Entering Gaussian System, Link 0=g09 Input=OH.inp Output=OH.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-133007.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 133008. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 5-Apr-2019 ****************************************** %nproc=24 Will use up to 24 processors via shared memory. %mem=100GB ----------------------------------------- #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint ----------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Fri Apr 5 09:03:10 2019, MaxMem= 13421772800 cpu: 1.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 O H 1 ROH Variables: ROH 0.97613 NAtoms= 2 NQM= 2 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 IAtWgt= 16 1 AtmWgt= 15.9949146 1.0078250 NucSpn= 0 1 AtZEff= 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 AtZNuc= 8.0000000 1.0000000 Leave Link 101 at Fri Apr 5 09:03:11 2019, MaxMem= 13421772800 cpu: 1.3 (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 0.976133 --------------------------------------------------------------------- Stoichiometry HO(2) Framework group C*V[C*(HO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.108459 2 1 0 0.000000 0.000000 -0.867674 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 559.4364579 559.4364579 Leave Link 202 at Fri Apr 5 09:03:11 2019, MaxMem= 13421772800 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 3 primitive shells out of 41 were deleted. AO basis set (Overlap normalization): Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.204958291676 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 0.204958291676 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 0.204958291676 0.1752000000D+01 0.1000000000D+01 Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.204958291676 0.2384000000D+00 0.1000000000D+01 Atom O1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.204958291676 0.7376000000D-01 0.1000000000D+01 Atom O1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.204958291676 0.3446000000D+02 0.4116348957D-01 0.7749000000D+01 0.2577628359D+00 0.2280000000D+01 0.8024192744D+00 Atom O1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.204958291676 0.7156000000D+00 0.1000000000D+01 Atom O1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.204958291676 0.2140000000D+00 0.1000000000D+01 Atom O1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.204958291676 0.5974000000D-01 0.1000000000D+01 Atom O1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.204958291676 0.2314000000D+01 0.1000000000D+01 Atom O1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.204958291676 0.6450000000D+00 0.1000000000D+01 Atom O1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.204958291676 0.2140000000D+00 0.1000000000D+01 Atom O1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.204958291676 0.1428000000D+01 0.1000000000D+01 Atom O1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.204958291676 0.5000000000D+00 0.1000000000D+01 Atom H2 Shell 15 S 3 bf 47 - 47 0.000000000000 0.000000000000 -1.639666333411 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H2 Shell 16 S 1 bf 48 - 48 0.000000000000 0.000000000000 -1.639666333411 0.3258000000D+00 0.1000000000D+01 Atom H2 Shell 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 -1.639666333411 0.1027000000D+00 0.1000000000D+01 Atom H2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 -1.639666333411 0.2526000000D-01 0.1000000000D+01 Atom H2 Shell 19 P 1 bf 51 - 53 0.000000000000 0.000000000000 -1.639666333411 0.1407000000D+01 0.1000000000D+01 Atom H2 Shell 20 P 1 bf 54 - 56 0.000000000000 0.000000000000 -1.639666333411 0.3880000000D+00 0.1000000000D+01 Atom H2 Shell 21 P 1 bf 57 - 59 0.000000000000 0.000000000000 -1.639666333411 0.1020000000D+00 0.1000000000D+01 Atom H2 Shell 22 D 1 bf 60 - 64 0.000000000000 0.000000000000 -1.639666333411 0.1057000000D+01 0.1000000000D+01 Atom H2 Shell 23 D 1 bf 65 - 69 0.000000000000 0.000000000000 -1.639666333411 0.2470000000D+00 0.1000000000D+01 There are 37 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 30 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 16 symmetry adapted basis functions of B2 symmetry. 69 basis functions, 99 primitive gaussians, 80 cartesian basis functions 5 alpha electrons 4 beta electrons nuclear repulsion energy 4.3369257307 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= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Fri Apr 5 09:03:11 2019, MaxMem= 13421772800 cpu: 0.9 (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. NBasis= 69 RedAO= T EigKep= 1.02D-03 NBF= 30 7 16 16 NBsUse= 69 1.00D-06 EigRej= -1.00D+00 NBFU= 30 7 16 16 Leave Link 302 at Fri Apr 5 09:03:11 2019, MaxMem= 13421772800 cpu: 3.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 5 09:03:11 2019, MaxMem= 13421772800 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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= -75.3693902100686 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (SG) Leave Link 401 at Fri Apr 5 09:03:11 2019, MaxMem= 13421772800 cpu: 4.3 (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=4925458. IVT= 40327 IEndB= 40327 NGot= 13421772800 MDV= 13420219505 LenX= 13420219505 LenY= 13420212664 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= 2415 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -75.3940632211622 DIIS: error= 3.70D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -75.3940632211622 IErMin= 1 ErrMin= 3.70D-02 ErrMax= 3.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.75D-02 BMatP= 9.75D-02 IDIUse=3 WtCom= 6.30D-01 WtEn= 3.70D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.205 Goal= None Shift= 0.000 GapD= 0.205 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.45D-03 MaxDP=2.63D-02 OVMax= 5.40D-02 Cycle 2 Pass 1 IDiag 1: E= -75.4050925047970 Delta-E= -0.011029283635 Rises=F Damp=T DIIS: error= 2.19D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -75.4050925047970 IErMin= 2 ErrMin= 2.19D-02 ErrMax= 2.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-02 BMatP= 9.75D-02 IDIUse=3 WtCom= 7.81D-01 WtEn= 2.19D-01 Coeff-Com: -0.786D+00 0.179D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.614D+00 0.161D+01 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=9.55D-04 MaxDP=2.45D-02 DE=-1.10D-02 OVMax= 3.91D-02 Cycle 3 Pass 1 IDiag 1: E= -75.4158786771027 Delta-E= -0.010786172306 Rises=F Damp=F DIIS: error= 3.76D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -75.4158786771027 IErMin= 3 ErrMin= 3.76D-03 ErrMax= 3.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-04 BMatP= 2.39D-02 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.76D-02 Coeff-Com: -0.235D+00 0.418D+00 0.817D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.226D+00 0.402D+00 0.824D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=3.50D-04 MaxDP=1.19D-02 DE=-1.08D-02 OVMax= 1.43D-02 Cycle 4 Pass 1 IDiag 1: E= -75.4163656207634 Delta-E= -0.000486943661 Rises=F Damp=F DIIS: error= 5.25D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -75.4163656207634 IErMin= 4 ErrMin= 5.25D-04 ErrMax= 5.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 7.34D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.25D-03 Coeff-Com: -0.673D-02 0.674D-02 0.421D-01 0.958D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.670D-02 0.671D-02 0.419D-01 0.958D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.58D-04 MaxDP=5.56D-03 DE=-4.87D-04 OVMax= 4.29D-03 Cycle 5 Pass 1 IDiag 1: E= -75.4163785783472 Delta-E= -0.000012957584 Rises=F Damp=F DIIS: error= 2.56D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -75.4163785783472 IErMin= 5 ErrMin= 2.56D-04 ErrMax= 2.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-06 BMatP= 1.07D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.56D-03 Coeff-Com: 0.269D-01-0.493D-01-0.868D-01 0.192D+00 0.917D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.268D-01-0.492D-01-0.866D-01 0.191D+00 0.918D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=7.40D-05 MaxDP=2.44D-03 DE=-1.30D-05 OVMax= 2.08D-03 Cycle 6 Pass 1 IDiag 1: E= -75.4163818011768 Delta-E= -0.000003222830 Rises=F Damp=F DIIS: error= 6.38D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -75.4163818011768 IErMin= 6 ErrMin= 6.38D-05 ErrMax= 6.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-07 BMatP= 1.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.376D-02-0.662D-02-0.939D-02-0.357D-01 0.167D+00 0.881D+00 Coeff: 0.376D-02-0.662D-02-0.939D-02-0.357D-01 0.167D+00 0.881D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.63D-05 MaxDP=6.09D-04 DE=-3.22D-06 OVMax= 7.00D-04 Cycle 7 Pass 1 IDiag 1: E= -75.4163821425558 Delta-E= -0.000000341379 Rises=F Damp=F DIIS: error= 3.21D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -75.4163821425558 IErMin= 7 ErrMin= 3.21D-05 ErrMax= 3.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-08 BMatP= 2.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.942D-03-0.164D-02-0.769D-04-0.161D-01-0.458D-01 0.124D+00 Coeff-Com: 0.939D+00 Coeff: 0.942D-03-0.164D-02-0.769D-04-0.161D-01-0.458D-01 0.124D+00 Coeff: 0.939D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=4.24D-06 MaxDP=1.41D-04 DE=-3.41D-07 OVMax= 2.79D-04 Cycle 8 Pass 1 IDiag 1: E= -75.4163821971897 Delta-E= -0.000000054634 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -75.4163821971897 IErMin= 8 ErrMin= 1.39D-05 ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-09 BMatP= 3.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D-03 0.411D-03 0.805D-03 0.301D-02-0.335D-01-0.116D+00 Coeff-Com: 0.249D+00 0.896D+00 Coeff: -0.236D-03 0.411D-03 0.805D-03 0.301D-02-0.335D-01-0.116D+00 Coeff: 0.249D+00 0.896D+00 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.92D-06 MaxDP=7.06D-05 DE=-5.46D-08 OVMax= 9.87D-05 Cycle 9 Pass 1 IDiag 1: E= -75.4163822062008 Delta-E= -0.000000009011 Rises=F Damp=F DIIS: error= 1.73D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -75.4163822062008 IErMin= 9 ErrMin= 1.73D-06 ErrMax= 1.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 5.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.995D-04 0.185D-03 0.358D-04 0.295D-03 0.322D-02-0.782D-03 Coeff-Com: -0.635D-01-0.260D-01 0.109D+01 Coeff: -0.995D-04 0.185D-03 0.358D-04 0.295D-03 0.322D-02-0.782D-03 Coeff: -0.635D-01-0.260D-01 0.109D+01 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=2.50D-07 MaxDP=8.91D-06 DE=-9.01D-09 OVMax= 7.93D-06 Cycle 10 Pass 1 IDiag 1: E= -75.4163822064158 Delta-E= -0.000000000215 Rises=F Damp=F DIIS: error= 3.77D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -75.4163822064158 IErMin=10 ErrMin= 3.77D-07 ErrMax= 3.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-12 BMatP= 1.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.287D-04 0.542D-04 0.564D-04-0.452D-03 0.583D-03 0.668D-02 Coeff-Com: -0.846D-02-0.345D-01-0.727D-01 0.111D+01 Coeff: -0.287D-04 0.542D-04 0.564D-04-0.452D-03 0.583D-03 0.668D-02 Coeff: -0.846D-02-0.345D-01-0.727D-01 0.111D+01 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=3.82D-08 MaxDP=6.70D-07 DE=-2.15D-10 OVMax= 1.54D-06 Cycle 11 Pass 1 IDiag 1: E= -75.4163822064252 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -75.4163822064252 IErMin=11 ErrMin= 1.14D-07 ErrMax= 1.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-13 BMatP= 6.