Entering Gaussian System, Link 0=g09 Input=H2O.inp Output=H2O.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41754/Gau-49113.inp" -scrdir="/mnt/beegfs/tmpdir/41754/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 49114. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 27-Mar-2019 ****************************************** ------------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) 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=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Wed Mar 27 18:29:42 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 OH H 1 OH 2 HOH Variables: OH 0.9621 HOH 103.71685 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= 16 1 1 AtmWgt= 15.9949146 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= 8.0000000 1.0000000 1.0000000 Leave Link 101 at Wed Mar 27 18:29:42 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 8 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.962102 3 1 0 0.934663 0.000000 -0.228137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.962102 0.000000 3 H 0.962102 1.513362 0.000000 Stoichiometry H2O Framework group C2V[C2(O),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 8 0 0.000000 0.000000 0.118840 2 1 0 0.000000 0.756681 -0.475361 3 1 0 0.000000 -0.756681 -0.475361 --------------------------------------------------------------------- Rotational constants (GHZ): 799.6146733 437.9012675 282.9476917 Leave Link 202 at Wed Mar 27 18:29:42 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 O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.224575418368 0.1533000000D+05 0.5198089434D-03 0.2299000000D+04 0.4020256215D-02 0.5224000000D+03 0.2071282673D-01 0.1473000000D+03 0.8101055358D-01 0.4755000000D+02 0.2359629851D+00 0.1676000000D+02 0.4426534455D+00 0.6207000000D+01 0.3570644227D+00 Atom O1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.224575418368 0.5224000000D+03 -0.4421150084D-04 0.1473000000D+03 -0.1225910413D-02 0.4755000000D+02 -0.1055177248D-01 0.1676000000D+02 -0.6744526326D-01 0.6207000000D+01 -0.1711986073D+00 0.6882000000D+00 0.1073298561D+01 Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.224575418368 0.1752000000D+01 0.1000000000D+01 Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.224575418368 0.2384000000D+00 0.1000000000D+01 Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.224575418368 0.3446000000D+02 0.4116348957D-01 0.7749000000D+01 0.2577628359D+00 0.2280000000D+01 0.8024192744D+00 Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.224575418368 0.7156000000D+00 0.1000000000D+01 Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.224575418368 0.2140000000D+00 0.1000000000D+01 Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.224575418368 0.2314000000D+01 0.1000000000D+01 Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.224575418368 0.6450000000D+00 0.1000000000D+01 Atom O1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.224575418368 0.1428000000D+01 0.1000000000D+01 Atom H2 Shell 11 S 3 bf 31 - 31 0.000000000000 1.429920183864 -0.898301673472 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 1.429920183864 -0.898301673472 0.3258000000D+00 0.1000000000D+01 Atom H2 Shell 13 S 1 bf 33 - 33 0.000000000000 1.429920183864 -0.898301673472 0.1027000000D+00 0.1000000000D+01 Atom H2 Shell 14 P 1 bf 34 - 36 0.000000000000 1.429920183864 -0.898301673472 0.1407000000D+01 0.1000000000D+01 Atom H2 Shell 15 P 1 bf 37 - 39 0.000000000000 1.429920183864 -0.898301673472 0.3880000000D+00 0.1000000000D+01 Atom H2 Shell 16 D 1 bf 40 - 44 0.000000000000 1.429920183864 -0.898301673472 0.1057000000D+01 0.1000000000D+01 Atom H3 Shell 17 S 3 bf 45 - 45 0.000000000000 -1.429920183864 -0.898301673472 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 -1.429920183864 -0.898301673472 0.3258000000D+00 0.1000000000D+01 Atom H3 Shell 19 S 1 bf 47 - 47 0.000000000000 -1.429920183864 -0.898301673472 0.1027000000D+00 0.1000000000D+01 Atom H3 Shell 20 P 1 bf 48 - 50 0.000000000000 -1.429920183864 -0.898301673472 0.1407000000D+01 0.1000000000D+01 Atom H3 Shell 21 P 1 bf 51 - 53 0.000000000000 -1.429920183864 -0.898301673472 0.3880000000D+00 0.1000000000D+01 Atom H3 Shell 22 D 1 bf 54 - 58 0.000000000000 -1.429920183864 -0.898301673472 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 5 beta electrons nuclear repulsion energy 9.1500165173 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Wed Mar 27 18:29:42 2019, MaxMem= 33554432 cpu: 0.1 (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= 3.59D-03 NBF= 23 7 11 17 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 11 17 Leave Link 302 at Wed Mar 27 18:29:42 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 18:29:42 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+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= -76.1514155400566 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) The electronic state of the initial guess is 1-A1. Leave Link 401 at Wed Mar 27 18:29:43 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=3462475. 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= -75.9653461709017 DIIS: error= 7.93D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -75.9653461709017 IErMin= 1 ErrMin= 7.93D-02 ErrMax= 7.93D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-01 BMatP= 2.03D-01 IDIUse=3 WtCom= 2.07D-01 WtEn= 7.93D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.526 Goal= None Shift= 0.000 GapD= 0.526 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=3.56D-03 MaxDP=6.61D-02 OVMax= 1.26D-01 Cycle 2 Pass 1 IDiag 1: E= -76.0228728356065 Delta-E= -0.057526664705 Rises=F Damp=F DIIS: error= 4.71D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -76.0228728356065 IErMin= 2 ErrMin= 4.71D-02 ErrMax= 4.71D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-02 BMatP= 2.03D-01 IDIUse=3 WtCom= 5.29D-01 WtEn= 4.71D-01 Coeff-Com: 0.317D+00 0.683D+00 Coeff-En: 0.156D+00 0.844D+00 Coeff: 0.241D+00 0.759D+00 Gap= 0.673 Goal= None Shift= 0.000 RMSDP=1.89D-03 MaxDP=3.89D-02 DE=-5.75D-02 OVMax= 5.76D-02 Cycle 3 Pass 1 IDiag 1: E= -76.0546300038239 Delta-E= -0.031757168217 Rises=F Damp=F DIIS: error= 1.32D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -76.0546300038239 IErMin= 3 ErrMin= 1.32D-02 ErrMax= 1.32D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-03 BMatP= 5.62D-02 IDIUse=3 WtCom= 8.68D-01 WtEn= 1.32D-01 Coeff-Com: -0.304D-01 0.167D+00 0.863D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.264D-01 0.145D+00 0.881D+00 Gap= 0.642 Goal= None Shift= 0.000 RMSDP=3.76D-04 MaxDP=6.36D-03 DE=-3.18D-02 OVMax= 1.42D-02 Cycle 4 Pass 1 IDiag 1: E= -76.0567152163462 Delta-E= -0.002085212522 Rises=F Damp=F DIIS: error= 1.39D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -76.0567152163462 IErMin= 4 ErrMin= 1.39D-03 ErrMax= 1.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-05 BMatP= 3.42D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.39D-02 Coeff-Com: 0.651D-02-0.669D-01-0.210D+00 0.127D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.642D-02-0.659D-01-0.207D+00 0.127D+01 Gap= 0.645 Goal= None Shift= 0.000 RMSDP=7.07D-05 MaxDP=1.12D-03 DE=-2.09D-03 OVMax= 2.02D-03 Cycle 5 Pass 1 IDiag 1: E= -76.0567442807774 Delta-E= -0.000029064431 Rises=F Damp=F DIIS: error= 2.43D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -76.0567442807774 IErMin= 5 ErrMin= 2.43D-04 ErrMax= 2.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-07 BMatP= 2.98D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.43D-03 Coeff-Com: 0.376D-03 0.274D-02-0.927D-03-0.244D+00 0.124D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.375D-03 0.273D-02-0.924D-03-0.244D+00 0.124D+01 Gap= 0.646 Goal= None Shift= 0.000 RMSDP=1.82D-05 MaxDP=2.60D-04 DE=-2.91D-05 OVMax= 6.13D-04 Cycle 6 Pass 1 IDiag 1: E= -76.0567454961701 Delta-E= -0.000001215393 Rises=F Damp=F DIIS: error= 3.32D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -76.0567454961701 IErMin= 6 ErrMin= 3.32D-05 ErrMax= 3.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 6.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-03 0.104D-02 0.470D-02 0.169D-01-0.284D+00 0.126D+01 Coeff: -0.220D-03 0.104D-02 0.470D-02 0.169D-01-0.284D+00 0.126D+01 Gap= 0.646 Goal= None Shift= 0.000 RMSDP=3.44D-06 MaxDP=5.43D-05 DE=-1.22D-06 OVMax= 1.21D-04 Cycle 7 Pass 1 IDiag 1: E= -76.0567455300830 Delta-E= -0.000000033913 Rises=F Damp=F DIIS: error= 4.95D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -76.0567455300830 IErMin= 7 ErrMin= 4.95D-06 ErrMax= 4.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-10 BMatP= 1.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-04-0.353D-03-0.913D-03 0.121D-01-0.230D-01-0.158D+00 Coeff-Com: 0.117D+01 Coeff: 0.176D-04-0.353D-03-0.913D-03 0.121D-01-0.230D-01-0.158D+00 Coeff: 0.117D+01 Gap= 0.646 Goal= None Shift= 0.000 RMSDP=4.72D-07 MaxDP=7.53D-06 DE=-3.39D-08 OVMax= 2.04D-05 Cycle 8 Pass 1 IDiag 1: E= -76.0567455311895 Delta-E= -0.000000001106 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -76.0567455311895 IErMin= 8 ErrMin= 1.47D-06 ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-11 BMatP= 5.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.580D-05 0.597D-04 0.677D-04-0.499D-02 0.223D-01-0.119D-01 Coeff-Com: -0.372D+00 0.137D+01 Coeff: 0.580D-05 0.597D-04 0.677D-04-0.499D-02 0.223D-01-0.119D-01 Coeff: -0.372D+00 0.137D+01 Gap= 0.646 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=1.92D-06 DE=-1.11D-09 OVMax= 4.80D-06 Cycle 9 Pass 1 IDiag 1: E= -76.0567455312588 Delta-E= -0.000000000069 Rises=F Damp=F DIIS: error= 2.20D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -76.0567455312588 IErMin= 9 ErrMin= 2.20D-07 ErrMax= 2.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-13 BMatP= 3.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-05-0.683D-05 0.199D-06 0.933D-03-0.425D-02 0.281D-02 Coeff-Com: 0.831D-01-0.387D+00 0.130D+01 Coeff: -0.168D-05-0.683D-05 0.199D-06 0.933D-03-0.425D-02 0.281D-02 Coeff: 0.831D-01-0.387D+00 0.130D+01 Gap= 0.646 Goal= None Shift= 0.000 RMSDP=1.85D-08 MaxDP=2.36D-07 DE=-6.93D-11 OVMax= 6.22D-07 Cycle 10 Pass 1 IDiag 1: E= -76.0567455312604 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 4.08D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -76.0567455312604 IErMin=10 ErrMin= 4.08D-08 ErrMax= 4.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-14 BMatP= 5.94D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.489D-06 0.156D-06-0.402D-05-0.186D-03 0.893D-03-0.103D-02 Coeff-Com: -0.163D-01 0.901D-01-0.465D+00 0.139D+01 Coeff: 0.489D-06 0.156D-06-0.402D-05-0.186D-03 0.893D-03-0.103D-02 Coeff: -0.163D-01 0.901D-01-0.465D+00 0.139D+01 Gap= 0.646 Goal= None Shift= 0.000 RMSDP=6.42D-09 MaxDP=1.33D-07 DE=-1.58D-12 OVMax= 1.99D-07 SCF Done: E(ROHF) = -76.0567455313 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0009 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.598795975268D+01 PE=-1.990253012526D+02 EE= 3.783057945134D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Mar 27 18:29:43 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 58 NOA= 5 NOB= 5 NVA= 53 NVB= 53 Singles contribution to E2= -0.2620763665D-15 Leave Link 801 at Wed Mar 27 18:29:43 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 5 LenV= 33270608 LASXX= 116203 LTotXX= 116203 LenRXX= 240893 LTotAB= 124690 MaxLAS= 441090 LenRXY= 0 NonZer= 357096 LenScr= 1048576 LnRSAI= 441090 LnScr1= 1310720 LExtra= 0 Total= 3041279 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 5. (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= 5 LenV= 33270608 LASXX= 116203 LTotXX= 116203 LenRXX= 220069 LTotAB= 103866 MaxLAS= 441090 LenRXY= 0 NonZer= 336272 LenScr= 917504 LnRSAI= 441090 LnScr1= 1310720 LExtra= 0 Total= 2889383 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 5. (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 = 0.7717522353D-02 E2= -0.3332302885D-01 alpha-beta T2 = 0.4532425743D-01 E2= -0.2088287180D+00 beta-beta T2 = 0.7717522353D-02 E2= -0.3332302885D-01 ANorm= 0.1029931698D+01 E2 = -0.2754747757D+00 EUMP2 = -0.76332220306955D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.76056745531D+02 E(PMP2)= -0.76332220307D+02 Leave Link 804 at Wed Mar 27 18:29:44 2019, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. 