.19606060D-02 ROMP4(SDQ)= -0.39073814763D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.12089666 E(Corr)= -39.052936464 NORM(A)= 0.10187162D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.2495477D-01 conv= 1.00D-05. RLE energy= -0.1231673499 DE(Corr)= -0.13713832 E(CORR)= -39.069178120 Delta=-1.62D-02 NORM(A)= 0.10195457D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.1255457D-01 conv= 1.00D-05. RLE energy= -0.1334523343 DE(Corr)= -0.13762069 E(CORR)= -39.069660496 Delta=-4.82D-04 NORM(A)= 0.10240760D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 5.3194915D-02 conv= 1.00D-05. RLE energy= -0.1432007098 DE(Corr)= -0.14004756 E(CORR)= -39.072087364 Delta=-2.43D-03 NORM(A)= 0.10295853D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 6.9340171D-03 conv= 1.00D-05. RLE energy= -0.1444947584 DE(Corr)= -0.14247392 E(CORR)= -39.074513719 Delta=-2.43D-03 NORM(A)= 0.10304800D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.3051105D-02 conv= 1.00D-05. RLE energy= -0.1422628631 DE(Corr)= -0.14279885 E(CORR)= -39.074838655 Delta=-3.25D-04 NORM(A)= 0.10291517D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 3.6888304D-04 conv= 1.00D-05. RLE energy= -0.1422870637 DE(Corr)= -0.14227583 E(CORR)= -39.074315630 Delta= 5.23D-04 NORM(A)= 0.10291710D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.1969070D-04 conv= 1.00D-05. RLE energy= -0.1422815854 DE(Corr)= -0.14228216 E(CORR)= -39.074321959 Delta=-6.33D-06 NORM(A)= 0.10291674D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 4.0838979D-05 conv= 1.00D-05. RLE energy= -0.1422809178 DE(Corr)= -0.14228105 E(CORR)= -39.074320857 Delta= 1.10D-06 NORM(A)= 0.10291668D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.5722995D-05 conv= 1.00D-05. RLE energy= -0.1422808383 DE(Corr)= -0.14228086 E(CORR)= -39.074320664 Delta= 1.93D-07 NORM(A)= 0.10291666D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 5.0337039D-06 conv= 1.00D-05. RLE energy= -0.1422808950 DE(Corr)= -0.14228084 E(CORR)= -39.074320641 Delta= 2.34D-08 NORM(A)= 0.10291668D+01 CI/CC converged in 11 iterations to DelEn= 2.34D-08 Conv= 1.00D-07 ErrA1= 5.03D-06 Conv= 1.00D-05 Largest amplitude= 3.43D-02 Time for triples= 32.78 seconds. T4(CCSD)= -0.35055089D-02 T5(CCSD)= 0.35621352D-04 CCSD(T)= -0.39077790529D+02 Discarding MO integrals. Leave Link 913 at Tue Mar 26 17:10:29 2019, MaxMem= 33554432 cpu: 36.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (A1) The electronic state is 3-B1. Alpha occ. eigenvalues -- -11.26620 -0.94059 -0.62421 -0.44740 -0.40193 Alpha virt. eigenvalues -- 0.15704 0.20903 0.38553 0.41188 0.43515 Alpha virt. eigenvalues -- 0.44805 0.60508 0.66921 0.70985 0.78746 Alpha virt. eigenvalues -- 0.79476 0.97793 1.06399 1.14390 1.23292 Alpha virt. eigenvalues -- 1.31804 1.39946 1.50620 1.81384 2.32806 Alpha virt. eigenvalues -- 2.34667 2.37260 2.44678 2.81180 2.87626 Alpha virt. eigenvalues -- 2.87764 2.89952 3.06480 3.08773 3.13963 Alpha virt. eigenvalues -- 3.20899 3.23188 3.28035 3.35368 3.56527 Alpha virt. eigenvalues -- 3.62807 3.79653 3.89612 3.95926 3.98109 Alpha virt. eigenvalues -- 4.14734 4.19881 4.21706 4.26824 4.83622 Alpha virt. eigenvalues -- 5.10499 5.18480 5.25938 5.40548 5.51692 Alpha virt. eigenvalues -- 5.83342 6.01738 11.37104 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -11.26620 -0.94059 -0.62421 -0.44740 -0.40193 1 1 C 1S 0.97888 -0.17399 0.00000 -0.08047 0.00000 2 2S -0.00914 0.42997 0.00000 0.23514 0.00000 3 3S 0.04105 0.09512 0.00000 0.06132 0.00000 4 4S 0.00296 0.20983 0.00000 0.26703 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.32916 6 5PY 0.00000 0.00000 0.24199 0.00000 0.00000 7 5PZ -0.00044 -0.06992 0.00000 0.29733 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.47020 9 6PY 0.00000 0.00000 0.28504 0.00000 0.00000 10 6PZ -0.00045 -0.09285 0.00000 0.42810 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.37639 12 7PY 0.00000 0.00000 0.11679 0.00000 0.00000 13 7PZ -0.00048 -0.04403 0.00000 0.29034 0.00000 14 8D 0 -0.00023 -0.00517 0.00000 0.00817 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00415 16 8D-1 0.00000 0.00000 -0.01512 0.00000 0.00000 17 8D+2 -0.00051 -0.01478 0.00000 0.01102 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00024 -0.00873 0.00000 0.01502 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00697 21 9D-1 0.00000 0.00000 -0.01785 0.00000 0.00000 22 9D+2 0.00033 -0.02204 0.00000 0.02591 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00019 0.00311 0.00000 0.00102 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00064 26 10F-1 0.00000 0.00000 -0.00072 0.00000 0.00000 27 10F+2 0.00030 0.00481 0.00000 0.00112 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00161 30 10F-3 0.00000 0.00000 -0.00272 0.00000 0.00000 31 2 H 1S 0.00015 0.11387 0.14728 -0.04842 0.00000 32 2S 0.00066 0.13484 0.22966 -0.08392 0.00000 33 3S -0.00069 0.02809 0.07904 -0.05819 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00875 35 4PY 0.00022 -0.01045 -0.01163 0.00470 0.00000 36 4PZ -0.00012 0.00346 0.00663 0.00540 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.02047 38 5PY -0.00003 -0.00612 -0.01371 0.00067 0.00000 39 5PZ 0.00027 -0.00202 0.00889 0.01552 0.00000 40 6D 0 0.00011 -0.00065 -0.00062 0.00176 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00133 42 6D-1 0.00011 -0.00065 -0.00307 -0.00211 0.00000 43 6D+2 0.00017 -0.00136 -0.00275 0.00110 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00355 45 3 H 1S 0.00015 0.11387 -0.14728 -0.04842 0.00000 46 2S 0.00066 0.13484 -0.22966 -0.08392 0.00000 47 3S -0.00069 0.02809 -0.07904 -0.05819 0.00000 48 4PX 0.00000 0.00000 0.00000 0.00000 0.00875 49 4PY -0.00022 0.01045 -0.01163 -0.00470 0.00000 50 4PZ -0.00012 0.00346 -0.00663 0.00540 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 0.02047 52 5PY 0.00003 0.00612 -0.01371 -0.00067 0.00000 53 5PZ 0.00027 -0.00202 -0.00889 0.01552 0.00000 54 6D 0 0.00011 -0.00065 0.00062 0.00176 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00133 56 6D-1 -0.00011 0.00065 -0.00307 0.00211 0.00000 57 6D+2 0.00017 -0.00136 0.00275 0.00110 0.00000 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00355 6 7 8 9 10 (A1)--V (B2)--V (A1)--V (B2)--V (B1)--V Eigenvalues -- 0.15704 0.20903 0.38553 0.41188 0.43515 1 1 C 1S -0.07374 0.00000 -0.00703 0.00000 0.00000 2 2S 0.23802 0.00000 0.08318 0.00000 0.00000 3 3S 0.05482 0.00000 -0.03181 0.00000 0.00000 4 4S 2.66431 0.00000 2.31135 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.20957 6 5PY 0.00000 -0.13529 0.00000 -0.08155 0.00000 7 5PZ -0.05987 0.00000 0.05245 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.82398 9 6PY 0.00000 -0.38323 0.00000 0.79136 0.00000 10 6PZ -0.16954 0.00000 0.05436 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 1.30127 12 7PY 0.00000 -1.87689 0.00000 3.23989 0.00000 13 7PZ -0.65792 0.00000 -1.15414 0.00000 0.00000 14 8D 0 0.00061 0.00000 0.00665 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00435 16 8D-1 0.00000 -0.00469 0.00000 0.00315 0.00000 17 8D+2 0.00279 0.00000 0.01579 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.04634 0.00000 -0.12391 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.04015 21 9D-1 0.00000 0.15419 0.00000 -0.55646 0.00000 22 9D+2 -0.14383 0.00000 -0.29796 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00590 0.00000 0.03311 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00087 26 10F-1 0.00000 -0.00140 0.00000 0.00776 0.00000 27 10F+2 0.00956 0.00000 0.04612 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 -0.01078 30 10F-3 0.00000 0.00843 0.00000 -0.07069 0.00000 31 2 H 1S -0.02009 -0.00248 -0.06451 -0.01436 0.00000 32 2S -0.20795 0.13639 -1.38603 -1.86180 0.00000 33 3S -1.73000 2.51704 -0.23761 -1.43387 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.01196 35 4PY -0.02087 0.01671 0.02302 0.02701 0.00000 36 4PZ 0.00236 -0.01390 -0.00770 -0.01387 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 -0.10689 38 5PY 0.16784 -0.17161 0.14562 0.51226 0.00000 39 5PZ -0.06805 0.06598 -0.15954 -0.05539 0.00000 40 6D 0 0.00064 -0.00615 0.00279 0.01947 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00047 42 6D-1 0.00587 -0.00358 0.01372 0.02282 0.00000 43 6D+2 0.00719 -0.00728 0.01361 0.03377 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00051 45 3 H 1S -0.02009 0.00248 -0.06451 0.01436 0.00000 46 2S -0.20795 -0.13639 -1.38603 1.86180 0.00000 47 3S -1.73000 -2.51704 -0.23761 1.43387 0.00000 48 4PX 0.00000 0.00000 0.00000 0.00000 0.01196 49 4PY 0.02087 0.01671 -0.02302 0.02701 0.00000 50 4PZ 0.00236 0.01390 -0.00770 0.01387 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 -0.10689 52 5PY -0.16784 -0.17161 -0.14562 0.51226 0.00000 53 5PZ -0.06805 -0.06598 -0.15954 0.05539 0.00000 54 6D 0 0.00064 0.00615 0.00279 -0.01947 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00047 56 6D-1 -0.00587 -0.00358 -0.01372 0.02282 0.00000 57 6D+2 0.00719 0.00728 0.01361 -0.03377 0.00000 58 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00051 11 12 13 14 15 (A1)--V (A1)--V (B2)--V (A2)--V (A1)--V Eigenvalues -- 0.44805 0.60508 0.66921 0.70985 0.78746 1 1 C 1S 0.03498 0.14181 0.00000 0.00000 0.00244 2 2S -0.15223 -0.29685 0.00000 0.00000 0.03988 3 3S -0.06506 -0.13772 0.00000 0.00000 0.01839 4 4S 2.16373 5.81681 0.00000 0.00000 -0.53046 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 -0.31536 0.00000 0.00000 7 5PZ -0.18282 0.13560 0.00000 0.00000 0.03506 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.43080 0.00000 0.00000 10 6PZ -0.98463 -0.37920 0.00000 0.00000 0.19479 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 2.54627 0.00000 0.00000 13 7PZ 0.75680 -1.11412 0.00000 0.00000 0.25506 14 8D 0 0.00182 -0.01577 0.00000 0.00000 -0.01692 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 -0.03370 0.00000 0.00000 17 8D+2 -0.01459 -0.04614 0.00000 0.00000 0.01844 18 8D-2 0.00000 0.00000 0.00000 0.00047 0.00000 19 9D 0 -0.18756 -0.39786 0.00000 0.00000 0.75985 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 -0.78477 0.00000 0.00000 22 9D+2 -0.32078 -0.99914 0.00000 0.00000 -0.27558 23 9D-2 0.00000 0.00000 0.00000 0.43862 0.00000 24 10F 0 0.03044 0.05749 0.00000 0.00000 -0.01093 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 -0.00492 0.00000 0.00000 27 10F+2 0.03973 0.08221 0.00000 0.00000 -0.01325 28 10F-2 0.00000 0.00000 0.00000 0.01557 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 -0.05383 0.00000 0.00000 31 2 H 1S -0.02312 0.09611 0.07779 0.00000 0.00519 32 2S -0.97340 -1.33636 -0.61412 0.00000 0.24241 33 3S -0.28903 -2.03724 -2.25688 0.00000 0.10784 34 4PX 0.00000 0.00000 0.00000 -0.04083 0.00000 35 4PY 0.02449 0.00124 0.00164 0.00000 0.00488 36 4PZ 0.00970 0.00333 0.00639 0.00000 0.02951 37 5PX 0.00000 0.00000 0.00000 0.47283 0.00000 38 5PY 0.18426 0.90389 0.74195 0.00000 -0.13332 39 5PZ -0.29043 -0.44529 -0.38180 0.00000 -0.28011 40 6D 0 0.00930 0.01362 0.01720 0.00000 0.00126 41 6D+1 0.00000 