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-05 0.194D-05 0.720D-05-0.213D-04-0.196D-03-0.974D-04 Coeff-Com: 0.197D-02 0.621D-02-0.256D-01-0.173D+00 0.119D+01 Coeff: -0.112D-05 0.194D-05 0.720D-05-0.213D-04-0.196D-03-0.974D-04 Coeff: 0.197D-02 0.621D-02-0.256D-01-0.173D+00 0.119D+01 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=2.57D-07 DE=-9.35D-12 OVMax= 4.29D-07 Cycle 12 Pass 1 IDiag 1: E= -75.4163822064256 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.61D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -75.4163822064256 IErMin=12 ErrMin= 6.61D-09 ErrMax= 6.61D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-15 BMatP= 2.92D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-06 0.183D-06-0.316D-06 0.368D-05-0.288D-05-0.669D-04 Coeff-Com: -0.220D-04 0.215D-03 0.263D-02-0.348D-02-0.768D-01 0.108D+01 Coeff: -0.110D-06 0.183D-06-0.316D-06 0.368D-05-0.288D-05-0.669D-04 Coeff: -0.220D-04 0.215D-03 0.263D-02-0.348D-02-0.768D-01 0.108D+01 Gap= 0.194 Goal= None Shift= 0.000 RMSDP=8.19D-10 MaxDP=2.57D-08 DE=-3.98D-13 OVMax= 2.24D-08 SCF Done: E(ROHF) = -75.4163822064 A.U. after 12 cycles NFock= 12 Conv=0.82D-09 -V/T= 2.0011 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 7.533339705903D+01 PE=-1.879402955153D+02 EE= 3.285359051916D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Fri Apr 5 09:03:12 2019, MaxMem= 13421772800 cpu: 15.6 (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 = 0.5000 = 0.7500 S= 0.5000 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 1.07D-04 Largest core mixing into a valence orbital is 1.50D-05 Largest valence mixing into a core orbital is 1.25D-04 Largest core mixing into a valence orbital is 3.04D-05 Range of M.O.s used for correlation: 2 69 NBasis= 69 NAE= 5 NBE= 4 NFC= 1 NFV= 0 NROrb= 68 NOA= 4 NOB= 3 NVA= 64 NVB= 65 **** Warning!!: The largest alpha MO coefficient is 0.13407040D+02 **** Warning!!: The largest beta MO coefficient is 0.13516450D+02 Singles contribution to E2= -0.3367241213D-02 Leave Link 801 at Fri Apr 5 09:03:12 2019, MaxMem= 13421772800 cpu: 7.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 4 LenV= 13421462418 LASXX= 152996 LTotXX= 152996 LenRXX= 152996 LTotAB= 162102 MaxLAS= 881280 LenRXY= 881280 NonZer= 931872 LenScr= 1966080 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 3000356 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 24 JobTyp=1 Pass 1: I= 1 to 4. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 2 MOrb= 3 LenV= 13421462418 LASXX= 116724 LTotXX= 116724 LenRXX= 660960 LTotAB= 109558 MaxLAS= 660960 LenRXY= 109558 NonZer= 698904 LenScr= 1441792 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 2212310 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 24 JobTyp=2 Pass 1: I= 1 to 3. (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 = 0.7514428459D-02 E2= -0.3283895298D-01 alpha-beta T2 = 0.3512705050D-01 E2= -0.1587222865D+00 beta-beta T2 = 0.3693273062D-02 E2= -0.1535475915D-01 ANorm= 0.1023500229D+01 E2 = -0.2102832398D+00 EUMP2 = -0.75626665446225D+02 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.75416382206D+02 E(PMP2)= -0.75626665446D+02 Leave Link 804 at Fri Apr 5 09:03:13 2019, MaxMem= 13421772800 cpu: 18.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. Frozen-core window: NFC= 1 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=4865973. 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= 2415 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= 34 NAB= 12 NAA= 6 NBB= 3. DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. MP4(R+Q)= 0.14835502D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.1604701D-02 conv= 1.00D-05. RLE energy= -0.2069649488 E3= -0.11478208D-01 EROMP3= -0.75638143654D+02 E4(SDQ)= -0.11843546D-02 ROMP4(SDQ)= -0.75639328008D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.20691021 E(Corr)= -75.623292415 NORM(A)= 0.10225417D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.2014695D-01 conv= 1.00D-05. RLE energy= -0.2092255371 DE(Corr)= -0.21817520 E(CORR)= -75.634557410 Delta=-1.13D-02 NORM(A)= 0.10230851D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.0205663D-01 conv= 1.00D-05. RLE energy= -0.2135373381 DE(Corr)= -0.21892219 E(CORR)= -75.635304399 Delta=-7.47D-04 NORM(A)= 0.10244584D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 7.4370424D-02 conv= 1.00D-05. RLE energy= -0.2306022147 DE(Corr)= -0.22009396 E(CORR)= -75.636476166 Delta=-1.17D-03 NORM(A)= 0.10323042D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 5.6456746D-02 conv= 1.00D-05. RLE energy= -0.2223554289 DE(Corr)= -0.22544633 E(CORR)= -75.641828539 Delta=-5.35D-03 NORM(A)= 0.10281925D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 7.1398119D-03 conv= 1.00D-05. RLE energy= -0.2231949332 DE(Corr)= -0.22291537 E(CORR)= -75.639297579 Delta= 2.53D-03 NORM(A)= 0.10286330D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 8.5709622D-04 conv= 1.00D-05. RLE energy= -0.2231857997 DE(Corr)= -0.22318913 E(CORR)= -75.639571335 Delta=-2.74D-04 NORM(A)= 0.10286307D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 3.3247969D-04 conv= 1.00D-05. RLE energy= -0.2231873955 DE(Corr)= -0.22318895 E(CORR)= -75.639571153 Delta= 1.82D-07 NORM(A)= 0.10286273D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.2729036D-04 conv= 1.00D-05. RLE energy= -0.2231876486 DE(Corr)= -0.22318697 E(CORR)= -75.639569178 Delta= 1.98D-06 NORM(A)= 0.10286271D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 5.0436309D-05 conv= 1.00D-05. RLE energy= -0.2231877050 DE(Corr)= -0.22318756 E(CORR)= -75.639569766 Delta=-5.89D-07 NORM(A)= 0.10286271D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.9066621D-05 conv= 1.00D-05. RLE energy= -0.2231876596 DE(Corr)= -0.22318759 E(CORR)= -75.639569792 Delta=-2.56D-08 NORM(A)= 0.10286272D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 7.9214078D-06 conv= 1.00D-05. RLE energy= -0.2231877285 DE(Corr)= -0.22318771 E(CORR)= -75.639569912 Delta=-1.20D-07 NORM(A)= 0.10286273D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 3.3854485D-06 conv= 1.00D-05. RLE energy= -0.2231877226 DE(Corr)= -0.22318771 E(CORR)= -75.639569917 Delta=-4.95D-09 NORM(A)= 0.10286274D+01 CI/CC converged in 13 iterations to DelEn=-4.95D-09 Conv= 1.00D-07 ErrA1= 3.39D-06 Conv= 1.00D-05 Largest amplitude= 2.27D-02 Time for triples= 3156.20 seconds. T4(CCSD)= -0.61560963D-02 T5(CCSD)= 0.17910744D-03 CCSD(T)= -0.75645546905D+02 Discarding MO integrals. Leave Link 913 at Fri Apr 5 09:05:41 2019, MaxMem= 13421772800 cpu: 3411.8 (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 (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (?A) (?A) (?A) (PI) (PI) (PI) (?B) (PI) (?B) (?B) (?B) (PI) (SG) (PI) (PI) (PI) (SG) (?C) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI) (?C) (?C) (?C) (?C) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (PI) (PI) (?D) (PHI) (PHI) (?D) (?D) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (SG) Unable to determine electronic state: partially filled degenerate orbitals. Alpha occ. eigenvalues -- -20.63955 -1.37752 -0.67985 -0.64678 -0.55669 Alpha virt. eigenvalues -- 0.02972 0.13654 0.15324 0.16251 0.18323 Alpha virt. eigenvalues -- 0.26181 0.26825 0.27445 0.42570 0.62740 Alpha virt. eigenvalues -- 0.63775 0.64613 0.71385 0.72715 0.85572 Alpha virt. eigenvalues -- 0.87328 0.88218 0.92845 0.93684 0.93780 Alpha virt. eigenvalues -- 0.98090 0.99814 1.00740 1.49245 1.51016 Alpha virt. eigenvalues -- 1.69832 2.02153 2.04297 2.04298 2.09878 Alpha virt. eigenvalues -- 2.10019 2.25130 2.28622 2.31781 2.31900 Alpha virt. eigenvalues -- 2.45257 2.48142 2.72874 2.76518 3.56691 Alpha virt. eigenvalues -- 4.01943 4.02348 4.02363 4.07648 4.29519 Alpha virt. eigenvalues -- 4.30713 4.62929 5.09397 5.23773 5.27549 Alpha virt. eigenvalues -- 6.13825 6.43384 6.43386 6.59292 6.59406 Alpha virt. eigenvalues -- 6.96901 6.97001 7.12204 7.16389 7.17059 Alpha virt. eigenvalues -- 7.22713 7.35360 7.67817 12.78959 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.63955 -1.37752 -0.67985 -0.64678 -0.55669 1 1 O 1S 0.97690 -0.20792 -0.06360 0.00000 0.00000 2 2S -0.00945 0.51293 0.17538 0.00000 0.00000 3 3S 0.04328 0.14337 0.05258 0.00000 0.00000 4 4S 0.00239 0.32791 0.26256 0.00000 0.00000 5 5S 0.00027 0.03055 0.04667 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 0.38042 7 6PY 0.00000 0.00000 0.00000 0.36637 0.00000 8 6PZ -0.00164 -0.04659 0.30187 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.49034 10 7PY 0.00000 0.00000 0.00000 0.46489 0.00000 11 7PZ 0.00175 -0.06457 0.36836 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.30820 13 8PY 0.00000 0.00000 0.00000 0.33761 0.00000 14 8PZ -0.00088 -0.02659 0.19217 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.01536 16 9PY 0.00000 0.00000 0.00000 0.03268 0.00000 17 9PZ -0.00028 -0.00459 0.00891 0.00000 0.00000 18 10D 0 0.00008 0.00454 -0.01028 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00518 20 10D-1 0.00000 0.00000 0.00000 -0.00494 0.00000 21 10D+2 -0.00014 -0.00059 -0.00005 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 -0.00052 0.01207 -0.01909 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.01324 25 11D-1 0.00000 0.00000 0.00000 -0.01248 0.00000 26 11D+2 -0.00017 -0.00096 0.00010 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00051 0.00243 0.00209 0.00000 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00583 30 12D-1 0.00000 0.00000 0.00000 -0.00554 0.00000 31 12D+2 0.00002 -0.00284 -0.00047 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00009 -0.00183 0.00237 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.00087 35 13F-1 0.00000 0.00000 0.00000 0.00252 0.00000 36 13F+2 0.00001 -0.00024 0.00164 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00529 39 13F-3 0.00000 0.00000 0.00000 0.00235 0.00000 40 14F 0 -0.00002 -0.00174 0.00086 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.00182 42 14F-1 0.00000 0.00000 0.00000 0.00079 0.00000 43 14F+2 0.00000 0.00002 0.00147 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00490 46 14F-3 0.00000 0.00000 0.00000 0.00262 0.00000 47 2 H 1S 0.00050 0.10044 -0.15476 0.00000 0.00000 48 2S 0.00065 0.08336 -0.27710 0.00000 0.00000 49 3S -0.00077 -0.02500 -0.07934 0.00000 0.00000 50 4S 0.00007 -0.00211 -0.00063 0.00000 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00965 52 5PY 0.00000 0.00000 0.00000 0.01051 0.00000 53 5PZ 0.00035 0.01454 -0.01381 0.00000 0.00000 54 6PX 0.00000 0.00000 0.00000 0.00000 0.02483 55 6PY 0.00000 0.00000 0.00000 0.02910 0.00000 56 6PZ 0.00127 0.01162 -0.03938 0.00000 0.00000 57 7PX 0.00000 0.00000 0.00000 0.00000 0.00776 58 7PY 0.00000 0.00000 0.00000 0.01611 0.00000 59 7PZ 0.00009 -0.00976 0.00197 0.00000 0.00000 60 8D 0 0.00004 0.00331 -0.00640 0.00000 0.00000 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00445 62 8D-1 0.00000 0.00000 0.00000 0.00484 0.00000 63 8D+2 0.00000 0.00007 -0.00042 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00072 0.00022 -0.00074 0.00000 0.00000 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00731 67 9D-1 0.00000 0.00000 0.00000 0.00723 0.00000 68 9D+2 -0.00001 -0.00011 -0.00090 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.02972 0.13654 0.15324 0.16251 0.18323 1 1 O 1S -0.02048 0.00672 0.00000 0.00000 0.05141 2 2S 0.05438 -0.05763 0.00000 0.00000 -0.12157 3 3S 0.01266 -0.01577 0.00000 0.00000 -0.05441 4 4S 0.51595 1.28917 0.00000 0.00000 0.74430 5 5S 1.89896 5.01892 0.00000 0.00000 3.31106 6 6PX 0.00000 0.00000 -0.08232 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 -0.09537 0.00000 8 6PZ -0.03045 0.09776 0.00000 0.00000 0.03390 9 7PX 0.00000 0.00000 -0.05913 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 -0.07157 0.00000 11 7PZ -0.07139 0.02766 0.00000 0.00000 -0.02429 12 8PX 0.00000 0.00000 -0.21265 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 -0.22144 0.00000 14 8PZ -0.41022 -0.47211 0.00000 0.00000 -0.76142 15 9PX 0.00000 0.00000 1.45512 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 1.46454 0.00000 17 9PZ -0.37950 -2.03920 0.00000 0.00000 0.56091 18 10D 0 -0.00112 -0.00040 0.00000 0.00000 -0.00364 19 10D+1 0.00000 0.00000 -0.00190 