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= 70 NAB= 25 NAA= 10 NBB= 10. DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. MP4(R+Q)= 0.78207210D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 2.7349791D-02 conv= 1.00D-05. RLE energy= -0.2716550958 E3= -0.39473334D-02 EROMP3= -0.76336167640D+02 E4(SDQ)= -0.20645640D-02 ROMP4(SDQ)= -0.76338232204D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.27160139 E(Corr)= -76.328346919 NORM(A)= 0.10289074D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.7091242D-01 conv= 1.00D-05. RLE energy= -0.2722974473 DE(Corr)= -0.27539982 E(CORR)= -76.332145352 Delta=-3.80D-03 NORM(A)= 0.10289853D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.4602341D-01 conv= 1.00D-05. RLE energy= -0.2775554561 DE(Corr)= -0.27623101 E(CORR)= -76.332976546 Delta=-8.31D-04 NORM(A)= 0.10305426D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 6.6211649D-02 conv= 1.00D-05. RLE energy= -0.2817987365 DE(Corr)= -0.27893407 E(CORR)= -76.335679598 Delta=-2.70D-03 NORM(A)= 0.10324791D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.1977609D-02 conv= 1.00D-05. RLE energy= -0.2810106572 DE(Corr)= -0.28157577 E(CORR)= -76.338321305 Delta=-2.64D-03 NORM(A)= 0.10321286D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 3.3956894D-03 conv= 1.00D-05. RLE energy= -0.2811819252 DE(Corr)= -0.28106959 E(CORR)= -76.337815117 Delta= 5.06D-04 NORM(A)= 0.10322140D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 2.0872355D-04 conv= 1.00D-05. RLE energy= -0.2811815754 DE(Corr)= -0.28118258 E(CORR)= -76.337928114 Delta=-1.13D-04 NORM(A)= 0.10322149D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 5.1382451D-05 conv= 1.00D-05. RLE energy= -0.2811825289 DE(Corr)= -0.28118254 E(CORR)= -76.337928075 Delta= 3.90D-08 NORM(A)= 0.10322152D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 2.4871730D-05 conv= 1.00D-05. RLE energy= -0.2811823508 DE(Corr)= -0.28118226 E(CORR)= -76.337927794 Delta= 2.81D-07 NORM(A)= 0.10322154D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 6.0881273D-06 conv= 1.00D-05. RLE energy= -0.2811823957 DE(Corr)= -0.28118234 E(CORR)= -76.337927870 Delta=-7.56D-08 NORM(A)= 0.10322155D+01 CI/CC converged in 10 iterations to DelEn=-7.56D-08 Conv= 1.00D-07 ErrA1= 6.09D-06 Conv= 1.00D-05 Largest amplitude= 4.77D-02 Time for triples= 27.30 seconds. T4(CCSD)= -0.80136625D-02 T5(CCSD)= 0.19448436D-03 CCSD(T)= -0.76345747048D+02 Discarding MO integrals. Leave Link 913 at Wed Mar 27 18:33:27 2019, MaxMem= 33554432 cpu: 30.5 (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) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.55599 -1.34376 -0.70561 -0.57838 -0.50435 Alpha virt. eigenvalues -- 0.14161 0.20377 0.54086 0.60227 0.66856 Alpha virt. eigenvalues -- 0.78722 0.79596 0.80563 0.86180 0.95136 Alpha virt. eigenvalues -- 1.13624 1.19658 1.52068 1.56051 2.03856 Alpha virt. eigenvalues -- 2.05882 2.06240 2.17146 2.23468 2.58348 Alpha virt. eigenvalues -- 2.96203 3.34837 3.48474 3.58505 3.65447 Alpha virt. eigenvalues -- 3.79557 3.87340 3.88557 3.96109 4.01670 Alpha virt. eigenvalues -- 4.07185 4.18760 4.30220 4.37239 4.58508 Alpha virt. eigenvalues -- 4.67993 4.85575 5.14623 5.24857 5.52263 Alpha virt. eigenvalues -- 6.04582 6.56271 6.90479 6.93346 7.00373 Alpha virt. eigenvalues -- 7.00968 7.03102 7.17329 7.22903 7.44766 Alpha virt. eigenvalues -- 7.78558 8.27394 12.79311 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -20.55599 -1.34376 -0.70561 -0.57838 -0.50435 1 1 O 1S 0.97686 -0.20110 0.00000 -0.06649 0.00000 2 2S -0.00819 0.48662 0.00000 0.17318 0.00000 3 3S 0.04349 0.13229 0.00000 0.05385 0.00000 4 4S 0.00119 0.28455 0.00000 0.27823 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.35720 6 5PY 0.00000 0.00000 0.28240 0.00000 0.00000 7 5PZ -0.00190 -0.04424 0.00000 0.31216 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.44443 9 6PY 0.00000 0.00000 0.34070 0.00000 0.00000 10 6PZ 0.00151 -0.06370 0.00000 0.38169 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.37575 12 7PY 0.00000 0.00000 0.16102 0.00000 0.00000 13 7PZ 0.00015 -0.01242 0.00000 0.27594 0.00000 14 8D 0 0.00002 0.00107 0.00000 -0.00559 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00521 16 8D-1 0.00000 0.00000 -0.01310 0.00000 0.00000 17 8D+2 -0.00004 -0.00375 0.00000 0.00325 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.00018 0.00304 0.00000 -0.01828 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01810 21 9D-1 0.00000 0.00000 -0.02277 0.00000 0.00000 22 9D+2 0.00050 -0.00753 0.00000 0.00576 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 -0.00001 0.00083 0.00000 0.00076 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00161 26 10F-1 0.00000 0.00000 0.00030 0.00000 0.00000 27 10F+2 -0.00010 0.00285 0.00000 -0.00312 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 -0.00398 30 10F-3 0.00000 0.00000 -0.00332 0.00000 0.00000 31 2 H 1S 0.00050 0.08867 0.14122 -0.08652 0.00000 32 2S 0.00102 0.07293 0.21928 -0.14047 0.00000 33 3S -0.00025 0.00630 0.06256 -0.02670 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00994 35 4PY -0.00024 -0.01036 -0.00919 0.00948 0.00000 36 4PZ 0.00014 0.00744 0.01275 0.00055 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.03120 38 5PY -0.00045 -0.00986 -0.01915 0.02165 0.00000 39 5PZ 0.00031 0.00507 0.02392 0.01198 0.00000 40 6D 0 -0.00006 -0.00003 0.00207 0.00216 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00288 42 6D-1 0.00011 -0.00194 -0.00566 0.00077 0.00000 43 6D+2 0.00001 -0.00134 -0.00304 0.00327 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00413 45 3 H 1S 0.00050 0.08867 -0.14122 -0.08652 0.00000 46 2S 0.00102 0.07293 -0.21928 -0.14047 0.00000 47 3S -0.00025 0.00630 -0.06256 -0.02670 0.00000 48 4PX 0.00000 0.00000 0.00000 0.00000 0.00994 49 4PY 0.00024 0.01036 -0.00919 -0.00948 0.00000 50 4PZ 0.00014 0.00744 -0.01275 0.00055 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 0.03120 52 5PY 0.00045 0.00986 -0.01915 -0.02165 0.00000 53 5PZ 0.00031 0.00507 -0.02392 0.01198 0.00000 54 6D 0 -0.00006 -0.00003 -0.00207 0.00216 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00288 56 6D-1 -0.00011 0.00194 -0.00566 -0.00077 0.00000 57 6D+2 0.00001 -0.00134 0.00304 0.00327 0.00000 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00413 6 7 8 9 10 (A1)--V (B2)--V (B2)--V (A1)--V (A1)--V Eigenvalues -- 0.14161 0.20377 0.54086 0.60227 0.66856 1 1 O 1S -0.06939 0.00000 0.00000 0.05312 0.00448 2 2S 0.09852 0.00000 0.00000 -0.19354 0.07053 3 3S 0.03830 0.00000 0.00000 -0.02938 -0.04202 4 4S 1.53062 0.00000 0.00000 -0.69566 4.57354 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 -0.13684 -0.10699 0.00000 0.00000 7 5PZ -0.08054 0.00000 0.00000 0.09717 0.24627 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 -0.20190 -0.27473 0.00000 0.00000 10 6PZ -0.19419 0.00000 0.00000 0.16076 0.10770 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 -0.83460 -1.22350 0.00000 0.00000 13 7PZ -0.46038 0.00000 0.00000 0.66418 -2.66889 14 8D 0 0.00102 0.00000 0.00000 -0.00565 -0.01622 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 -0.00296 -0.02732 0.00000 0.00000 17 8D+2 0.00239 0.00000 0.00000 -0.01953 0.02281 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00954 0.00000 0.00000 0.00828 0.08974 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.05970 0.13719 0.00000 0.00000 22 9D+2 -0.05035 0.00000 0.00000 0.03214 -0.27746 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00413 0.00000 0.00000 -0.00894 0.01112 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 -0.00090 -0.01497 0.00000 0.00000 27 10F+2 0.00855 0.00000 0.00000 -0.01659 0.03153 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 0.00278 0.01543 0.00000 0.00000 31 2 H 1S -0.02744 0.01791 0.09893 0.08077 0.03394 32 2S -0.27506 0.13339 1.53680 1.42225 -2.28265 33 3S -0.91806 1.76149 -0.60588 -0.59073 -0.46194 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 4PY -0.00576 0.01193 -0.04650 -0.03036 0.02343 36 4PZ 0.00179 -0.01066 0.02980 0.01694 -0.01260 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 5PY 0.14032 -0.13260 -0.03907 0.20680 0.93601 39 5PZ -0.10976 0.10699 -0.02424 0.05546 -0.62298 40 6D 0 -0.00407 -0.00052 -0.00424 0.01218 0.00276 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.01747 -0.00944 -0.02941 -0.00889 0.06461 43 6D+2 0.00822 -0.00892 -0.01438 -0.00891 0.05130 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 3 H 1S -0.02744 -0.01791 -0.09893 0.08077 0.03394 46 2S -0.27506 -0.13339 -1.53680 1.42225 -2.28265 47 3S -0.91806 -1.76149 0.60588 -0.59073 -0.46194 48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 4PY 0.00576 0.01193 -0.04650 0.03036 -0.02343 50 4PZ 0.00179 0.01066 -0.02980 0.01694 -0.01260 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PY -0.14032 -0.13260 -0.03907 -0.20680 -0.93601 53 5PZ -0.10976 -0.10699 0.02424 0.05546 -0.62298 54 6D 0 -0.00407 0.00052 0.00424 0.01218 0.00276 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 -0.01747 -0.00944 -0.02941 0.00889 -0.06461 57 6D+2 0.00822 0.00892 0.01438 -0.00891 0.05130 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (B1)--V (A1)--V (B2)--V (A2)--V (B1)--V Eigenvalues -- 0.78722 0.79596 0.80563 0.86180 0.95136 1 1 O 1S 0.00000 0.02835 0.00000 0.00000 0.00000 2 2S 0.00000 -0.11165 0.00000 0.00000 0.00000 3 3S 0.00000 -0.01896 0.00000 0.00000 0.00000 4 4S 0.00000 -0.66775 0.00000 0.00000 0.00000 5 5PX -0.25883 0.00000 0.00000 0.00000 0.02209 6 5PY 0.00000 0.00000 -0.27658 0.00000 0.00000 7 5PZ 0.00000 0.05343 0.00000 0.00000 0.00000 8 6PX -0.77337 0.00000 0.00000 0.00000 0.04883 9 6PY 0.00000 0.00000 0.01364 0.00000 0.00000 10 6PZ 0.00000 0.14981 0.00000 0.00000 0.00000 11 7PX 1.16236 0.00000 0.00000 0.00000 1.14204 12 7PY 0.00000 0.00000 2.95486 0.00000 0.00000 13 7PZ 0.00000 1.31625 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.03669 0.00000 0.00000 0.00000 15 8D+1 0.00849 0.00000 0.00000 0.00000 0.02432 16 8D-1 0.00000 0.00000 0.02614 0.00000 0.00000 17 8D+2 0.00000 0.00930 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.02705 0.00000 19 9D 0 0.00000 -0.13952 0.00000 0.00000 0.00000 20 9D+1 -0.03546 0.00000 0.00000 0.00000 -0.00390 21 9D-1 0.00000 0.00000 -0.45926 0.00000 0.00000 22 9D+2 0.00000 -0.06375 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 -0.02805 0.00000 24 10F 0 0.00000 0.01595 0.00000 0.00000 0.00000 25 10F+1 0.00286 0.00000 0.00000 0.00000 0.00587 26 10F-1 0.00000 0.00000 0.02711 0.00000 0.00000 27 10F+2 0.00000 -0.00225 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.01606 0.00000 29 10F+3 -0.00631 0.00000 0.00000 0.00000 -0.01807 30 10F-3 0.00000 0.00000 -0.02115 0.00000 0.00000 31 2 H 1S 0.00000 -0.00915 0.03108 0.00000 0.00000 32 2S 0.00000 0.94195 -1.63675 0.00000 0.00000 33 3S 0.00000 -0.24944 -1.46560 0.00000 0.00000 34 4PX -0.01327 0.00000 0.00000 -0.06044 0.07239 35 4PY 0.00000 0.02190 0.04147 0.00000 0.00000 36 4PZ 0.00000 0.03805 -0.03380 0.00000 0.00000 37 5PX 0.02025 0.00000 0.00000 0.84648 -1.00179 38 5PY 0.00000 -0.53989 0.91791 0.00000 0.00000 39 5PZ 0.00000 -0.67539 -0.75676 0.00000 0.00000 40 6D 0 0.00000 -0.04223 -0.00290 0.00000 0.00000 41 6D+1 -0.01418 0.00000 0.00000 0.02478 -0.00337 42 6D-1 0.00000 0.02350 0.09187 0.00000 0.00000 43 6D+2 0.00000 -0.03035 0.06035 0.00000 0.00000 44 6D-2 0.01925 0.00000 0.00000 -0.01211 0.03994 45 3 H 1S 0.00000 -0.00915 -0.03108 0.00000 0.00000 46 2S 0.00000 0.94195 1.63675 0.00000 0.00000 47 3S 0.00000 -0.24944 1.46560 0.00000 0.00000 48 4PX -0.01327 0.00000 0.00000 0.06044 0.07239 49 4PY 0.00000 -0.02190 0.04147 0.00000 0.00000 50 4PZ 0.00000 0.03805 0.03380 0.00000 0.00000 51 5PX 0.02025 0.00000 0.00000 -0.84648 -1.00179 52 5PY 0.00000 0.53989 0.91791 0.00000 0.00000 53 5PZ 0.00000 -0.67539 0.75676 0.00000 0.00000 54 6D 0 0.00000 -0.04223 0.00290 0.00000 0.00000 55 6D+1 -0.01418 0.00000 0.00000 -0.02478 -0.00337 56 6D-1 0.00000 -0.02350 0.09187 0.00000 0.00000 57 6D+2 0.00000 -0.03035 -0.06035 0.00000 0.00000 58 6D-2 -0.01925 0.00000 0.00000 -0.01211 -0.03994 16 17 18 19 20 (A1)--V (B2)--V (B2)--V (A1)--V (B1)--V Eigenvalues -- 1.13624 1.19658 1.52068 1.56051 2.03856 1 1 O 1S 0.05885 0.00000 0.00000 -0.02891 0.00000 2 2S -0.82368 0.00000 0.00000 0.88201 0.00000 3 3S -0.26781 0.00000 0.00000 0.25058 0.00000 4 4S 6.99146 0.00000 0.00000 1.92850 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00737 6 5PY 0.00000 0.02605 0.19615 0.00000 0.00000 7 5PZ -0.05111 0.00000 0.00000 -0.18282 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.04636 9 6PY 0.00000 0.16504 1.21702 0.00000 0.00000 10 6PZ -1.04800 0.00000 0.00000 -0.62567 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.70587 12 7PY 0.00000 1.62439 0.84023 0.00000 0.00000 13 7PZ -1.70614 0.00000 0.00000 -0.28611 0.00000 14 8D 0 0.00062 0.00000 0.00000 0.00218 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01446 16 8D-1 0.00000 