0.00000 0.00000 -0.00330 0.00000 42 6D-1 0.02133 0.03653 0.02680 0.00000 -0.01020 43 6D+2 0.02341 0.04587 0.03306 0.00000 -0.00284 44 6D-2 0.00000 0.00000 0.00000 0.00575 0.00000 45 3 H 1S -0.02312 0.09611 -0.07779 0.00000 0.00519 46 2S -0.97340 -1.33636 0.61412 0.00000 0.24241 47 3S -0.28903 -2.03724 2.25688 0.00000 0.10784 48 4PX 0.00000 0.00000 0.00000 0.04083 0.00000 49 4PY -0.02449 -0.00124 0.00164 0.00000 -0.00488 50 4PZ 0.00970 0.00333 -0.00639 0.00000 0.02951 51 5PX 0.00000 0.00000 0.00000 -0.47283 0.00000 52 5PY -0.18426 -0.90389 0.74195 0.00000 0.13332 53 5PZ -0.29043 -0.44529 0.38180 0.00000 -0.28011 54 6D 0 0.00930 0.01362 -0.01720 0.00000 0.00126 55 6D+1 0.00000 0.00000 0.00000 0.00330 0.00000 56 6D-1 -0.02133 -0.03653 0.02680 0.00000 0.01020 57 6D+2 0.02341 0.04587 -0.03306 0.00000 -0.00284 58 6D-2 0.00000 0.00000 0.00000 0.00575 0.00000 16 17 18 19 20 (B1)--V (B2)--V (A1)--V (B1)--V (B2)--V Eigenvalues -- 0.79476 0.97793 1.06399 1.14390 1.23292 1 1 C 1S 0.00000 0.00000 -0.00792 0.00000 0.00000 2 2S 0.00000 0.00000 0.04664 0.00000 0.00000 3 3S 0.00000 0.00000 -0.08211 0.00000 0.00000 4 4S 0.00000 0.00000 1.92301 0.00000 0.00000 5 5PX 0.02748 0.00000 0.00000 -0.09339 0.00000 6 5PY 0.00000 0.07074 0.00000 0.00000 -0.06433 7 5PZ 0.00000 0.00000 -0.06553 0.00000 0.00000 8 6PX 0.13391 0.00000 0.00000 -0.53724 0.00000 9 6PY 0.00000 0.15838 0.00000 0.00000 -1.85388 10 6PZ 0.00000 0.00000 -0.49265 0.00000 0.00000 11 7PX 0.13474 0.00000 0.00000 -0.55264 0.00000 12 7PY 0.00000 1.43418 0.00000 0.00000 -1.69692 13 7PZ 0.00000 0.00000 -0.77926 0.00000 0.00000 14 8D 0 0.00000 0.00000 -0.01536 0.00000 0.00000 15 8D+1 -0.02470 0.00000 0.00000 -0.02264 0.00000 16 8D-1 0.00000 -0.00103 0.00000 0.00000 0.01811 17 8D+2 0.00000 0.00000 0.01131 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.10430 0.00000 0.00000 20 9D+1 0.85469 0.00000 0.00000 0.77237 0.00000 21 9D-1 0.00000 -0.16307 0.00000 0.00000 2.44270 22 9D+2 0.00000 0.00000 -1.21557 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.04896 0.00000 0.00000 25 10F+1 -0.00410 0.00000 0.00000 0.00490 0.00000 26 10F-1 0.00000 -0.07580 0.00000 0.00000 -0.08188 27 10F+2 0.00000 0.00000 0.08056 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 -0.00937 0.00000 0.00000 0.08303 0.00000 30 10F-3 0.00000 -0.04674 0.00000 0.00000 0.06957 31 2 H 1S 0.00000 -0.01248 0.01027 0.00000 -0.08964 32 2S 0.00000 -0.71427 -1.47574 0.00000 2.87427 33 3S 0.00000 -0.45984 -0.16719 0.00000 0.42227 34 4PX 0.02531 0.00000 0.00000 -0.07013 0.00000 35 4PY 0.00000 0.04939 0.04258 0.00000 -0.02771 36 4PZ 0.00000 0.03161 -0.05776 0.00000 0.06126 37 5PX -0.28113 0.00000 0.00000 1.09816 0.00000 38 5PY 0.00000 -0.53752 0.13148 0.00000 -0.95302 39 5PZ 0.00000 -0.64850 0.50187 0.00000 -0.55127 40 6D 0 0.00000 -0.01968 0.01233 0.00000 -0.04965 41 6D+1 0.00110 0.00000 0.00000 0.02489 0.00000 42 6D-1 0.00000 0.02049 0.00529 0.00000 0.01449 43 6D+2 0.00000 -0.00448 0.00919 0.00000 -0.07069 44 6D-2 -0.00722 0.00000 0.00000 -0.03504 0.00000 45 3 H 1S 0.00000 0.01248 0.01027 0.00000 0.08964 46 2S 0.00000 0.71427 -1.47574 0.00000 -2.87427 47 3S 0.00000 0.45984 -0.16719 0.00000 -0.42227 48 4PX 0.02531 0.00000 0.00000 -0.07013 0.00000 49 4PY 0.00000 0.04939 -0.04258 0.00000 -0.02771 50 4PZ 0.00000 -0.03161 -0.05776 0.00000 -0.06126 51 5PX -0.28113 0.00000 0.00000 1.09816 0.00000 52 5PY 0.00000 -0.53752 -0.13148 0.00000 -0.95302 53 5PZ 0.00000 0.64850 0.50187 0.00000 0.55127 54 6D 0 0.00000 0.01968 0.01233 0.00000 0.04965 55 6D+1 0.00110 0.00000 0.00000 0.02489 0.00000 56 6D-1 0.00000 0.02049 -0.00529 0.00000 0.01449 57 6D+2 0.00000 0.00448 0.00919 0.00000 0.07069 58 6D-2 0.00722 0.00000 0.00000 0.03504 0.00000 21 22 23 24 25 (A2)--V (A1)--V (B2)--V (A1)--V (B1)--V Eigenvalues -- 1.31804 1.39946 1.50620 1.81384 2.32806 1 1 C 1S 0.00000 0.01336 0.00000 -0.07295 0.00000 2 2S 0.00000 -0.09923 0.00000 1.80538 0.00000 3 3S 0.00000 0.02265 0.00000 0.86778 0.00000 4 4S 0.00000 -0.56560 0.00000 4.36531 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 -1.27637 6 5PY 0.00000 0.00000 0.25555 0.00000 0.00000 7 5PZ 0.00000 -0.11662 0.00000 -0.23778 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 1.57154 9 6PY 0.00000 0.00000 5.62158 0.00000 0.00000 10 6PZ 0.00000 -0.32113 0.00000 -0.91816 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.50504 12 7PY 0.00000 0.00000 2.50266 0.00000 0.00000 13 7PZ 0.00000 -0.34708 0.00000 -0.66969 0.00000 14 8D 0 0.00000 -0.01147 0.00000 0.02488 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01048 16 8D-1 0.00000 0.00000 -0.11374 0.00000 0.00000 17 8D+2 0.00000 0.00961 0.00000 0.07895 0.00000 18 8D-2 -0.03197 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 1.35380 0.00000 -0.88482 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.08028 21 9D-1 0.00000 0.00000 -1.77828 0.00000 0.00000 22 9D+2 0.00000 1.30378 0.00000 -1.72131 0.00000 23 9D-2 1.79604 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 -0.03539 0.00000 -0.03351 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.01042 26 10F-1 0.00000 0.00000 -0.04956 0.00000 0.00000 27 10F+2 0.00000 -0.04234 0.00000 -0.04375 0.00000 28 10F-2 -0.06458 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.05320 30 10F-3 0.00000 0.00000 -0.20159 0.00000 0.00000 31 2 H 1S 0.00000 -0.13488 0.00494 -0.16569 0.00000 32 2S 0.00000 1.22106 -4.99377 -2.78126 0.00000 33 3S 0.00000 -0.33390 -1.59048 -1.17308 0.00000 34 4PX 0.07729 0.00000 0.00000 0.00000 0.01021 35 4PY 0.00000 -0.09083 -0.02235 -0.11824 0.00000 36 4PZ 0.00000 -0.05478 0.01494 0.06580 0.00000 37 5PX -1.30965 0.00000 0.00000 0.00000 -0.18591 38 5PY 0.00000 0.66569 2.89851 1.52212 0.00000 39 5PZ 0.00000 1.05181 -1.30222 -1.07365 0.00000 40 6D 0 0.00000 0.01612 0.03962 -0.02487 0.00000 41 6D+1 -0.01029 0.00000 0.00000 0.00000 -0.03285 42 6D-1 0.00000 -0.01887 0.12356 0.00127 0.00000 43 6D+2 0.00000 0.01279 0.13202 -0.03765 0.00000 44 6D-2 0.06977 0.00000 0.00000 0.00000 0.02831 45 3 H 1S 0.00000 -0.13488 -0.00494 -0.16569 0.00000 46 2S 0.00000 1.22106 4.99377 -2.78126 0.00000 47 3S 0.00000 -0.33390 1.59048 -1.17308 0.00000 48 4PX -0.07729 0.00000 0.00000 0.00000 0.01021 49 4PY 0.00000 0.09083 -0.02235 0.11824 0.00000 50 4PZ 0.00000 -0.05478 -0.01494 0.06580 0.00000 51 5PX 1.30965 0.00000 0.00000 0.00000 -0.18591 52 5PY 0.00000 -0.66569 2.89851 -1.52212 0.00000 53 5PZ 0.00000 1.05181 1.30222 -1.07365 0.00000 54 6D 0 0.00000 0.01612 -0.03962 -0.02487 0.00000 55 6D+1 0.01029 0.00000 0.00000 0.00000 -0.03285 56 6D-1 0.00000 0.01887 0.12356 -0.00127 0.00000 57 6D+2 0.00000 0.01279 -0.13202 -0.03765 0.00000 58 6D-2 0.06977 0.00000 0.00000 0.00000 -0.02831 26 27 28 29 30 (A1)--V (B2)--V (A1)--V (B2)--V (A2)--V Eigenvalues -- 2.34667 2.37260 2.44678 2.81180 2.87626 1 1 C 1S 0.04357 0.00000 0.07171 0.00000 0.00000 2 2S 0.14077 0.00000 -1.16141 0.00000 0.00000 3 3S 0.00520 0.00000 -0.76745 0.00000 0.00000 4 4S 0.11525 0.00000 -2.42457 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.22281 0.00000 -0.98760 0.00000 7 5PZ -0.97891 0.00000 -0.75792 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 -2.89891 0.00000 5.06102 0.00000 10 6PZ 1.07799 0.00000 1.98067 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 -0.93023 0.00000 0.72456 0.00000 13 7PZ -0.54926 0.00000 0.30337 0.00000 0.00000 14 8D 0 -0.05322 0.00000 0.04527 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.31851 0.00000 -0.00725 0.00000 17 8D+2 -0.14478 0.00000 0.23491 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.55877 19 9D 0 0.14883 0.00000 -0.11564 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.39784 0.00000 -1.24429 0.00000 22 9D+2 0.23488 0.00000 0.40871 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.21572 24 10F 0 0.19073 0.00000 -0.29405 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.07841 0.00000 -0.33626 0.00000 27 10F+2 0.24828 0.00000 -0.35690 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 -0.51349 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.57212 0.00000 0.17181 0.00000 31 2 H 1S 0.46549 -0.84133 -0.58601 0.28488 0.00000 32 2S -0.48991 3.31894 2.50565 -3.88263 0.00000 33 3S 0.06605 -0.05205 0.32869 -0.14433 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.23354 35 4PY 0.00997 -0.11589 -0.07892 0.14683 0.00000 36 4PZ 0.01180 0.07569 0.04002 0.00537 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 -0.21303 38 5PY 0.10258 -1.01344 -1.15912 1.60299 0.00000 39 5PZ 0.03293 0.65758 0.00222 -0.78255 0.00000 40 6D 0 -0.02994 -0.01547 -0.04913 -0.09110 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 -0.07945 42 6D-1 -0.02796 -0.16532 -0.03580 0.05450 0.00000 43 6D+2 -0.00820 -0.05411 -0.08058 0.28739 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 -0.23378 45 3 H 1S 0.46549 0.84133 -0.58601 -0.28488 0.00000 46 2S -0.48991 -3.31894 2.50565 3.88263 0.00000 47 3S 0.06605 0.05205 0.32869 0.14433 0.00000 48 4PX 0.00000 0.00000 0.00000 0.00000 -0.23354 49 4PY -0.00997 -0.11589 0.07892 0.14683 0.00000 50 4PZ 0.01180 -0.07569 0.04002 -0.00537 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 0.21303 52 5PY -0.10258 -1.01344 1.15912 1.60299 0.00000 53 5PZ 0.03293 -0.65758 0.00222 0.78255 0.00000 54 6D 0 -0.02994 0.01547 -0.04913 0.09110 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.07945 56 6D-1 0.02796 -0.16532 0.03580 0.05450 0.00000 57 6D+2 -0.00820 0.05411 -0.08058 -0.28739 0.00000 58 6D-2 0.00000 0.00000 0.00000 0.00000 -0.23378 31 32 33 34 35 (B1)--V (A1)--V (B2)--V (B1)--V (A1)--V Eigenvalues -- 2.87764 2.89952 3.06480 3.08773 3.13963 1 1 C 1S 0.00000 -0.01619 0.00000 0.00000 0.02003 2 2S 0.00000 -0.04687 0.00000 0.00000 -0.09381 3 3S 0.00000 0.02420 0.00000 0.00000 0.07484 4 4S 0.00000 0.07677 0.00000 0.00000 -0.94206 5 5PX 0.05700 0.00000 0.00000 0.11429 0.00000 6 5PY 0.00000 0.00000 -0.34113 0.00000 0.00000 7 5PZ 0.00000 0.00299 0.00000 0.00000 0.07051 8 6PX -0.11449 0.00000 0.00000 -0.18570 0.00000 9 6PY 0.00000 0.00000 1.35185 0.00000 0.00000 10 6PZ 0.00000 0.00762 0.00000 0.00000 -0.11174 11 7PX -0.03667 0.00000 0.00000 -0.19694 0.00000 12 7PY 0.00000 0.00000 -0.61492 0.00000 0.00000 13 7PZ 0.00000 0.04338 0.00000 0.00000 0.24483 14 8D 0 0.00000 -0.12054 0.00000 0.00000 -0.71922 15 8D+1 -0.01835 0.00000 0.00000 0.59293 0.00000 16 8D-1 0.00000 0.00000 -0.59059 0.00000 0.00000 17 8D+2 0.00000 0.01553 0.00000 0.00000 -0.50175 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.05502 0.00000 0.00000 0.84302 20 9D+1 0.14341 0.00000 0.00000 -0.15909 0.00000 21 9D-1 0.00000 0.00000 0.13870 0.00000 0.00000 22 9D+2 0.00000 -0.12735 0.00000 0.00000 1.03722 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.72237 0.00000 0.00000 -0.26213 25 10F+1 0.87505 0.00000 0.00000 -0.12971 0.00000 26 10F-1 0.00000 0.00000 0.47395 0.00000 0.00000 27 10F+2 0.00000 -0.51962 0.00000 0.00000 -0.22947 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.06716 0.00000 0.00000 0.67397 0.00000 30 10F-3 0.00000 0.00000 0.33182 0.00000 