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 -0.00175 0.00000 21 10D+2 0.00019 -0.00014 0.00000 0.00000 -0.00049 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.03060 0.03178 0.00000 0.00000 0.09718 24 11D+1 0.00000 0.00000 0.02478 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.02557 0.00000 26 11D+2 0.00135 -0.00047 0.00000 0.00000 -0.00274 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.08404 0.11980 0.00000 0.00000 0.06878 29 12D+1 0.00000 0.00000 -0.13536 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 -0.13776 0.00000 31 12D+2 -0.00273 -0.00030 0.00000 0.00000 0.00723 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 -0.00089 -0.00332 0.00000 0.00000 -0.00435 34 13F+1 0.00000 0.00000 -0.00266 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 -0.00325 0.00000 36 13F+2 -0.00024 0.00067 0.00000 0.00000 0.00019 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 -0.00096 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 -0.00103 0.00000 40 14F 0 -0.01348 -0.00006 0.00000 0.00000 -0.02728 41 14F+1 0.00000 0.00000 0.00599 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00602 0.00000 43 14F+2 -0.00028 0.00056 0.00000 0.00000 0.00057 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00055 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00051 0.00000 47 2 H 1S -0.00099 0.00590 0.00000 0.00000 0.05088 48 2S -0.34632 -0.39817 0.00000 0.00000 -0.67882 49 3S -1.35563 -4.59539 0.00000 0.00000 -1.58582 50 4S -1.60965 -1.32201 0.00000 0.00000 -1.18221 51 5PX 0.00000 0.00000 0.00085 0.00000 0.00000 52 5PY 0.00000 0.00000 0.00000 0.00029 0.00000 53 5PZ 0.00080 -0.00400 0.00000 0.00000 -0.02456 54 6PX 0.00000 0.00000 -0.01783 0.00000 0.00000 55 6PY 0.00000 0.00000 0.00000 -0.01809 0.00000 56 6PZ -0.12728 -0.35632 0.00000 0.00000 -0.31752 57 7PX 0.00000 0.00000 -0.47610 0.00000 0.00000 58 7PY 0.00000 0.00000 0.00000 -0.49310 0.00000 59 7PZ -0.41158 -1.63307 0.00000 0.00000 -1.53121 60 8D 0 -0.00807 -0.02096 0.00000 0.00000 -0.02087 61 8D+1 0.00000 0.00000 0.00497 0.00000 0.00000 62 8D-1 0.00000 0.00000 0.00000 0.00506 0.00000 63 8D+2 0.00007 -0.00019 0.00000 0.00000 0.00031 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 65 9D 0 -0.03409 -0.16847 0.00000 0.00000 -0.12734 66 9D+1 0.00000 0.00000 -0.06240 0.00000 0.00000 67 9D-1 0.00000 0.00000 0.00000 -0.06554 0.00000 68 9D+2 -0.00119 0.00343 0.00000 0.00000 0.00043 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.26181 0.26825 0.27445 0.42570 0.62740 1 1 O 1S 0.02226 0.00000 0.00000 0.05393 0.00667 2 2S -0.08377 0.00000 0.00000 -0.10368 0.11802 3 3S -0.04398 0.00000 0.00000 -0.03098 0.02968 4 4S 0.41155 0.00000 0.00000 -3.98562 -1.64297 5 5S 4.91452 0.00000 0.00000 -8.80752 -4.43205 6 6PX 0.00000 -0.05138 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 -0.05884 0.00000 0.00000 8 6PZ -0.06916 0.00000 0.00000 0.14341 -0.05975 9 7PX 0.00000 -0.02223 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 -0.02893 0.00000 0.00000 11 7PZ -0.12391 0.00000 0.00000 0.42762 0.03580 12 8PX 0.00000 -1.22610 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 -1.24120 0.00000 0.00000 14 8PZ -1.78062 0.00000 0.00000 1.32636 1.46124 15 9PX 0.00000 -1.31462 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 -1.30824 0.00000 0.00000 17 9PZ -1.85105 0.00000 0.00000 1.51520 1.60377 18 10D 0 -0.00686 0.00000 0.00000 0.00478 -0.02121 19 10D+1 0.00000 -0.00554 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 -0.00554 0.00000 0.00000 21 10D+2 0.00002 0.00000 0.00000 -0.00040 0.02198 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.07470 0.00000 0.00000 -0.11295 -0.07120 24 11D+1 0.00000 0.01815 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.01821 0.00000 0.00000 26 11D+2 -0.00304 0.00000 0.00000 -0.00284 -0.06255 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.67445 0.00000 0.00000 0.28268 -1.11174 29 12D+1 0.00000 0.58128 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.58959 0.00000 0.00000 31 12D+2 0.01524 0.00000 0.00000 0.00780 0.51704 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00643 0.00000 0.00000 0.01797 -0.00277 34 13F+1 0.00000 0.01136 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.01128 0.00000 0.00000 36 13F+2 -0.00036 0.00000 0.00000 0.00126 -0.00291 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 -0.00054 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 -0.00058 0.00000 0.00000 40 14F 0 -0.09364 0.00000 0.00000 -0.05107 0.07855 41 14F+1 0.00000 -0.09293 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 -0.09497 0.00000 0.00000 43 14F+2 -0.00131 0.00000 0.00000 0.00041 0.00547 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00021 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00020 0.00000 0.00000 47 2 H 1S -0.04194 0.00000 0.00000 0.04452 -0.13029 48 2S -1.65655 0.00000 0.00000 0.55528 0.96367 49 3S -4.25768 0.00000 0.00000 10.49339 5.52521 50 4S -0.64715 0.00000 0.00000 1.19836 0.30110 51 5PX 0.00000 -0.00368 0.00000 0.00000 0.00000 52 5PY 0.00000 0.00000 -0.00367 0.00000 0.00000 53 5PZ -0.00552 0.00000 0.00000 -0.01920 -0.01082 54 6PX 0.00000 0.39148 0.00000 0.00000 0.00000 55 6PY 0.00000 0.00000 0.39633 0.00000 0.00000 56 6PZ -0.41785 0.00000 0.00000 0.67544 0.67605 57 7PX 0.00000 2.54884 0.00000 0.00000 0.00000 58 7PY 0.00000 0.00000 2.55265 0.00000 0.00000 59 7PZ 0.57505 0.00000 0.00000 4.39198 0.48667 60 8D 0 -0.02935 0.00000 0.00000 0.04351 0.03289 61 8D+1 0.00000 0.00928 0.00000 0.00000 0.00000 62 8D-1 0.00000 0.00000 0.00964 0.00000 0.00000 63 8D+2 -0.00053 0.00000 0.00000 -0.00007 -0.00986 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.20100 0.00000 0.00000 0.62043 -0.14203 66 9D+1 0.00000 0.47118 0.00000 0.00000 0.00000 67 9D-1 0.00000 0.00000 0.47196 0.00000 0.00000 68 9D+2 -0.00202 0.00000 0.00000 0.00837 0.13196 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.63775 0.64613 0.71385 0.72715 0.85572 1 1 O 1S 0.00000 0.00545 0.00000 0.00000 0.00000 2 2S 0.00000 0.08802 0.00000 0.00000 0.00000 3 3S 0.00000 0.02044 0.00000 0.00000 0.00000 4 4S 0.00000 -1.21238 0.00000 0.00000 0.00000 5 5S 0.00000 -3.17206 0.00000 0.00000 0.00000 6 6PX 0.00000 0.00000 0.01305 0.00000 -0.17888 7 6PY 0.00000 0.00000 0.00000 0.01552 0.00000 8 6PZ 0.00000 -0.04097 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 -0.00689 0.00000 -0.49478 10 7PY 0.00000 0.00000 0.00000 -0.00320 0.00000 11 7PZ 0.00000 0.03291 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 -1.98173 0.00000 2.68400 13 8PY 0.00000 0.00000 0.00000 -2.01992 0.00000 14 8PZ 0.00000 0.93717 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 -1.09246 0.00000 -0.07624 16 9PY 0.00000 0.00000 0.00000 -1.09030 0.00000 17 9PZ 0.00000 1.13445 0.00000 0.00000 0.00000 18 10D 0 0.00000 -0.01588 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.02074 0.00000 0.03324 20 10D-1 0.00000 0.00000 0.00000 0.02080 0.00000 21 10D+2 0.00000 -0.03146 0.00000 0.00000 0.00000 22 10D-2 0.03839 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 -0.04649 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.05358 0.00000 -0.18847 25 11D-1 0.00000 0.00000 0.00000 0.05419 0.00000 26 11D+2 0.00000 0.09145 0.00000 0.00000 0.00000 27 11D-2 -0.11107 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00000 -0.71988 0.00000 0.00000 0.00000 29 12D+1 0.00000 0.00000 1.97545 0.00000 -0.20075 30 12D-1 0.00000 0.00000 0.00000 1.97414 0.00000 31 12D+2 0.00000 -0.72550 0.00000 0.00000 0.00000 32 12D-2 0.89089 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 -0.00068 0.00000 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.02313 0.00000 -0.00910 35 13F-1 0.00000 0.00000 0.00000 0.02327 0.00000 36 13F+2 0.00000 0.00401 0.00000 0.00000 0.00000 37 13F-2 -0.00494 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00005 0.00000 -0.00273 39 13F-3 0.00000 0.00000 0.00000 0.00007 0.00000 40 14F 0 0.00000 0.04453 0.00000 0.00000 0.00000 41 14F+1 0.00000 0.00000 -0.22212 0.00000 0.12730 42 14F-1 0.00000 0.00000 0.00000 -0.22110 0.00000 43 14F+2 0.00000 -0.01341 0.00000 0.00000 0.00000 44 14F-2 0.01411 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00030 0.00000 0.00555 46 14F-3 0.00000 0.00000 0.00000 0.00028 0.00000 47 2 H 1S 0.00000 -0.09517 0.00000 0.00000 0.00000 48 2S 0.00000 0.53842 0.00000 0.00000 0.00000 49 3S 0.00000 4.04798 0.00000 0.00000 0.00000 50 4S 0.00000 0.21315 0.00000 0.00000 0.00000 51 5PX 0.00000 0.00000 -0.05238 0.00000 0.00858 52 5PY 0.00000 0.00000 0.00000 -0.05403 0.00000 53 5PZ 0.00000 -0.01015 0.00000 0.00000 0.00000 54 6PX 0.00000 0.00000 0.84749 0.00000 -0.47630 55 6PY 0.00000 0.00000 0.00000 0.85127 0.00000 56 6PZ 0.00000 0.47737 0.00000 0.00000 0.00000 57 7PX 0.00000 0.00000 2.36932 0.00000 -1.20880 58 7PY 0.00000 0.00000 0.00000 2.38612 0.00000 59 7PZ 0.00000 0.44484 0.00000 0.00000 0.00000 60 8D 0 0.00000 0.02349 0.00000 0.00000 0.00000 61 8D+1 0.00000 0.00000 0.01868 0.00000 -0.02137 62 8D-1 0.00000 0.00000 0.00000 0.01753 0.00000 63 8D+2 0.00000 0.01095 0.00000 0.00000 0.00000 64 8D-2 -0.01468 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00000 -0.07265 0.00000 0.00000 0.00000 66 9D+1 0.00000 0.00000 1.14073 0.00000 -1.31092 67 9D-1 0.00000 0.00000 0.00000 1.17240 0.00000 68 9D+2 0.00000 -0.19242 0.00000 0.00000 0.00000 69 9D-2 0.23393 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 0.87328 0.88218 0.92845 0.93684 0.93780 1 1 O 1S 0.04884 0.00000 0.06357 0.00000 0.01872 2 2S -0.09923 0.00000 -0.18100 0.00000 -0.04668 3 3S 0.01087 0.00000 0.00754 0.00000 0.00238 4 4S -3.93979 0.00000 -3.85363 0.00000 -1.10585 5 5S -2.04220 0.00000 -5.45158 0.00000 -1.17448 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 -0.18365 0.00000 0.00000 0.00000 8 6PZ -0.01274 0.00000 -0.19029 0.00000 -0.03614 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 -0.48210 0.00000 0.00000 0.00000 11 7PZ 0.26121 0.00000 -0.09776 0.00000 0.00923 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 2.62982 0.00000 0.00000 0.00000 14 8PZ 4.28082 0.00000 5.47821 0.00000 1.53916 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 -0.07849 0.00000 0.00000 0.00000 17 9PZ 0.28623 0.00000 0.82543 0.00000 0.18013 18 10D 0 0.00587 0.00000 0.03686 0.00000 0.00757 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.03457 0.00000 0.00000 0.00000 21 10D+2 -0.00025 0.00000 0.00091 0.00000 -0.01376 22 10D-2 0.00000 0.00000 0.00000 -0.01357 0.00000 23 11D 0 -0.20321 0.00000 -0.44961 0.00000 -0.10762 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 -0.19097 0.00000 0.00000 0.00000 26 11D+2 -0.00483 0.00000 -0.01141 0.00000 0.05784 27 11D-2 0.00000 0.00000 0.00000 0.05923 0.00000 28 12D 0 -2.46111 0.00000 -1.22158 0.00000 -0.53127 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 -0.15565 0.00000 0.00000 0.00000 31 12D+2 0.10855 0.00000 0.21481 0.00000 -1.12998 32 12D-2 0.00000 0.00000 0.00000 -1.15570 0.00000 33 13F 0 -0.02155 0.00000 0.01113 0.00000 -0.00062 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00000 -0.01007 0.00000 0.00000 0.00000 36 13F+2 0.00275 0.00000 0.00334 0.00000 -0.02721 37 13F-2 0.00000 0.00000 0.00000 -0.02750 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 -0.00267 0.00000 0.00000 0.00000 40 14F 0 0.30258 0.00000 0.22740 0.00000 0.08128 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.12524 0.00000 0.00000 0.00000 43 14F+2 -0.01156 0.00000 -0.02094 0.00000 0.12996 44 14F-2 0.00000 0.00000 0.00000 0.13211 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00541 0.00000 0.00000 0.00000 47 2 H 1S 0.02673 0.00000 0.00780 0.00000 0.00508 48 2S 6.50568 0.00000 5.12459 0.00000 1.74221 49 3S 1.29842 0.00000 5.65380 0.00000 1.07909 50 4S 0.31716 0.00000 0.55783 0.00000 0.12981 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PY 0.00000 0.00651 0.00000 0.00000 