0.00336 0.00017 0.00000 0.00000 17 8D+2 0.01153 0.00000 0.00000 0.00984 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.03446 0.00000 0.00000 0.00564 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 1.16972 21 9D-1 0.00000 -0.07076 0.05855 0.00000 0.00000 22 9D+2 -0.28560 0.00000 0.00000 0.24659 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.04092 0.00000 0.00000 -0.02391 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.01369 26 10F-1 0.00000 -0.00449 -0.00625 0.00000 0.00000 27 10F+2 0.07786 0.00000 0.00000 -0.05165 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 0.00209 30 10F-3 0.00000 -0.01173 0.00333 0.00000 0.00000 31 2 H 1S 0.02899 0.00920 -0.13694 -0.10960 0.00000 32 2S -2.90491 -0.88716 -1.39402 -0.91448 0.00000 33 3S -0.60886 -0.06565 -0.75831 -0.28110 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 -0.04133 35 4PY 0.07638 0.06923 -0.07247 -0.12834 0.00000 36 4PZ -0.07774 0.05901 0.05692 0.09996 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.67182 38 5PY 1.14684 -0.63076 1.45637 1.04727 0.00000 39 5PZ -0.74298 -1.04658 -1.06373 -0.82623 0.00000 40 6D 0 -0.04064 -0.01210 0.00783 -0.00223 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.07131 42 6D-1 0.15362 0.01125 0.08413 -0.03645 0.00000 43 6D+2 0.09937 0.00245 0.05256 -0.00817 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.02437 45 3 H 1S 0.02899 -0.00920 0.13694 -0.10960 0.00000 46 2S -2.90491 0.88716 1.39402 -0.91448 0.00000 47 3S -0.60886 0.06565 0.75831 -0.28110 0.00000 48 4PX 0.00000 0.00000 0.00000 0.00000 -0.04133 49 4PY -0.07638 0.06923 -0.07247 0.12834 0.00000 50 4PZ -0.07774 -0.05901 -0.05692 0.09996 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 0.67182 52 5PY -1.14684 -0.63076 1.45637 -1.04727 0.00000 53 5PZ -0.74298 1.04658 1.06373 -0.82623 0.00000 54 6D 0 -0.04064 0.01210 -0.00783 -0.00223 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.07131 56 6D-1 -0.15362 0.01125 0.08413 0.03645 0.00000 57 6D+2 0.09937 -0.00245 -0.05256 -0.00817 0.00000 58 6D-2 0.00000 0.00000 0.00000 0.00000 -0.02437 21 22 23 24 25 (B2)--V (A2)--V (A1)--V (A1)--V (A1)--V Eigenvalues -- 2.05882 2.06240 2.17146 2.23468 2.58348 1 1 O 1S 0.00000 0.00000 0.01682 0.02123 -0.05590 2 2S 0.00000 0.00000 0.40790 0.28318 -0.38580 3 3S 0.00000 0.00000 0.05539 -0.03873 -0.01599 4 4S 0.00000 0.00000 2.46510 6.83729 -0.32426 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY -0.02039 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 -0.05720 -0.11654 -0.20755 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY -1.85262 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 -0.42047 -0.94362 0.31976 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY -2.76775 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 -0.30157 -2.74138 0.26783 14 8D 0 0.00000 0.00000 0.00887 -0.00188 0.00475 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.01239 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00346 0.00264 0.02170 18 8D-2 0.00000 -0.01487 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 -1.01682 0.89469 -0.21354 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 1.74159 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 -0.91786 -1.14910 -0.42481 23 9D-2 0.00000 1.23366 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.04335 0.02468 -0.04967 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 -0.11826 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.05882 0.08259 -0.11416 28 10F-2 0.00000 -0.02018 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.08643 0.00000 0.00000 0.00000 0.00000 31 2 H 1S -0.41922 0.00000 0.23464 0.23666 -0.93558 32 2S 4.51691 0.00000 -1.72170 -4.23754 1.31110 33 3S 0.25010 0.00000 -0.02030 -0.14604 -0.35427 34 4PX 0.00000 0.05664 0.00000 0.00000 0.00000 35 4PY -0.15777 0.00000 0.09993 0.05793 -0.10950 36 4PZ 0.16730 0.00000 0.04672 -0.06022 0.08866 37 5PX 0.00000 -0.60789 0.00000 0.00000 0.00000 38 5PY -1.76777 0.00000 0.25342 1.54219 -0.17825 39 5PZ 1.27647 0.00000 -1.01234 -0.75106 -0.02760 40 6D 0 -0.00284 0.00000 -0.04830 0.01230 0.03516 41 6D+1 0.00000 0.01363 0.00000 0.00000 0.00000 42 6D-1 -0.26751 0.00000 0.05776 0.11983 0.08209 43 6D+2 -0.15244 0.00000 0.00896 0.06739 -0.14884 44 6D-2 0.00000 0.05645 0.00000 0.00000 0.00000 45 3 H 1S 0.41922 0.00000 0.23464 0.23666 -0.93558 46 2S -4.51691 0.00000 -1.72170 -4.23754 1.31110 47 3S -0.25010 0.00000 -0.02030 -0.14604 -0.35427 48 4PX 0.00000 -0.05664 0.00000 0.00000 0.00000 49 4PY -0.15777 0.00000 -0.09993 -0.05793 0.10950 50 4PZ -0.16730 0.00000 0.04672 -0.06022 0.08866 51 5PX 0.00000 0.60789 0.00000 0.00000 0.00000 52 5PY -1.76777 0.00000 -0.25342 -1.54219 0.17825 53 5PZ -1.27647 0.00000 -1.01234 -0.75106 -0.02760 54 6D 0 0.00284 0.00000 -0.04830 0.01230 0.03516 55 6D+1 0.00000 -0.01363 0.00000 0.00000 0.00000 56 6D-1 -0.26751 0.00000 -0.05776 -0.11983 -0.08209 57 6D+2 0.15244 0.00000 0.00896 0.06739 -0.14884 58 6D-2 0.00000 0.05645 0.00000 0.00000 0.00000 26 27 28 29 30 (B2)--V (B1)--V (A1)--V (A2)--V (B2)--V Eigenvalues -- 2.96203 3.34837 3.48474 3.58505 3.65447 1 1 O 1S 0.00000 0.00000 0.00111 0.00000 0.00000 2 2S 0.00000 0.00000 0.03977 0.00000 0.00000 3 3S 0.00000 0.00000 -0.01059 0.00000 0.00000 4 4S 0.00000 0.00000 0.98732 0.00000 0.00000 5 5PX 0.00000 -0.08806 0.00000 0.00000 0.00000 6 5PY -0.31654 0.00000 0.00000 0.00000 -0.00678 7 5PZ 0.00000 0.00000 0.06848 0.00000 0.00000 8 6PX 0.00000 0.05592 0.00000 0.00000 0.00000 9 6PY 0.41916 0.00000 0.00000 0.00000 0.10632 10 6PZ 0.00000 0.00000 -0.02015 0.00000 0.00000 11 7PX 0.00000 0.13386 0.00000 0.00000 0.00000 12 7PY -0.55361 0.00000 0.00000 0.00000 0.10842 13 7PZ 0.00000 0.00000 -0.33203 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.03533 0.00000 0.00000 15 8D+1 0.00000 -0.01946 0.00000 0.00000 0.00000 16 8D-1 0.00035 0.00000 0.00000 0.00000 -0.05987 17 8D+2 0.00000 0.00000 0.02788 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.04770 0.00000 19 9D 0 0.00000 0.00000 -0.41967 0.00000 0.00000 20 9D+1 0.00000 -0.34522 0.00000 0.00000 0.00000 21 9D-1 0.69206 0.00000 0.00000 0.00000 -0.35704 22 9D+2 0.00000 0.00000 0.08850 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.09210 0.00000 24 10F 0 0.00000 0.00000 -0.03862 0.00000 0.00000 25 10F+1 0.00000 -0.08901 0.00000 0.00000 0.00000 26 10F-1 0.08523 0.00000 0.00000 0.00000 0.01946 27 10F+2 0.00000 0.00000 0.08851 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 -0.11423 0.00000 29 10F+3 0.00000 -0.08254 0.00000 0.00000 0.00000 30 10F-3 -0.09881 0.00000 0.00000 0.00000 -0.03951 31 2 H 1S 0.85871 0.00000 0.31413 0.00000 -0.32323 32 2S -0.60717 0.00000 -0.84110 0.00000 0.01859 33 3S 0.58027 0.00000 0.05024 0.00000 -0.21845 34 4PX 0.00000 0.20093 0.00000 0.46217 0.00000 35 4PY 0.15465 0.00000 0.07243 0.00000 -0.25661 36 4PZ -0.09259 0.00000 -0.07950 0.00000 0.03569 37 5PX 0.00000 -0.21020 0.00000 -0.29080 0.00000 38 5PY -0.07369 0.00000 0.13577 0.00000 0.34416 39 5PZ 0.01734 0.00000 -0.17722 0.00000 -0.09224 40 6D 0 0.12476 0.00000 0.11838 0.00000 0.49790 41 6D+1 0.00000 0.52316 0.00000 -0.43152 0.00000 42 6D-1 0.12148 0.00000 0.32009 0.00000 0.43115 43 6D+2 -0.13112 0.00000 -0.60512 0.00000 -0.15902 44 6D-2 0.00000 0.37869 0.00000 -0.38997 0.00000 45 3 H 1S -0.85871 0.00000 0.31413 0.00000 0.32323 46 2S 0.60717 0.00000 -0.84110 0.00000 -0.01859 47 3S -0.58027 0.00000 0.05024 0.00000 0.21845 48 4PX 0.00000 0.20093 0.00000 -0.46217 0.00000 49 4PY 0.15465 0.00000 -0.07243 0.00000 -0.25661 50 4PZ 0.09259 0.00000 -0.07950 0.00000 -0.03569 51 5PX 0.00000 -0.21020 0.00000 0.29080 0.00000 52 5PY -0.07369 0.00000 -0.13577 0.00000 0.34416 53 5PZ -0.01734 0.00000 -0.17722 0.00000 0.09224 54 6D 0 -0.12476 0.00000 0.11838 0.00000 -0.49790 55 6D+1 0.00000 0.52316 0.00000 0.43152 0.00000 56 6D-1 0.12148 0.00000 -0.32009 0.00000 0.43115 57 6D+2 0.13112 0.00000 -0.60512 0.00000 0.15902 58 6D-2 0.00000 -0.37869 0.00000 -0.38997 0.00000 31 32 33 34 35 (B1)--V (B2)--V (A1)--V (A2)--V (B1)--V Eigenvalues -- 3.79557 3.87340 3.88557 3.96109 4.01670 1 1 O 1S 0.00000 0.00000 -0.01244 0.00000 0.00000 2 2S 0.00000 0.00000 -0.22642 0.00000 0.00000 3 3S 0.00000 0.00000 -0.08397 0.00000 0.00000 4 4S 0.00000 0.00000 -0.19644 0.00000 0.00000 5 5PX 0.79358 0.00000 0.00000 0.00000 0.50134 6 5PY 0.00000 -0.09154 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 -0.00942 0.00000 0.00000 8 6PX -0.69416 0.00000 0.00000 0.00000 -0.14383 9 6PY 0.00000 0.10620 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 -0.11895 0.00000 0.00000 11 7PX 0.21700 0.00000 0.00000 0.00000 0.72649 12 7PY 0.00000 0.79663 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 -0.32027 0.00000 0.00000 14 8D 0 0.00000 0.00000 -0.01469 0.00000 0.00000 15 8D+1 0.04158 0.00000 0.00000 0.00000 0.00516 16 8D-1 0.00000 0.02299 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00598 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.01719 0.00000 19 9D 0 0.00000 0.00000 0.32669 0.00000 0.00000 20 9D+1 -0.32656 0.00000 0.00000 0.00000 -0.40621 21 9D-1 0.00000 -0.40225 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.20936 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 -0.12964 0.00000 24 10F 0 0.00000 0.00000 -0.17434 0.00000 0.00000 25 10F+1 -0.08043 0.00000 0.00000 0.00000 0.07458 26 10F-1 0.00000 -0.15958 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 -0.04817 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 -0.17876 0.00000 29 10F+3 0.05025 0.00000 0.00000 0.00000 -0.12885 30 10F-3 0.00000 -0.06452 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 -0.05995 0.02586 0.00000 0.00000 32 2S 0.00000 -0.56344 0.07566 0.00000 0.00000 33 3S 0.00000 -0.02792 0.05934 0.00000 0.00000 34 4PX -0.57076 0.00000 0.00000 0.70872 0.57356 35 4PY 0.00000 0.55779 -0.34234 0.00000 0.00000 36 4PZ 0.00000 0.59124 -0.58963 0.00000 0.00000 37 5PX 0.26152 0.00000 0.00000 -0.48672 -0.72108 38 5PY 0.00000 -0.30088 0.19182 0.00000 0.00000 39 5PZ 0.00000 -0.60446 0.64227 0.00000 0.00000 40 6D 0 0.00000 0.17951 0.50456 0.00000 0.00000 41 6D+1 0.03616 0.00000 0.00000 0.20246 -0.41552 42 6D-1 0.00000 -0.05030 -0.19985 0.00000 0.00000 43 6D+2 0.00000 0.02424 0.10333 0.00000 0.00000 44 6D-2 0.25842 0.00000 0.00000 0.43170 0.44321 45 3 H 1S 0.00000 0.05995 0.02586 0.00000 0.00000 46 2S 0.00000 0.56344 0.07566 0.00000 0.00000 47 3S 0.00000 0.02792 0.05934 0.00000 0.00000 48 4PX -0.57076 0.00000 0.00000 -0.70872 0.57356 49 4PY 0.00000 0.55779 0.34234 0.00000 0.00000 50 4PZ 0.00000 -0.59124 -0.58963 0.00000 0.00000 51 5PX 0.26152 0.00000 0.00000 0.48672 -0.72108 52 5PY 0.00000 -0.30088 -0.19182 0.00000 0.00000 53 5PZ 0.00000 0.60446 0.64227 0.00000 0.00000 54 6D 0 0.00000 -0.17951 0.50456 0.00000 0.00000 55 6D+1 0.03616 0.00000 0.00000 -0.20246 -0.41552 56 6D-1 0.00000 -0.05030 0.19985 0.00000 0.00000 57 6D+2 0.00000 -0.02424 0.10333 0.00000 0.00000 58 6D-2 -0.25842 0.00000 0.00000 0.43170 -0.44321 36 37 38 39 40 (B2)--V (A1)--V (A2)--V (A1)--V (B2)--V Eigenvalues -- 4.07185 4.18760 4.30220 4.37239 4.58508 1 1 O 1S 0.00000 0.05230 0.00000 -0.10557 0.00000 2 2S 0.00000 0.60372 0.00000 -0.25492 0.00000 3 3S 0.00000 0.23511 0.00000 0.03783 0.00000 4 4S 0.00000 3.58801 0.00000 1.39541 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY -0.62082 0.00000 0.00000 0.00000 -0.52319 7 5PZ 0.00000 0.74786 0.00000 0.53634 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 1.61110 0.00000 0.00000 0.00000 0.33748 10 6PZ 0.00000 -1.45322 0.00000 -0.44398 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.64379 0.00000 0.00000 0.00000 -0.20688 13 7PZ 0.00000 -0.67136 0.00000 -0.04611 0.00000 14 8D 0 0.00000 0.03448 0.00000 0.08120 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 -0.16634 0.00000 0.00000 0.00000 -0.01118 17 8D+2 0.00000 -0.12433 0.00000 0.07646 0.00000 18 8D-2 0.00000 0.00000 -0.10406 0.00000 0.00000 19 9D 0 0.00000 -0.15539 0.00000 -0.74411 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.18993 0.00000 0.00000 0.00000 -0.20322 22 9D+2 0.00000 -0.20599 0.00000 -0.99443 0.00000 23 9D-2 0.00000 0.00000 1.05181 0.00000 0.00000 24 10F 0 0.00000 -0.03855 0.00000 -0.06174 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.03004 0.00000 0.00000 0.00000 0.02095 27 10F+2 0.00000 0.07916 0.00000 -0.13288 0.00000 28 10F-2 0.00000 0.00000 0.05709 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 -0.04745 0.00000 0.00000 0.00000 0.11944 31 2 H 1S 0.23817 0.09832 0.00000 -0.16025 0.11317 32 2S -1.58345 -1.95568 0.00000 -0.70761 -0.52761 33 3S -0.33072 -0.27954 0.00000 -0.00902 -0.04131 34 4PX 0.00000 0.00000 -0.04367 0.00000 0.00000 