0.00000 31 2 H 1S 0.00000 -0.09902 0.06263 0.00000 0.14556 32 2S 0.00000 0.06409 -0.64439 0.00000 0.70657 33 3S 0.00000 -0.04054 0.28220 0.00000 0.08566 34 4PX -0.01872 0.00000 0.00000 -0.25792 0.00000 35 4PY 0.00000 -0.01062 -0.26181 0.00000 -0.17152 36 4PZ 0.00000 0.04918 -0.18265 0.00000 0.34414 37 5PX 0.11538 0.00000 0.00000 0.42244 0.00000 38 5PY 0.00000 -0.02632 0.73034 0.00000 0.22326 39 5PZ 0.00000 -0.09015 0.02700 0.00000 0.08960 40 6D 0 0.00000 -0.13317 -0.10060 0.00000 0.14765 41 6D+1 -0.20362 0.00000 0.00000 -0.09063 0.00000 42 6D-1 0.00000 -0.07896 0.11391 0.00000 -0.10476 43 6D+2 0.00000 0.13107 -0.00532 0.00000 0.00282 44 6D-2 -0.08291 0.00000 0.00000 0.07846 0.00000 45 3 H 1S 0.00000 -0.09902 -0.06263 0.00000 0.14556 46 2S 0.00000 0.06409 0.64439 0.00000 0.70657 47 3S 0.00000 -0.04054 -0.28220 0.00000 0.08566 48 4PX -0.01872 0.00000 0.00000 -0.25792 0.00000 49 4PY 0.00000 0.01062 -0.26181 0.00000 0.17152 50 4PZ 0.00000 0.04918 0.18265 0.00000 0.34414 51 5PX 0.11538 0.00000 0.00000 0.42244 0.00000 52 5PY 0.00000 0.02632 0.73034 0.00000 -0.22326 53 5PZ 0.00000 -0.09015 -0.02700 0.00000 0.08960 54 6D 0 0.00000 -0.13317 0.10060 0.00000 0.14765 55 6D+1 -0.20362 0.00000 0.00000 -0.09063 0.00000 56 6D-1 0.00000 0.07896 0.11391 0.00000 0.10476 57 6D+2 0.00000 0.13107 0.00532 0.00000 0.00282 58 6D-2 0.08291 0.00000 0.00000 -0.07846 0.00000 36 37 38 39 40 (A2)--V (A1)--V (B1)--V (B2)--V (A1)--V Eigenvalues -- 3.20899 3.23188 3.28035 3.35368 3.56527 1 1 C 1S 0.00000 -0.00497 0.00000 0.00000 -0.09140 2 2S 0.00000 0.13243 0.00000 0.00000 0.10757 3 3S 0.00000 -0.04801 0.00000 0.00000 0.41290 4 4S 0.00000 0.38555 0.00000 0.00000 1.04568 5 5PX 0.00000 0.00000 -0.12373 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 -0.51440 0.00000 7 5PZ 0.00000 0.01372 0.00000 0.00000 0.04644 8 6PX 0.00000 0.00000 0.43475 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 3.31779 0.00000 10 6PZ 0.00000 -0.25112 0.00000 0.00000 -0.43236 11 7PX 0.00000 0.00000 0.14883 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 1.07164 0.00000 13 7PZ 0.00000 -0.12744 0.00000 0.00000 -0.22382 14 8D 0 0.00000 -0.72820 0.00000 0.00000 -0.22149 15 8D+1 0.00000 0.00000 0.93972 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.64285 0.00000 17 8D+2 0.00000 0.80397 0.00000 0.00000 -0.24908 18 8D-2 -0.72780 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.36425 0.00000 0.00000 0.24530 20 9D+1 0.00000 0.00000 -0.75593 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 -2.23296 0.00000 22 9D+2 0.00000 -0.67910 0.00000 0.00000 -0.20415 23 9D-2 1.19007 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.04907 0.00000 0.00000 0.06663 25 10F+1 0.00000 0.00000 0.17647 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.73351 0.00000 27 10F+2 0.00000 0.29315 0.00000 0.00000 0.65152 28 10F-2 -0.63989 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 -0.66576 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 -0.25156 0.00000 31 2 H 1S 0.00000 -0.00736 0.00000 -0.06901 -0.54957 32 2S 0.00000 -0.45070 0.00000 -2.96169 -0.03953 33 3S 0.00000 0.01638 0.00000 -0.34893 -0.45892 34 4PX -0.14641 0.00000 0.04602 0.00000 0.00000 35 4PY 0.00000 0.25757 0.00000 0.15668 -0.26794 36 4PZ 0.00000 -0.04404 0.00000 -0.19106 0.00049 37 5PX -0.53935 0.00000 -0.45038 0.00000 0.00000 38 5PY 0.00000 -0.08516 0.00000 1.23300 0.51914 39 5PZ 0.00000 0.10859 0.00000 0.20296 0.06310 40 6D 0 0.00000 0.00440 0.00000 0.26107 -0.18223 41 6D+1 -0.37387 0.00000 0.09586 0.00000 0.00000 42 6D-1 0.00000 -0.07060 0.00000 0.04939 0.06339 43 6D+2 0.00000 0.06305 0.00000 0.08523 0.41772 44 6D-2 0.05571 0.00000 0.17574 0.00000 0.00000 45 3 H 1S 0.00000 -0.00736 0.00000 0.06901 -0.54957 46 2S 0.00000 -0.45070 0.00000 2.96169 -0.03953 47 3S 0.00000 0.01638 0.00000 0.34893 -0.45892 48 4PX 0.14641 0.00000 0.04602 0.00000 0.00000 49 4PY 0.00000 -0.25757 0.00000 0.15668 0.26794 50 4PZ 0.00000 -0.04404 0.00000 0.19106 0.00049 51 5PX 0.53935 0.00000 -0.45038 0.00000 0.00000 52 5PY 0.00000 0.08516 0.00000 1.23300 -0.51914 53 5PZ 0.00000 0.10859 0.00000 -0.20296 0.06310 54 6D 0 0.00000 0.00440 0.00000 -0.26107 -0.18223 55 6D+1 0.37387 0.00000 0.09586 0.00000 0.00000 56 6D-1 0.00000 0.07060 0.00000 0.04939 -0.06339 57 6D+2 0.00000 0.06305 0.00000 -0.08523 0.41772 58 6D-2 0.05571 0.00000 -0.17574 0.00000 0.00000 41 42 43 44 45 (B2)--V (A2)--V (B1)--V (A1)--V (B2)--V Eigenvalues -- 3.62807 3.79653 3.89612 3.95926 3.98109 1 1 C 1S 0.00000 0.00000 0.00000 0.00203 0.00000 2 2S 0.00000 0.00000 0.00000 0.28527 0.00000 3 3S 0.00000 0.00000 0.00000 0.22018 0.00000 4 4S 0.00000 0.00000 0.00000 0.50979 0.00000 5 5PX 0.00000 0.00000 -0.02266 0.00000 0.00000 6 5PY -0.69883 0.00000 0.00000 0.00000 0.00082 7 5PZ 0.00000 0.00000 0.00000 -0.06612 0.00000 8 6PX 0.00000 0.00000 -0.11806 0.00000 0.00000 9 6PY 4.87989 0.00000 0.00000 0.00000 1.19152 10 6PZ 0.00000 0.00000 0.00000 -0.24870 0.00000 11 7PX 0.00000 0.00000 -0.14828 0.00000 0.00000 12 7PY 1.21747 0.00000 0.00000 0.00000 0.37081 13 7PZ 0.00000 0.00000 0.00000 -0.20142 0.00000 14 8D 0 0.00000 0.00000 0.00000 -0.20310 0.00000 15 8D+1 0.00000 0.00000 -0.19971 0.00000 0.00000 16 8D-1 -0.36232 0.00000 0.00000 0.00000 -0.11049 17 8D+2 0.00000 0.00000 0.00000 0.00374 0.00000 18 8D-2 0.00000 0.36133 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.01268 0.00000 20 9D+1 0.00000 0.00000 -0.04343 0.00000 0.00000 21 9D-1 -1.24888 0.00000 0.00000 0.00000 -0.38193 22 9D+2 0.00000 0.00000 0.00000 0.06962 0.00000 23 9D-2 0.00000 -0.54466 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.52574 0.00000 25 10F+1 0.00000 0.00000 0.44782 0.00000 0.00000 26 10F-1 -0.33156 0.00000 0.00000 0.00000 0.33872 27 10F+2 0.00000 0.00000 0.00000 0.13509 0.00000 28 10F-2 0.00000 0.66693 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.19257 0.00000 0.00000 30 10F-3 -0.41861 0.00000 0.00000 0.00000 -0.65513 31 2 H 1S -0.38796 0.00000 0.00000 -0.19632 -0.29244 32 2S -3.34567 0.00000 0.00000 -0.13757 -0.76690 33 3S -0.80674 0.00000 0.00000 -0.24289 -0.37507 34 4PX 0.00000 -0.35172 -0.44123 0.00000 0.00000 35 4PY -0.14578 0.00000 0.00000 -0.31225 -0.25372 36 4PZ 0.28955 0.00000 0.00000 -0.27425 0.07559 37 5PX 0.00000 0.55155 0.37470 0.00000 0.00000 38 5PY 1.86233 0.00000 0.00000 0.46018 0.75374 39 5PZ -1.01884 0.00000 0.00000 0.17926 -0.19333 40 6D 0 0.30481 0.00000 0.00000 0.54508 -0.23414 41 6D+1 0.00000 -0.47530 0.61544 0.00000 0.00000 42 6D-1 0.44514 0.00000 0.00000 0.30074 -0.10740 43 6D+2 0.00863 0.00000 0.00000 -0.12964 0.61096 44 6D-2 0.00000 -0.35247 0.13738 0.00000 0.00000 45 3 H 1S 0.38796 0.00000 0.00000 -0.19632 0.29244 46 2S 3.34567 0.00000 0.00000 -0.13757 0.76690 47 3S 0.80674 0.00000 0.00000 -0.24289 0.37507 48 4PX 0.00000 0.35172 -0.44123 0.00000 0.00000 49 4PY -0.14578 0.00000 0.00000 0.31225 -0.25372 50 4PZ -0.28955 0.00000 0.00000 -0.27425 -0.07559 51 5PX 0.00000 -0.55155 0.37470 0.00000 0.00000 52 5PY 1.86233 0.00000 0.00000 -0.46018 0.75374 53 5PZ 1.01884 0.00000 0.00000 0.17926 0.19333 54 6D 0 -0.30481 0.00000 0.00000 0.54508 0.23414 55 6D+1 0.00000 0.47530 0.61544 0.00000 0.00000 56 6D-1 0.44514 0.00000 0.00000 -0.30074 -0.10740 57 6D+2 -0.00863 0.00000 0.00000 -0.12964 -0.61096 58 6D-2 0.00000 -0.35247 -0.13738 0.00000 0.00000 46 47 48 49 50 (B2)--V (A2)--V (A1)--V (B1)--V (A1)--V Eigenvalues -- 4.14734 4.19881 4.21706 4.26824 4.83622 1 1 C 1S 0.00000 0.00000 0.08338 0.00000 0.17983 2 2S 0.00000 0.00000 -0.27177 0.00000 -0.09004 3 3S 0.00000 0.00000 -0.45824 0.00000 -0.58841 4 4S 0.00000 0.00000 -0.28364 0.00000 0.06234 5 5PX 0.00000 0.00000 0.00000 -0.03015 0.00000 6 5PY -0.00355 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.11809 0.00000 0.07250 8 6PX 0.00000 0.00000 0.00000 -0.54945 0.00000 9 6PY -0.57920 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 -0.07149 0.00000 1.19903 11 7PX 0.00000 0.00000 0.00000 -0.17655 0.00000 12 7PY -0.25248 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 -0.25659 0.00000 0.04662 14 8D 0 0.00000 0.00000 -0.19822 0.00000 -0.37407 15 8D+1 0.00000 0.00000 0.00000 0.18456 0.00000 16 8D-1 -0.21214 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 -0.02866 0.00000 0.17661 18 8D-2 0.00000 0.05899 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.52349 0.00000 -0.64092 20 9D+1 0.00000 0.00000 0.00000 0.27346 0.00000 21 9D-1 -0.16843 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.32903 0.00000 -0.50528 23 9D-2 0.00000 0.50832 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 -0.25005 0.00000 -0.15835 25 10F+1 0.00000 0.00000 0.00000 -0.19381 0.00000 26 10F-1 0.00684 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 -0.19903 0.00000 -0.50350 28 10F-2 0.00000 0.27353 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 -0.05237 0.00000 30 10F-3 0.23134 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.03410 0.00000 0.16057 0.00000 0.10627 32 2S 0.30028 0.00000 0.32085 0.00000 0.07627 33 3S 0.09526 0.00000 0.04564 0.00000 -0.00403 34 4PX 0.00000 0.75200 0.00000 -0.61896 0.00000 35 4PY -0.39958 0.00000 -0.27054 0.00000 -0.28417 36 4PZ -0.51089 0.00000 -0.74170 0.00000 0.12773 37 5PX 0.00000 -0.73303 0.00000 0.70135 0.00000 38 5PY 0.22678 0.00000 0.03248 0.00000 -0.42709 39 5PZ 0.64008 0.00000 0.81470 0.00000 -0.72231 40 6D 0 0.50829 0.00000 -0.16390 0.00000 -0.63737 41 6D+1 0.00000 -0.42507 0.00000 -0.07350 0.00000 42 6D-1 -0.36246 0.00000 -0.39913 0.00000 0.46722 43 6D+2 0.12934 0.00000 -0.08285 0.00000 -0.58781 44 6D-2 0.00000 0.25649 0.00000 -0.64462 0.00000 45 3 H 1S -0.03410 0.00000 0.16057 0.00000 0.10627 46 2S -0.30028 0.00000 0.32085 0.00000 0.07627 47 3S -0.09526 0.00000 0.04564 0.00000 -0.00403 48 4PX 0.00000 -0.75200 0.00000 -0.61896 0.00000 49 4PY -0.39958 0.00000 0.27054 0.00000 0.28417 50 4PZ 0.51089 0.00000 -0.74170 0.00000 0.12773 51 5PX 0.00000 0.73303 0.00000 0.70135 0.00000 52 5PY 0.22678 0.00000 -0.03248 0.00000 0.42709 53 5PZ -0.64008 0.00000 0.81470 0.00000 -0.72231 54 6D 0 -0.50829 0.00000 -0.16390 0.00000 -0.63737 55 6D+1 0.00000 0.42507 0.00000 -0.07350 0.00000 56 6D-1 -0.36246 0.00000 0.39913 0.00000 -0.46722 57 6D+2 -0.12934 0.00000 -0.08285 0.00000 -0.58781 58 6D-2 0.00000 0.25649 0.00000 0.64462 0.00000 51 52 53 54 55 (B2)--V (A2)--V (B1)--V (A1)--V (A1)--V Eigenvalues -- 5.10499 5.18480 5.25938 5.40548 5.51692 1 1 C 1S 0.00000 0.00000 0.00000 0.45463 0.04673 2 2S 0.00000 0.00000 0.00000 0.83293 -1.18016 3 3S 0.00000 0.00000 0.00000 -0.77676 -1.19355 4 4S 0.00000 0.00000 0.00000 1.13575 -0.96699 5 5PX 0.00000 0.00000 0.14586 0.00000 0.00000 6 5PY -0.80623 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.19921 0.39244 8 6PX 0.00000 0.00000 -1.25804 0.00000 0.00000 9 6PY -1.26677 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 -0.34413 0.11872 11 7PX 0.00000 0.00000 0.05651 0.00000 0.00000 12 7PY -0.31703 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 -0.23911 0.25820 14 8D 0 0.00000 0.00000 0.00000 0.50128 0.25904 15 8D+1 0.00000 0.00000 