0.00000 53 5PZ 0.06767 0.00000 0.08547 0.00000 0.02472 54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 6PY 0.00000 -0.45728 0.00000 0.00000 0.00000 56 6PZ 0.96837 0.00000 1.76279 0.00000 0.43543 57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 7PY 0.00000 -1.18423 0.00000 0.00000 0.00000 59 7PZ 0.10231 0.00000 0.78495 0.00000 0.08576 60 8D 0 0.04058 0.00000 0.13050 0.00000 0.02970 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 62 8D-1 0.00000 -0.02031 0.00000 0.00000 0.00000 63 8D+2 0.00684 0.00000 0.01156 0.00000 -0.05465 64 8D-2 0.00000 0.00000 0.00000 -0.05627 0.00000 65 9D 0 0.31671 0.00000 -0.70333 0.00000 -0.13737 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 67 9D-1 0.00000 -1.32823 0.00000 0.00000 0.00000 68 9D+2 -0.15449 0.00000 -0.27653 0.00000 1.40815 69 9D-2 0.00000 0.00000 0.00000 1.44350 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 0.98090 0.99814 1.00740 1.49245 1.51016 1 1 O 1S 0.00000 -0.06627 0.00000 0.00000 0.00000 2 2S 0.00000 0.07613 0.00000 0.00000 0.00000 3 3S 0.00000 0.04374 0.00000 0.00000 0.00000 4 4S 0.00000 -5.45317 0.00000 0.00000 0.00000 5 5S 0.00000 -5.86453 0.00000 0.00000 0.00000 6 6PX -0.16553 0.00000 0.00000 0.06915 0.00000 7 6PY 0.00000 0.00000 -0.18080 0.00000 0.07148 8 6PZ 0.00000 -0.21915 0.00000 0.00000 0.00000 9 7PX -0.59130 0.00000 0.00000 0.22984 0.00000 10 7PY 0.00000 0.00000 -0.61657 0.00000 0.23167 11 7PZ 0.00000 0.09619 0.00000 0.00000 0.00000 12 8PX 0.54529 0.00000 0.00000 3.46200 0.00000 13 8PY 0.00000 0.00000 0.63819 0.00000 3.47396 14 8PZ 0.00000 0.48563 0.00000 0.00000 0.00000 15 9PX -0.38053 0.00000 0.00000 0.53745 0.00000 16 9PY 0.00000 0.00000 -0.37459 0.00000 0.53535 17 9PZ 0.00000 0.69761 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.00574 0.00000 0.00000 0.00000 19 10D+1 -0.01080 0.00000 0.00000 0.03280 0.00000 20 10D-1 0.00000 0.00000 -0.01009 0.00000 0.03333 21 10D+2 0.00000 0.00138 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 -0.19845 0.00000 0.00000 0.00000 24 11D+1 0.02986 0.00000 0.00000 -0.01579 0.00000 25 11D-1 0.00000 0.00000 0.02477 0.00000 -0.02184 26 11D+2 0.00000 0.00034 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00000 1.13132 0.00000 0.00000 0.00000 29 12D+1 -0.46567 0.00000 0.00000 -2.17998 0.00000 30 12D-1 0.00000 0.00000 -0.48497 0.00000 -2.18462 31 12D+2 0.00000 -0.01299 0.00000 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 0.02273 0.00000 0.00000 0.00000 34 13F+1 0.00293 0.00000 0.00000 -0.02292 0.00000 35 13F-1 0.00000 0.00000 0.00090 0.00000 -0.02296 36 13F+2 0.00000 -0.00224 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 -0.00308 0.00000 0.00000 0.00026 0.00000 39 13F-3 0.00000 0.00000 -0.00322 0.00000 0.00027 40 14F 0 0.00000 -0.11271 0.00000 0.00000 0.00000 41 14F+1 0.06284 0.00000 0.00000 0.27157 0.00000 42 14F-1 0.00000 0.00000 0.07254 0.00000 0.27867 43 14F+2 0.00000 0.00458 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00878 0.00000 0.00000 0.00246 0.00000 46 14F-3 0.00000 0.00000 0.00921 0.00000 0.00242 47 2 H 1S 0.00000 -0.15743 0.00000 0.00000 0.00000 48 2S 0.00000 -0.88221 0.00000 0.00000 0.00000 49 3S 0.00000 9.34977 0.00000 0.00000 0.00000 50 4S 0.00000 0.62775 0.00000 0.00000 0.00000 51 5PX 0.01702 0.00000 0.00000 0.10634 0.00000 52 5PY 0.00000 0.00000 0.01728 0.00000 0.10457 53 5PZ 0.00000 -0.02533 0.00000 0.00000 0.00000 54 6PX -0.44008 0.00000 0.00000 -3.12143 0.00000 55 6PY 0.00000 0.00000 -0.45630 0.00000 -3.13518 56 6PZ 0.00000 1.37259 0.00000 0.00000 0.00000 57 7PX 0.31157 0.00000 0.00000 -1.76814 0.00000 58 7PY 0.00000 0.00000 0.25633 0.00000 -1.76588 59 7PZ 0.00000 4.33386 0.00000 0.00000 0.00000 60 8D 0 0.00000 0.05601 0.00000 0.00000 0.00000 61 8D+1 -0.06645 0.00000 0.00000 -0.06307 0.00000 62 8D-1 0.00000 0.00000 -0.06714 0.00000 -0.06330 63 8D+2 0.00000 -0.00152 0.00000 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00000 2.00219 0.00000 0.00000 0.00000 66 9D+1 0.93643 0.00000 0.00000 -1.89889 0.00000 67 9D-1 0.00000 0.00000 0.88647 0.00000 -1.89804 68 9D+2 0.00000 0.02569 0.00000 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 V V V V V Eigenvalues -- 1.69832 2.02153 2.04297 2.04298 2.09878 1 1 O 1S 0.00095 -0.02178 0.00000 0.00000 0.00130 2 2S -0.82847 1.06417 0.00000 0.00000 0.03940 3 3S -0.27484 0.38923 0.00000 0.00000 0.01252 4 4S 10.13774 -0.71488 0.00000 0.00000 -0.62834 5 5S 6.43572 0.59200 0.00000 0.00000 -0.30894 6 6PX 0.00000 0.00000 -0.00479 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 -0.00317 0.00000 8 6PZ -0.07645 -0.17060 0.00000 0.00000 0.00408 9 7PX 0.00000 0.00000 0.00524 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00738 0.00000 11 7PZ -1.16819 -0.16458 0.00000 0.00000 0.08373 12 8PX 0.00000 0.00000 -0.05900 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 -0.05712 0.00000 14 8PZ -5.31723 1.93481 0.00000 0.00000 0.35679 15 9PX 0.00000 0.00000 -0.00409 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 -0.00344 0.00000 17 9PZ -1.54175 -0.09829 0.00000 0.00000 0.05350 18 10D 0 -0.01241 -0.01936 0.00000 0.00000 0.00005 19 10D+1 0.00000 0.00000 -0.00059 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 -0.00058 0.00000 21 10D+2 -0.00296 0.00360 0.00000 0.00000 -0.00081 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.08342 -0.56690 0.00000 0.00000 -0.08071 24 11D+1 0.00000 0.00000 -0.00453 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 -0.00324 0.00000 26 11D+2 0.03425 -0.02511 0.00000 0.00000 1.18821 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 1.66286 -0.66232 0.00000 0.00000 -0.06737 29 12D+1 0.00000 0.00000 0.03936 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.03739 0.00000 31 12D+2 -0.01953 -0.00497 0.00000 0.00000 -0.56168 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 -0.04670 0.13005 0.00000 0.00000 0.00919 34 13F+1 0.00000 0.00000 0.00211 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 0.00198 0.00000 36 13F+2 -0.00021 -0.00572 0.00000 0.00000 0.02592 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 -0.13111 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 -0.13110 0.00000 40 14F 0 0.10801 -0.43845 0.00000 0.00000 -0.02095 41 14F+1 0.00000 0.00000 -0.03163 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 -0.02982 0.00000 43 14F+2 -0.00795 0.04978 0.00000 0.00000 -0.29405 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 1.06619 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 1.06624 0.00000 47 2 H 1S -0.18308 -0.25771 0.00000 0.00000 -0.00275 48 2S -6.60095 2.37886 0.00000 0.00000 0.50225 49 3S -9.57075 -1.51158 0.00000 0.00000 0.45304 50 4S -0.44192 -0.07137 0.00000 0.00000 0.02449 51 5PX 0.00000 0.00000 0.00092 0.00000 0.00000 52 5PY 0.00000 0.00000 0.00000 0.00083 0.00000 53 5PZ 0.01958 0.20206 0.00000 0.00000 0.00804 54 6PX 0.00000 0.00000 0.04884 0.00000 0.00000 55 6PY 0.00000 0.00000 0.00000 0.04752 0.00000 56 6PZ -3.67870 -0.75214 0.00000 0.00000 0.23572 57 7PX 0.00000 0.00000 0.02303 0.00000 0.00000 58 7PY 0.00000 0.00000 0.00000 0.02215 0.00000 59 7PZ -2.30601 -0.89152 0.00000 0.00000 0.12747 60 8D 0 -0.24861 0.23981 0.00000 0.00000 0.02488 61 8D+1 0.00000 0.00000 0.00470 0.00000 0.00000 62 8D-1 0.00000 0.00000 0.00000 0.00456 0.00000 63 8D+2 -0.00139 -0.00043 0.00000 0.00000 0.05028 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 65 9D 0 -0.32234 -1.37026 0.00000 0.00000 0.00369 66 9D+1 0.00000 0.00000 0.00987 0.00000 0.00000 67 9D-1 0.00000 0.00000 0.00000 0.00995 0.00000 68 9D+2 -0.00269 0.02936 0.00000 0.00000 -0.13865 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 V V V V V Eigenvalues -- 2.10019 2.25130 2.28622 2.31781 2.31900 1 1 O 1S 0.00000 0.00000 0.00000 0.00298 0.00000 2 2S 0.00000 0.00000 0.00000 -0.11027 0.00000 3 3S 0.00000 0.00000 0.00000 -0.05599 0.00000 4 4S 0.00000 0.00000 0.00000 0.90004 0.00000 5 5S 0.00000 0.00000 0.00000 0.25441 0.00000 6 6PX 0.00000 -0.01276 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 -0.01498 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.00000 0.00354 0.00000 9 7PX 0.00000 -0.02149 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 -0.01779 0.00000 0.00000 11 7PZ 0.00000 0.00000 0.00000 -0.08635 0.00000 12 8PX 0.00000 0.07509 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.07757 0.00000 0.00000 14 8PZ 0.00000 0.00000 0.00000 -0.77088 0.00000 15 9PX 0.00000 0.24335 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.24390 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.00000 -0.03791 0.00000 18 10D 0 0.00000 0.00000 0.00000 -0.00229 0.00000 19 10D+1 0.00000 0.01179 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.01192 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00249 0.00000 22 10D-2 -0.00101 0.00000 0.00000 0.00000 0.00285 23 11D 0 0.00000 0.00000 0.00000 0.10813 0.00000 24 11D+1 0.00000 0.92701 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.92228 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.34648 0.00000 27 11D-2 1.18920 0.00000 0.00000 0.00000 0.34903 28 12D 0 0.00000 0.00000 0.00000 0.28656 0.00000 29 12D+1 0.00000 -0.87023 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 -0.87239 0.00000 0.00000 31 12D+2 0.00000 0.00000 0.00000 -0.67382 0.00000 32 12D-2 -0.56097 0.00000 0.00000 0.00000 -0.67696 33 13F 0 0.00000 0.00000 0.00000 -0.00562 0.00000 34 13F+1 0.00000 -0.08359 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00000 -0.08409 0.00000 0.00000 36 13F+2 0.00000 0.00000 0.00000 -0.13009 0.00000 37 13F-2 0.02621 0.00000 0.00000 0.00000 -0.13073 38 13F+3 0.00000 -0.00281 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 -0.00257 0.00000 0.00000 40 14F 0 0.00000 0.00000 0.00000 -0.10021 0.00000 41 14F+1 0.00000 0.85945 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.86373 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 1.22686 0.00000 44 14F-2 -0.29702 0.00000 0.00000 0.00000 1.23171 45 14F+3 0.00000 0.01968 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.01782 0.00000 0.00000 47 2 H 1S 0.00000 0.00000 0.00000 0.04946 0.00000 48 2S 0.00000 0.00000 0.00000 -1.18403 0.00000 49 3S 0.00000 0.00000 0.00000 -0.22048 0.00000 50 4S 0.00000 0.00000 0.00000 -0.02554 0.00000 51 5PX 0.00000 -0.08860 0.00000 0.00000 0.00000 52 5PY 0.00000 0.00000 -0.08986 0.00000 0.00000 53 5PZ 0.00000 0.00000 0.00000 -0.03596 0.00000 54 6PX 0.00000 -0.24489 0.00000 0.00000 0.00000 55 6PY 0.00000 0.00000 -0.25279 0.00000 0.00000 56 6PZ 0.00000 0.00000 0.00000 -0.22421 0.00000 57 7PX 0.00000 -0.31585 0.00000 0.00000 0.00000 58 7PY 0.00000 0.00000 -0.31649 0.00000 0.00000 59 7PZ 0.00000 0.00000 0.00000 0.00024 0.00000 60 8D 0 0.00000 0.00000 0.00000 -0.03244 0.00000 61 8D+1 0.00000 -0.09903 0.00000 0.00000 0.00000 62 8D-1 0.00000 0.00000 -0.10253 0.00000 0.00000 63 8D+2 0.00000 0.00000 0.00000 0.03361 0.00000 64 8D-2 0.05025 0.00000 0.00000 0.00000 0.03378 65 9D 0 0.00000 0.00000 0.00000 0.08679 0.00000 66 9D+1 0.00000 0.33044 0.00000 0.00000 0.00000 67 9D-1 0.00000 0.00000 0.32579 0.00000 0.00000 68 9D+2 0.00000 0.00000 0.00000 0.71760 0.00000 69 9D-2 -0.14039 0.00000 0.00000 0.00000 0.72035 41 42 43 44 45 V V V V V Eigenvalues -- 2.45257 2.48142 2.72874 2.76518 3.56691 1 1 O 1S 0.01700 -0.01134 0.00000 0.00000 -0.02233 2 2S -0.14214 1.01938 0.00000 0.00000 0.32782 3 3S -0.23419 0.43364 0.00000 0.00000 0.17957 4 4S 13.44489 -2.30559 0.00000 0.00000 -0.92424 5 5S 5.15852 0.28470 0.00000 0.00000 -1.65212 6 6PX 0.00000 0.00000 -0.12277 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 -0.11894 0.00000 8 6PZ -0.18374 -0.14189 0.00000 0.00000 0.14011 9 7PX 0.00000 0.00000 -0.09031 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 -0.09178 0.00000 11 7PZ -1.89470 -0.08693 0.00000 0.00000 -0.25928 12 8PX 0.00000 0.00000 -3.37875 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 -3.35929 0.00000 14 8PZ -8.12524 3.83780 0.00000 0.00000 1.45488 15 9PX 0.00000 0.00000 -0.22138 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 -0.22176 0.00000 17 9PZ -0.61070 0.10007 0.00000 0.00000 0.47934 18 10D 0 -0.02425 0.02050 0.00000 0.00000 -0.07638 19 10D+1 0.00000 0.00000 -0.00954 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 -0.00894 0.00000 21 10D+2 -0.00118 0.00307 0.00000 0.00000 0.00234 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 1.96368 0.25736 0.00000 0.00000 -0.46607 24 11D+1 0.00000 0.00000 1.25193 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 1.24837 0.00000 26 11D+2 0.01367 0.04604 0.00000 0.00000 0.00178 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 1.84301 -2.43678 0.00000 0.00000 -0.52943 29 12D+1 0.00000 0.00000 1.60589 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 1.59721 0.00000 31 12D+2 0.01909 -0.05456 0.00000 0.00000 -0.00363 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 -0.08820 -0.05415 0.00000 0.00000 -0.11166 34 13F+1 0.00000 0.00000 0.09733 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 0.09894 0.00000 36 13F+2 0.00754 -0.00943 0.00000 0.00000 -0.00032 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00182 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00179 0.00000 40 14F 0 -0.61415 1.18325 0.00000 0.00000 0.82435 41 14F+1 0.00000 0.00000 -1.60096 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 -1.59724 0.00000 43 14F+2 -0.07213 0.07653 0.00000 0.00000 -0.00058 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 -0.01004 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 -0.00971 0.00000 47 2 H 1S 0.44607 -0.33787 0.00000 0.00000 1.41591 48 2S -13.23462 5.88212 0.00000 0.00000 0.05891 49 3S -7.03043 -1.81572 0.00000 0.00000 2.04660 50 4S -0.50568 -0.01698 0.00000 0.00000 0.09280 51 5PX 0.00000 0.00000 -0.00953 0.00000 0.00000 52 5PY 0.00000 0.00000 0.00000 -0.01303 0.00000 53 5PZ -0.26547 0.24596 0.00000 0.00000 -0.46162 54 6PX 0.00000 0.00000 3.51449 0.00000 0.00000 55 6PY 0.00000 0.00000 0.00000 3.49875 0.00000 56 6PZ -5.30611 -0.50701 0.00000 0.00000 0.10587 57 7PX 0.00000 0.00000 1.19868 0.00000 0.00000 58 7PY 0.00000 0.00000 0.00000 1.19237 0.00000 59 7PZ -2.19975 -1.35157 0.00000 0.00000 0.02166 60 8D 0 -0.36353 0.05138 0.00000 0.00000 0.36265 61 8D+1 0.00000 0.00000 0.14806 0.00000 0.00000 62 8D-1 0.00000 0.00000 0.00000 0.14203 0.00000 63 8D+2 0.00004 0.00333 0.00000 0.00000 -0.01952 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 65 9D 0 -0.55516 -1.04816 0.00000 0.00000 -0.37904 66 9D+1 0.00000 0.00000 1.48114 0.00000 0.00000 67 9D-1 0.00000 0.00000 0.00000 1.47497 0.00000 68 9D+2 -0.04065 0.04383 0.00000 0.00000 0.00842 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 V V V V V Eigenvalues -- 4.01943 4.02348 4.02363 4.07648 4.29519 1 1 O 1S 0.00000 -0.00116 0.00000 0.00000 0.00000 2 2S 0.00000 0.00259 0.00000 0.00000 0.00000 3 3S 0.00000 0.00266 0.00000 0.00000 0.00000 4 4S 0.00000 0.00857 0.00000 0.00000 0.00000 5 5S 0.00000 -0.01888 0.00000 0.00000 0.00000 6 6PX 0.00000 0.00000 -1.04645 0.00000 0.20611 7 6PY 0.00000 0.00000 0.00000 -1.03966 0.00000 8 6PZ 0.00000 0.00196 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 1.05701 0.00000 -0.45968 10 7PY 0.00000 0.00000 0.00000 1.03972 0.00000 11 7PZ 0.00000 -0.00869 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 -0.65367 0.00000 -1.54901 13 8PY 0.00000 0.00000 0.00000 -0.70058 0.00000 14 8PZ 0.00000 0.00193 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.22733 0.00000 -0.12324 16 9PY 0.00000 0.00000 0.00000 0.22337 0.00000 17 9PZ 0.00000 0.00646 0.00000 0.00000 0.00000 18 10D 0 0.00000 -0.00246 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 -0.04709 0.00000 0.01122 20 10D-1 0.00000 0.00000 0.00000 -0.04717 0.00000 21 10D+2 0.00000 -0.01269 0.00000 0.00000 0.00000 22 10D-2 -0.01273 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 -0.00274 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.41412 0.00000 0.23561 25 11D-1 0.00000 0.00000 0.00000 0.43302 0.00000 26 11D+2 0.00000 -0.27773 0.00000 0.00000 0.00000 27 11D-2 -0.27775 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00000 -0.00120 0.00000 0.00000 0.00000 29 12D+1 0.00000 0.00000 0.00861 0.00000 0.96056 30 12D-1 0.00000 0.00000 0.00000 0.03477 0.00000 31 12D+2 0.00000 0.14697 0.00000 0.00000 0.00000 32 12D-2 0.14702 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 -0.00170 0.00000 0.00000 0.00000 34 13F+1 0.00000 0.00000 -0.04692 0.00000 -0.18343 35 13F-1 0.00000 0.00000 0.00000 -0.04734 0.00000 36 13F+2 0.00000 -0.06708 0.00000 0.00000 0.00000 37 13F-2 -0.06705 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00430 0.00000 0.00032 39 13F-3 0.00000 0.00000 0.00000 0.00439 0.00000 40 14F 0 0.00000 0.01078 0.00000 0.00000 0.00000 41 14F+1 0.00000 0.00000 -0.16413 0.00000 -0.11009 42 14F-1 0.00000 0.00000 0.00000 -0.18105 0.00000 43 14F+2 0.00000 0.38846 0.00000 0.00000 0.00000 44 14F-2 0.38843 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 -0.00442 0.00000 -0.00011 46 14F-3 0.00000 0.00000 0.00000 -0.00451 0.00000 47 2 H 1S 0.00000 0.01819 0.00000 0.00000 0.00000 48 2S 0.00000 -0.02858 0.00000 0.00000 0.00000 49 3S 0.00000 0.02609 0.00000 0.00000 0.00000 50 4S 0.00000 0.00076 0.00000 0.00000 0.00000 51 5PX 0.00000 0.00000 0.01218 0.00000 -1.33906 52 5PY 0.00000 0.00000 0.00000 -0.00085 0.00000 53 5PZ 0.00000 -0.01361 0.00000 0.00000 0.00000 54 6PX 0.00000 0.00000 0.34109 0.00000 2.33618 55 6PY 0.00000 0.00000 0.00000 0.40317 0.00000 56 6PZ 0.00000 -0.00226 0.00000 0.00000 0.00000 57 7PX 0.00000 0.00000 -0.08940 0.00000 0.48756 58 7PY 0.00000 0.00000 0.00000 -0.07493 0.00000 59 7PZ 0.00000 0.00038 0.00000 0.00000 0.00000 60 8D 0 0.00000 0.00421 0.00000 0.00000 0.00000 61 8D+1 0.00000 0.00000 0.68620 0.00000 0.43289 62 8D-1 0.00000 0.00000 0.00000 0.70341 0.00000 63 8D+2 0.00000 1.17968 0.00000 0.00000 0.00000 64 8D-2 1.17985 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00000 -0.00286 0.00000 0.00000 0.00000 66 9D+1 0.00000 0.00000 -0.22645 0.00000 0.76703 67 9D-1 0.00000 0.00000 0.00000 -0.20643 0.00000 68 9D+2 0.00000 -0.31125 0.00000 0.00000 0.00000 69 9D-2 -0.31134 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 V V V V V Eigenvalues -- 4.30713 4.62929 5.09397 5.23773 5.27549 1 1 O 1S 0.00000 -0.00632 0.06323 0.00000 0.00000 2 2S 0.00000 0.31718 -1.07124 0.00000 0.00000 3 3S 0.00000 0.27902 -0.58665 0.00000 0.00000 4 4S 0.00000 5.61131 -6.62321 0.00000 0.00000 5 5S 0.00000 2.53437 -2.18437 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 0.66317 0.00000 7 6PY 0.22148 0.00000 0.00000 0.00000 0.66977 8 6PZ 0.00000 0.87832 0.11693 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 -1.43815 0.00000 10 7PY -0.47618 0.00000 0.00000 0.00000 -1.44863 11 7PZ 0.00000 -1.83446 2.27892 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 -1.12980 0.00000 13 8PY -1.54232 0.00000 0.00000 0.00000 -1.11941 14 8PZ 0.00000 -1.27846 2.89069 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 -0.08050 0.00000 16 9PY -0.12622 0.00000 0.00000 0.00000 -0.08141 17 9PZ 0.00000 -0.52707 0.32698 0.00000 0.00000 18 10D 0 0.00000 0.16345 0.19149 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 -0.00780 0.00000 20 10D-1 0.01109 0.00000 0.00000 0.00000 -0.00702 21 10D+2 0.00000 -0.00087 -0.00978 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 -0.17495 -0.79980 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 1.37494 0.00000 25 11D-1 0.23274 0.00000 0.00000 0.00000 1.37635 26 11D+2 0.00000 0.00072 0.00583 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00000 0.08771 -0.31708 0.00000 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.72928 0.00000 30 12D-1 0.96170 0.00000 0.00000 0.00000 0.72498 31 12D+2 0.00000 -0.00152 -0.00313 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 -0.07043 0.42388 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.17869 0.00000 35 13F-1 -0.18106 0.00000 0.00000 0.00000 0.17420 36 13F+2 0.00000 -0.00189 -0.00467 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 -0.01170 0.00000 39 13F-3 0.00021 0.00000 0.00000 0.00000 -0.01204 40 14F 0 0.00000 0.38026 -0.49707 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 -1.11721 0.00000 42 14F-1 -0.10978 0.00000 0.00000 0.00000 -1.11370 43 14F+2 0.00000 0.00286 0.00333 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00602 0.00000 46 14F-3 -0.00001 0.00000 0.00000 0.00000 0.00618 47 2 H 1S 0.00000 0.78473 -0.79958 0.00000 0.00000 48 2S 0.00000 -3.60145 6.84171 0.00000 0.00000 49 3S 0.00000 -4.53825 3.50040 0.00000 0.00000 50 4S 0.00000 -0.18505 0.17292 0.00000 0.00000 51 5PX 0.00000 0.00000 0.00000 0.45474 0.00000 52 5PY -1.33832 0.00000 0.00000 0.00000 0.46096 53 5PZ 0.00000 1.03083 0.20032 0.00000 0.00000 54 6PX 0.00000 0.00000 0.00000 2.14367 0.00000 55 6PY 2.33695 0.00000 0.00000 0.00000 2.13547 56 6PZ 0.00000 -3.55363 4.25324 0.00000 0.00000 57 7PX 0.00000 0.00000 0.00000 0.27387 0.00000 58 7PY 0.48893 0.00000 0.00000 0.00000 0.27224 59 7PZ 0.00000 -1.59490 1.10436 0.00000 0.00000 60 8D 0 0.00000 -0.16584 1.67244 0.00000 0.00000 61 8D+1 0.00000 0.00000 0.00000 1.46250 0.00000 62 8D-1 0.42819 0.00000 0.00000 0.00000 1.45837 63 8D+2 0.00000 0.00316 -0.00068 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00000 -1.04757 0.39382 0.00000 0.00000 66 9D+1 0.00000 0.00000 0.00000 0.40951 0.00000 67 9D-1 0.77072 0.00000 0.00000 0.00000 0.40962 68 9D+2 0.00000 0.00046 0.00172 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 V V V V V Eigenvalues -- 6.13825 6.43384 6.43386 6.59292 6.59406 1 1 O 1S 0.13646 0.00000 0.00000 0.00000 -0.01490 2 2S 0.14554 0.00000 0.00000 0.00000 -0.02734 3 3S -0.05746 0.00000 0.00000 0.00000 0.01310 4 4S -10.26332 0.00000 0.00000 0.00000 0.58222 5 5S -2.79227 0.00000 0.00000 0.00000 0.14930 6 6PX 0.00000 0.00942 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.01065 0.00000 0.00000 8 6PZ -0.96390 0.00000 0.00000 0.00000 0.05986 9 7PX 0.00000 -0.02834 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 -0.02705 0.00000 0.00000 11 7PZ 3.49812 0.00000 0.00000 0.00000 -0.21323 12 8PX 0.00000 0.00780 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00777 0.00000 0.00000 14 8PZ 6.19074 0.00000 0.00000 0.00000 -0.34462 15 9PX 0.00000 0.00047 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00036 0.00000 0.00000 17 9PZ 0.45642 0.00000 0.00000 0.00000 -0.02508 18 10D 0 0.13967 0.00000 0.00000 0.00000 -0.00361 19 10D+1 0.00000 0.00188 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00181 0.00000 0.00000 21 10D+2 -0.01118 0.00000 0.00000 0.00000 -0.16837 22 10D-2 0.00000 0.00000 0.00000 -0.16900 0.00000 23 11D 0 -2.02220 0.00000 0.00000 0.00000 0.12582 24 11D+1 0.00000 0.01673 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.01664 0.00000 0.00000 26 11D+2 0.00418 0.00000 0.00000 0.00000 0.08431 27 11D-2 0.00000 0.00000 0.00000 0.08455 0.00000 28 12D 0 -1.96015 0.00000 0.00000 0.00000 0.10892 29 12D+1 0.00000 -0.00268 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 -0.00210 0.00000 0.00000 31 12D+2 0.00884 0.00000 0.00000 0.00000 0.16116 32 12D-2 0.00000 0.00000 0.00000 0.16138 0.00000 33 13F 0 -0.42570 0.00000 0.00000 0.00000 -0.00399 34 13F+1 0.00000 -0.01849 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00000 -0.01743 0.00000 0.00000 36 13F+2 0.06159 0.00000 0.00000 0.00000 1.21189 37 13F-2 0.00000 0.00000 0.00000 1.21373 0.00000 38 13F+3 0.00000 1.19249 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 1.19252 0.00000 0.00000 40 14F 0 1.09065 0.00000 0.00000 0.00000 -0.05419 41 14F+1 0.00000 -0.00069 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 -0.00132 0.00000 0.00000 43 14F+2 -0.03364 0.00000 0.00000 0.00000 -0.66300 44 