35 4PY -0.35556 -0.56320 0.00000 0.13414 -0.29858 36 4PZ 0.46194 0.17866 0.00000 -0.48954 -0.21007 37 5PX 0.00000 0.00000 -0.49476 0.00000 0.00000 38 5PY 1.10537 1.27722 0.00000 -0.10047 0.79434 39 5PZ -1.08092 -0.92477 0.00000 -0.27198 0.29046 40 6D 0 -0.33877 -0.06334 0.00000 -0.62864 0.49957 41 6D+1 0.00000 0.00000 -0.71364 0.00000 0.00000 42 6D-1 0.38785 0.43787 0.00000 -0.15582 -0.42718 43 6D+2 0.30985 0.16193 0.00000 -0.25135 0.44849 44 6D-2 0.00000 0.00000 0.58940 0.00000 0.00000 45 3 H 1S -0.23817 0.09832 0.00000 -0.16025 -0.11317 46 2S 1.58345 -1.95568 0.00000 -0.70761 0.52761 47 3S 0.33072 -0.27954 0.00000 -0.00902 0.04131 48 4PX 0.00000 0.00000 0.04367 0.00000 0.00000 49 4PY -0.35556 0.56320 0.00000 -0.13414 -0.29858 50 4PZ -0.46194 0.17866 0.00000 -0.48954 0.21007 51 5PX 0.00000 0.00000 0.49476 0.00000 0.00000 52 5PY 1.10537 -1.27722 0.00000 0.10047 0.79434 53 5PZ 1.08092 -0.92477 0.00000 -0.27198 -0.29046 54 6D 0 0.33877 -0.06334 0.00000 -0.62864 -0.49957 55 6D+1 0.00000 0.00000 0.71364 0.00000 0.00000 56 6D-1 0.38785 -0.43787 0.00000 0.15582 -0.42718 57 6D+2 -0.30985 0.16193 0.00000 -0.25135 -0.44849 58 6D-2 0.00000 0.00000 0.58940 0.00000 0.00000 41 42 43 44 45 (B1)--V (B2)--V (A1)--V (A1)--V (B2)--V Eigenvalues -- 4.67993 4.85575 5.14623 5.24857 5.52263 1 1 O 1S 0.00000 0.00000 -0.12993 -0.20127 0.00000 2 2S 0.00000 0.00000 1.08605 0.36151 0.00000 3 3S 0.00000 0.00000 0.71061 0.54947 0.00000 4 4S 0.00000 0.00000 3.12557 3.63660 0.00000 5 5PX -0.77129 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 -0.22446 0.00000 0.00000 -0.74653 7 5PZ 0.00000 0.00000 -0.39060 0.67019 0.00000 8 6PX 1.45382 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 -2.04995 0.00000 0.00000 2.53827 10 6PZ 0.00000 0.00000 -0.78346 -2.25809 0.00000 11 7PX -0.13388 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 -1.39163 0.00000 0.00000 0.93677 13 7PZ 0.00000 0.00000 -0.83086 -0.98102 0.00000 14 8D 0 0.00000 0.00000 0.03360 -0.07116 0.00000 15 8D+1 0.08256 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 -0.21812 0.00000 0.00000 0.18367 17 8D+2 0.00000 0.00000 0.16331 0.07788 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 -0.34619 0.79403 0.00000 20 9D+1 -0.63802 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 1.19704 0.00000 0.00000 -1.18949 22 9D+2 0.00000 0.00000 -0.87632 -0.26839 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 -0.08497 0.35813 0.00000 25 10F+1 -0.17956 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 -0.18486 0.00000 0.00000 -0.18952 27 10F+2 0.00000 0.00000 0.42449 -0.12513 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.22533 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.20984 0.00000 0.00000 0.53918 31 2 H 1S 0.00000 0.00223 -0.03717 -0.16351 -0.28959 32 2S 0.00000 3.09003 -2.19745 -2.20231 -2.11571 33 3S 0.00000 0.23459 -0.09813 -0.10666 -0.01806 34 4PX -0.19454 0.00000 0.00000 0.00000 0.00000 35 4PY 0.00000 -0.39573 0.24067 0.62681 0.45370 36 4PZ 0.00000 0.36578 -0.48991 -0.16232 -0.35027 37 5PX -0.27056 0.00000 0.00000 0.00000 0.00000 38 5PY 0.00000 -1.60135 0.82469 0.88060 0.74567 39 5PZ 0.00000 0.92827 -0.78007 -0.34067 -0.76859 40 6D 0 0.00000 -0.06577 -0.33926 0.46645 -0.08408 41 6D+1 -0.33193 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 -0.72876 0.77825 0.31577 0.44450 43 6D+2 0.00000 -0.86268 0.39937 0.33545 -0.06921 44 6D-2 0.57293 0.00000 0.00000 0.00000 0.00000 45 3 H 1S 0.00000 -0.00223 -0.03717 -0.16351 0.28959 46 2S 0.00000 -3.09003 -2.19745 -2.20231 2.11571 47 3S 0.00000 -0.23459 -0.09813 -0.10666 0.01806 48 4PX -0.19454 0.00000 0.00000 0.00000 0.00000 49 4PY 0.00000 -0.39573 -0.24067 -0.62681 0.45370 50 4PZ 0.00000 -0.36578 -0.48991 -0.16232 0.35027 51 5PX -0.27056 0.00000 0.00000 0.00000 0.00000 52 5PY 0.00000 -1.60135 -0.82469 -0.88060 0.74567 53 5PZ 0.00000 -0.92827 -0.78007 -0.34067 0.76859 54 6D 0 0.00000 0.06577 -0.33926 0.46645 0.08408 55 6D+1 -0.33193 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00000 -0.72876 -0.77825 -0.31577 0.44450 57 6D+2 0.00000 0.86268 0.39937 0.33545 0.06921 58 6D-2 -0.57293 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 (B1)--V (A1)--V (B1)--V (A2)--V (B1)--V Eigenvalues -- 6.04582 6.56271 6.90479 6.93346 7.00373 1 1 O 1S 0.00000 0.19620 0.00000 0.00000 0.00000 2 2S 0.00000 0.62027 0.00000 0.00000 0.00000 3 3S 0.00000 -0.19341 0.00000 0.00000 0.00000 4 4S 0.00000 0.36945 0.00000 0.00000 0.00000 5 5PX -0.04942 0.00000 0.26136 0.00000 0.26001 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 -0.42590 0.00000 0.00000 0.00000 8 6PX 0.12112 0.00000 -0.73077 0.00000 -0.76126 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.83034 0.00000 0.00000 0.00000 11 7PX -0.01971 0.00000 0.01408 0.00000 -0.32880 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 -0.07894 0.00000 0.00000 0.00000 14 8D 0 0.00000 -0.26597 0.00000 0.00000 0.00000 15 8D+1 -0.15016 0.00000 0.81938 0.00000 -0.85011 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.17722 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 1.14922 0.00000 19 9D 0 0.00000 -0.73535 0.00000 0.00000 0.00000 20 9D+1 -0.10997 0.00000 0.00399 0.00000 1.09736 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 -0.28526 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 -0.48603 0.00000 24 10F 0 0.00000 0.61612 0.00000 0.00000 0.00000 25 10F+1 0.94380 0.00000 -0.17603 0.00000 -0.42662 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 -0.66191 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 -0.24571 0.00000 29 10F+3 0.41860 0.00000 0.77679 0.00000 0.77078 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.42136 0.00000 0.00000 0.00000 32 2S 0.00000 -0.52999 0.00000 0.00000 0.00000 33 3S 0.00000 -0.00956 0.00000 0.00000 0.00000 34 4PX -0.05853 0.00000 0.33767 -0.11982 0.31908 35 4PY 0.00000 -0.55066 0.00000 0.00000 0.00000 36 4PZ 0.00000 -0.10337 0.00000 0.00000 0.00000 37 5PX 0.00141 0.00000 0.08392 0.10549 0.41074 38 5PY 0.00000 0.25889 0.00000 0.00000 0.00000 39 5PZ 0.00000 -0.48173 0.00000 0.00000 0.00000 40 6D 0 0.00000 -0.39694 0.00000 0.00000 0.00000 41 6D+1 0.21091 0.00000 0.36351 -0.08520 0.24784 42 6D-1 0.00000 0.34794 0.00000 0.00000 0.00000 43 6D+2 0.00000 -0.26316 0.00000 0.00000 0.00000 44 6D-2 0.25848 0.00000 -0.34893 0.18651 -0.44791 45 3 H 1S 0.00000 0.42136 0.00000 0.00000 0.00000 46 2S 0.00000 -0.52999 0.00000 0.00000 0.00000 47 3S 0.00000 -0.00956 0.00000 0.00000 0.00000 48 4PX -0.05853 0.00000 0.33767 0.11982 0.31908 49 4PY 0.00000 0.55066 0.00000 0.00000 0.00000 50 4PZ 0.00000 -0.10337 0.00000 0.00000 0.00000 51 5PX 0.00141 0.00000 0.08392 -0.10549 0.41074 52 5PY 0.00000 -0.25889 0.00000 0.00000 0.00000 53 5PZ 0.00000 -0.48173 0.00000 0.00000 0.00000 54 6D 0 0.00000 -0.39694 0.00000 0.00000 0.00000 55 6D+1 0.21091 0.00000 0.36351 0.08520 0.24784 56 6D-1 0.00000 -0.34794 0.00000 0.00000 0.00000 57 6D+2 0.00000 -0.26316 0.00000 0.00000 0.00000 58 6D-2 -0.25848 0.00000 0.34893 0.18651 0.44791 51 52 53 54 55 (A1)--V (B2)--V (A1)--V (A2)--V (A1)--V Eigenvalues -- 7.00968 7.03102 7.17329 7.22903 7.44766 1 1 O 1S 0.27009 0.00000 0.22697 0.00000 -0.05602 2 2S 0.68910 0.00000 0.46292 0.00000 -0.54510 3 3S -0.40892 0.00000 -0.46255 0.00000 -0.16957 4 4S -0.23071 0.00000 1.17353 0.00000 1.21589 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 -0.61920 0.00000 0.00000 0.00000 7 5PZ -0.03250 0.00000 0.22366 0.00000 0.18939 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 1.70982 0.00000 0.00000 0.00000 10 6PZ -0.01779 0.00000 -0.61887 0.00000 0.01357 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.59983 0.00000 0.00000 0.00000 13 7PZ 0.13313 0.00000 -0.73600 0.00000 -0.33574 14 8D 0 0.79271 0.00000 -0.87430 0.00000 0.06090 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.24647 0.00000 0.00000 0.00000 17 8D+2 0.51329 0.00000 0.45976 0.00000 0.97257 18 8D-2 0.00000 0.00000 0.00000 0.31919 0.00000 19 9D 0 -0.29638 0.00000 1.21076 0.00000 -0.40212 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 -0.80373 0.00000 0.00000 0.00000 22 9D+2 0.05377 0.00000 0.04282 0.00000 -1.13380 23 9D-2 0.00000 0.00000 0.00000 -1.13322 0.00000 24 10F 0 -0.40320 0.00000 -0.67033 0.00000 0.51331 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 -0.55086 0.00000 0.00000 0.00000 27 10F+2 -0.54851 0.00000 -0.20122 0.00000 0.61014 28 10F-2 0.00000 0.00000 0.00000 1.26759 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 -0.95526 0.00000 0.00000 0.00000 31 2 H 1S 0.35317 -0.55019 0.15740 0.00000 -0.47480 32 2S -0.18773 -0.76985 -0.90951 0.00000 -0.26076 33 3S 0.03086 -0.00160 0.01070 0.00000 -0.08775 34 4PX 0.00000 0.00000 0.00000 0.49162 0.00000 35 4PY -0.16005 0.20142 0.09869 0.00000 -0.05086 36 4PZ 0.32994 -0.53121 0.34554 0.00000 -0.26826 37 5PX 0.00000 0.00000 0.00000 0.34390 0.00000 38 5PY 0.16332 -0.00380 0.49768 0.00000 -0.14046 39 5PZ -0.28387 -0.34609 0.02182 0.00000 -0.07248 40 6D 0 0.16064 -0.50296 0.25902 0.00000 -0.19520 41 6D+1 0.00000 0.00000 0.00000 0.44051 0.00000 42 6D-1 -0.00412 0.09216 -0.16277 0.00000 -0.21103 43 6D+2 0.14825 -0.22148 0.24693 0.00000 -0.26403 44 6D-2 0.00000 0.00000 0.00000 -0.51299 0.00000 45 3 H 1S 0.35317 0.55019 0.15740 0.00000 -0.47480 46 2S -0.18773 0.76985 -0.90951 0.00000 -0.26076 47 3S 0.03086 0.00160 0.01070 0.00000 -0.08775 48 4PX 0.00000 0.00000 0.00000 -0.49162 0.00000 49 4PY 0.16005 0.20142 -0.09869 0.00000 0.05086 50 4PZ 0.32994 0.53121 0.34554 0.00000 -0.26826 51 5PX 0.00000 0.00000 0.00000 -0.34390 0.00000 52 5PY -0.16332 -0.00380 -0.49768 0.00000 0.14046 53 5PZ -0.28387 0.34609 0.02182 0.00000 -0.07248 54 6D 0 0.16064 0.50296 0.25902 0.00000 -0.19520 55 6D+1 0.00000 0.00000 0.00000 -0.44051 0.00000 56 6D-1 0.00412 0.09216 0.16277 0.00000 0.21103 57 6D+2 0.14825 0.22148 0.24693 0.00000 -0.26403 58 6D-2 0.00000 0.00000 0.00000 -0.51299 0.00000 56 57 58 (B2)--V (B2)--V (A1)--V Eigenvalues -- 7.78558 8.27394 12.79311 1 1 O 1S 0.00000 0.00000 1.52089 2 2S 0.00000 0.00000 5.58610 3 3S 0.00000 0.00000 -2.64436 4 4S 0.00000 0.00000 3.54762 5 5PX 0.00000 0.00000 0.00000 6 5PY 0.48839 -0.38604 0.00000 7 5PZ 0.00000 0.00000 0.35706 8 6PX 0.00000 0.00000 0.00000 9 6PY -1.09306 2.68005 0.00000 10 6PZ 0.00000 0.00000 -2.66886 11 7PX 0.00000 0.00000 0.00000 12 7PY -0.71432 0.57094 0.00000 13 7PZ 0.00000 0.00000 -1.12392 14 8D 0 0.00000 0.00000 0.06779 15 8D+1 0.00000 0.00000 0.00000 16 8D-1 -0.64375 -1.08886 0.00000 17 8D+2 0.00000 0.00000 -0.25610 18 8D-2 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 -0.08512 20 9D+1 0.00000 0.00000 0.00000 21 9D-1 1.70496 -0.84267 0.00000 22 9D+2 0.00000 0.00000 -1.17385 23 9D-2 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.40087 25 10F+1 0.00000 0.00000 0.00000 26 10F-1 -1.15187 0.56625 0.00000 27 10F+2 0.00000 0.00000 0.68475 28 10F-2 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 30 10F-3 0.17439 -0.30826 0.00000 31 2 H 1S 0.88336 -0.49617 -0.52131 32 2S 0.78050 -2.09633 -3.54706 33 3S 0.05753 0.08267 0.09684 34 4PX 0.00000 0.00000 0.00000 35 4PY -0.62491 0.85744 0.80118 36 4PZ 0.10450 -0.59896 -0.75667 37 5PX 0.00000 0.00000 0.00000 38 5PY -0.15717 0.89061 1.37102 39 5PZ 0.06690 -0.60167 -1.16936 40 6D 0 -0.34151 0.02972 -0.15826 41 6D+1 0.00000 0.00000 0.00000 42 6D-1 0.12515 0.55241 0.79811 43 6D+2 -0.03625 0.47234 0.40395 44 6D-2 0.00000 0.00000 0.00000 45 3 H 1S -0.88336 0.49617 -0.52131 46 2S -0.78050 2.09633 -3.54706 47 3S -0.05753 -0.08267 0.09684 48 4PX 0.00000 0.00000 0.00000 49 4PY -0.62491 0.85744 -0.80118 50 4PZ -0.10450 0.59896 -0.75667 51 5PX 0.00000 0.00000 0.00000 52 5PY -0.15717 0.89061 -1.37102 53 5PZ -0.06690 0.60167 -1.16936 54 6D 0 0.34151 -0.02972 -0.15826 55 6D+1 0.00000 0.00000 0.00000 56 6D-1 0.12515 0.55241 -0.79811 57 6D+2 0.03625 -0.47234 0.40395 58 6D-2 0.00000 0.00000 0.00000 Alpha Density Matrix: 1 2 3 4 5 1 1 O 1S 0.99911 2 2S -0.11738 0.26686 3 3S 0.01230 0.07334 0.02229 4 4S -0.07456 0.18664 0.05268 0.15838 5 5PX 0.00000 0.00000 0.00000 0.00000 0.12759 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ -0.01371 0.03255 0.01088 0.07426 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.15875 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ -0.01109 0.03509 0.01219 0.08807 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.13422 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ -0.01570 0.04174 0.01322 0.07324 0.00000 14 8D 0 0.00018 -0.00045 -0.00016 -0.00125 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00186 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00050 -0.00126 -0.00032 -0.00016 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00043 -0.00168 -0.00059 -0.00422 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00646 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00162 -0.00267 -0.00066 -0.00054 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 -0.00023 0.00054 0.00015 0.00045 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00058 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 -0.00047 0.00085 0.00020 -0.00006 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 -0.00142 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S -0.01159 0.02816 0.00709 0.00116 0.00000 32 2S -0.00433 0.01115 0.00213 -0.01833 0.00000 33 3S 0.00026 -0.00156 -0.00062 -0.00564 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00355 35 4PY 0.00121 -0.00340 -0.00087 -0.00031 0.00000 36 4PZ -0.00140 0.00371 0.00102 0.00227 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.01114 38 5PY 0.00010 -0.00104 -0.00016 0.00322 0.00000 39 5PZ -0.00151 0.00454 0.00133 0.00478 0.00000 40 6D 0 -0.00019 0.00036 0.00011 0.00059 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00103 42 6D-1 0.00045 -0.00081 -0.00021 -0.00034 0.00000 43 6D+2 0.00006 -0.00009 0.00000 0.00053 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00147 45 3 H 1S -0.01159 0.02816 0.00709 0.00116 0.00000 46 2S -0.00433 0.01115 0.00213 -0.01833 0.00000 47 3S 0.00026 -0.00156 -0.00062 -0.00564 0.00000 48 4PX 0.00000 0.00000 0.00000 0.00000 0.00355 49 4PY -0.00121 0.00340 0.00087 0.00031 0.00000 50 4PZ -0.00140 0.00371 0.00102 0.00227 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 0.01114 52 5PY -0.00010 0.00104 0.00016 -0.00322 0.00000 53 5PZ -0.00151 0.00454 0.00133 0.00478 0.00000 54 6D 0 -0.00019 0.00036 0.00011 0.00059 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00103 56 6D-1 -0.00045 0.00081 0.00021 0.00034 0.00000 57 6D+2 0.00006 -0.00009 0.00000 0.00053 0.00000 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00147 6 7 8 9 10 6 5PY 0.07975 7 5PZ 0.00000 0.09940 8 6PX 0.00000 0.00000 0.19751 9 6PY 0.09621 0.00000 0.00000 0.11607 10 6PZ 0.00000 0.12196 0.00000 0.00000 0.14974 11 7PX 0.00000 0.00000 0.16699 0.00000 0.00000 12 7PY 0.04547 0.00000 0.00000 0.05486 0.00000 13 7PZ 0.00000 0.08669 0.00000 0.00000 0.10611 14 8D 0 0.00000 -0.00179 0.00000 0.00000 -0.00220 15 8D+1 0.00000 0.00000 -0.00232 0.00000 0.00000 16 8D-1 -0.00370 0.00000 0.00000 -0.00446 0.00000 17 8D+2 0.00000 0.00118 0.00000 0.00000 0.00148 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 -0.00584 0.00000 0.00000 -0.00717 20 9D+1 0.00000 0.00000 -0.00804 0.00000 0.00000 21 9D-1 -0.00643 0.00000 0.00000 -0.00776 0.00000 22 9D+2 0.00000 0.00213 0.00000 0.00000 0.00268 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00020 0.00000 0.00000 0.00024 25 10F+1 0.00000 0.00000 0.00072 0.00000 0.00000 26 10F-1 0.00008 0.00000 0.00000 0.00010 0.00000 27 10F+2 0.00000 -0.00110 0.00000 0.00000 -0.00137 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 -0.00177 0.00000 0.00000 30 10F-3 -0.00094 0.00000 0.00000 -0.00113 0.00000 31 2 H 1S 0.03988 -0.03093 0.00000 0.04811 -0.03867 32 2S 0.06193 -0.04708 0.00000 0.07471 -0.05826 33 3S 0.01767 -0.00861 0.00000 0.02131 -0.01059 34 4PX 0.00000 0.00000 0.00442 0.00000 0.00000 35 4PY -0.00259 0.00342 0.00000 -0.00313 0.00428 36 4PZ 0.00360 -0.00016 0.00000 0.00434 -0.00026 37 5PX 0.00000 0.00000 0.01386 0.00000 0.00000 38 5PY -0.00541 0.00720 0.00000 -0.00652 0.00889 39 5PZ 0.00676 0.00352 0.00000 0.00815 0.00425 40 6D 0 0.00059 0.00068 0.00000 0.00071 0.00083 41 6D+1 0.00000 0.00000 0.00128 0.00000 0.00000 42 6D-1 -0.00160 0.00033 0.00000 -0.00193 0.00042 43 6D+2 -0.00086 0.00108 0.00000 -0.00104 0.00133 44 6D-2 0.00000 0.00000 -0.00183 0.00000 0.00000 45 3 H 1S -0.03988 -0.03093 0.00000 -0.04811 -0.03867 46 2S -0.06193 -0.04708 0.00000 -0.07471 -0.05826 47 3S -0.01767 -0.00861 0.00000 -0.02131 -0.01059 48 4PX 0.00000 0.00000 0.00442 0.00000 0.00000 49 4PY -0.00259 -0.00342 0.00000 -0.00313 -0.00428 50 4PZ -0.00360 -0.00016 0.00000 -0.00434 -0.00026 51 5PX 0.00000 0.00000 0.01386 0.00000 0.00000 52 5PY -0.00541 -0.00720 0.00000 -0.00652 -0.00889 53 5PZ -0.00676 0.00352 0.00000 -0.00815 0.00425 54 6D 0 -0.00059 0.00068 0.00000 -0.00071 0.00083 55 6D+1 0.00000 0.00000 0.00128 0.00000 0.00000 56 6D-1 -0.00160 -0.00033 0.00000 -0.00193 -0.00042 57 6D+2 0.00086 0.00108 0.00000 0.00104 0.00133 58 6D-2 0.00000 0.00000 0.00183 0.00000 0.00000 11 12 13 14 15 11 7PX 0.14119 12 7PY 0.00000 0.02593 13 7PZ 0.00000 0.00000 0.07630 14 8D 0 0.00000 0.00000 -0.00156 0.00003 15 8D+1 -0.00196 0.00000 0.00000 0.00000 0.00003 16 8D-1 0.00000 -0.00211 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00094 -0.00002 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 -0.00508 0.00011 0.00000 20 9D+1 -0.00680 0.00000 0.00000 0.00000 0.00009 21 9D-1 0.00000 -0.00367 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00168 -0.00004 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00020 0.00000 0.00000 25 10F+1 0.00061 0.00000 0.00000 0.00000 -0.00001 26 10F-1 0.00000 0.00005 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 -0.00090 0.00002 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 -0.00150 0.00000 0.00000 0.00000 0.00002 30 10F-3 0.00000 -0.00053 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.02274 -0.02497 0.00058 0.00000 32 2S 0.00000 0.03531 -0.03967 0.00086 0.00000 33 3S 0.00000 0.01007 -0.00745 0.00016 0.00000 34 4PX 0.00374 0.00000 0.00000 0.00000 -0.00005 35 4PY 0.00000 -0.00148 0.00275 -0.00006 0.00000 36 4PZ 0.00000 0.00205 0.00006 0.00000 0.00000 37 5PX 0.01172 0.00000 0.00000 0.00000 -0.00016 38 5PY 0.00000 -0.00308 0.00610 -0.00013 0.00000 39 5PZ 0.00000 0.00385 0.00324 -0.00006 0.00000 40 6D 0 0.00000 0.00033 0.00060 -0.00001 0.00000 41 6D+1 0.00108 0.00000 0.00000 0.00000 -0.00002 42 6D-1 0.00000 -0.00091 0.00024 -0.00001 0.00000 43 6D+2 0.00000 -0.00049 0.00092 -0.00002 0.00000 44 6D-2 -0.00155 0.00000 0.00000 0.00000 0.00002 45 3 H 1S 0.00000 -0.02274 -0.02497 0.00058 0.00000 46 2S 0.00000 -0.03531 -0.03967 0.00086 0.00000 47 3S 0.00000 -0.01007 -0.00745 0.00016 0.00000 48 4PX 0.00374 0.00000 0.00000 0.00000 -0.00005 49 4PY 0.00000 -0.00148 -0.00275 0.00006 0.00000 50 4PZ 0.00000 -0.00205 0.00006 0.00000 0.00000 51 5PX 0.01172 0.00000 0.00000 0.00000 -0.00016 52 5PY 0.00000 -0.00308 -0.00610 0.00013 0.00000 53 5PZ 0.00000 -0.00385 0.00324 -0.00006 0.00000 54 6D 0 0.00000 -0.00033 0.00060 -0.00001 0.00000 55 6D+1 0.00108 0.00000 0.00000 0.00000 -0.00002 56 6D-1 0.00000 -0.00091 -0.00024 0.00001 0.00000 57 6D+2 0.00000 0.00049 0.00092 -0.00002 0.00000 58 6D-2 0.00155 0.00000 0.00000 0.00000 -0.00002 16 17 18 19 20 16 8D-1 0.00017 17 8D+2 0.00000 0.00002 18 8D-2 0.00000 0.00000 0.00000 19 9D 0 0.00000 -0.00007 0.00000 0.00034 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00033 21 9D-1 0.00030 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00005 0.00000 -0.00013 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 -0.00001 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00003 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 -0.00002 0.00000 0.00007 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 0.00007 30 10F-3 0.00004 0.00000 0.00000 0.00000 0.00000 31 2 H 1S -0.00185 -0.00061 0.00000 0.00185 0.00000 32 2S -0.00287 -0.00073 0.00000 0.00279 0.00000 33 3S -0.00082 -0.00011 0.00000 0.00051 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 -0.00018 35 4PY 0.00012 0.00007 0.00000 -0.00020 0.00000 36 4PZ -0.00017 -0.00003 0.00000 0.00001 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 -0.00056 38 5PY 0.00025 0.00011 0.00000 -0.00043 0.00000 39 5PZ -0.00031 0.00002 0.00000 -0.00020 0.00000 40 6D 0 -0.00003 0.00001 0.00000 -0.00004 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00005 42 6D-1 0.00007 0.00001 0.00000 -0.00002 0.00000 43 6D+2 0.00004 0.00002 0.00000 -0.00006 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00007 45 3 H 1S 0.00185 -0.00061 0.00000 0.00185 0.00000 46 2S 0.00287 -0.00073 0.00000 0.00279 0.00000 47 3S 0.00082 -0.00011 0.00000 0.00051 0.00000 48 4PX 0.00000 0.00000 0.00000 0.00000 -0.00018 49 4PY 0.00012 -0.00007 0.00000 0.00020 0.00000 50 4PZ 0.00017 -0.00003 0.00000 0.00001 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 -0.00056 52 5PY 0.00025 -0.00011 0.00000 0.00043 0.00000 53 5PZ 0.00031 0.00002 0.00000 -0.00020 0.00000 54 6D 0 0.00003 0.00001 0.00000 -0.00004 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00005 56 6D-1 0.00007 -0.00001 0.00000 0.00002 0.00000 57 6D+2 -0.00004 0.00002 0.00000 -0.00006 0.00000 58 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00007 21 22 23 24 25 21 9D-1 0.00052 22 9D+2 0.00000 0.00009 23 9D-2 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 -0.00001 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 -0.00004 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 -0.00001 30 10F-3 0.00008 0.00000 0.00000 0.00000 0.00000 31 2 H 1S -0.00322 -0.00117 0.00000 0.00001 0.00000 32 2S -0.00499 -0.00136 0.00000 -0.00005 0.00000 33 3S -0.00142 -0.00020 0.00000 -0.00001 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00002 35 4PY 0.00021 0.00013 0.00000 0.00000 0.00000 36 4PZ -0.00029 -0.00005 0.00000 0.00001 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00005 38 5PY 0.00044 0.00020 0.00000 0.00001 0.00000 39 5PZ -0.00054 0.00003 0.00000 0.00001 0.00000 40 6D 0 -0.00005 0.00001 0.00000 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00013 0.00002 0.00000 0.00000 0.00000 43 6D+2 0.00007 0.00003 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00001 45 3 H 1S 0.00322 -0.00117 0.00000 0.00001 0.00000 46 2S 0.00499 -0.00136 0.00000 -0.00005 0.00000 47 3S 0.00142 -0.00020 0.00000 -0.00001 0.00000 48 4PX 0.00000 0.00000 0.00000 0.00000 0.00002 49 4PY 0.00021 -0.00013 0.00000 0.00000 0.00000 50 4PZ 0.00029 -0.00005 0.00000 0.00001 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00005 52 5PY 0.00044 -0.00020 0.00000 -0.00001 0.00000 53 5PZ 0.00054 0.00003 0.00000 0.00001 0.00000 54 6D 0 0.00005 0.00001 0.00000 0.00000 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00013 -0.00002 0.00000 0.00000 0.00000 57 6D+2 -0.00007 0.00003 0.00000 0.00000 0.00000 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00002 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00001 31 2 H 1S 0.00004 0.00052 0.00000 0.00000 -0.00047 32 2S 0.00007 0.00065 0.00000 0.00000 -0.00073 33 3S 0.00002 0.00010 0.00000 0.00000 -0.00021 34 4PX 0.00000 0.00000 0.00000 -0.00004 0.00000 35 4PY 0.00000 -0.00006 0.00000 0.00000 0.00003 36 4PZ 0.00000 0.00002 0.00000 0.00000 -0.00004 37 5PX 0.00000 0.00000 0.00000 -0.00012 0.00000 38 5PY -0.00001 -0.00010 0.00000 0.00000 0.00006 39 5PZ 0.00001 -0.00002 0.00000 0.00000 -0.00008 40 6D 0 0.00000 -0.00001 0.00000 0.00000 -0.00001 41 6D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 42 6D-1 0.00000 -0.00001 0.00000 0.00000 0.00002 43 6D+2 0.00000 -0.00001 0.00000 0.00000 0.00001 44 6D-2 0.00000 0.00000 0.00000 0.00002 0.00000 45 3 H 1S -0.00004 0.00052 0.00000 0.00000 0.00047 46 2S -0.00007 0.00065 0.00000 0.00000 0.00073 47 3S -0.00002 0.00010 0.00000 0.00000 0.00021 48 4PX 0.00000 0.00000 0.00000 -0.00004 0.00000 49 4PY 0.00000 0.00006 0.00000 0.00000 0.00003 50 4PZ 0.00000 0.00002 0.00000 0.00000 0.00004 51 5PX 0.00000 0.00000 0.00000 -0.00012 0.00000 52 5PY -0.00001 0.00010 0.00000 0.00000 0.00006 53 5PZ -0.00001 -0.00002 0.00000 0.00000 0.00008 54 6D 0 0.00000 -0.00001 0.00000 0.00000 0.00001 55 6D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 56 6D-1 0.00000 0.00001 0.00000 0.00000 0.00002 57 6D+2 0.00000 -0.00001 0.00000 0.00000 -0.00001 58 6D-2 0.00000 0.00000 0.00000 -0.00002 0.00000 31 32 33 34 35 31 2 H 1S 0.03529 32 2S 0.04959 0.07314 33 3S 0.01170 0.01793 0.00467 34 4PX 0.00000 0.00000 0.00000 0.00010 35 4PY -0.00304 -0.00410 -0.00089 0.00000 0.00028 36 4PZ 0.00241 0.00326 0.00083 0.00000 -0.00019 37 5PX 0.00000 0.00000 0.00000 0.00031 0.00000 38 5PY -0.00545 -0.00796 -0.00184 0.00000 0.00048 39 5PZ 0.00279 0.00393 0.00121 0.00000 -0.00016 40 6D 0 0.00010 0.00015 0.00007 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00003 0.00000 42 6D-1 -0.00104 -0.00149 -0.00039 0.00000 0.00008 43 6D+2 -0.00083 -0.00122 -0.00029 0.00000 0.00007 44 6D-2 0.00000 0.00000 0.00000 -0.00004 0.00000 45 3 H 1S -0.00459 -0.01235 -0.00597 0.00000 -0.00044 46 2S -0.01235 -0.02303 -0.00951 0.00000 -0.00007 47 3S -0.00597 -0.00951 -0.00316 0.00000 0.00026 48 4PX 0.00000 0.00000 0.00000 0.00010 0.00000 49 4PY 0.00044 0.00007 -0.00026 0.00000 -0.00011 50 4PZ -0.00119 -0.00233 -0.00077 0.00000 0.00005 51 5PX 0.00000 0.00000 0.00000 0.00031 0.00000 52 5PY 0.00004 -0.00044 -0.00056 0.00000 -0.00013 53 5PZ -0.00396 -0.00656 -0.00178 0.00000 0.00028 54 6D 0 -0.00048 -0.00076 -0.00019 0.00000 0.00004 55 6D+1 0.00000 0.00000 0.00000 0.00003 0.00000 56 6D-1 -0.00056 -0.00099 -0.00032 0.00000 0.00002 57 6D+2 0.00003 0.00011 0.00009 0.00000 0.00002 58 6D-2 0.00000 0.00000 0.00000 0.00004 0.00000 36 37 38 39 40 36 4PZ 0.00022 37 5PX 0.00000 0.00097 38 5PY -0.00031 0.00000 0.00093 39 5PZ 0.00035 0.00000 -0.00025 0.00074 40 6D 0 0.00003 0.00000 0.00001 0.00008 0.00001 41 6D+1 0.00000 0.00009 0.00000 0.00000 0.00000 42 6D-1 -0.00009 0.00000 0.00014 -0.00014 -0.00001 43 6D+2 -0.00005 0.00000 0.00014 -0.00004 0.00000 44 6D-2 0.00000 -0.00013 0.00000 0.00000 0.00000 45 3 H 1S -0.00119 0.00000 -0.00004 -0.00396 -0.00048 46 2S -0.00233 0.00000 0.00044 -0.00656 -0.00076 47 3S -0.00077 0.00000 0.00056 -0.00178 -0.00019 48 4PX 0.00000 0.00031 0.00000 0.00000 0.00000 49 4PY -0.00005 0.00000 -0.00013 -0.00028 -0.00004 50 4PZ -0.00011 0.00000 0.00018 -0.00026 -0.00003 51 5PX 0.00000 0.00097 0.00000 0.00000 0.00000 52 5PY -0.00018 0.00000 -0.00020 -0.00067 -0.00009 53 5PZ -0.00026 0.00000 0.00067 -0.00040 -0.00002 54 6D 0 -0.00003 0.00000 0.00009 -0.00002 0.00000 55 6D+1 0.00000 0.00009 0.00000 0.00000 0.00000 56 6D-1 -0.00006 0.00000 0.00007 -0.00013 -0.00001 57 6D+2 0.00003 0.00000 0.00003 0.00011 0.00001 58 6D-2 0.00000 0.00013 0.00000 0.00000 0.00000 41 42 43 44 45 41 6D+1 0.00001 42 6D-1 0.00000 0.00004 43 6D+2 0.00000 0.00002 0.00002 44 6D-2 -0.00001 0.00000 0.00000 0.00002 45 3 H 1S 0.00000 0.00056 0.00003 0.00000 0.03529 46 2S 0.00000 0.00099 0.00011 0.00000 0.04959 47 3S 0.00000 0.00032 0.00009 0.00000 0.01170 48 4PX 0.00003 0.00000 0.00000 -0.00004 0.00000 49 4PY 0.00000 0.00002 -0.00002 0.00000 0.00304 50 4PZ 0.00000 0.00006 0.00003 0.00000 0.00241 51 5PX 0.00009 0.00000 0.00000 -0.00013 0.00000 52 5PY 0.00000 0.00007 -0.00003 0.00000 0.00545 53 5PZ 0.00000 0.00013 0.00011 0.00000 0.00279 54 6D 0 0.00000 0.00001 0.00001 0.00000 0.00010 55 6D+1 0.00001 0.00000 0.00000 -0.00001 0.00000 56 6D-1 0.00000 0.00003 0.00001 0.00000 0.00104 57 6D+2 0.00000 -0.00001 0.00000 0.00000 -0.00083 58 6D-2 0.00001 0.00000 0.00000 -0.00002 0.00000 46 47 48 49 50 46 2S 0.07314 47 3S 0.01793 0.00467 48 4PX 0.00000 0.00000 0.00010 49 4PY 0.00410 0.00089 0.00000 0.00028 50 4PZ 0.00326 0.00083 0.00000 0.00019 0.00022 51 5PX 0.00000 0.00000 0.00031 0.00000 0.00000 52 5PY 0.00796 0.00184 0.00000 0.00048 0.00031 53 5PZ 0.00393 0.00121 0.00000 0.00016 0.00035 54 6D 0 0.00015 0.00007 0.00000 0.00000 0.00003 55 6D+1 0.00000 0.00000 0.00003 0.00000 0.00000 56 6D-1 0.00149 0.00039 0.00000 0.00008 0.00009 57 6D+2 -0.00122 -0.00029 0.00000 -0.00007 -0.00005 58 6D-2 0.00000 0.00000 0.00004 0.00000 0.00000 51 52 53 54 55 51 5PX 0.00097 52 5PY 0.00000 0.00093 53 5PZ 0.00000 0.00025 0.00074 54 6D 0 0.00000 -0.00001 0.00008 0.00001 55 6D+1 0.00009 0.00000 0.00000 0.00000 0.00001 56 6D-1 0.00000 0.00014 0.00014 0.00001 0.00000 57 6D+2 0.00000 -0.00014 -0.00004 0.00000 0.00000 58 6D-2 0.00013 0.00000 0.00000 0.00000 0.00001 56 57 58 56 6D-1 0.00004 57 6D+2 -0.00002 0.00002 58 6D-2 0.00000 0.00000 0.00002 Beta Density Matrix: 1 2 3 4 5 1 1 O 1S 0.99911 2 2S -0.11738 0.26686 3 3S 0.01230 0.07334 0.02229 4 4S -0.07456 0.18664 0.05268 0.15838 5 5PX 0.00000 0.00000 0.00000 0.00000 0.12759 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ -0.01371 0.03255 0.01088 0.07426 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.15875 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ -0.01109 0.03509 0.01219 0.08807 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.13422 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ -0.01570 0.04174 0.01322 0.07324 0.00000 14 8D 0 0.00018 -0.00045 -0.00016 -0.00125 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00186 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00050 -0.00126 -0.00032 -0.00016 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00043 -0.00168 -0.00059 -0.00422 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00646 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00162 -0.00267 -0.00066 -0.00054 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 -0.00023 0.00054 0.00015 0.00045 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00058 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 -0.00047 0.00085 0.00020 -0.00006 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 -0.00142 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S -0.01159 0.02816 0.00709 0.00116 0.00000 32 2S -0.00433 0.01115 0.00213 -0.01833 0.00000 33 3S 0.00026 -0.00156 -0.00062 -0.00564 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00355 35 4PY 0.00121 -0.00340 -0.00087 -0.00031 0.00000 36 4PZ -0.00140 0.00371 0.00102 0.00227 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.01114 38 5PY 0.00010 -0.00104 -0.00016 0.00322 0.00000 39 5PZ -0.00151 0.00454 0.00133 0.00478 0.00000 40 6D 0 -0.00019 0.00036 0.00011 0.00059 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00103 42 6D-1 0.00045 -0.00081 -0.00021 -0.00034 0.00000 43 6D+2 0.00006 -0.00009 0.00000 0.00053 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00147 45 3 H 1S -0.01159 0.02816 0.00709 0.00116 0.00000 46 2S -0.00433 0.01115 0.00213 -0.01833 0.00000 47 3S 0.00026 -0.00156 -0.00062 -0.00564 0.00000 48 4PX 0.00000 0.00000 0.00000 0.00000 0.00355 49 4PY -0.00121 0.00340 0.00087 0.00031 0.00000 50 4PZ -0.00140 0.00371 0.00102 0.00227 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 0.01114 52 5PY -0.00010 0.00104 0.00016 -0.00322 0.00000 53 5PZ -0.00151 0.00454 0.00133 0.00478 0.00000 54 6D 0 -0.00019 0.00036 0.00011 0.00059 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00103 56 6D-1 -0.00045 0.00081 0.00021 0.00034 0.00000 57 6D+2 0.00006 -0.00009 0.00000 0.00053 0.00000 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00147 6 7 8 9 10 6 5PY 0.07975 7 5PZ 0.00000 0.09940 8 6PX 0.00000 0.00000 0.19751 9 6PY 0.09621 0.00000 0.00000 0.11607 10 6PZ 0.00000 0.12196 0.00000 0.00000 0.14974 11 7PX 0.00000 0.00000 0.16699 0.00000 0.00000 12 7PY 0.04547 0.00000 0.00000 0.05486 0.00000 13 7PZ 0.00000 0.08669 0.00000 0.00000 0.10611 14 8D 0 0.00000 -0.00179 0.00000 0.00000 -0.00220 15 8D+1 0.00000 0.00000 -0.00232 0.00000 0.00000 16 8D-1 -0.00370 0.00000 0.00000 -0.00446 0.00000 17 8D+2 0.00000 0.00118 0.00000 0.00000 0.00148 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 -0.00584 0.00000 0.00000 -0.00717 20 9D+1 0.00000 0.00000 -0.00804 0.00000 0.00000 21 9D-1 -0.00643 0.00000 0.00000 -0.00776 0.00000 22 9D+2 0.00000 0.00213 0.00000 0.00000 0.00268 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00020 0.00000 0.00000 0.00024 25 10F+1 0.00000 0.00000 0.00072 0.00000 0.00000 26 10F-1 0.00008 0.00000 0.00000 0.00010 0.00000 27 10F+2 0.00000 -0.00110 0.00000 0.00000 -0.00137 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 -0.00177 0.00000 0.00000 30 10F-3 -0.00094 0.00000 0.00000 -0.00113 0.00000 31 2 H 1S 0.03988 -0.03093 0.00000 0.04811 -0.03867 32 2S 0.06193 -0.04708 0.00000 0.07471 -0.05826 33 3S 0.01767 -0.00861 0.00000 0.02131 -0.01059 34 4PX 0.00000 0.00000 0.00442 0.00000 0.00000 35 4PY -0.00259 0.00342 0.00000 -0.00313 0.00428 36 4PZ 0.00360 -0.00016 0.00000 0.00434 -0.00026 37 5PX 0.00000 0.00000 0.01386 0.00000 0.00000 38 5PY -0.00541 0.00720 0.00000 -0.00652 0.00889 39 5PZ 0.00676 0.00352 0.00000 0.00815 0.00425 40 6D 0 0.00059 0.00068 0.00000 0.00071 0.00083 41 6D+1 0.00000 0.00000 0.00128 0.00000 0.00000 42 6D-1 -0.00160 0.00033 0.00000 -0.00193 0.00042 43 6D+2 -0.00086 0.00108 0.00000 -0.00104 0.00133 44 6D-2 0.00000 0.00000 -0.00183 0.00000 0.00000 45 3 H 1S -0.03988 -0.03093 0.00000 -0.04811 -0.03867 46 2S -0.06193 -0.04708 0.00000 -0.07471 -0.05826 47 3S -0.01767 -0.00861 0.00000 -0.02131 -0.01059 48 4PX 0.00000 0.00000 0.00442 0.00000 0.00000 49 4PY -0.00259 -0.00342 0.00000 -0.00313 -0.00428 50 4PZ -0.00360 -0.00016 0.00000 -0.00434 -0.00026 51 5PX 0.00000 0.00000 0.01386 0.00000 0.00000 52 5PY -0.00541 -0.00720 0.00000 -0.00652 -0.00889 53 5PZ -0.00676 0.00352 0.00000 -0.00815 0.00425 54 6D 0 -0.00059 0.00068 0.00000 -0.00071 0.00083 55 6D+1 0.00000 0.00000 0.00128 0.00000 0.00000 56 6D-1 -0.00160 -0.00033 0.00000 -0.00193 -0.00042 57 6D+2 0.00086 0.00108 0.00000 0.00104 0.00133 58 6D-2 0.00000 0.00000 0.00183 0.00000 0.00000 11 12 13 14 15 11 7PX 0.14119 12 7PY 0.00000 0.02593 13 7PZ 0.00000 0.00000 0.07630 14 8D 0 0.00000 0.00000 -0.00156 0.00003 15 8D+1 -0.00196 0.00000 0.00000 0.00000 0.00003 16 8D-1 0.00000 -0.00211 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00094 -0.00002 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 -0.00508 0.00011 0.00000 20 9D+1 -0.00680 0.00000 0.00000 0.00000 0.00009 21 9D-1 0.00000 -0.00367 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00168 -0.00004 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00020 0.00000 0.00000 25 10F+1 0.00061 0.00000 0.00000 0.00000 -0.00001 26 10F-1 0.00000 0.00005 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 -0.00090 0.00002 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 -0.00150 0.00000 0.00000 0.00000 0.00002 30 10F-3 0.00000 -0.00053 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.02274 -0.02497 0.00058 0.00000 32 2S 0.00000 0.03531 -0.03967 0.00086 0.00000 33 3S 0.00000 0.01007 -0.00745 0.00016 0.00000 34 4PX 0.00374 0.00000 0.00000 0.00000 -0.00005 35 4PY 0.00000 -0.00148 0.00275 -0.00006 0.00000 36 4PZ 0.00000 0.00205 0.00006 0.00000 0.00000 37 5PX 0.01172 0.00000 0.00000 0.00000 -0.00016 38 5PY 0.00000 -0.00308 0.00610 -0.00013 0.00000 39 5PZ 0.00000 0.00385 0.00324 -0.00006 0.00000 40 6D 0 0.00000 0.00033 0.00060 -0.00001 0.00000 41 6D+1 0.00108 0.00000 0.00000 0.00000 -0.00002 42 6D-1 0.00000 -0.00091 0.00024 -0.00001 0.00000 43 6D+2 0.00000 -0.00049 0.00092 -0.00002 0.00000 44 6D-2 -0.00155 0.00000 0.00000 0.00000 0.00002 45 3 H 1S 0.00000 -0.02274 -0.02497 0.00058 0.00000 46 2S 0.00000 -0.03531 -0.03967 0.00086 0.00000 47 3S 0.00000 -0.01007 -0.00745 0.00016 0.00000 48 4PX 0.00374 0.00000 0.00000 0.00000 -0.00005 49 4PY 0.00000 -0.00148 -0.00275 0.00006 0.00000 50 4PZ 0.00000 -0.00205 0.00006 0.00000 0.00000 51 5PX 0.01172 0.00000 0.00000 0.00000 -0.00016 52 5PY 0.00000 -0.00308 -0.00610 0.00013 0.00000 53 5PZ 0.00000 -0.00385 0.00324 -0.00006 0.00000 54 6D 0 0.00000 -0.00033 0.00060 -0.00001 0.00000 55 6D+1 0.00108 0.00000 0.00000 0.00000 -0.00002 56 6D-1 0.00000 -0.00091 -0.00024 0.00001 0.00000 57 6D+2 0.00000 0.00049 0.00092 -0.00002 0.00000 58 6D-2 0.00155 0.00000 0.00000 0.00000 -0.00002 16 17 18 19 20 16 8D-1 0.00017 17 8D+2 0.00000 0.00002 18 8D-2 0.00000 0.00000 0.00000 19 9D 0 0.00000 -0.00007 0.00000 0.00034 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00033 21 9D-1 0.00030 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00005 0.00000 -0.00013 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 -0.00001 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00003 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 -0.00002 0.00000 0.00007 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 0.00007 30 10F-3 0.00004 0.00000 0.00000 0.00000 0.00000 31 2 H 1S -0.00185 -0.00061 0.00000 0.00185 0.00000 32 2S -0.00287 -0.00073 0.00000 0.00279 0.00000 33 3S -0.00082 -0.00011 0.00000 0.00051 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 -0.00018 35 4PY 0.00012 0.00007 0.00000 -0.00020 0.00000 36 4PZ -0.00017 -0.00003 0.00000 0.00001 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 -0.00056 38 5PY 0.00025 0.00011 0.00000 -0.00043 0.00000 39 5PZ -0.00031 0.00002 0.00000 -0.00020 0.00000 40 6D 0 -0.00003 0.00001 0.00000 -0.00004 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00005 42 6D-1 0.00007 0.00001 0.00000 -0.00002 0.00000 43 6D+2 0.00004 0.00002 0.00000 -0.00006 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00007 45 3 H 1S 0.00185 -0.00061 0.00000 0.00185 0.00000 46 2S 0.00287 -0.00073 0.00000 0.00279 0.00000 47 3S 0.00082 -0.00011 0.00000 0.00051 0.00000 48 4PX 0.00000 0.00000 0.00000 0.00000 -0.00018 49 4PY 0.00012 -0.00007 0.00000 0.00020 0.00000 50 4PZ 0.00017 -0.00003 0.00000 0.00001 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 -0.00056 52 5PY 0.00025 -0.00011 0.00000 0.00043 0.00000 53 5PZ 0.00031 0.00002 0.00000 -0.00020 0.00000 54 6D 0 0.00003 0.00001 0.00000 -0.00004 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00005 56 6D-1 0.00007 -0.00001 0.00000 0.00002 0.00000 57 6D+2 -0.00004 0.00002 0.00000 -0.00006 0.00000 58 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00007 21 22 23 24 25 21 9D-1 0.00052 22 9D+2 0.00000 0.00009 23 9D-2 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 -0.00001 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 -0.00004 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 -0.00001 30 10F-3 0.00008 0.00000 0.00000 0.00000 0.00000 31 2 H 1S -0.00322 -0.00117 0.00000 0.00001 0.00000 32 2S -0.00499 -0.00136 0.00000 -0.00005 0.00000 33 3S -0.00142 -0.00020 0.00000 -0.00001 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00002 35 4PY 0.00021 0.00013 0.00000 0.00000 0.00000 36 4PZ -0.00029 -0.00005 0.00000 0.00001 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00005 38 5PY 0.00044 0.00020 0.00000 0.00001 0.00000 39 5PZ -0.00054 0.00003 0.00000 0.00001 0.00000 40 6D 0 -0.00005 0.00001 0.00000 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00013 0.00002 0.00000 0.00000 0.00000 43 6D+2 0.00007 0.00003 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00001 45 3 H 1S 0.00322 -0.00117 0.00000 0.00001 0.00000 46 2S 0.00499 -0.00136 0.00000 -0.00005 0.00000 47 3S 0.00142 -0.00020 0.00000 -0.00001 0.00000 48 4PX 0.00000 0.00000 0.00000 0.00000 0.00002 49 4PY 0.00021 -0.00013 0.00000 0.00000 0.00000 50 4PZ 0.00029 -0.00005 0.00000 0.00001 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00005 52 5PY 0.00044 -0.00020 0.00000 -0.00001 0.00000 53 5PZ 0.00054 0.00003 0.00000 0.00001 0.00000 54 6D 0 0.00005 0.00001 0.00000 0.00000 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00013 -0.00002 0.00000 0.00000 0.00000 57 6D+2 -0.00007 0.00003 0.00000 0.00000 0.00000 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00002 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00001 31 2 H 1S 0.00004 0.00052 0.00000 0.00000 -0.00047 32 2S 0.00007 0.00065 0.00000 0.00000 -0.00073 33 3S 0.00002 0.00010 0.00000 0.00000 -0.00021 34 4PX 0.00000 0.00000 0.00000 -0.00004 0.00000 35 4PY 0.00000 -0.00006 0.00000 0.00000 0.00003 36 4PZ 0.00000 0.00002 0.00000 0.00000 -0.00004 37 5PX 0.00000 0.00000 0.00000 -0.00012 0.00000 38 5PY -0.00001 -0.00010 0.00000 0.00000 0.00006 39 5PZ 0.00001 -0.00002 0.00000 0.00000 -0.00008 40 6D 0 0.00000 -0.00001 0.00000 0.00000 -0.00001 41 6D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 42 6D-1 0.00000 -0.00001 0.00000 0.00000 0.00002 43 6D+2 0.00000 -0.00001 0.00000 0.00000 0.00001 44 6D-2 0.00000 0.00000 0.00000 0.00002 0.00000 45 3 H 1S -0.00004 0.00052 0.00000 0.00000 0.00047 46 2S -0.00007 0.00065 0.00000 0.00000 0.00073 47 3S -0.00002 0.00010 0.00000 0.00000 0.00021 48 4PX 0.00000 0.00000 0.00000 -0.00004 0.00000 49 4PY 0.00000 0.00006 0.00000 0.00000 0.00003 50 4PZ 0.00000 0.00002 0.00000 0.00000 0.00004 51 5PX 0.00000 0.00000 0.00000 -0.00012 0.00000 52 5PY -0.00001 0.00010 0.00000 0.00000 0.00006 53 5PZ -0.00001 -0.00002 0.00000 0.00000 0.00008 54 6D 0 0.00000 -0.00001 0.00000 0.00000 0.00001 55 6D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 56 6D-1 0.00000 0.00001 0.00000 0.00000 0.00002 57 6D+2 0.00000 -0.00001 0.00000 0.00000 -0.00001 58 6D-2 0.00000 0.00000 0.00000 -0.00002 0.00000 31 32 33 34 35 31 2 H 1S 0.03529 32 2S 0.04959 0.07314 33 3S 0.01170 0.01793 0.00467 34 4PX 0.00000 0.00000 0.00000 0.00010 35 4PY -0.00304 -0.00410 -0.00089 0.00000 0.00028 36 4PZ 0.00241 0.00326 0.00083 0.00000 -0.00019 37 5PX 0.00000 0.00000 0.00000 0.00031 0.00000 38 5PY -0.00545 -0.00796 -0.00184 0.00000 0.00048 39 5PZ 0.00279 0.00393 0.00121 0.00000 -0.00016 40 6D 0 0.00010 0.00015 0.00007 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00003 0.00000 42 6D-1 -0.00104 -0.00149 -0.00039 0.00000 0.00008 43 6D+2 -0.00083 -0.00122 -0.00029 0.00000 0.00007 44 6D-2 0.00000 0.00000 0.00000 -0.00004 0.00000 45 3 H 1S -0.00459 -0.01235 -0.00597 0.00000 -0.00044 46 2S -0.01235 -0.02303 -0.00951 0.00000 -0.00007 47 3S -0.00597 -0.00951 -0.00316 0.00000 0.00026 48 4PX 0.00000 0.00000 0.00000 0.00010 0.00000 49 4PY 0.00044 0.00007 -0.00026 0.00000 -0.00011 50 4PZ -0.00119 -0.00233 -0.00077 0.00000 0.00005 51 5PX 0.00000 0.00000 0.00000 0.00031 0.00000 52 5PY 0.00004 -0.00044 -0.00056 0.00000 -0.00013 53 5PZ -0.00396 -0.00656 -0.00178 0.00000 0.00028 54 6D 0 -0.00048 -0.00076 -0.00019 0.00000 0.00004 55 6D+1 0.00000 0.00000 0.00000 0.00003 0.00000 56 6D-1 -0.00056 -0.00099 -0.00032 0.00000 0.00002 57 6D+2 0.00003 0.00011 0.00009 0.00000 0.00002 58 6D-2 0.00000 0.00000 0.00000 0.00004 0.00000 36 37 38 39 40 36 4PZ 0.00022 37 5PX 0.00000 0.00097 38 5PY -0.00031 0.00000 0.00093 39 5PZ 0.00035 0.00000 -0.00025 0.00074 40 6D 0 0.00003 0.00000 0.00001 0.00008 0.00001 41 6D+1 0.00000 0.00009 0.00000 0.00000 0.00000 42 6D-1 -0.00009 0.00000 0.00014 -0.00014 -0.00001 43 6D+2 -0.00005 0.00000 0.00014 -0.00004 0.00000 44 6D-2 0.00000 -0.00013 0.00000 0.00000 0.00000 45 3 H 1S -0.00119 0.00000 -0.00004 -0.00396 -0.00048 46 2S -0.00233 0.00000 0.00044 -0.00656 -0.00076 47 3S -0.00077 0.00000 0.00056 -0.00178 -0.00019 48 4PX 0.00000 0.00031 0.00000 0.00000 0.00000 49 4PY -0.00005 0.00000 -0.00013 -0.00028 -0.00004 50 4PZ -0.00011 0.00000 0.00018 -0.00026 -0.00003 51 5PX 0.00000 0.00097 0.00000 0.00000 0.00000 52 5PY -0.00018 0.00000 -0.00020 -0.00067 -0.00009 53 5PZ -0.00026 0.00000 0.00067 -0.00040 -0.00002 54 6D 0 -0.00003 0.00000 0.00009 -0.00002 0.00000 55 6D+1 0.00000 0.00009 0.00000 0.00000 0.00000 56 6D-1 -0.00006 0.00000 0.00007 -0.00013 -0.00001 57 6D+2 0.00003 0.00000 0.00003 0.00011 0.00001 58 6D-2 0.00000 0.00013 0.00000 0.00000 0.00000 41 42 43 44 45 41 6D+1 0.00001 42 6D-1 0.00000 0.00004 43 6D+2 0.00000 0.00002 0.00002 44 6D-2 -0.00001 0.00000 0.00000 0.00002 45 3 H 1S 0.00000 0.00056 0.00003 0.00000 0.03529 46 2S 0.00000 0.00099 0.00011 0.00000 0.04959 47 3S 0.00000 0.00032 0.00009 0.00000 0.01170 48 4PX 0.00003 0.00000 0.00000 -0.00004 0.00000 49 4PY 0.00000 0.00002 -0.00002 0.00000 0.00304 50 4PZ 0.00000 0.00006 0.00003 0.00000 0.00241 51 5PX 0.00009 0.00000 0.00000 -0.00013 0.00000 52 5PY 0.00000 0.00007 -0.00003 0.00000 0.00545 53 5PZ 0.00000 0.00013 0.00011 0.00000 0.00279 54 6D 0 0.00000 0.00001 0.00001 0.00000 0.00010 55 6D+1 0.00001 0.00000 0.00000 -0.00001 0.00000 56 6D-1 0.00000 0.00003 0.00001 0.00000 0.00104 57 6D+2 0.00000 -0.00001 0.00000 0.00000 -0.00083 58 6D-2 0.00001 0.00000 0.00000 -0.00002 0.00000 46 47 48 49 50 46 2S 0.07314 47 3S 0.01793 0.00467 48 4PX 0.00000 0.00000 0.00010 49 4PY 0.00410 0.00089 0.00000 0.00028 50 4PZ 0.00326 0.00083 0.00000 0.00019 0.00022 51 5PX 0.00000 0.00000 0.00031 0.00000 0.00000 52 5PY 0.00796 0.00184 0.00000 0.00048 0.00031 53 5PZ 0.00393 0.00121 0.00000 0.00016 0.00035 54 6D 0 0.00015 0.00007 0.00000 0.00000 0.00003 55 6D+1 0.00000 0.00000 0.00003 0.00000 0.00000 56 6D-1 0.00149 0.00039 0.00000 0.00008 0.00009 57 6D+2 -0.00122 -0.00029 0.00000 -0.00007 -0.00005 58 6D-2 0.00000 0.00000 0.00004 0.00000 0.00000 51 52 53 54 55 51 5PX 0.00097 52 5PY 0.00000 0.00093 53 5PZ 0.00000 0.00025 0.00074 54 6D 0 0.00000 -0.00001 0.00008 0.00001 55 6D+1 0.00009 0.00000 0.00000 0.00000 0.00001 56 6D-1 0.00000 0.00014 0.00014 0.00001 0.00000 57 6D+2 0.00000 -0.00014 -0.00004 0.00000 0.00000 58 6D-2 0.00013 0.00000 0.00000 0.00000 0.00001 56 57 58 56 6D-1 0.00004 57 6D+2 -0.00002 0.00002 58 6D-2 0.00000 0.00000 0.00002 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 1.99823 2 2S -0.02409 0.53371 3 3S 0.01304 0.11068 0.04458 4 4S -0.02204 0.30961 0.05513 0.31677 5 5PX 0.00000 0.00000 0.00000 0.00000 0.25519 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 0.19056 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 0.05481 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 -0.00028 0.01235 0.00120 0.00073 0.00000 32 2S -0.00056 0.00993 0.00106 -0.02284 0.00000 33 3S 0.00003 -0.00131 -0.00028 -0.00781 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00031 35 4PY -0.00006 0.00155 0.00025 0.00009 0.00000 36 4PZ -0.00005 0.00133 0.00023 0.00053 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00270 38 5PY -0.00002 0.00099 0.00011 -0.00256 0.00000 39 5PZ -0.00025 0.00337 0.00072 0.00299 0.00000 40 6D 0 0.00000 0.00002 0.00001 0.00001 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00022 42 6D-1 -0.00008 0.00040 0.00012 0.00006 0.00000 43 6D+2 -0.00001 0.00003 0.00000 -0.00006 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00040 45 3 H 1S -0.00028 0.01235 0.00120 0.00073 0.00000 46 2S -0.00056 0.00993 0.00106 -0.02284 0.00000 47 3S 0.00003 -0.00131 -0.00028 -0.00781 0.00000 48 4PX 0.00000 0.00000 0.00000 0.00000 0.00031 49 4PY -0.00006 0.00155 0.00025 0.00009 0.00000 50 4PZ -0.00005 0.00133 0.00023 0.00053 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00270 52 5PY -0.00002 0.00099 0.00011 -0.00256 0.00000 53 5PZ -0.00025 0.00337 0.00072 0.00299 0.00000 54 6D 0 0.00000 0.00002 0.00001 0.00001 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00022 56 6D-1 -0.00008 0.00040 0.00012 0.00006 0.00000 57 6D+2 -0.00001 0.00003 0.00000 -0.00006 0.00000 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00040 6 7 8 9 10 6 5PY 0.15950 7 5PZ 0.00000 0.19880 8 6PX 0.00000 0.00000 0.39503 9 6PY 0.11549 0.00000 0.00000 0.23215 10 6PZ 0.00000 0.14640 0.00000 0.00000 0.29949 11 7PX 0.00000 0.00000 0.21723 0.00000 0.00000 12 7PY 0.01857 0.00000 0.00000 0.07136 0.00000 13 7PZ 0.00000 0.03540 0.00000 0.00000 0.13804 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 0.00630 0.00384 0.00000 0.02990 0.01887 32 2S 0.01218 0.00727 0.00000 0.04818 0.02950 33 3S 0.00106 0.00041 0.00000 0.00519 0.00202 34 4PX 0.00000 0.00000 0.00160 0.00000 0.00000 35 4PY 0.00060 0.00086 0.00000 0.00107 0.00236 36 4PZ 0.00091 0.00002 0.00000 0.00240 0.00002 37 5PX 0.00000 0.00000 0.01076 0.00000 0.00000 38 5PY 0.00048 0.00187 0.00000 0.00015 0.00557 39 5PZ 0.00176 0.00013 0.00000 0.00511 0.00121 40 6D 0 0.00012 0.00014 0.00000 0.00027 0.00037 41 6D+1 0.00000 0.00000 0.00056 0.00000 0.00000 42 6D-1 0.00068 0.00008 0.00000 0.00062 0.00002 43 6D+2 0.00012 0.00034 0.00000 -0.00007 0.00051 44 6D-2 0.00000 0.00000 0.00101 0.00000 0.00000 45 3 H 1S 0.00630 0.00384 0.00000 0.02990 0.01887 46 2S 0.01218 0.00727 0.00000 0.04818 0.02950 47 3S 0.00106 0.00041 0.00000 0.00519 0.00202 48 4PX 0.00000 0.00000 0.00160 0.00000 0.00000 49 4PY 0.00060 0.00086 0.00000 0.00107 0.00236 50 4PZ 0.00091 0.00002 0.00000 0.00240 0.00002 51 5PX 0.00000 0.00000 0.01076 0.00000 0.00000 52 5PY 0.00048 0.00187 0.00000 0.00015 0.00557 53 5PZ 0.00176 0.00013 0.00000 0.00511 0.00121 54 6D 0 0.00012 0.00014 0.00000 0.00027 0.00037 55 6D+1 0.00000 0.00000 0.00056 0.00000 0.00000 56 6D-1 0.00068 0.00008 0.00000 0.00062 0.00002 57 6D+2 0.00012 0.00034 0.00000 -0.00007 0.00051 58 6D-2 0.00000 0.00000 0.00101 0.00000 0.00000 11 12 13 14 15 11 7PX 0.28237 12 7PY 0.00000 0.05186 13 7PZ 0.00000 0.00000 0.15260 14 8D 0 0.00000 0.00000 0.00000 0.00006 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00005 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 0.00010 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 0.01614 0.01392 0.00001 0.00000 32 2S 0.00000 0.03560 0.03141 0.00001 0.00000 33 3S 0.00000 0.00622 0.00361 0.00000 0.00000 34 4PX 0.00152 0.00000 0.00000 0.00000 0.00001 35 4PY 0.00000 -0.00015 0.00067 0.00001 0.00000 36 4PZ 0.00000 0.00050 0.00001 0.00000 0.00000 37 5PX 0.01333 0.00000 0.00000 0.00000 0.00002 38 5PY 0.00000 -0.00153 0.00307 0.00002 0.00000 39 5PZ 0.00000 0.00194 0.00240 0.00001 0.00000 40 6D 0 0.00000 0.00006 0.00014 0.00000 0.00000 41 6D+1 0.00023 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 -0.00005 -0.00003 0.00000 0.00000 43 6D+2 0.00000 -0.00008 0.00007 0.00001 0.00000 44 6D-2 0.00041 0.00000 0.00000 0.00000 0.00001 45 3 H 1S 0.00000 0.01614 0.01392 0.00001 0.00000 46 2S 0.00000 0.03560 0.03141 0.00001 0.00000 47 3S 0.00000 0.00622 0.00361 0.00000 0.00000 48 4PX 0.00152 0.00000 0.00000 0.00000 0.00001 49 4PY 0.00000 -0.00015 0.00067 0.00001 0.00000 50 4PZ 0.00000 0.00050 0.00001 0.00000 0.00000 51 5PX 0.01333 0.00000 0.00000 0.00000 0.00002 52 5PY 0.00000 -0.00153 0.00307 0.00002 0.00000 53 5PZ 0.00000 0.00194 0.00240 0.00001 0.00000 54 6D 0 0.00000 0.00006 0.00014 0.00000 0.00000 55 6D+1 0.00023 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 -0.00008 0.00007 0.00001 0.00000 58 6D-2 0.00041 0.00000 0.00000 0.00000 0.00001 16 17 18 19 20 16 8D-1 0.00034 17 8D+2 0.00000 0.00005 18 8D-2 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00069 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00065 21 9D-1 0.00031 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00005 