0.39981 0.00000 0.00000 16 8D-1 -0.02340 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.97523 0.30591 18 8D-2 0.00000 0.87815 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 -0.11363 -0.15951 20 9D+1 0.00000 0.00000 0.23937 0.00000 0.00000 21 9D-1 -0.31259 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 -0.44308 -0.22627 23 9D-2 0.00000 0.69248 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 -0.27747 0.55867 25 10F+1 0.00000 0.00000 0.19483 0.00000 0.00000 26 10F-1 0.49761 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 -0.29053 0.75719 28 10F-2 0.00000 -0.83919 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 1.31673 0.00000 0.00000 30 10F-3 -0.25242 0.00000 0.00000 0.00000 0.00000 31 2 H 1S -0.49244 0.00000 0.00000 0.47141 -0.88598 32 2S 1.44608 0.00000 0.00000 -0.77222 1.49656 33 3S 0.27064 0.00000 0.00000 -0.36853 0.28343 34 4PX 0.00000 -0.34332 0.57078 0.00000 0.00000 35 4PY 0.31320 0.00000 0.00000 -0.84121 0.40331 36 4PZ 0.07619 0.00000 0.00000 0.39023 0.09541 37 5PX 0.00000 -0.57260 0.49248 0.00000 0.00000 38 5PY -1.08778 0.00000 0.00000 0.66711 -1.23924 39 5PZ 0.75796 0.00000 0.00000 -0.23356 0.42393 40 6D 0 -0.06739 0.00000 0.00000 0.00285 0.04359 41 6D+1 0.00000 -0.23416 0.57589 0.00000 0.00000 42 6D-1 -0.83502 0.00000 0.00000 -0.39029 -0.59023 43 6D+2 -0.41609 0.00000 0.00000 -0.05342 -0.60385 44 6D-2 0.00000 0.91032 -0.80381 0.00000 0.00000 45 3 H 1S 0.49244 0.00000 0.00000 0.47141 -0.88598 46 2S -1.44608 0.00000 0.00000 -0.77222 1.49656 47 3S -0.27064 0.00000 0.00000 -0.36853 0.28343 48 4PX 0.00000 0.34332 0.57078 0.00000 0.00000 49 4PY 0.31320 0.00000 0.00000 0.84121 -0.40331 50 4PZ -0.07619 0.00000 0.00000 0.39023 0.09541 51 5PX 0.00000 0.57260 0.49248 0.00000 0.00000 52 5PY -1.08778 0.00000 0.00000 -0.66711 1.23924 53 5PZ -0.75796 0.00000 0.00000 -0.23356 0.42393 54 6D 0 0.06739 0.00000 0.00000 0.00285 0.04359 55 6D+1 0.00000 0.23416 0.57589 0.00000 0.00000 56 6D-1 -0.83502 0.00000 0.00000 0.39029 0.59023 57 6D+2 0.41609 0.00000 0.00000 -0.05342 -0.60385 58 6D-2 0.00000 0.91032 0.80381 0.00000 0.00000 56 57 58 (B2)--V (B2)--V (A1)--V Eigenvalues -- 5.83342 6.01738 11.37104 1 1 C 1S 0.00000 0.00000 2.09694 2 2S 0.00000 0.00000 10.26703 3 3S 0.00000 0.00000 -2.33845 4 4S 0.00000 0.00000 4.27891 5 5PX 0.00000 0.00000 0.00000 6 5PY 0.13009 -0.47284 0.00000 7 5PZ 0.00000 0.00000 0.12366 8 6PX 0.00000 0.00000 0.00000 9 6PY 5.63289 4.44744 0.00000 10 6PZ 0.00000 0.00000 -3.69709 11 7PX 0.00000 0.00000 0.00000 12 7PY 0.99099 0.22900 0.00000 13 7PZ 0.00000 0.00000 -0.76508 14 8D 0 0.00000 0.00000 -0.30751 15 8D+1 0.00000 0.00000 0.00000 16 8D-1 -1.30072 -0.05447 0.00000 17 8D+2 0.00000 0.00000 -0.97668 18 8D-2 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 -1.07834 20 9D+1 0.00000 0.00000 0.00000 21 9D-1 -1.63008 -0.38816 0.00000 22 9D+2 0.00000 0.00000 -2.78704 23 9D-2 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.53000 25 10F+1 0.00000 0.00000 0.00000 26 10F-1 0.35078 -1.41585 0.00000 27 10F+2 0.00000 0.00000 0.78700 28 10F-2 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 30 10F-3 -0.47970 -1.24777 0.00000 31 2 H 1S -0.22913 -0.65218 -0.12932 32 2S -4.58925 -2.44286 -6.99453 33 3S -0.23243 0.05974 -0.72314 34 4PX 0.00000 0.00000 0.00000 35 4PY 0.93736 0.39328 0.62449 36 4PZ -0.18284 -0.91694 -0.19107 37 5PX 0.00000 0.00000 0.00000 38 5PY 2.00608 0.76162 3.18159 39 5PZ -0.61147 -0.81072 -1.47602 40 6D 0 0.44381 -0.58912 0.28761 41 6D+1 0.00000 0.00000 0.00000 42 6D-1 0.26926 0.72200 0.47628 43 6D+2 0.75363 -0.13970 0.66311 44 6D-2 0.00000 0.00000 0.00000 45 3 H 1S 0.22913 0.65218 -0.12932 46 2S 4.58925 2.44286 -6.99453 47 3S 0.23243 -0.05974 -0.72314 48 4PX 0.00000 0.00000 0.00000 49 4PY 0.93736 0.39328 -0.62449 50 4PZ 0.18284 0.91694 -0.19107 51 5PX 0.00000 0.00000 0.00000 52 5PY 2.00608 0.76162 -3.18159 53 5PZ 0.61147 0.81072 -1.47602 54 6D 0 -0.44381 0.58912 0.28761 55 6D+1 0.00000 0.00000 0.00000 56 6D-1 0.26926 0.72200 -0.47628 57 6D+2 -0.75363 0.13970 0.66311 58 6D-2 0.00000 0.00000 0.00000 Alpha Density Matrix: 1 2 3 4 5 1 1 C 1S 0.99495 2 2S -0.10268 0.24025 3 3S 0.01870 0.05494 0.01449 4 4S -0.05510 0.15299 0.03646 0.11535 5 5PX 0.00000 0.00000 0.00000 0.00000 0.10835 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ -0.01219 0.03986 0.01156 0.06472 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.15477 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ -0.01874 0.06075 0.01740 0.09483 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.12389 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ -0.01617 0.04934 0.01360 0.06829 0.00000 14 8D 0 0.00002 -0.00030 0.00000 0.00110 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00137 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00118 -0.00376 -0.00075 -0.00016 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00054 -0.00022 0.00010 0.00218 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00230 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00208 -0.00339 -0.00049 0.00230 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 -0.00044 0.00157 0.00037 0.00092 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00021 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 -0.00063 0.00233 0.00054 0.00131 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00053 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S -0.01577 0.03757 0.00787 0.01096 0.00000 32 2S -0.01607 0.03824 0.00771 0.00589 0.00000 33 3S -0.00089 -0.00160 -0.00093 -0.00965 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00288 35 4PY 0.00166 -0.00339 -0.00070 -0.00094 0.00000 36 4PZ -0.00115 0.00276 0.00066 0.00217 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00674 38 5PY 0.00098 -0.00247 -0.00054 -0.00111 0.00000 39 5PZ -0.00064 0.00278 0.00077 0.00372 0.00000 40 6D 0 0.00008 0.00013 0.00005 0.00033 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00044 42 6D-1 0.00040 -0.00078 -0.00019 -0.00070 0.00000 43 6D+2 0.00031 -0.00033 -0.00005 0.00001 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00117 45 3 H 1S -0.01577 0.03757 0.00787 0.01096 0.00000 46 2S -0.01607 0.03824 0.00771 0.00589 0.00000 47 3S -0.00089 -0.00160 -0.00093 -0.00965 0.00000 48 4PX 0.00000 0.00000 0.00000 0.00000 0.00288 49 4PY -0.00166 0.00339 0.00070 0.00094 0.00000 50 4PZ -0.00115 0.00276 0.00066 0.00217 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00674 52 5PY -0.00098 0.00247 0.00054 0.00111 0.00000 53 5PZ -0.00064 0.00278 0.00077 0.00372 0.00000 54 6D 0 0.00008 0.00013 0.00005 0.00033 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00044 56 6D-1 -0.00040 0.00078 0.00019 0.00070 0.00000 57 6D+2 0.00031 -0.00033 -0.00005 0.00001 0.00000 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00117 6 7 8 9 10 6 5PY 0.05856 7 5PZ 0.00000 0.09330 8 6PX 0.00000 0.00000 0.22109 9 6PY 0.06898 0.00000 0.00000 0.08125 10 6PZ 0.00000 0.13378 0.00000 0.00000 0.19189 11 7PX 0.00000 0.00000 0.17698 0.00000 0.00000 12 7PY 0.02826 0.00000 0.00000 0.03329 0.00000 13 7PZ 0.00000 0.08941 0.00000 0.00000 0.12838 14 8D 0 0.00000 0.00279 0.00000 0.00000 0.00398 15 8D+1 0.00000 0.00000 0.00195 0.00000 0.00000 16 8D-1 -0.00366 0.00000 0.00000 -0.00431 0.00000 17 8D+2 0.00000 0.00431 0.00000 0.00000 0.00609 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00508 0.00000 0.00000 0.00724 20 9D+1 0.00000 0.00000 0.00328 0.00000 0.00000 21 9D-1 -0.00432 0.00000 0.00000 -0.00509 0.00000 22 9D+2 0.00000 0.00925 0.00000 0.00000 0.01314 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00008 0.00000 0.00000 0.00015 25 10F+1 0.00000 0.00000 0.00030 0.00000 0.00000 26 10F-1 -0.00017 0.00000 0.00000 -0.00020 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00003 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00076 0.00000 0.00000 30 10F-3 -0.00066 0.00000 0.00000 -0.00078 0.00000 31 2 H 1S 0.03564 -0.02236 0.00000 0.04198 -0.03130 32 2S 0.05557 -0.03438 0.00000 0.06546 -0.04844 33 3S 0.01913 -0.01926 0.00000 0.02253 -0.02752 34 4PX 0.00000 0.00000 0.00411 0.00000 0.00000 35 4PY -0.00281 0.00213 0.00000 -0.00331 0.00298 36 4PZ 0.00160 0.00136 0.00000 0.00189 0.00199 37 5PX 0.00000 0.00000 0.00963 0.00000 0.00000 38 5PY -0.00332 0.00063 0.00000 -0.00391 0.00085 39 5PZ 0.00215 0.00476 0.00000 0.00253 0.00683 40 6D 0 -0.00015 0.00057 0.00000 -0.00018 0.00081 41 6D+1 0.00000 0.00000 0.00062 0.00000 0.00000 42 6D-1 -0.00074 -0.00058 0.00000 -0.00088 -0.00084 43 6D+2 -0.00067 0.00042 0.00000 -0.00078 0.00060 44 6D-2 0.00000 0.00000 -0.00167 0.00000 0.00000 45 3 H 1S -0.03564 -0.02236 0.00000 -0.04198 -0.03130 46 2S -0.05557 -0.03438 0.00000 -0.06546 -0.04844 47 3S -0.01913 -0.01926 0.00000 -0.02253 -0.02752 48 4PX 0.00000 0.00000 0.00411 0.00000 0.00000 49 4PY -0.00281 -0.00213 0.00000 -0.00331 -0.00298 50 4PZ -0.00160 0.00136 0.00000 -0.00189 0.00199 51 5PX 0.00000 0.00000 0.00963 0.00000 0.00000 52 5PY -0.00332 -0.00063 0.00000 -0.00391 -0.00085 53 5PZ -0.00215 0.00476 0.00000 -0.00253 0.00683 54 6D 0 0.00015 0.00057 0.00000 0.00018 0.00081 55 6D+1 0.00000 0.00000 0.00062 0.00000 0.00000 56 6D-1 -0.00074 0.00058 0.00000 -0.00088 0.00084 57 6D+2 0.00067 0.00042 0.00000 0.00078 0.00060 58 6D-2 0.00000 0.00000 0.00167 0.00000 0.00000 11 12 13 14 15 11 7PX 0.14167 12 7PY 0.00000 0.01364 13 7PZ 0.00000 0.00000 0.08624 14 8D 0 0.00000 0.00000 0.00260 0.00009 15 8D+1 0.00156 0.00000 0.00000 0.00000 0.00002 16 8D-1 0.00000 -0.00177 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00385 0.00017 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00475 0.00017 0.00000 20 9D+1 0.00262 0.00000 0.00000 0.00000 0.00003 21 9D-1 0.00000 -0.00208 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00849 0.00033 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00016 -0.00001 0.00000 25 10F+1 0.00024 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 -0.00008 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00011 -0.00002 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00060 0.00000 0.00000 0.00000 0.00001 30 10F-3 0.00000 -0.00032 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.01720 -0.01907 -0.00098 0.00000 32 2S 0.00000 0.02682 -0.03030 -0.00138 0.00000 33 3S 0.00000 0.00923 -0.01813 -0.00062 0.00000 34 4PX 0.00329 0.00000 0.00000 0.00000 0.00004 35 4PY 0.00000 -0.00136 0.00182 0.00009 0.00000 36 4PZ 0.00000 0.00077 0.00142 0.00003 0.00000 37 5PX 0.00771 0.00000 0.00000 0.00000 0.00008 38 5PY 0.00000 -0.00160 0.00046 0.00004 0.00000 39 5PZ 0.00000 0.00104 0.00459 0.00014 0.00000 40 6D 0 0.00000 -0.00007 0.00054 0.00002 0.00000 41 6D+1 0.00050 0.00000 0.00000 0.00000 0.00001 42 6D-1 0.00000 -0.00036 -0.00059 -0.00001 0.00000 43 6D+2 0.00000 -0.00032 0.00038 0.00002 0.00000 44 6D-2 -0.00134 0.00000 0.00000 0.00000 -0.00001 45 3 H 1S 0.00000 -0.01720 -0.01907 -0.00098 0.00000 46 2S 0.00000 -0.02682 -0.03030 -0.00138 0.00000 47 3S 0.00000 -0.00923 -0.01813 -0.00062 0.00000 48 4PX 0.00329 0.00000 0.00000 0.00000 