14F-2 0.00000 0.00000 0.00000 -0.66399 0.00000 45 14F+3 0.00000 -0.54979 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 -0.54978 0.00000 0.00000 47 2 H 1S 0.70315 0.00000 0.00000 0.00000 -0.06067 48 2S 11.17321 0.00000 0.00000 0.00000 -0.61828 49 3S 3.62719 0.00000 0.00000 0.00000 -0.19677 50 4S 0.25109 0.00000 0.00000 0.00000 -0.01301 51 5PX 0.00000 0.01356 0.00000 0.00000 0.00000 52 5PY 0.00000 0.00000 0.01318 0.00000 0.00000 53 5PZ 1.22290 0.00000 0.00000 0.00000 -0.09042 54 6PX 0.00000 0.00679 0.00000 0.00000 0.00000 55 6PY 0.00000 0.00000 0.00782 0.00000 0.00000 56 6PZ 3.68215 0.00000 0.00000 0.00000 -0.19071 57 7PX 0.00000 -0.00492 0.00000 0.00000 0.00000 58 7PY 0.00000 0.00000 -0.00446 0.00000 0.00000 59 7PZ 0.85532 0.00000 0.00000 0.00000 -0.04686 60 8D 0 0.78351 0.00000 0.00000 0.00000 -0.04096 61 8D+1 0.00000 0.02160 0.00000 0.00000 0.00000 62 8D-1 0.00000 0.00000 0.02129 0.00000 0.00000 63 8D+2 0.00701 0.00000 0.00000 0.00000 0.09755 64 8D-2 0.00000 0.00000 0.00000 0.09778 0.00000 65 9D 0 -0.01084 0.00000 0.00000 0.00000 0.00740 66 9D+1 0.00000 -0.00195 0.00000 0.00000 0.00000 67 9D-1 0.00000 0.00000 -0.00149 0.00000 0.00000 68 9D+2 -0.01645 0.00000 0.00000 0.00000 -0.30299 69 9D-2 0.00000 0.00000 0.00000 -0.30348 0.00000 61 62 63 64 65 V V V V V Eigenvalues -- 6.96901 6.97001 7.12204 7.16389 7.17059 1 1 O 1S 0.00305 0.00000 0.00000 0.00000 0.00000 2 2S -0.02316 0.00000 0.00000 0.00000 0.00000 3 3S -0.01954 0.00000 0.00000 0.00000 0.00000 4 4S 0.00004 0.00000 0.00000 0.00000 0.00000 5 5S 0.00484 0.00000 0.00000 0.00000 0.00000 6 6PX 0.00000 0.00000 -0.16373 0.00000 -0.07461 7 6PY 0.00000 0.00000 0.00000 -0.16202 0.00000 8 6PZ 0.01147 0.00000 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 0.46511 0.00000 0.20613 10 7PY 0.00000 0.00000 0.00000 0.45699 0.00000 11 7PZ 0.00805 0.00000 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 -0.57308 0.00000 0.99758 13 8PY 0.00000 0.00000 0.00000 -0.57465 0.00000 14 8PZ -0.01203 0.00000 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 -0.15496 0.00000 -0.01214 16 9PY 0.00000 0.00000 0.00000 -0.15492 0.00000 17 9PZ 0.00112 0.00000 0.00000 0.00000 0.00000 18 10D 0 -0.02864 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.19464 0.00000 1.23166 20 10D-1 0.00000 0.00000 0.00000 0.18974 0.00000 21 10D+2 1.19489 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 1.19536 0.00000 0.00000 0.00000 23 11D 0 0.03073 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 -0.63869 0.00000 -1.15065 25 11D-1 0.00000 0.00000 0.00000 -0.63102 0.00000 26 11D+2 -0.83267 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 -0.83296 0.00000 0.00000 0.00000 28 12D 0 0.00031 0.00000 0.00000 0.00000 0.00000 29 12D+1 0.00000 0.00000 0.50068 0.00000 -0.18694 30 12D-1 0.00000 0.00000 0.00000 0.50083 0.00000 31 12D+2 0.36249 0.00000 0.00000 0.00000 0.00000 32 12D-2 0.00000 0.36270 0.00000 0.00000 0.00000 33 13F 0 -0.01416 0.00000 0.00000 0.00000 0.00000 34 13F+1 0.00000 0.00000 1.29164 0.00000 -0.20054 35 13F-1 0.00000 0.00000 0.00000 1.29316 0.00000 36 13F+2 0.17969 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.18032 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.01807 0.00000 -0.00455 39 13F-3 0.00000 0.00000 0.00000 0.01712 0.00000 40 14F 0 -0.00945 0.00000 0.00000 0.00000 0.00000 41 14F+1 0.00000 0.00000 -0.44047 0.00000 0.42138 42 14F-1 0.00000 0.00000 0.00000 -0.44383 0.00000 43 14F+2 -0.09038 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 -0.09070 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 -0.00819 0.00000 0.00212 46 14F-3 0.00000 0.00000 0.00000 -0.00777 0.00000 47 2 H 1S -0.03472 0.00000 0.00000 0.00000 0.00000 48 2S 0.02970 0.00000 0.00000 0.00000 0.00000 49 3S -0.00233 0.00000 0.00000 0.00000 0.00000 50 4S -0.00093 0.00000 0.00000 0.00000 0.00000 51 5PX 0.00000 0.00000 -0.57866 0.00000 0.02896 52 5PY 0.00000 0.00000 0.00000 -0.57566 0.00000 53 5PZ -0.00726 0.00000 0.00000 0.00000 0.00000 54 6PX 0.00000 0.00000 0.39785 0.00000 -1.12079 55 6PY 0.00000 0.00000 0.00000 0.40345 0.00000 56 6PZ 0.03847 0.00000 0.00000 0.00000 0.00000 57 7PX 0.00000 0.00000 0.38856 0.00000 -0.24325 58 7PY 0.00000 0.00000 0.00000 0.38817 0.00000 59 7PZ -0.00213 0.00000 0.00000 0.00000 0.00000 60 8D 0 0.02654 0.00000 0.00000 0.00000 0.00000 61 8D+1 0.00000 0.00000 -0.68298 0.00000 -0.09117 62 8D-1 0.00000 0.00000 0.00000 -0.67748 0.00000 63 8D+2 0.09453 0.00000 0.00000 0.00000 0.00000 64 8D-2 0.00000 0.09462 0.00000 0.00000 0.00000 65 9D 0 0.00729 0.00000 0.00000 0.00000 0.00000 66 9D+1 0.00000 0.00000 0.26604 0.00000 -0.54093 67 9D-1 0.00000 0.00000 0.00000 0.26732 0.00000 68 9D+2 -0.09884 0.00000 0.00000 0.00000 0.00000 69 9D-2 0.00000 -0.09901 0.00000 0.00000 0.00000 66 67 68 69 V V V V Eigenvalues -- 7.22713 7.35360 7.67817 12.78959 1 1 O 1S 0.00000 -0.33823 -0.30030 1.55918 2 2S 0.00000 -0.91034 -0.39764 5.70444 3 3S 0.00000 0.39563 0.74462 -2.51179 4 4S 0.00000 3.41517 0.44546 1.47569 5 5S 0.00000 0.66000 -0.17372 0.06955 6 6PX 0.00000 0.00000 0.00000 0.00000 7 6PY -0.07569 0.00000 0.00000 0.00000 8 6PZ 0.00000 0.50373 -0.19604 0.42148 9 7PX 0.00000 0.00000 0.00000 0.00000 10 7PY 0.20932 0.00000 0.00000 0.00000 11 7PZ 0.00000 -1.55083 -0.22706 -3.21026 12 8PX 0.00000 0.00000 0.00000 0.00000 13 8PY 0.99343 0.00000 0.00000 0.00000 14 8PZ 0.00000 -2.03004 -0.16864 0.48773 15 9PX 0.00000 0.00000 0.00000 0.00000 16 9PY -0.01256 0.00000 0.00000 0.00000 17 9PZ 0.00000 -0.11402 -0.11807 0.27385 18 10D 0 0.00000 -0.02143 1.21627 0.44462 19 10D+1 0.00000 0.00000 0.00000 0.00000 20 10D-1 1.23239 0.00000 0.00000 0.00000 21 10D+2 0.00000 -0.01296 0.03017 0.00078 22 10D-2 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 1.27318 -0.87648 0.80828 24 11D+1 0.00000 0.00000 0.00000 0.00000 25 11D-1 -1.15406 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.01135 -0.02039 -0.00153 27 11D-2 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00000 0.56047 0.39607 -0.88789 29 12D+1 0.00000 0.00000 0.00000 0.00000 30 12D-1 -0.18488 0.00000 0.00000 0.00000 31 12D+2 0.00000 -0.00932 0.00777 0.00082 32 12D-2 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 -1.19948 0.00774 -0.65295 34 13F+1 0.00000 0.00000 0.00000 0.00000 35 13F-1 -0.19570 0.00000 0.00000 0.00000 36 13F+2 0.00000 -0.02928 0.00118 -0.00017 37 13F-2 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 39 13F-3 -0.00427 0.00000 0.00000 0.00000 40 14F 0 0.00000 -0.02434 0.19258 0.61983 41 14F+1 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.42028 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.01525 -0.00007 0.00009 44 14F-2 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00199 0.00000 0.00000 0.00000 47 2 H 1S 0.00000 -1.14636 0.53417 0.03040 48 2S 0.00000 -3.09466 -0.98368 -3.13575 49 3S 0.00000 -0.89369 0.20804 -0.55988 50 4S 0.00000 -0.04537 0.05349 -0.06627 51 5PX 0.00000 0.00000 0.00000 0.00000 52 5PY 0.02536 0.00000 0.00000 0.00000 53 5PZ 0.00000 -1.30773 -0.22278 -0.98098 54 6PX 0.00000 0.00000 0.00000 0.00000 55 6PY -1.11815 0.00000 0.00000 0.00000 56 6PZ 0.00000 -0.37087 -0.33043 -3.47563 57 7PX 0.00000 0.00000 0.00000 0.00000 58 7PY -0.24133 0.00000 0.00000 0.00000 59 7PZ 0.00000 -0.20109 0.27345 -0.78584 60 8D 0 0.00000 -0.17083 -0.58044 -1.26542 61 8D+1 0.00000 0.00000 0.00000 0.00000 62 8D-1 -0.09483 0.00000 0.00000 0.00000 63 8D+2 0.00000 -0.00419 0.00234 0.00013 64 8D-2 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00000 0.38787 0.18102 -1.09408 66 9D+1 0.00000 0.00000 0.00000 0.00000 67 9D-1 -0.53881 0.00000 0.00000 0.00000 68 9D+2 0.00000 0.00800 -0.00140 -0.00001 69 9D-2 0.00000 0.00000 0.00000 0.00000 Alpha Density Matrix: 1 2 3 4 5 1 1 O 1S 1.00161 2 2S -0.12703 0.29394 3 3S 0.00913 0.08235 0.02519 4 4S -0.08254 0.21422 0.06092 0.17647 5 5S -0.00905 0.02385 0.00684 0.02227 0.00311 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PZ -0.01111 0.02906 0.00912 0.06398 0.01266 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ -0.00829 0.03146 0.01019 0.07555 0.01522 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ -0.00756 0.02007 0.00625 0.04174 0.00816 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00011 -0.00079 -0.00020 0.00084 0.00028 18 10D 0 -0.00021 0.00052 0.00011 -0.00121 -0.00034 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 -0.00001 -0.00031 -0.00009 -0.00020 -0.00002 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 -0.00180 0.00285 0.00070 -0.00106 -0.00052 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00003 -0.00047 -0.00014 -0.00029 -0.00002 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 -0.00014 0.00161 0.00048 0.00135 0.00017 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12D+2 0.00064 -0.00154 -0.00043 -0.00105 -0.00011 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00032 -0.00052 -0.00013 0.00002 0.00005 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 13F+2 -0.00005 0.00016 0.00005 0.00035 0.00007 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00028 -0.00074 -0.00021 -0.00035 -0.00001 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 14F+2 -0.00010 0.00027 0.00008 0.00040 0.00007 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 47 2 H 1S -0.01056 0.02437 0.00628 -0.00770 -0.00415 48 2S 0.00093 -0.00585 -0.00259 -0.04542 -0.01039 49 3S 0.00949 -0.02673 -0.00779 -0.02903 -0.00447 50 4S 0.00055 -0.00119 -0.00033 -0.00086 -0.00009 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 5PZ -0.00180 0.00503 0.00137 0.00114 -0.00020 54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 6PZ 0.00133 -0.00096 -0.00035 -0.00653 -0.00148 57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 7PZ 0.00200 -0.00466 -0.00129 -0.00269 -0.00021 60 8D 0 -0.00024 0.00057 0.00014 -0.00059 -0.00020 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 63 8D+2 0.00002 -0.00004 -0.00001 -0.00009 -0.00002 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00071 -0.00002 0.00002 -0.00012 -0.00003 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 68 9D+2 0.00008 -0.00022 -0.00006 -0.00028 -0.00005 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 6PX 0.14472 7 6PY 0.00000 0.13422 8 6PZ 0.00000 0.00000 0.09330 9 7PX 0.18654 0.00000 0.00000 0.24044 10 7PY 0.00000 0.17032 0.00000 0.00000 0.21613 11 7PZ 0.00000 0.00000 0.11420 0.00000 0.00000 12 8PX 0.11725 0.00000 0.00000 0.15113 0.00000 13 8PY 0.00000 0.12369 0.00000 0.00000 0.15695 14 8PZ 0.00000 0.00000 0.05925 0.00000 0.00000 15 9PX 0.00584 0.00000 0.00000 0.00753 0.00000 16 9PY 0.00000 0.01197 0.00000 0.00000 0.01519 17 9PZ 0.00000 0.00000 0.00290 0.00000 0.00000 18 10D 0 0.00000 0.00000 -0.00332 0.00000 0.00000 19 10D+1 -0.00197 0.00000 0.00000 -0.00254 0.00000 20 10D-1 0.00000 -0.00181 0.00000 0.00000 -0.00230 21 10D+2 0.00000 0.00000 0.00001 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 -0.00632 0.00000 0.00000 24 11D+1 -0.00504 0.00000 0.00000 -0.00649 0.00000 25 11D-1 0.00000 -0.00457 0.00000 0.00000 -0.00580 26 11D+2 0.00000 0.00000 0.00008 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00000 0.00000 0.00052 0.00000 0.00000 29 12D+1 -0.00222 0.00000 0.00000 -0.00286 0.00000 30 12D-1 0.00000 -0.00203 0.00000 0.00000 -0.00258 31 12D+2 0.00000 0.00000 -0.00001 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 0.00000 0.00080 0.00000 0.00000 34 13F+1 -0.00033 0.00000 0.00000 -0.00043 0.00000 35 13F-1 0.00000 0.00092 0.00000 0.00000 0.00117 36 13F+2 0.00000 0.00000 0.00051 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00201 0.00000 0.00000 0.00259 0.00000 39 13F-3 0.00000 0.00086 0.00000 0.00000 0.00109 40 14F 0 0.00000 0.00000 0.00034 0.00000 0.00000 41 14F+1 -0.00069 0.00000 0.00000 -0.00089 0.00000 42 14F-1 0.00000 0.00029 0.00000 0.00000 0.00037 43 14F+2 0.00000 0.00000 0.00044 