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 0.00040 0.00008 0.00000 0.00013 0.00000 32 2S 0.00027 0.00004 0.00000 0.00010 0.00000 33 3S 0.00001 0.00000 0.00000 0.00000 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00009 35 4PY 0.00004 0.00001 0.00000 0.00009 0.00000 36 4PZ 0.00003 0.00001 0.00000 -0.00001 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00032 38 5PY 0.00001 -0.00001 0.00000 0.00020 0.00000 39 5PZ -0.00001 0.00000 0.00000 0.00012 0.00000 40 6D 0 0.00000 0.00000 0.00000 0.00002 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00002 0.00000 0.00000 -0.00001 0.00000 43 6D+2 0.00001 0.00000 0.00000 0.00003 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00005 45 3 H 1S 0.00040 0.00008 0.00000 0.00013 0.00000 46 2S 0.00027 0.00004 0.00000 0.00010 0.00000 47 3S 0.00001 0.00000 0.00000 0.00000 0.00000 48 4PX 0.00000 0.00000 0.00000 0.00000 0.00009 49 4PY 0.00004 0.00001 0.00000 0.00009 0.00000 50 4PZ 0.00003 0.00001 0.00000 -0.00001 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00032 52 5PY 0.00001 -0.00001 0.00000 0.00020 0.00000 53 5PZ -0.00001 0.00000 0.00000 0.00012 0.00000 54 6D 0 0.00000 0.00000 0.00000 0.00002 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00002 0.00000 0.00000 -0.00001 0.00000 57 6D+2 0.00001 0.00000 0.00000 0.00003 0.00000 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00005 21 22 23 24 25 21 9D-1 0.00104 22 9D+2 0.00000 0.00018 23 9D-2 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00255 0.00059 0.00000 0.00000 0.00000 32 2S 0.00209 0.00036 0.00000 0.00000 0.00000 33 3S 0.00009 0.00001 0.00000 0.00000 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 4PY 0.00008 -0.00001 0.00000 0.00000 0.00000 36 4PZ 0.00002 0.00002 0.00000 0.00000 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 5PY 0.00000 -0.00007 0.00000 0.00000 0.00000 39 5PZ -0.00015 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 -0.00001 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 0.00255 0.00059 0.00000 0.00000 0.00000 46 2S 0.00209 0.00036 0.00000 0.00000 0.00000 47 3S 0.00009 0.00001 0.00000 0.00000 0.00000 48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 4PY 0.00008 -0.00001 0.00000 0.00000 0.00000 50 4PZ 0.00002 0.00002 0.00000 0.00000 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PY 0.00000 -0.00007 0.00000 0.00000 0.00000 53 5PZ -0.00015 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D+2 -0.00001 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 0.00004 28 10F-2 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00003 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00002 31 2 H 1S 0.00001 0.00018 0.00000 0.00000 0.00008 32 2S 0.00000 0.00004 0.00000 0.00000 0.00002 33 3S 0.00000 0.00000 0.00000 0.00000 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00001 0.00000 35 4PY 0.00000 0.00001 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 0.00002 0.00000 38 5PY 0.00000 -0.00001 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 0.00001 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 0.00018 0.00000 0.00000 0.00008 46 2S 0.00000 0.00004 0.00000 0.00000 0.00002 47 3S 0.00000 0.00000 0.00000 0.00000 0.00000 48 4PX 0.00000 0.00000 0.00000 0.00001 0.00000 49 4PY 0.00000 0.00001 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 0.00002 0.00000 52 5PY 0.00000 -0.00001 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 0.00001 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 0.07058 32 2S 0.07004 0.14627 33 3S 0.00874 0.02829 0.00933 34 4PX 0.00000 0.00000 0.00000 0.00020 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00056 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00038 0.00000 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00059 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 -0.00006 -0.00211 -0.00205 0.00000 0.00001 46 2S -0.00211 -0.01216 -0.00792 0.00000 0.00001 47 3S -0.00205 -0.00792 -0.00415 0.00000 -0.00004 48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 4PY 0.00001 0.00001 -0.00004 0.00000 0.00001 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00003 0.00000 52 5PY 0.00002 -0.00033 -0.00031 0.00000 0.00005 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D 0 0.00003 0.00009 0.00001 0.00000 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D+2 0.00000 -0.00002 -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 0.00044 37 5PX 0.00000 0.00195 38 5PY 0.00000 0.00000 0.00187 39 5PZ 0.00043 0.00000 0.00000 0.00148 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00002 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 0.00002 0.00000 0.00003 46 2S 0.00000 0.00000 -0.00033 0.00000 0.00009 47 3S 0.00000 0.00000 -0.00031 0.00000 0.00001 48 4PX 0.00000 0.00003 0.00000 0.00000 0.00000 49 4PY 0.00000 0.00000 0.00005 0.00000 0.00000 50 4PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 51 5PX 0.00000 0.00040 0.00000 0.00000 0.00000 52 5PY 0.00000 0.00000 0.00018 0.00000 0.00002 53 5PZ -0.00003 0.00000 0.00000 -0.00016 0.00000 54 6D 0 0.00000 0.00000 0.00002 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 -0.00003 0.00000 57 6D+2 0.00000 0.00000 0.00001 0.00000 0.00000 58 6D-2 0.00000 0.00003 0.00000 0.00000 0.00000 41 42 43 44 45 41 6D+1 0.00002 42 6D-1 0.00000 0.00007 43 6D+2 0.00000 0.00000 0.00004 44 6D-2 0.00000 0.00000 0.00000 0.00003 45 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.07058 46 2S 0.00000 0.00000 -0.00002 0.00000 0.07004 47 3S 0.00000 0.00000 -0.00001 0.00000 0.00874 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 0.00003 0.00000 52 5PY 0.00000 0.00000 0.00001 0.00000 0.00000 53 5PZ 0.00000 -0.00003 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 -0.00001 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 0.14627 47 3S 0.02829 0.00933 48 4PX 0.00000 0.00000 0.00020 49 4PY 0.00000 0.00000 0.00000 0.00056 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00044 51 5PX 0.00000 0.00000 0.00038 0.00000 0.00000 52 5PY 0.00000 0.00000 0.00000 0.00059 0.00000 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00043 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 0.00195 52 5PY 0.00000 0.00187 53 5PZ 0.00000 0.00000 0.00148 54 6D 0 0.00000 0.00000 0.00000 0.00002 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00002 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 0.00007 57 6D+2 0.00000 0.00004 58 6D-2 0.00000 0.00000 0.00003 Gross orbital populations: Total Alpha Beta Spin 1 1 O 1S 1.96256 0.98128 0.98128 0.00000 2 2S 0.98721 0.49360 0.49360 0.00000 3 3S 0.23025 0.11513 0.11513 0.00000 4 4S 0.60172 0.30086 0.30086 0.00000 5 5PX 0.50781 0.25391 0.25391 0.00000 6 5PY 0.34199 0.17100 0.17100 0.00000 7 5PZ 0.41051 0.20526 0.20526 0.00000 8 6PX 0.83067 0.41534 0.41534 0.00000 9 6PY 0.60462 0.30231 0.30231 0.00000 10 6PZ 0.70483 0.35242 0.35242 0.00000 11 7PX 0.58539 0.29269 0.29269 0.00000 12 7PY 0.25910 0.12955 0.12955 0.00000 13 7PZ 0.43658 0.21829 0.21829 0.00000 14 8D 0 0.00029 0.00015 0.00015 0.00000 15 8D+1 0.00023 0.00011 0.00011 0.00000 16 8D-1 0.00219 0.00110 0.00110 0.00000 17 8D+2 0.00037 0.00018 0.00018 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00214 0.00107 0.00107 0.00000 20 9D+1 0.00165 0.00082 0.00082 0.00000 21 9D-1 0.01066 0.00533 0.00533 0.00000 22 9D+2 0.00200 0.00100 0.00100 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00001 0.00001 0.00001 0.00000 25 10F+1 0.00002 0.00001 0.00001 0.00000 26 10F-1 0.00002 0.00001 0.00001 0.00000 27 10F+2 0.00049 0.00024 0.00024 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00011 0.00005 0.00005 0.00000 30 10F-3 0.00026 0.00013 0.00013 0.00000 31 2 H 1S 0.25219 0.12610 0.12610 0.00000 32 2S 0.37683 0.18841 0.18841 0.00000 33 3S 0.04115 0.02057 0.02057 0.00000 34 4PX 0.00416 0.00208 0.00208 0.00000 35 4PY 0.00869 0.00435 0.00435 0.00000 36 4PZ 0.00681 0.00341 0.00341 0.00000 37 5PX 0.02993 0.01497 0.01497 0.00000 38 5PY 0.01034 0.00517 0.00517 0.00000 39 5PZ 0.02105 0.01052 0.01052 0.00000 40 6D 0 0.00128 0.00064 0.00064 0.00000 41 6D+1 0.00102 0.00051 0.00051 0.00000 42 6D-1 0.00184 0.00092 0.00092 0.00000 43 6D+2 0.00091 0.00046 0.00046 0.00000 44 6D-2 0.00195 0.00097 0.00097 0.00000 45 3 H 1S 0.25219 0.12610 0.12610 0.00000 46 2S 0.37683 0.18841 0.18841 0.00000 47 3S 0.04115 0.02057 0.02057 0.00000 48 4PX 0.00416 0.00208 0.00208 0.00000 49 4PY 0.00869 0.00435 0.00435 0.00000 50 4PZ 0.00681 0.00341 0.00341 0.00000 51 5PX 0.02993 0.01497 0.01497 0.00000 52 5PY 0.01034 0.00517 0.00517 0.00000 53 5PZ 0.02105 0.01052 0.01052 0.00000 54 6D 0 0.00128 0.00064 0.00064 0.00000 55 6D+1 0.00102 0.00051 0.00051 0.00000 56 6D-1 0.00184 0.00092 0.00092 0.00000 57 6D+2 0.00091 0.00046 0.00046 0.00000 58 6D-2 0.00195 0.00097 0.00097 0.00000 Condensed to atoms (all electrons): 1 2 3 1 O 7.784909 0.349384 0.349384 2 H 0.349384 0.449824 -0.041046 3 H 0.349384 -0.041046 0.449824 Atomic-Atomic Spin Densities. 1 2 3 1 O 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 O -0.483677 0.000000 2 H 0.241838 0.000000 3 H 0.241838 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 O 0.000000 0.000000 Electronic spatial extent (au): = 19.1334 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.0416 Tot= 2.0416 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.3047 YY= -4.1826 ZZ= -6.0340 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4642 YY= 1.6578 ZZ= -0.1936 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2218 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2846 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.3938 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.5968 YYYY= -5.6988 ZZZZ= -6.4411 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.2019 XXZZ= -2.0660 YYZZ= -1.6435 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.150016517281D+00 E-N=-1.990253013348D+02 KE= 7.598795975268D+01 Symmetry A1 KE= 6.791816356244D+01 Symmetry A2 KE= 3.562765443147D-33 Symmetry B1 KE= 4.520472603127D+00 Symmetry B2 KE= 3.549323587115D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -20.555995 29.193427 2 (A1)--O -1.343759 2.608551 3 (B2)--O -0.705612 1.774662 4 (A1)--O -0.578376 2.157104 5 (B1)--O -0.504348 2.260236 6 (A1)--V 0.141611 0.576784 7 (B2)--V 0.203770 0.552050 8 (B2)--V 0.540864 1.103383 9 (A1)--V 0.602271 1.348196 10 (A1)--V 0.668563 1.462807 11 (B1)--V 0.787216 1.950338 12 (A1)--V 0.795957 1.106266 13 (B2)--V 0.805631 1.736823 14 (A2)--V 0.861796 1.089870 15 (B1)--V 0.951364 1.140422 16 (A1)--V 1.136237 2.254483 17 (B2)--V 1.196577 1.366829 18 (B2)--V 1.520678 2.495711 19 (A1)--V 1.560515 2.864770 20 (B1)--V 2.038561 2.531028 21 (B2)--V 2.058815 2.684151 22 (A2)--V 2.062395 2.580777 23 (A1)--V 2.171459 2.853651 24 (A1)--V 2.234684 2.912920 25 (A1)--V 2.583479 3.888561 26 (B2)--V 2.962032 4.317202 27 (B1)--V 3.348367 3.762954 28 (A1)--V 3.484736 3.898525 29 (A2)--V 3.585054 4.039463 30 (B2)--V 3.654466 4.099946 31 (B1)--V 3.795568 6.577386 32 (B2)--V 3.873398 4.573495 33 (A1)--V 3.885567 4.397604 34 (A2)--V 3.961093 4.453939 35 (B1)--V 4.016697 5.381326 36 (B2)--V 4.071852 5.896976 37 (A1)--V 4.187602 6.643133 38 (A2)--V 4.302196 4.710408 39 (A1)--V 4.372391 5.880183 40 (B2)--V 4.585076 5.924420 41 (B1)--V 4.679932 6.752035 42 (B2)--V 4.855749 5.927345 43 (A1)--V 5.146230 7.756408 44 (A1)--V 5.248573 8.127462 45 (B2)--V 5.522629 7.441788 46 (B1)--V 6.045816 6.952967 47 (A1)--V 6.562707 8.369688 48 (B1)--V 6.904791 8.774269 49 (A2)--V 6.933459 9.424718 50 (B1)--V 7.003728 8.736479 51 (A1)--V 7.009684 9.910958 52 (B2)--V 7.031017 8.750366 53 (A1)--V 7.173287 9.836147 54 (A2)--V 7.229030 8.195025 55 (A1)--V 7.447661 9.383562 56 (B2)--V 7.785581 9.632841 57 (B2)--V 8.273937 10.706872 58 (A1)--V 12.793114 31.435242 Total kinetic energy from orbitals= 7.598795975268D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 O(17) 0.00000 0.00000 0.00000 0.00000 2 H(1) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 27 18:33:27 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-2-4\SP\ROCCSD(T)-FC1\CC-pVTZ\H2O1\LOOS\27-Mar-2019\0\ \#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\0, 1\O\H,1,0.96210248\H,1,0.96210248,2,103.71685008\\Version=ES64L-G09Rev D.01\State=1-A1\HF=-76.0567455\MP2=-76.3322203\MP3=-76.3361676\PUHF=-7 6.0567455\PMP2-0=-76.3322203\MP4SDQ=-76.3382322\CCSD=-76.3379279\CCSD( T)=-76.345747\RMSD=6.422e-09\PG=C02V [C2(O1),SGV(H2)]\\@ STEINBACH'S GUIDELINES FOR SYSTEMS PROGRAMMING: NEVER TEST FOR AN ERROR CONDITION YOU DON'T KNOW HOW TO HANDLE. Job cpu time: 0 days 0 hours 0 minutes 32.5 seconds. File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 18:33:27 2019.