0.00004 49 4PY 0.00000 -0.00136 -0.00182 -0.00009 0.00000 50 4PZ 0.00000 -0.00077 0.00142 0.00003 0.00000 51 5PX 0.00771 0.00000 0.00000 0.00000 0.00008 52 5PY 0.00000 -0.00160 -0.00046 -0.00004 0.00000 53 5PZ 0.00000 -0.00104 0.00459 0.00014 0.00000 54 6D 0 0.00000 0.00007 0.00054 0.00002 0.00000 55 6D+1 0.00050 0.00000 0.00000 0.00000 0.00001 56 6D-1 0.00000 -0.00036 0.00059 0.00001 0.00000 57 6D+2 0.00000 0.00032 0.00038 0.00002 0.00000 58 6D-2 0.00134 0.00000 0.00000 0.00000 0.00001 16 17 18 19 20 16 8D-1 0.00023 17 8D+2 0.00000 0.00034 18 8D-2 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00029 0.00000 0.00030 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00005 21 9D-1 0.00027 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00061 0.00000 0.00058 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 -0.00003 0.00000 -0.00001 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00001 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 -0.00006 0.00000 -0.00003 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00001 30 10F-3 0.00004 0.00000 0.00000 0.00000 0.00000 31 2 H 1S -0.00223 -0.00222 0.00000 -0.00172 0.00000 32 2S -0.00347 -0.00292 0.00000 -0.00244 0.00000 33 3S -0.00119 -0.00106 0.00000 -0.00112 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00006 35 4PY 0.00018 0.00021 0.00000 0.00016 0.00000 36 4PZ -0.00010 0.00001 0.00000 0.00005 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00014 38 5PY 0.00021 0.00010 0.00000 0.00006 0.00000 39 5PZ -0.00013 0.00020 0.00000 0.00025 0.00000 40 6D 0 0.00001 0.00003 0.00000 0.00003 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001 42 6D-1 0.00005 -0.00001 0.00000 -0.00003 0.00000 43 6D+2 0.00004 0.00003 0.00000 0.00003 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00002 45 3 H 1S 0.00223 -0.00222 0.00000 -0.00172 0.00000 46 2S 0.00347 -0.00292 0.00000 -0.00244 0.00000 47 3S 0.00119 -0.00106 0.00000 -0.00112 0.00000 48 4PX 0.00000 0.00000 0.00000 0.00000 0.00006 49 4PY 0.00018 -0.00021 0.00000 -0.00016 0.00000 50 4PZ 0.00010 0.00001 0.00000 0.00005 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00014 52 5PY 0.00021 -0.00010 0.00000 -0.00006 0.00000 53 5PZ 0.00013 0.00020 0.00000 0.00025 0.00000 54 6D 0 -0.00001 0.00003 0.00000 0.00003 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001 56 6D-1 0.00005 0.00001 0.00000 0.00003 0.00000 57 6D+2 -0.00004 0.00003 0.00000 0.00003 0.00000 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00002 21 22 23 24 25 21 9D-1 0.00032 22 9D+2 0.00000 0.00116 23 9D-2 0.00000 0.00000 0.00000 24 10F 0 0.00000 -0.00004 0.00000 0.00001 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00001 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 -0.00008 0.00000 0.00002 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00005 0.00000 0.00000 0.00000 0.00000 31 2 H 1S -0.00263 -0.00376 0.00000 0.00030 0.00000 32 2S -0.00410 -0.00515 0.00000 0.00033 0.00000 33 3S -0.00141 -0.00213 0.00000 0.00003 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00001 35 4PY 0.00021 0.00035 0.00000 -0.00003 0.00000 36 4PZ -0.00012 0.00006 0.00000 0.00002 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00001 38 5PY 0.00024 0.00015 0.00000 -0.00002 0.00000 39 5PZ -0.00016 0.00045 0.00000 0.00001 0.00000 40 6D 0 0.00001 0.00006 0.00000 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00005 -0.00004 0.00000 0.00000 0.00000 43 6D+2 0.00005 0.00006 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 3 H 1S 0.00263 -0.00376 0.00000 0.00030 0.00000 46 2S 0.00410 -0.00515 0.00000 0.00033 0.00000 47 3S 0.00141 -0.00213 0.00000 0.00003 0.00000 48 4PX 0.00000 0.00000 0.00000 0.00000 0.00001 49 4PY 0.00021 -0.00035 0.00000 0.00003 0.00000 50 4PZ 0.00012 0.00006 0.00000 0.00002 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00001 52 5PY 0.00024 -0.00015 0.00000 0.00002 0.00000 53 5PZ 0.00016 0.00045 0.00000 0.00001 0.00000 54 6D 0 -0.00001 0.00006 0.00000 0.00000 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00005 0.00004 0.00000 0.00000 0.00000 57 6D+2 -0.00005 0.00006 0.00000 0.00000 0.00000 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 10F-1 0.00000 27 10F+2 0.00000 0.00002 28 10F-2 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00001 31 2 H 1S -0.00011 0.00049 0.00000 0.00000 -0.00040 32 2S -0.00016 0.00055 0.00000 0.00000 -0.00062 33 3S -0.00006 0.00007 0.00000 0.00000 -0.00022 34 4PX 0.00000 0.00000 0.00000 0.00001 0.00000 35 4PY 0.00001 -0.00004 0.00000 0.00000 0.00003 36 4PZ 0.00000 0.00002 0.00000 0.00000 -0.00002 37 5PX 0.00000 0.00000 0.00000 0.00003 0.00000 38 5PY 0.00001 -0.00003 0.00000 0.00000 0.00004 39 5PZ -0.00001 0.00001 0.00000 0.00000 -0.00002 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 -0.00001 0.00000 0.00000 0.00001 43 6D+2 0.00000 -0.00001 0.00000 0.00000 0.00001 44 6D-2 0.00000 0.00000 0.00000 -0.00001 0.00000 45 3 H 1S 0.00011 0.00049 0.00000 0.00000 0.00040 46 2S 0.00016 0.00055 0.00000 0.00000 0.00062 47 3S 0.00006 0.00007 0.00000 0.00000 0.00022 48 4PX 0.00000 0.00000 0.00000 0.00001 0.00000 49 4PY 0.00001 0.00004 0.00000 0.00000 0.00003 50 4PZ 0.00000 0.00002 0.00000 0.00000 0.00002 51 5PX 0.00000 0.00000 0.00000 0.00003 0.00000 52 5PY 0.00001 0.00003 0.00000 0.00000 0.00004 53 5PZ 0.00001 0.00001 0.00000 0.00000 0.00002 54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00000 0.00001 0.00000 0.00000 0.00001 57 6D+2 0.00000 -0.00001 0.00000 0.00000 -0.00001 58 6D-2 0.00000 0.00000 0.00000 0.00001 0.00000 31 32 33 34 35 31 2 H 1S 0.03700 32 2S 0.05324 0.07797 33 3S 0.01766 0.02682 0.01042 34 4PX 0.00000 0.00000 0.00000 0.00008 35 4PY -0.00313 -0.00447 -0.00149 0.00000 0.00027 36 4PZ 0.00111 0.00154 0.00031 0.00000 -0.00009 37 5PX 0.00000 0.00000 0.00000 0.00018 0.00000 38 5PY -0.00275 -0.00403 -0.00129 0.00000 0.00023 39 5PZ 0.00033 0.00047 -0.00026 0.00000 -0.00001 40 6D 0 -0.00025 -0.00038 -0.00017 0.00000 0.00002 41 6D+1 0.00000 0.00000 0.00000 0.00001 0.00000 42 6D-1 -0.00042 -0.00062 -0.00014 0.00000 0.00003 43 6D+2 -0.00061 -0.00091 -0.00032 0.00000 0.00005 44 6D-2 0.00000 0.00000 0.00000 -0.00003 0.00000 45 3 H 1S -0.00638 -0.01441 -0.00563 0.00000 0.00030 46 2S -0.01441 -0.02752 -0.00948 0.00000 0.00087 47 3S -0.00563 -0.00948 -0.00207 0.00000 0.00035 48 4PX 0.00000 0.00000 0.00000 0.00008 0.00000 49 4PY -0.00030 -0.00087 -0.00035 0.00000 0.00000 50 4PZ -0.00084 -0.00151 -0.00074 0.00000 0.00007 51 5PX 0.00000 0.00000 0.00000 0.00018 0.00000 52 5PY -0.00129 -0.00227 -0.00087 0.00000 0.00009 53 5PZ -0.00229 -0.00362 -0.00166 0.00000 0.00020 54 6D 0 -0.00007 -0.00009 -0.00007 0.00000 0.00001 55 6D+1 0.00000 0.00000 0.00000 0.00001 0.00000 56 6D-1 -0.00048 -0.00079 -0.00035 0.00000 0.00004 57 6D+2 0.00020 0.00036 0.00012 0.00000 -0.00001 58 6D-2 0.00000 0.00000 0.00000 0.00003 0.00000 36 37 38 39 40 36 4PZ 0.00009 37 5PX 0.00000 0.00042 38 5PY -0.00011 0.00000 0.00023 39 5PZ 0.00014 0.00000 -0.00010 0.00032 40 6D 0 0.00000 0.00000 0.00001 0.00002 0.00000 41 6D+1 0.00000 0.00003 0.00000 0.00000 0.00000 42 6D-1 -0.00003 0.00000 0.00004 -0.00006 0.00000 43 6D+2 -0.00002 0.00000 0.00005 0.00000 0.00000 44 6D-2 0.00000 -0.00007 0.00000 0.00000 0.00000 45 3 H 1S -0.00084 0.00000 0.00129 -0.00229 -0.00007 46 2S -0.00151 0.00000 0.00227 -0.00362 -0.00009 47 3S -0.00074 0.00000 0.00087 -0.00166 -0.00007 48 4PX 0.00000 0.00018 0.00000 0.00000 0.00000 49 4PY -0.00007 0.00000 0.00009 -0.00020 -0.00001 50 4PZ 0.00000 0.00000 0.00007 0.00002 0.00001 51 5PX 0.00000 0.00042 0.00000 0.00000 0.00000 52 5PY -0.00007 0.00000 0.00015 -0.00014 0.00000 53 5PZ 0.00002 0.00000 0.00014 0.00017 0.00003 54 6D 0 0.00001 0.00000 0.00000 0.00003 0.00000 55 6D+1 0.00000 0.00003 0.00000 0.00000 0.00000 56 6D-1 -0.00001 0.00000 0.00004 0.00000 0.00001 57 6D+2 0.00002 0.00000 -0.00003 0.00004 0.00000 58 6D-2 0.00000 0.00007 0.00000 0.00000 0.00000 41 42 43 44 45 41 6D+1 0.00000 42 6D-1 0.00000 0.00001 43 6D+2 0.00000 0.00001 0.00001 44 6D-2 0.00000 0.00000 0.00000 0.00001 45 3 H 1S 0.00000 0.00048 0.00020 0.00000 0.03700 46 2S 0.00000 0.00079 0.00036 0.00000 0.05324 47 3S 0.00000 0.00035 0.00012 0.00000 0.01766 48 4PX 0.00001 0.00000 0.00000 -0.00003 0.00000 49 4PY 0.00000 0.00004 0.00001 0.00000 0.00313 50 4PZ 0.00000 0.00001 0.00002 0.00000 0.00111 51 5PX 0.00003 0.00000 0.00000 -0.00007 0.00000 52 5PY 0.00000 0.00004 0.00003 0.00000 0.00275 53 5PZ 0.00000 0.00000 0.00004 0.00000 0.00033 54 6D 0 0.00000 -0.00001 0.00000 0.00000 -0.00025 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00000 0.00000 0.00001 0.00000 0.00042 57 6D+2 0.00000 -0.00001 0.00000 0.00000 -0.00061 58 6D-2 0.00000 0.00000 0.00000 -0.00001 0.00000 46 47 48 49 50 46 2S 0.07797 47 3S 0.02682 0.01042 48 4PX 0.00000 0.00000 0.00008 49 4PY 0.00447 0.00149 0.00000 0.00027 50 4PZ 0.00154 0.00031 0.00000 0.00009 0.00009 51 5PX 0.00000 0.00000 0.00018 0.00000 0.00000 52 5PY 0.00403 0.00129 0.00000 0.00023 0.00011 53 5PZ 0.00047 -0.00026 0.00000 0.00001 0.00014 54 6D 0 -0.00038 -0.00017 0.00000 -0.00002 0.00000 55 6D+1 0.00000 0.00000 0.00001 0.00000 0.00000 56 6D-1 0.00062 0.00014 0.00000 0.00003 0.00003 57 6D+2 -0.00091 -0.00032 0.00000 -0.00005 -0.00002 58 6D-2 0.00000 0.00000 0.00003 0.00000 0.00000 51 52 53 54 55 51 5PX 0.00042 52 5PY 0.00000 0.00023 53 5PZ 0.00000 0.00010 0.00032 54 6D 0 0.00000 -0.00001 0.00002 0.00000 55 6D+1 0.00003 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00000 0.00004 0.00006 0.00000 0.00000 57 6D+2 0.00000 -0.00005 0.00000 0.00000 0.00000 58 6D-2 0.00007 0.00000 0.00000 0.00000 0.00000 56 57 58 56 6D-1 0.00001 57 6D+2 -0.00001 0.00001 58 6D-2 0.00000 0.00000 0.00001 Beta Density Matrix: 1 2 3 4 5 1 1 C 1S 0.98848 2 2S -0.08376 0.18496 3 3S 0.02364 0.04052 0.01073 4 4S -0.03361 0.09020 0.02008 0.04404 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.01173 -0.03006 -0.00667 -0.01467 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.01571 -0.03992 -0.00885 -0.01948 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00719 -0.01893 -0.00421 -0.00924 0.00000 14 8D 0 0.00068 -0.00222 -0.00050 -0.00109 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00207 -0.00635 -0.00143 -0.00310 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00175 -0.00376 -0.00082 -0.00183 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00416 -0.00948 -0.00208 -0.00462 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 -0.00035 0.00133 0.00030 0.00065 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 -0.00054 0.00206 0.00047 0.00101 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S -0.01966 0.04896 0.01084 0.02389 0.00000 32 2S -0.02282 0.05797 0.01285 0.02830 0.00000 33 3S -0.00557 0.01208 0.00264 0.00589 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 4PY 0.00204 -0.00449 -0.00098 -0.00219 0.00000 36 4PZ -0.00072 0.00149 0.00032 0.00073 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 5PY 0.00103 -0.00263 -0.00058 -0.00128 0.00000 39 5PZ 0.00061 -0.00087 -0.00018 -0.00042 0.00000 40 6D 0 0.00022 -0.00028 -0.00006 -0.00014 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00023 -0.00028 -0.00006 -0.00014 0.00000 43 6D+2 0.00040 -0.00058 -0.00012 -0.00028 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 3 H 1S -0.01966 0.04896 0.01084 0.02389 0.00000 46 2S -0.02282 0.05797 0.01285 0.02830 0.00000 47 3S -0.00557 0.01208 0.00264 0.00589 0.00000 48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 4PY -0.00204 0.00449 0.00098 0.00219 0.00000 50 4PZ -0.00072 0.00149 0.00032 0.00073 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PY -0.00103 0.00263 0.00058 0.00128 0.00000 53 5PZ 0.00061 -0.00087 -0.00018 -0.00042 0.00000 54 6D 0 0.00022 -0.00028 -0.00006 -0.00014 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 -0.00023 0.00028 0.00006 0.00014 0.00000 57 6D+2 0.00040 -0.00058 -0.00012 -0.00028 0.00000 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 5PY 0.05856 7 5PZ 0.00000 0.00489 8 6PX 0.00000 0.00000 0.00000 9 6PY 0.06898 0.00000 0.00000 0.08125 10 6PZ 0.00000 0.00649 0.00000 0.00000 0.00862 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.02826 0.00000 0.00000 0.03329 0.00000 13 7PZ 0.00000 0.00308 0.00000 0.00000 0.00409 14 8D 0 0.00000 0.00036 0.00000 0.00000 0.00048 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 -0.00366 0.00000 0.00000 -0.00431 0.00000 17 8D+2 0.00000 0.00103 0.00000 0.00000 0.00137 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00061 0.00000 0.00000 0.00081 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 -0.00432 0.00000 0.00000 -0.00509 0.00000 22 9D+2 0.00000 0.00154 0.00000 0.00000 0.00205 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 -0.00022 0.00000 0.00000 -0.00029 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 -0.00017 0.00000 0.00000 -0.00020 0.00000 27 10F+2 0.00000 -0.00034 0.00000 0.00000 -0.00045 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 -0.00066 0.00000 0.00000 -0.00078 0.00000 31 2 H 1S 0.03564 -0.00796 0.00000 0.04198 -0.01057 32 2S 0.05557 -0.00943 0.00000 0.06546 -0.01252 33 3S 0.01913 -0.00196 0.00000 0.02253 -0.00261 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 4PY -0.00281 0.00073 0.00000 -0.00331 0.00097 36 4PZ 0.00160 -0.00024 0.00000 0.00189 -0.00032 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 5PY -0.00332 0.00043 0.00000 -0.00391 0.00057 39 5PZ 0.00215 0.00014 0.00000 0.00253 0.00019 40 6D 0 -0.00015 0.00005 0.00000 -0.00018 0.00006 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 -0.00074 0.00005 0.00000 -0.00088 0.00006 43 6D+2 -0.00067 0.00009 0.00000 -0.00078 0.00013 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 3 H 1S -0.03564 -0.00796 0.00000 -0.04198 -0.01057 46 2S -0.05557 -0.00943 0.00000 -0.06546 -0.01252 47 3S -0.01913 -0.00196 0.00000 -0.02253 -0.00261 48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 4PY -0.00281 -0.00073 0.00000 -0.00331 -0.00097 50 4PZ -0.00160 -0.00024 0.00000 -0.00189 -0.00032 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PY -0.00332 -0.00043 0.00000 -0.00391 -0.00057 53 5PZ -0.00215 0.00014 0.00000 -0.00253 0.00019 54 6D 0 0.00015 0.00005 0.00000 0.00018 0.00006 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 -0.00074 -0.00005 0.00000 -0.00088 -0.00006 57 6D+2 0.00067 0.00009 0.00000 0.00078 0.00013 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PX 0.00000 12 7PY 0.00000 0.01364 13 7PZ 0.00000 0.00000 0.00194 14 8D 0 0.00000 0.00000 0.00023 0.00003 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 -0.00177 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00065 0.00008 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00038 0.00005 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 -0.00208 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00097 0.00011 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 -0.00014 -0.00002 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 -0.00008 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 -0.00021 -0.00002 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 -0.00032 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.01720 -0.00501 -0.00059 0.00000 32 2S 0.00000 0.02682 -0.00594 -0.00070 0.00000 33 3S 0.00000 0.00923 -0.00124 -0.00015 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 4PY 0.00000 -0.00136 0.00046 0.00005 0.00000 36 4PZ 0.00000 0.00077 -0.00015 -0.00002 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 5PY 0.00000 -0.00160 0.00027 0.00003 0.00000 39 5PZ 0.00000 0.00104 0.00009 0.00001 0.00000 40 6D 0 0.00000 -0.00007 0.00003 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 -0.00036 0.00003 0.00000 0.00000 43 6D+2 0.00000 -0.00032 0.00006 0.00001 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 3 H 1S 0.00000 -0.01720 -0.00501 -0.00059 0.00000 46 2S 0.00000 -0.02682 -0.00594 -0.00070 0.00000 47 3S 0.00000 -0.00923 -0.00124 -0.00015 0.00000 48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 4PY 0.00000 -0.00136 -0.00046 -0.00005 0.00000 50 4PZ 0.00000 -0.00077 -0.00015 -0.00002 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PY 0.00000 -0.00160 -0.00027 -0.00003 0.00000 53 5PZ 0.00000 -0.00104 0.00009 0.00001 0.00000 54 6D 0 0.00000 0.00007 0.00003 0.00000 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00000 -0.00036 -0.00003 0.00000 0.00000 57 6D+2 0.00000 0.00032 0.00006 0.00001 0.00000 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 8D-1 0.00023 17 8D+2 0.00000 0.00022 18 8D-2 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00013 0.00000 0.00008 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00027 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00033 0.00000 0.00019 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 -0.00005 0.00000 -0.00003 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00001 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 -0.00007 0.00000 -0.00004 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00004 0.00000 0.00000 0.00000 0.00000 31 2 H 1S -0.00223 -0.00168 0.00000 -0.00099 0.00000 32 2S -0.00347 -0.00199 0.00000 -0.00118 0.00000 33 3S -0.00119 -0.00041 0.00000 -0.00025 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 4PY 0.00018 0.00015 0.00000 0.00009 0.00000 36 4PZ -0.00010 -0.00005 0.00000 -0.00003 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 5PY 0.00021 0.00009 0.00000 0.00005 0.00000 39 5PZ -0.00013 0.00003 0.00000 0.00002 0.00000 40 6D 0 0.00001 0.00001 0.00000 0.00001 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00005 0.00001 0.00000 0.00001 0.00000 43 6D+2 0.00004 0.00002 0.00000 0.00001 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 3 H 1S 0.00223 -0.00168 0.00000 -0.00099 0.00000 46 2S 0.00347 -0.00199 0.00000 -0.00118 0.00000 47 3S 0.00119 -0.00041 0.00000 -0.00025 0.00000 48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 4PY 0.00018 -0.00015 0.00000 -0.00009 0.00000 50 4PZ 0.00010 -0.00005 0.00000 -0.00003 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PY 0.00021 -0.00009 0.00000 -0.00005 0.00000 53 5PZ 0.00013 0.00003 0.00000 0.00002 0.00000 54 6D 0 -0.00001 0.00001 0.00000 0.00001 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00005 -0.00001 0.00000 -0.00001 0.00000 57 6D+2 -0.00004 0.00002 0.00000 0.00001 0.00000 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9D-1 0.00032 22 9D+2 0.00000 0.00049 23 9D-2 0.00000 0.00000 0.00000 24 10F 0 0.00000 -0.00007 0.00000 0.00001 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00001 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 -0.00011 0.00000 0.00001 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00005 0.00000 0.00000 0.00000 0.00000 31 2 H 1S -0.00263 -0.00251 0.00000 0.00035 0.00000 32 2S -0.00410 -0.00297 0.00000 0.00042 0.00000 33 3S -0.00141 -0.00062 0.00000 0.00009 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 4PY 0.00021 0.00023 0.00000 -0.00003 0.00000 36 4PZ -0.00012 -0.00008 0.00000 0.00001 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 5PY 0.00024 0.00013 0.00000 -0.00002 0.00000 39 5PZ -0.00016 0.00004 0.00000 -0.00001 0.00000 40 6D 0 0.00001 0.00001 0.00000 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00005 0.00001 0.00000 0.00000 0.00000 43 6D+2 0.00005 0.00003 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 3 H 1S 0.00263 -0.00251 0.00000 0.00035 0.00000 46 2S 0.00410 -0.00297 0.00000 0.00042 0.00000 47 3S 0.00141 -0.00062 0.00000 0.00009 0.00000 48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 4PY 0.00021 -0.00023 0.00000 0.00003 0.00000 50 4PZ 0.00012 -0.00008 0.00000 0.00001 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PY 0.00024 -0.00013 0.00000 0.00002 0.00000 53 5PZ 0.00016 0.00004 0.00000 -0.00001 0.00000 54 6D 0 -0.00001 0.00001 0.00000 0.00000 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00005 -0.00001 0.00000 0.00000 0.00000 57 6D+2 -0.00005 0.00003 0.00000 0.00000 0.00000 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 10F-1 0.00000 27 10F+2 0.00000 0.00002 28 10F-2 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00001 31 2 H 1S -0.00011 0.00055 0.00000 0.00000 -0.00040 32 2S -0.00016 0.00065 0.00000 0.00000 -0.00062 33 3S -0.00006 0.00013 0.00000 0.00000 -0.00022 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 4PY 0.00001 -0.00005 0.00000 0.00000 0.00003 36 4PZ 0.00000 0.00002 0.00000 0.00000 -0.00002 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 5PY 0.00001 -0.00003 0.00000 0.00000 0.00004 39 5PZ -0.00001 -0.00001 0.00000 0.00000 -0.00002 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00001 43 6D+2 0.00000 -0.00001 0.00000 0.00000 0.00001 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 3 H 1S 0.00011 0.00055 0.00000 0.00000 0.00040 46 2S 0.00016 0.00065 0.00000 0.00000 0.00062 47 3S 0.00006 0.00013 0.00000 0.00000 0.00022 48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 4PY 0.00001 0.00005 0.00000 0.00000 0.00003 50 4PZ 0.00000 0.00002 0.00000 0.00000 0.00002 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PY 0.00001 0.00003 0.00000 0.00000 0.00004 53 5PZ 0.00001 -0.00001 0.00000 0.00000 0.00002 54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00001 57 6D+2 0.00000 -0.00001 0.00000 0.00000 -0.00001 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 2 H 1S 0.03466 32 2S 0.04918 0.07092 33 3S 0.01484 0.02194 0.00704 34 4PX 0.00000 0.00000 0.00000 0.00000 35 4PY -0.00290 -0.00408 -0.00121 0.00000 0.00024 36 4PZ 0.00137 0.00199 0.00062 0.00000 -0.00011 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 5PY -0.00272 -0.00397 -0.00126 0.00000 0.00022 39 5PZ 0.00108 0.00177 0.00065 0.00000 -0.00008 40 6D 0 -0.00017 -0.00023 -0.00007 0.00000 0.00001 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 -0.00053 -0.00079 -0.00026 0.00000 0.00004 43 6D+2 -0.00056 -0.00081 -0.00026 0.00000 0.00005 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 3 H 1S -0.00873 -0.01847 -0.00844 0.00000 0.00052 46 2S -0.01847 -0.03456 -0.01437 