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00187 0.00000 0.00000 0.00240 0.00000 46 14F-3 0.00000 0.00096 0.00000 0.00000 0.00122 47 2 H 1S 0.00000 0.00000 -0.05140 0.00000 0.00000 48 2S 0.00000 0.00000 -0.08753 0.00000 0.00000 49 3S 0.00000 0.00000 -0.02278 0.00000 0.00000 50 4S 0.00000 0.00000 -0.00009 0.00000 0.00000 51 5PX 0.00367 0.00000 0.00000 0.00473 0.00000 52 5PY 0.00000 0.00385 0.00000 0.00000 0.00489 53 5PZ 0.00000 0.00000 -0.00485 0.00000 0.00000 54 6PX 0.00944 0.00000 0.00000 0.01217 0.00000 55 6PY 0.00000 0.01066 0.00000 0.00000 0.01353 56 6PZ 0.00000 0.00000 -0.01243 0.00000 0.00000 57 7PX 0.00295 0.00000 0.00000 0.00380 0.00000 58 7PY 0.00000 0.00590 0.00000 0.00000 0.00749 59 7PZ 0.00000 0.00000 0.00105 0.00000 0.00000 60 8D 0 0.00000 0.00000 -0.00209 0.00000 0.00000 61 8D+1 0.00169 0.00000 0.00000 0.00218 0.00000 62 8D-1 0.00000 0.00177 0.00000 0.00000 0.00225 63 8D+2 0.00000 0.00000 -0.00013 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00000 0.00000 -0.00023 0.00000 0.00000 66 9D+1 0.00278 0.00000 0.00000 0.00358 0.00000 67 9D-1 0.00000 0.00265 0.00000 0.00000 0.00336 68 9D+2 0.00000 0.00000 -0.00027 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PZ 0.13986 12 8PX 0.00000 0.09499 13 8PY 0.00000 0.00000 0.11398 14 8PZ 0.07250 0.00000 0.00000 0.03764 15 9PX 0.00000 0.00473 0.00000 0.00000 0.00024 16 9PY 0.00000 0.00000 0.01103 0.00000 0.00000 17 9PZ 0.00358 0.00000 0.00000 0.00184 0.00000 18 10D 0 -0.00408 0.00000 0.00000 -0.00210 0.00000 19 10D+1 0.00000 -0.00160 0.00000 0.00000 -0.00008 20 10D-1 0.00000 0.00000 -0.00167 0.00000 0.00000 21 10D+2 0.00002 0.00000 0.00000 0.00001 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 -0.00781 0.00000 0.00000 -0.00399 0.00000 24 11D+1 0.00000 -0.00408 0.00000 0.00000 -0.00020 25 11D-1 0.00000 0.00000 -0.00421 0.00000 0.00000 26 11D+2 0.00010 0.00000 0.00000 0.00005 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00061 0.00000 0.00000 0.00034 0.00000 29 12D+1 0.00000 -0.00180 0.00000 0.00000 -0.00009 30 12D-1 0.00000 0.00000 -0.00187 0.00000 0.00000 31 12D+2 0.00001 0.00000 0.00000 -0.00001 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00099 0.00000 0.00000 0.00050 0.00000 34 13F+1 0.00000 -0.00027 0.00000 0.00000 -0.00001 35 13F-1 0.00000 0.00000 0.00085 0.00000 0.00000 36 13F+2 0.00062 0.00000 0.00000 0.00032 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00163 0.00000 0.00000 0.00008 39 13F-3 0.00000 0.00000 0.00079 0.00000 0.00000 40 14F 0 0.00043 0.00000 0.00000 0.00021 0.00000 41 14F+1 0.00000 -0.00056 0.00000 0.00000 -0.00003 42 14F-1 0.00000 0.00000 0.00027 0.00000 0.00000 43 14F+2 0.00054 0.00000 0.00000 0.00028 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00151 0.00000 0.00000 0.00008 46 14F-3 0.00000 0.00000 0.00088 0.00000 0.00000 47 2 H 1S -0.06349 0.00000 0.00000 -0.03241 0.00000 48 2S -0.10745 0.00000 0.00000 -0.05547 0.00000 49 3S -0.02761 0.00000 0.00000 -0.01458 0.00000 50 4S -0.00010 0.00000 0.00000 -0.00006 0.00000 51 5PX 0.00000 0.00297 0.00000 0.00000 0.00015 52 5PY 0.00000 0.00000 0.00355 0.00000 0.00000 53 5PZ -0.00603 0.00000 0.00000 -0.00304 0.00000 54 6PX 0.00000 0.00765 0.00000 0.00000 0.00038 55 6PY 0.00000 0.00000 0.00982 0.00000 0.00000 56 6PZ -0.01525 0.00000 0.00000 -0.00788 0.00000 57 7PX 0.00000 0.00239 0.00000 0.00000 0.00012 58 7PY 0.00000 0.00000 0.00544 0.00000 0.00000 59 7PZ 0.00135 0.00000 0.00000 0.00064 0.00000 60 8D 0 -0.00257 0.00000 0.00000 -0.00132 0.00000 61 8D+1 0.00000 0.00137 0.00000 0.00000 0.00007 62 8D-1 0.00000 0.00000 0.00163 0.00000 0.00000 63 8D+2 -0.00016 0.00000 0.00000 -0.00008 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 65 9D 0 -0.00028 0.00000 0.00000 -0.00015 0.00000 66 9D+1 0.00000 0.00225 0.00000 0.00000 0.00011 67 9D-1 0.00000 0.00000 0.00244 0.00000 0.00000 68 9D+2 -0.00033 0.00000 0.00000 -0.00017 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 9PY 0.00107 17 9PZ 0.00000 0.00010 18 10D 0 0.00000 -0.00011 0.00013 19 10D+1 0.00000 0.00000 0.00000 0.00003 20 10D-1 -0.00016 0.00000 0.00000 0.00000 0.00002 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 -0.00023 0.00025 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00007 0.00000 25 11D-1 -0.00041 0.00000 0.00000 0.00000 0.00006 26 11D+2 0.00000 0.00001 -0.00001 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00000 0.00001 -0.00001 0.00000 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.00003 0.00000 30 12D-1 -0.00018 0.00000 0.00000 0.00000 0.00003 31 12D+2 0.00000 0.00001 -0.00001 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 0.00003 -0.00003 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00008 0.00000 0.00000 0.00000 -0.00001 36 13F+2 0.00000 0.00002 -0.00002 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 -0.00003 0.00000 39 13F-3 0.00008 0.00000 0.00000 0.00000 -0.00001 40 14F 0 0.00000 0.00002 -0.00002 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00001 0.00000 42 14F-1 0.00003 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00001 -0.00002 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 -0.00003 0.00000 46 14F-3 0.00009 0.00000 0.00000 0.00000 -0.00001 47 2 H 1S 0.00000 -0.00184 0.00205 0.00000 0.00000 48 2S 0.00000 -0.00285 0.00323 0.00000 0.00000 49 3S 0.00000 -0.00059 0.00070 0.00000 0.00000 50 4S 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX 0.00000 0.00000 0.00000 -0.00005 0.00000 52 5PY 0.00034 0.00000 0.00000 0.00000 -0.00005 53 5PZ 0.00000 -0.00019 0.00021 0.00000 0.00000 54 6PX 0.00000 0.00000 0.00000 -0.00013 0.00000 55 6PY 0.00095 0.00000 0.00000 0.00000 -0.00014 56 6PZ 0.00000 -0.00040 0.00046 0.00000 0.00000 57 7PX 0.00000 0.00000 0.00000 -0.00004 0.00000 58 7PY 0.00053 0.00000 0.00000 0.00000 -0.00008 59 7PZ 0.00000 0.00006 -0.00006 0.00000 0.00000 60 8D 0 0.00000 -0.00007 0.00008 0.00000 0.00000 61 8D+1 0.00000 0.00000 0.00000 -0.00002 0.00000 62 8D-1 0.00016 0.00000 0.00000 0.00000 -0.00002 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00000 -0.00001 0.00001 0.00000 0.00000 66 9D+1 0.00000 0.00000 0.00000 -0.00004 0.00000 67 9D-1 0.00024 0.00000 0.00000 0.00000 -0.00004 68 9D+2 0.00000 -0.00001 0.00001 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 10D+2 0.00000 22 10D-2 0.00000 0.00000 23 11D 0 -0.00001 0.00000 0.00051 24 11D+1 0.00000 0.00000 0.00000 0.00018 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00016 26 11D+2 0.00000 0.00000 -0.00001 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00000 0.00000 -0.00001 0.00000 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.00008 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00007 31 12D+2 0.00000 0.00000 -0.00003 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 0.00000 -0.00007 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00001 0.00000 35 13F-1 0.00000 0.00000 0.00000 0.00000 -0.00003 36 13F+2 0.00000 0.00000 -0.00003 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 -0.00007 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 -0.00003 40 14F 0 0.00000 0.00000 -0.00004 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00002 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.00001 43 14F+2 0.00000 0.00000 -0.00003 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 -0.00006 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 -0.00003 47 2 H 1S -0.00005 0.00000 0.00417 0.00000 0.00000 48 2S -0.00004 0.00000 0.00629 0.00000 0.00000 49 3S 0.00002 0.00000 0.00121 0.00000 0.00000 50 4S 0.00000 0.00000 -0.00001 0.00000 0.00000 51 5PX 0.00000 0.00000 0.00000 -0.00013 0.00000 52 5PY 0.00000 0.00000 0.00000 0.00000 -0.00013 53 5PZ -0.00001 0.00000 0.00044 0.00000 0.00000 54 6PX 0.00000 0.00000 0.00000 -0.00033 0.00000 55 6PY 0.00000 0.00000 0.00000 0.00000 -0.00036 56 6PZ -0.00001 0.00000 0.00089 0.00000 0.00000 57 7PX 0.00000 0.00000 0.00000 -0.00010 0.00000 58 7PY 0.00000 0.00000 0.00000 0.00000 -0.00020 59 7PZ 0.00001 0.00000 -0.00016 0.00000 0.00000 60 8D 0 0.00000 0.00000 0.00016 0.00000 0.00000 61 8D+1 0.00000 0.00000 0.00000 -0.00006 0.00000 62 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00006 63 8D+2 0.00000 0.00000 0.00001 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00000 0.00000 0.00002 0.00000 0.00000 66 9D+1 0.00000 0.00000 0.00000 -0.00010 0.00000 67 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00009 68 9D+2 0.00000 0.00000 0.00002 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11D+2 0.00000 27 11D-2 0.00000 0.00000 28 12D 0 0.00000 0.00000 0.00001 29 12D+1 0.00000 0.00000 0.00000 0.00003 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00003 31 12D+2 0.00000 0.00000 -0.00001 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00001 0.00000 35 13F-1 0.00000 0.00000 0.00000 0.00000 -0.00001 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 -0.00003 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 -0.00001 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00001 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 -0.00003 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 -0.00001 47 2 H 1S -0.00011 0.00000 -0.00008 0.00000 0.00000 48 2S -0.00011 0.00000 -0.00038 0.00000 0.00000 49 3S 0.00002 0.00000 -0.00023 0.00000 0.00000 50 4S 0.00000 0.00000 -0.00001 0.00000 0.00000 51 5PX 0.00000 0.00000 0.00000 -0.00006 0.00000 52 5PY 0.00000 0.00000 0.00000 0.00000 -0.00006 53 5PZ -0.00002 0.00000 0.00001 0.00000 0.00000 54 6PX 0.00000 0.00000 0.00000 -0.00014 0.00000 55 6PY 0.00000 0.00000 0.00000 0.00000 -0.00016 56 6PZ -0.00002 0.00000 -0.00005 0.00000 0.00000 57 7PX 0.00000 0.00000 0.00000 -0.00005 0.00000 58 7PY 0.00000 0.00000 0.00000 0.00000 -0.00009 59 7PZ 0.00001 0.00000 -0.00002 0.00000 0.00000 60 8D 0 0.00000 0.00000 -0.00001 0.00000 0.00000 61 8D+1 0.00000 0.00000 0.00000 -0.00003 0.00000 62 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00003 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 66 9D+1 0.00000 0.00000 0.00000 -0.00004 0.00000 67 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00004 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 12D+2 0.00001 32 12D-2 0.00000 0.00000 33 13F 0 0.00000 0.00000 0.00001 34 13F+1 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00001 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00001 40 14F 0 0.00000 0.00000 0.00001 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00001 47 2 H 1S -0.00021 0.00000 -0.00055 0.00000 0.00000 48 2S -0.00011 0.00000 -0.00081 0.00000 0.00000 49 3S 0.00011 0.00000 -0.00014 0.00000 0.00000 50 4S 0.00001 0.00000 0.00000 0.00000 0.00000 51 5PX 0.00000 0.00000 0.00000 -0.00001 0.00000 52 5PY 0.00000 0.00000 0.00000 0.00000 0.00003 53 5PZ -0.00003 0.00000 -0.00006 0.00000 0.00000 54 6PX 0.00000 0.00000 0.00000 -0.00002 0.00000 55 6PY 0.00000 0.00000 0.00000 0.00000 0.00007 56 6PZ -0.00001 0.00000 -0.00011 0.00000 0.00000 57 7PX 0.00000 0.00000 0.00000 -0.00001 0.00000 58 7PY 0.00000 0.00000 0.00000 0.00000 0.00004 59 7PZ 0.00003 0.00000 0.00002 0.00000 0.00000 60 8D 0 -0.00001 0.00000 -0.00002 0.00000 0.00000 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00001 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 66 9D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00002 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 13F+2 0.00000 37 13F-2 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00003 39 13F-3 0.00000 0.00000 0.00000 0.00001 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 14F+1 0.00000 0.00000 -0.00001 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00003 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00001 0.00000 47 2 H 1S -0.00028 0.00000 0.00000 0.00000 -0.00031 48 2S -0.00048 0.00000 0.00000 0.00000 -0.00038 49 3S -0.00012 0.00000 0.00000 0.00000 -0.00002 50 4S 