0.00000 0.00126 47 3S -0.00844 -0.01437 -0.00546 0.00000 0.00063 48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 4PY -0.00052 -0.00126 -0.00063 0.00000 0.00003 50 4PZ -0.00058 -0.00106 -0.00043 0.00000 0.00004 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PY -0.00132 -0.00232 -0.00091 0.00000 0.00010 53 5PZ -0.00154 -0.00231 -0.00076 0.00000 0.00012 54 6D 0 0.00002 0.00005 0.00003 0.00000 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 -0.00038 -0.00062 -0.00022 0.00000 0.00003 57 6D+2 0.00025 0.00045 0.00018 0.00000 -0.00002 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PZ 0.00006 37 5PX 0.00000 0.00000 38 5PY -0.00011 0.00000 0.00023 39 5PZ 0.00005 0.00000 -0.00011 0.00008 40 6D 0 -0.00001 0.00000 0.00001 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 -0.00002 0.00000 0.00005 -0.00003 0.00000 43 6D+2 -0.00002 0.00000 0.00005 -0.00002 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 3 H 1S -0.00058 0.00000 0.00132 -0.00154 0.00002 46 2S -0.00106 0.00000 0.00232 -0.00231 0.00005 47 3S -0.00043 0.00000 0.00091 -0.00076 0.00003 48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 4PY -0.00004 0.00000 0.00010 -0.00012 0.00000 50 4PZ -0.00003 0.00000 0.00007 -0.00007 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PY -0.00007 0.00000 0.00015 -0.00013 0.00000 53 5PZ -0.00007 0.00000 0.00013 -0.00007 0.00001 54 6D 0 0.00000 0.00000 0.00000 0.00001 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 -0.00002 0.00000 0.00004 -0.00003 0.00000 57 6D+2 0.00001 0.00000 -0.00003 0.00003 0.00000 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 6D+1 0.00000 42 6D-1 0.00000 0.00001 43 6D+2 0.00000 0.00001 0.00001 44 6D-2 0.00000 0.00000 0.00000 0.00000 45 3 H 1S 0.00000 0.00038 0.00025 0.00000 0.03466 46 2S 0.00000 0.00062 0.00045 0.00000 0.04918 47 3S 0.00000 0.00022 0.00018 0.00000 0.01484 48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 4PY 0.00000 0.00003 0.00002 0.00000 0.00290 50 4PZ 0.00000 0.00002 0.00001 0.00000 0.00137 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PY 0.00000 0.00004 0.00003 0.00000 0.00272 53 5PZ 0.00000 0.00003 0.00003 0.00000 0.00108 54 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00017 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00000 0.00001 0.00001 0.00000 0.00053 57 6D+2 0.00000 -0.00001 -0.00001 0.00000 -0.00056 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 2S 0.07092 47 3S 0.02194 0.00704 48 4PX 0.00000 0.00000 0.00000 49 4PY 0.00408 0.00121 0.00000 0.00024 50 4PZ 0.00199 0.00062 0.00000 0.00011 0.00006 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PY 0.00397 0.00126 0.00000 0.00022 0.00011 53 5PZ 0.00177 0.00065 0.00000 0.00008 0.00005 54 6D 0 -0.00023 -0.00007 0.00000 -0.00001 -0.00001 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00079 0.00026 0.00000 0.00004 0.00002 57 6D+2 -0.00081 -0.00026 0.00000 -0.00005 -0.00002 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 5PX 0.00000 52 5PY 0.00000 0.00023 53 5PZ 0.00000 0.00011 0.00008 54 6D 0 0.00000 -0.00001 0.00000 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00000 0.00005 0.00003 0.00000 0.00000 57 6D+2 0.00000 -0.00005 -0.00002 0.00000 0.00000 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 56 6D-1 0.00001 57 6D+2 -0.00001 0.00001 58 6D-2 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.98343 2 2S -0.01927 0.42521 3 3S 0.02189 0.07304 0.02523 4 4S -0.01309 0.20302 0.03029 0.15938 5 5PX 0.00000 0.00000 0.00000 0.00000 0.10835 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.09465 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.02749 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S -0.00036 0.02084 0.00198 0.00921 0.00000 32 2S -0.00304 0.04778 0.00627 0.01989 0.00000 33 3S -0.00053 0.00579 0.00055 -0.00293 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00016 35 4PY -0.00008 0.00162 0.00028 0.00029 0.00000 36 4PZ -0.00002 0.00037 0.00007 0.00012 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00120 38 5PY -0.00030 0.00258 0.00052 0.00075 0.00000 39 5PZ 0.00000 0.00041 0.00012 0.00044 0.00000 40 6D 0 -0.00001 0.00001 0.00000 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00003 42 6D-1 -0.00004 0.00010 0.00004 0.00002 0.00000 43 6D+2 -0.00005 0.00010 0.00004 0.00001 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00020 45 3 H 1S -0.00036 0.02084 0.00198 0.00921 0.00000 46 2S -0.00304 0.04778 0.00627 0.01989 0.00000 47 3S -0.00053 0.00579 0.00055 -0.00293 0.00000 48 4PX 0.00000 0.00000 0.00000 0.00000 0.00016 49 4PY -0.00008 0.00162 0.00028 0.00029 0.00000 50 4PZ -0.00002 0.00037 0.00007 0.00012 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00120 52 5PY -0.00030 0.00258 0.00052 0.00075 0.00000 53 5PZ 0.00000 0.00041 0.00012 0.00044 0.00000 54 6D 0 -0.00001 0.00001 0.00000 0.00000 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00003 56 6D-1 -0.00004 0.00010 0.00004 0.00002 0.00000 57 6D+2 -0.00005 0.00010 0.00004 0.00001 0.00000 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00020 6 7 8 9 10 6 5PY 0.11712 7 5PZ 0.00000 0.09818 8 6PX 0.00000 0.00000 0.22109 9 6PY 0.08437 0.00000 0.00000 0.16250 10 6PZ 0.00000 0.08579 0.00000 0.00000 0.20051 11 7PX 0.00000 0.00000 0.11937 0.00000 0.00000 12 7PY 0.01254 0.00000 0.00000 0.04491 0.00000 13 7PZ 0.00000 0.02052 0.00000 0.00000 0.08935 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00945 0.00171 0.00000 0.03318 0.00705 32 2S 0.02195 0.00369 0.00000 0.06684 0.01326 33 3S 0.00290 0.00069 0.00000 0.01167 0.00333 34 4PX 0.00000 0.00000 0.00071 0.00000 0.00000 35 4PY 0.00117 0.00032 0.00000 0.00129 0.00062 36 4PZ 0.00036 0.00001 0.00000 0.00059 0.00018 37 5PX 0.00000 0.00000 0.00431 0.00000 0.00000 38 5PY 0.00130 0.00017 0.00000 0.00126 0.00037 39 5PZ 0.00069 0.00054 0.00000 0.00132 0.00237 40 6D 0 0.00001 0.00009 0.00000 -0.00002 0.00013 41 6D+1 0.00000 0.00000 0.00006 0.00000 0.00000 42 6D-1 0.00034 0.00002 0.00000 0.00017 0.00012 43 6D+2 0.00024 0.00008 0.00000 0.00000 0.00007 44 6D-2 0.00000 0.00000 0.00039 0.00000 0.00000 45 3 H 1S 0.00945 0.00171 0.00000 0.03318 0.00705 46 2S 0.02195 0.00369 0.00000 0.06684 0.01326 47 3S 0.00290 0.00069 0.00000 0.01167 0.00333 48 4PX 0.00000 0.00000 0.00071 0.00000 0.00000 49 4PY 0.00117 0.00032 0.00000 0.00129 0.00062 50 4PZ 0.00036 0.00001 0.00000 0.00059 0.00018 51 5PX 0.00000 0.00000 0.00431 0.00000 0.00000 52 5PY 0.00130 0.00017 0.00000 0.00126 0.00037 53 5PZ 0.00069 0.00054 0.00000 0.00132 0.00237 54 6D 0 0.00001 0.00009 0.00000 -0.00002 0.00013 55 6D+1 0.00000 0.00000 0.00006 0.00000 0.00000 56 6D-1 0.00034 0.00002 0.00000 0.00017 0.00012 57 6D+2 0.00024 0.00008 0.00000 0.00000 0.00007 58 6D-2 0.00000 0.00000 0.00039 0.00000 0.00000 11 12 13 14 15 11 7PX 0.14167 12 7PY 0.00000 0.02728 13 7PZ 0.00000 0.00000 0.08817 14 8D 0 0.00000 0.00000 0.00000 0.00012 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00002 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00011 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00002 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.01070 0.00319 0.00011 0.00000 32 2S 0.00000 0.02964 0.00853 0.00008 0.00000 33 3S 0.00000 0.00875 0.00391 0.00000 0.00000 34 4PX 0.00044 0.00000 0.00000 0.00000 0.00000 35 4PY 0.00000 -0.00008 0.00010 0.00001 0.00000 36 4PZ 0.00000 0.00007 0.00015 0.00000 0.00000 37 5PX 0.00351 0.00000 0.00000 0.00000 -0.00001 38 5PY 0.00000 -0.00051 0.00009 0.00000 0.00000 39 5PZ 0.00000 0.00026 0.00188 -0.00002 0.00000 40 6D 0 0.00000 0.00000 0.00002 0.00000 0.00000 41 6D+1 0.00002 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 -0.00001 0.00003 0.00000 0.00000 43 6D+2 0.00000 -0.00003 0.00001 0.00000 0.00000 44 6D-2 0.00010 0.00000 0.00000 0.00000 0.00000 45 3 H 1S 0.00000 0.01070 0.00319 0.00011 0.00000 46 2S 0.00000 0.02964 0.00853 0.00008 0.00000 47 3S 0.00000 0.00875 0.00391 0.00000 0.00000 48 4PX 0.00044 0.00000 0.00000 0.00000 0.00000 49 4PY 0.00000 -0.00008 0.00010 0.00001 0.00000 50 4PZ 0.00000 0.00007 0.00015 0.00000 0.00000 51 5PX 0.00351 0.00000 0.00000 0.00000 -0.00001 52 5PY 0.00000 -0.00051 0.00009 0.00000 0.00000 53 5PZ 0.00000 0.00026 0.00188 -0.00002 0.00000 54 6D 0 0.00000 0.00000 0.00002 0.00000 0.00000 55 6D+1 0.00002 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00000 -0.00001 0.00003 0.00000 0.00000 57 6D+2 0.00000 -0.00003 0.00001 0.00000 0.00000 58 6D-2 0.00010 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 8D-1 0.00046 17 8D+2 0.00000 0.00056 18 8D-2 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00038 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00005 21 9D-1 0.00029 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00050 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00069 0.00071 0.00000 0.00035 0.00000 32 2S 0.00065 0.00054 0.00000 0.00039 0.00000 33 3S 0.00003 0.00002 0.00000 0.00004 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 -0.00001 35 4PY 0.00008 0.00007 0.00000 -0.00002 0.00000 36 4PZ -0.00001 0.00001 0.00000 0.00000 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 -0.00003 38 5PY 0.00004 0.00000 0.00000 -0.00002 0.00000 39 5PZ -0.00004 -0.00002 0.00000 -0.00009 0.00000 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 -0.00001 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00001 0.00000 0.00000 -0.00001 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 3 H 1S 0.00069 0.00071 0.00000 0.00035 0.00000 46 2S 0.00065 0.00054 0.00000 0.00039 0.00000 47 3S 0.00003 0.00002 0.00000 0.00004 0.00000 48 4PX 0.00000 0.00000 0.00000 0.00000 -0.00001 49 4PY 0.00008 0.00007 0.00000 -0.00002 0.00000 50 4PZ -0.00001 0.00001 0.00000 0.00000 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 -0.00003 52 5PY 0.00004 0.00000 0.00000 -0.00002 0.00000 53 5PZ -0.00004 -0.00002 0.00000 -0.00009 0.00000 54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 -0.00001 0.00000 0.00000 0.00000 0.00000 57 6D+2 0.00001 0.00000 0.00000 -0.00001 0.00000 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9D-1 0.00064 22 9D+2 0.00000 0.00164 23 9D-2 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00002 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00155 0.00217 0.00000 0.00011 0.00000 32 2S 0.00205 0.00239 0.00000 0.00004 0.00000 33 3S 0.00019 0.00021 0.00000 0.00000 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 4PY 0.00005 -0.00002 0.00000 0.00001 0.00000 36 4PZ -0.00005 0.00000 0.00000 0.00000 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 5PY 0.00003 -0.00006 0.00000 0.00000 0.00000 39 5PZ -0.00014 -0.00007 0.00000 0.00000 0.00000 40 6D 0 0.00000 -0.00001 0.00000 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 -0.00001 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 3 H 1S 0.00155 0.00217 0.00000 0.00011 0.00000 46 2S 0.00205 0.00239 0.00000 0.00004 0.00000 47 3S 0.00019 0.00021 0.00000 0.00000 0.00000 48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 4PY 0.00005 -0.00002 0.00000 0.00001 0.00000 50 4PZ -0.00005 0.00000 0.00000 0.00000 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PY 0.00003 -0.00006 0.00000 0.00000 0.00000 53 5PZ -0.00014 -0.00007 0.00000 0.00000 0.00000 54 6D 0 0.00000 -0.00001 0.00000 0.00000 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 -0.00001 0.00000 0.00000 0.00000 0.00000 57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 10F-1 0.00000 27 10F+2 0.00000 0.00005 28 10F-2 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00001 31 2 H 1S 0.00001 0.00024 0.00000 0.00000 0.00018 32 2S 0.00000 0.00008 0.00000 0.00000 0.00008 33 3S 0.00000 0.00000 0.00000 0.00000 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 4PY 0.00000 0.00002 0.00000 0.00000 0.00000 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001 37 5PX 0.00000 0.00000 0.00000 -0.00001 0.00000 38 5PY 0.00000 0.00000 0.00000 0.00000 -0.00001 39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 3 H 1S 0.00001 0.00024 0.00000 0.00000 0.00018 46 2S 0.00000 0.00008 0.00000 0.00000 0.00008 47 3S 0.00000 0.00000 0.00000 0.00000 0.00000 48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 4PY 0.00000 0.00002 0.00000 0.00000 0.00000 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001 51 5PX 0.00000 0.00000 0.00000 -0.00001 0.00000 52 5PY 0.00000 0.00000 0.00000 0.00000 -0.00001 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 2 H 1S 0.07166 32 2S 0.07234 0.14889 33 3S 0.01214 0.03847 0.01746 34 4PX 0.00000 0.00000 0.00000 0.00008 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00051 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00011 0.00000 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00028 39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 3 H 1S 0.00000 -0.00061 -0.00138 0.00000 0.00000 46 2S -0.00061 -0.00622 -0.00624 0.00000 -0.00006 47 3S -0.00138 -0.00624 -0.00365 0.00000 -0.00005 48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 4PY 0.00000 -0.00006 -0.00005 0.00000 0.00000 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PY -0.00011 -0.00080 -0.00041 0.00000 -0.00001 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D+2 0.00000 -0.00003 -0.00001 0.00000 0.00000 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PZ 0.00014 37 5PX 0.00000 0.00042 38 5PY 0.00000 0.00000 0.00045 39 5PZ 0.00012 0.00000 0.00000 0.00041 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 3 H 1S 0.00000 0.00000 -0.00011 0.00000 0.00000 46 2S 0.00000 0.00000 -0.00080 0.00000 0.00000 47 3S 0.00000 0.00000 -0.00041 0.00000 0.00000 48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 4PY 0.00000 0.00000 -0.00001 0.00000 0.00000 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX 0.00000 0.00003 0.00000 0.00000 0.00000 52 5PY 0.00000 0.00000 -0.00009 0.00000 0.00000 53 5PZ 0.00000 0.00000 0.00000 0.00001 0.00000 54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 6D+1 0.00000 42 6D-1 0.00000 0.00002 43 6D+2 0.00000 0.00000 0.00002 44 6D-2 0.00000 0.00000 0.00000 0.00001 45 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.07166 46 2S 0.00000 0.00000 -0.00003 0.00000 0.07234 47 3S 0.00000 0.00000 -0.00001 0.00000 0.01214 48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 2S 0.14889 47 3S 0.03847 0.01746 48 4PX 0.00000 0.00000 0.00008 49 4PY 0.00000 0.00000 0.00000 0.00051 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00014 51 5PX 0.00000 0.00000 0.00011 0.00000 0.00000 52 5PY 0.00000 0.00000 0.00000 0.00028 0.00000 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00012 54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 5PX 0.00042 52 5PY 0.00000 0.00045 53 5PZ 0.00000 0.00000 0.00041 54 6D 0 0.00000 0.00000 0.00000 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 56 6D-1 0.00002 57 6D+2 0.00000 0.00002 58 6D-2 0.00000 0.00000 0.00001 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.96409 0.98233 0.98176 0.00057 2 2S 0.84121 0.45950 0.38171 0.07778 3 3S 0.17018 0.09272 0.07746 0.01525 4 4S 0.43520 0.25412 0.18109 0.07303 5 5PX 0.23368 0.23368 0.00000 0.23368 6 5PY 0.29086 0.14543 0.14543 0.00000 7 5PZ 0.21912 0.20660 0.01252 0.19407 8 6PX 0.44606 0.44606 0.00000 0.44606 9 6PY 0.52439 0.26220 0.26220 0.00000 10 6PZ 0.43064 0.40502 0.02562 0.37941 11 7PX 0.29665 0.29665 0.00000 0.29665 12 7PY 0.18232 0.09116 0.09116 0.00000 13 7PZ 0.23389 0.22374 0.01015 0.21358 14 8D 0 0.00057 0.00038 0.00019 0.00019 15 8D+1 0.00001 0.00001 0.00000 0.00001 16 8D-1 0.00366 0.00183 0.00183 0.00000 17 8D+2 0.00371 0.00218 0.00153 0.00065 18 8D-2 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00176 0.00117 0.00059 0.00059 20 9D+1 -0.00002 -0.00002 0.00000 -0.00002 21 9D-1 0.00826 0.00413 0.00413 0.00000 22 9D+2 0.01137 0.00720 0.00417 0.00303 23 9D-2 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00031 0.00014 0.00017 -0.00003 25 10F+1 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00003 0.00002 0.00002 0.00000 27 10F+2 0.00073 0.00034 0.00039 -0.00005 28 10F-2 0.00000 0.00000 0.00000 0.00000 29 10F+3 -0.00002 -0.00002 0.00000 -0.00002 30 10F-3 0.00055 0.00028 0.00028 0.00000 31 2 H 1S 0.25710 0.13204 0.12506 0.00698 32 2S 0.46686 0.23769 0.22917 0.00852 33 3S 0.09094 0.04444 0.04650 -0.00206 34 4PX 0.00149 0.00149 0.00000 0.00149 35 4PY 0.00640 0.00330 0.00310 0.00020 36 4PZ 0.00211 0.00138 0.00072 0.00066 37 5PX 0.00952 0.00952 0.00000 0.00952 38 5PY 0.00551 0.00276 0.00276 0.00000 39 5PZ 0.00816 0.00715 0.00101 0.00614 40 6D 0 0.00022 0.00020 0.00002 0.00018 41 6D+1 0.00011 0.00011 0.00000 0.00011 42 6D-1 0.00081 0.00054 0.00027 0.00027 43 6D+2 0.00045 0.00025 0.00019 0.00006 44 6D-2 0.00070 0.00070 0.00000 0.00070 45 3 H 1S 0.25710 0.13204 0.12506 0.00698 46 2S 0.46686 0.23769 0.22917 0.00852 47 3S 0.09094 0.04444 0.04650 -0.00206 48 4PX 0.00149 0.00149 0.00000 0.00149 49 4PY 0.00640 0.00330 0.00310 0.00020 50 4PZ 0.00211 0.00138 0.00072 0.00066 51 5PX 0.00952 0.00952 0.00000 0.00952 52 5PY 0.00551 0.00276 0.00276 0.00000 53 5PZ 0.00816 0.00715 0.00101 0.00614 54 6D 0 0.00022 0.00020 0.00002 0.00018 55 6D+1 0.00011 0.00011 0.00000 0.00011 56 6D-1 0.00081 0.00054 0.00027 0.00027 57 6D+2 0.00045 0.00025 0.00019 0.00006 58 6D-2 0.00070 0.00070 0.00000 0.00070 Condensed to atoms (all electrons): 1 2 3 1 C 5.513666 0.392774 0.392774 2 H 0.392774 0.486965 -0.029346 3 H 0.392774 -0.029346 0.486965 Atomic-Atomic Spin Densities. 1 2 3 1 C 1.939345 -0.002451 -0.002451 2 H -0.002451 0.029459 0.005771 3 H -0.002451 0.005771 0.029459 Mulliken charges and spin densities: 1 2 1 C -0.299214 1.934443 2 H 0.149607 0.032779 3 H 0.149607 0.032779 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.000000 2.000000 Electronic spatial extent (au): = 24.1458 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.5738 Tot= 0.5738 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.1634 YY= -5.8640 ZZ= -7.6558 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9357 YY= 1.3637 ZZ= -0.4281 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.8985 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3193 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.9450 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7326 YYYY= -13.2078 ZZZZ= -10.2228 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.4179 XXZZ= -3.3419 YYZZ= -4.0940 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.140519694204D+00 E-N=-1.027659313875D+02 KE= 3.888380732146D+01 Symmetry A1 KE= 3.577992683087D+01 Symmetry A2 KE=-6.623761233820D-22 Symmetry B1 KE= 1.146242074614D+00 Symmetry B2 KE= 1.957638415981D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -11.266198 16.029488 2 (A1)--O -0.940591 1.245506 3 (B2)--O -0.624207 0.978819 4 (A1)--O -0.447404 1.229939 5 (B1)--O -0.401928 1.146242 6 (A1)--V 0.157036 0.453273 7 (B2)--V 0.209034 0.411361 8 (A1)--V 0.385526 0.689727 9 (B2)--V 0.411878 0.574878 10 (B1)--V 0.435145 0.953081 11 (A1)--V 0.448052 0.989617 12 (A1)--V 0.605075 1.487407 13 (B2)--V 0.669208 1.507257 14 (A2)--V 0.709850 0.997628 15 (A1)--V 0.787462 1.072274 16 (B1)--V 0.794764 1.075436 17 (B2)--V 0.977927 1.216190 18 (A1)--V 1.063989 1.323730 19 (B1)--V 1.143899 1.362677 20 (B2)--V 1.232916 1.511872 21 (A2)--V 1.318036 1.478070 22 (A1)--V 1.399461 1.728520 23 (B2)--V 1.506204 2.183443 24 (A1)--V 1.813844 3.299214 25 (B1)--V 2.328059 5.068033 26 (A1)--V 2.346667 4.322278 27 (B2)--V 2.372602 3.427578 28 (A1)--V 2.446781 4.283533 29 (B2)--V 2.811802 4.292681 30 (A2)--V 2.876259 3.569552 31 (B1)--V 2.877640 3.325916 32 (A1)--V 2.899520 3.365633 33 (B2)--V 3.064796 3.900688 34 (B1)--V 3.087727 3.828658 35 (A1)--V 3.139630 4.051479 36 (A2)--V 3.208995 3.880161 37 (A1)--V 3.231885 4.339669 38 (B1)--V 3.280352 4.201475 39 (B2)--V 3.353678 4.272520 40 (A1)--V 3.565270 4.311383 41 (B2)--V 3.628065 4.689315 42 (A2)--V 3.796528 4.265246 43 (B1)--V 3.896121 4.304237 44 (A1)--V 3.959261 4.398209 45 (B2)--V 3.981087 4.409116 46 (B2)--V 4.147336 4.578971 47 (A2)--V 4.198810 4.662248 48 (A1)--V 4.217057 4.907231 49 (B1)--V 4.268240 4.689740 50 (A1)--V 4.836219 5.681943 51 (B2)--V 5.104987 6.216554 52 (A2)--V 5.184801 5.839511 53 (B1)--V 5.259380 5.775155 54 (A1)--V 5.405475 7.965560 55 (A1)--V 5.516925 6.599516 56 (B2)--V 5.833422 6.864276 57 (B2)--V 6.017378 6.795674 58 (A1)--V 11.371039 26.028649 Total kinetic energy from orbitals= 4.125998803032D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.39981 224.72879 80.18882 74.96146 2 H(1) 0.01257 28.09521 10.02507 9.37155 3 H(1) 0.01257 28.09521 10.02507 9.37155 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.692332 -1.080503 0.388172 2 Atom -0.052049 0.094014 -0.041965 3 Atom -0.052049 0.094014 -0.041965 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 -0.079664 3 Atom 0.000000 0.000000 0.079664 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.0805 -144.993 -51.737 -48.365 0.0000 1.0000 0.0000 1 C(13) Bbb 0.3882 52.089 18.587 17.375 0.0000 0.0000 1.0000 Bcc 0.6923 92.904 33.151 30.990 1.0000 0.0000 0.0000 Baa -0.0787 -41.995 -14.985 -14.008 0.0000 0.4188 0.9081 2 H(1) Bbb -0.0520 -27.771 -9.909 -9.263 1.0000 0.0000 0.0000 Bcc 0.1308 69.766 24.894 23.271 0.0000 0.9081 -0.4188 Baa -0.0787 -41.995 -14.985 -14.008 0.0000 -0.4188 0.9081 3 H(1) Bbb -0.0520 -27.771 -9.909 -9.263 1.0000 0.0000 0.0000 Bcc 0.1308 69.766 24.894 23.271 0.0000 0.9081 0.4188 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Mar 26 17:10:29 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C1H2(3)\LOOS\26-Mar-2019\ 0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,3\C\H,1,1.08097342\H,1 ,1.08097342,2,133.83742404\\Version=ES64L-G09RevD.01\State=3-B1\HF=-38 .9320398\MP2=-39.0552908\MP3=-39.0718542\PUHF=-38.9320398\PMP2-0=-39.0 552908\MP4SDQ=-39.0738148\CCSD=-39.0743206\CCSD(T)=-39.0777905\RMSD=4. 775e-09\PG=C02V [C2(C1),SGV(H2)]\\@ WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION. -- RUSSELL T. PACK, APRIL 1978 Job cpu time: 0 days 0 hours 0 minutes 38.8 seconds. File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 26 17:10:29 2019.