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX 0.00000 0.00000 0.00005 0.00000 0.00000 52 5PY 0.00000 0.00000 0.00000 0.00002 0.00000 53 5PZ -0.00003 0.00000 0.00000 0.00000 -0.00004 54 6PX 0.00000 0.00000 0.00013 0.00000 0.00000 55 6PY 0.00000 0.00000 0.00000 0.00007 0.00000 56 6PZ -0.00007 0.00000 0.00000 0.00000 -0.00005 57 7PX 0.00000 0.00000 0.00004 0.00000 0.00000 58 7PY 0.00000 0.00000 0.00000 0.00004 0.00000 59 7PZ 0.00001 0.00000 0.00000 0.00000 0.00002 60 8D 0 -0.00001 0.00000 0.00000 0.00000 -0.00001 61 8D+1 0.00000 0.00000 0.00002 0.00000 0.00000 62 8D-1 0.00000 0.00000 0.00000 0.00001 0.00000 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 66 9D+1 0.00000 0.00000 0.00004 0.00000 0.00000 67 9D-1 0.00000 0.00000 0.00000 0.00002 0.00000 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 14F+1 0.00000 42 14F-1 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 45 14F+3 -0.00001 0.00000 0.00000 0.00000 0.00002 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 47 2 H 1S 0.00000 0.00000 -0.00023 0.00000 0.00000 48 2S 0.00000 0.00000 -0.00041 0.00000 0.00000 49 3S 0.00000 0.00000 -0.00012 0.00000 0.00000 50 4S 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX -0.00002 0.00000 0.00000 0.00000 0.00005 52 5PY 0.00000 0.00001 0.00000 0.00000 0.00000 53 5PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 54 6PX -0.00005 0.00000 0.00000 0.00000 0.00012 55 6PY 0.00000 0.00002 0.00000 0.00000 0.00000 56 6PZ 0.00000 0.00000 -0.00006 0.00000 0.00000 57 7PX -0.00001 0.00000 0.00000 0.00000 0.00004 58 7PY 0.00000 0.00001 0.00000 0.00000 0.00000 59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 8D 0 0.00000 0.00000 -0.00001 0.00000 0.00000 61 8D+1 -0.00001 0.00000 0.00000 0.00000 0.00002 62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 66 9D+1 -0.00001 0.00000 0.00000 0.00000 0.00004 67 9D-1 0.00000 0.00001 0.00000 0.00000 0.00000 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14F-3 0.00001 47 2 H 1S 0.00000 0.03404 48 2S 0.00000 0.05126 0.08373 49 3S 0.00000 0.00977 0.01990 0.00692 50 4S 0.00000 -0.00011 0.00000 0.00010 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PY 0.00003 0.00000 0.00000 0.00000 0.00000 53 5PZ 0.00000 0.00360 0.00504 0.00073 -0.00002 54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 6PY 0.00008 0.00000 0.00000 0.00000 0.00000 56 6PZ 0.00000 0.00726 0.01188 0.00283 0.00000 57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 7PY 0.00004 0.00000 0.00000 0.00000 0.00000 59 7PZ 0.00000 -0.00128 -0.00136 0.00009 0.00002 60 8D 0 0.00000 0.00132 0.00205 0.00042 0.00000 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 62 8D-1 0.00001 0.00000 0.00000 0.00000 0.00000 63 8D+2 0.00000 0.00007 0.00012 0.00003 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00000 0.00014 0.00022 0.00005 0.00000 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 67 9D-1 0.00002 0.00000 0.00000 0.00000 0.00000 68 9D+2 0.00000 0.00013 0.00024 0.00007 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 5PX 0.00009 52 5PY 0.00000 0.00011 53 5PZ 0.00000 0.00000 0.00040 54 6PX 0.00024 0.00000 0.00000 0.00062 55 6PY 0.00000 0.00031 0.00000 0.00000 0.00085 56 6PZ 0.00000 0.00000 0.00071 0.00000 0.00000 57 7PX 0.00007 0.00000 0.00000 0.00019 0.00000 58 7PY 0.00000 0.00017 0.00000 0.00000 0.00047 59 7PZ 0.00000 0.00000 -0.00017 0.00000 0.00000 60 8D 0 0.00000 0.00000 0.00014 0.00000 0.00000 61 8D+1 0.00004 0.00000 0.00000 0.00011 0.00000 62 8D-1 0.00000 0.00005 0.00000 0.00000 0.00014 63 8D+2 0.00000 0.00000 0.00001 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00000 0.00000 0.00001 0.00000 0.00000 66 9D+1 0.00007 0.00000 0.00000 0.00018 0.00000 67 9D-1 0.00000 0.00008 0.00000 0.00000 0.00021 68 9D+2 0.00000 0.00000 0.00001 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 6PZ 0.00169 57 7PX 0.00000 0.00006 58 7PY 0.00000 0.00000 0.00026 59 7PZ -0.00019 0.00000 0.00000 0.00010 60 8D 0 0.00029 0.00000 0.00000 -0.00004 0.00005 61 8D+1 0.00000 0.00003 0.00000 0.00000 0.00000 62 8D-1 0.00000 0.00000 0.00008 0.00000 0.00000 63 8D+2 0.00002 0.00000 0.00000 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00003 0.00000 0.00000 0.00000 0.00001 66 9D+1 0.00000 0.00006 0.00000 0.00000 0.00000 67 9D-1 0.00000 0.00000 0.00012 0.00000 0.00000 68 9D+2 0.00003 0.00000 0.00000 0.00000 0.00001 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 8D+1 0.00002 62 8D-1 0.00000 0.00002 63 8D+2 0.00000 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 66 9D+1 0.00003 0.00000 0.00000 0.00000 0.00000 67 9D-1 0.00000 0.00003 0.00000 0.00000 0.00000 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 66 9D+1 0.00005 67 9D-1 0.00000 0.00005 68 9D+2 0.00000 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 Beta Density Matrix: 1 2 3 4 5 1 1 O 1S 1.00161 2 2S -0.12703 0.29394 3 3S 0.00913 0.08235 0.02519 4 4S -0.08254 0.21422 0.06092 0.17647 5 5S -0.00905 0.02385 0.00684 0.02227 0.00311 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PZ -0.01111 0.02906 0.00912 0.06398 0.01266 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ -0.00829 0.03146 0.01019 0.07555 0.01522 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ -0.00756 0.02007 0.00625 0.04174 0.00816 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00011 -0.00079 -0.00020 0.00084 0.00028 18 10D 0 -0.00021 0.00052 0.00011 -0.00121 -0.00034 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 -0.00001 -0.00031 -0.00009 -0.00020 -0.00002 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 -0.00180 0.00285 0.00070 -0.00106 -0.00052 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00003 -0.00047 -0.00014 -0.00029 -0.00002 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 -0.00014 0.00161 0.00048 0.00135 0.00017 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12D+2 0.00064 -0.00154 -0.00043 -0.00105 -0.00011 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00032 -0.00052 -0.00013 0.00002 0.00005 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 13F+2 -0.00005 0.00016 0.00005 0.00035 0.00007 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00028 -0.00074 -0.00021 -0.00035 -0.00001 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 14F+2 -0.00010 0.00027 0.00008 0.00040 0.00007 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 47 2 H 1S -0.01056 0.02437 0.00628 -0.00770 -0.00415 48 2S 0.00093 -0.00585 -0.00259 -0.04542 -0.01039 49 3S 0.00949 -0.02673 -0.00779 -0.02903 -0.00447 50 4S 0.00055 -0.00119 -0.00033 -0.00086 -0.00009 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 5PZ -0.00180 0.00503 0.00137 0.00114 -0.00020 54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 6PZ 0.00133 -0.00096 -0.00035 -0.00653 -0.00148 57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 7PZ 0.00200 -0.00466 -0.00129 -0.00269 -0.00021 60 8D 0 -0.00024 0.00057 0.00014 -0.00059 -0.00020 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 63 8D+2 0.00002 -0.00004 -0.00001 -0.00009 -0.00002 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00071 -0.00002 0.00002 -0.00012 -0.00003 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 68 9D+2 0.00008 -0.00022 -0.00006 -0.00028 -0.00005 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 6PX 0.00000 7 6PY 0.00000 0.13422 8 6PZ 0.00000 0.00000 0.09330 9 7PX 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.17032 0.00000 0.00000 0.21613 11 7PZ 0.00000 0.00000 0.11420 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.12369 0.00000 0.00000 0.15695 14 8PZ 0.00000 0.00000 0.05925 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.01197 0.00000 0.00000 0.01519 17 9PZ 0.00000 0.00000 0.00290 0.00000 0.00000 18 10D 0 0.00000 0.00000 -0.00332 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 -0.00181 0.00000 0.00000 -0.00230 21 10D+2 0.00000 0.00000 0.00001 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 -0.00632 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 -0.00457 0.00000 0.00000 -0.00580 26 11D+2 0.00000 0.00000 0.00008 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00000 0.00000 0.00052 0.00000 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 -0.00203 0.00000 0.00000 -0.00258 31 12D+2 0.00000 0.00000 -0.00001 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 0.00000 0.00080 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00092 0.00000 0.00000 0.00117 36 13F+2 0.00000 0.00000 0.00051 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00086 0.00000 0.00000 0.00109 40 14F 0 0.00000 0.00000 0.00034 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00029 0.00000 0.00000 0.00037 43 14F+2 0.00000 0.00000 0.00044 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00096 0.00000 0.00000 0.00122 47 2 H 1S 0.00000 0.00000 -0.05140 0.00000 0.00000 48 2S 0.00000 0.00000 -0.08753 0.00000 0.00000 49 3S 0.00000 0.00000 -0.02278 0.00000 0.00000 50 4S 0.00000 0.00000 -0.00009 0.00000 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PY 0.00000 0.00385 0.00000 0.00000 0.00489 53 5PZ 0.00000 0.00000 -0.00485 0.00000 0.00000 54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 6PY 0.00000 0.01066 0.00000 0.00000 0.01353 56 6PZ 0.00000 0.00000 -0.01243 0.00000 0.00000 57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 7PY 0.00000 0.00590 0.00000 0.00000 0.00749 59 7PZ 0.00000 0.00000 0.00105 0.00000 0.00000 60 8D 0 0.00000 0.00000 -0.00209 0.00000 0.00000 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 62 8D-1 0.00000 0.00177 0.00000 0.00000 0.00225 63 8D+2 0.00000 0.00000 -0.00013 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00000 0.00000 -0.00023 0.00000 0.00000 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 67 9D-1 0.00000 0.00265 0.00000 0.00000 0.00336 68 9D+2 0.00000 0.00000 -0.00027 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PZ 0.13986 12 8PX 0.00000 0.00000 13 8PY 0.00000 0.00000 0.11398 14 8PZ 0.07250 0.00000 0.00000 0.03764 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.01103 0.00000 0.00000 17 9PZ 0.00358 0.00000 0.00000 0.00184 0.00000 18 10D 0 -0.00408 0.00000 0.00000 -0.00210 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 -0.00167 0.00000 0.00000 21 10D+2 0.00002 0.00000 0.00000 0.00001 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 -0.00781 0.00000 0.00000 -0.00399 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 -0.00421 0.00000 0.00000 26 11D+2 0.00010 0.00000 0.00000 0.00005 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00061 0.00000 0.00000 0.00034 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 -0.00187 0.00000 0.00000 31 12D+2 0.00001 0.00000 0.00000 -0.00001 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00099 0.00000 0.00000 0.00050 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00085 0.00000 0.00000 36 13F+2 0.00062 0.00000 0.00000 0.00032 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00079 0.00000 0.00000 40 14F 0 0.00043 0.00000 0.00000 0.00021 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00027 0.00000 0.00000 43 14F+2 0.00054 0.00000 0.00000 0.00028 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00088 0.00000 0.00000 47 2 H 1S -0.06349 0.00000 0.00000 -0.03241 0.00000 48 2S -0.10745 0.00000 0.00000 -0.05547 0.00000 49 3S -0.02761 0.00000 0.00000 -0.01458 0.00000 50 4S -0.00010 0.00000 0.00000 -0.00006 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PY 0.00000 0.00000 0.00355 0.00000 0.00000 53 5PZ -0.00603 0.00000 0.00000 -0.00304 0.00000 54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 6PY 0.00000 0.00000 0.00982 0.00000 0.00000 56 6PZ -0.01525 0.00000 0.00000 -0.00788 0.00000 57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 7PY 0.00000 0.00000 0.00544 0.00000 0.00000 59 7PZ 0.00135 0.00000 0.00000 0.00064 0.00000 60 8D 0 -0.00257 0.00000 0.00000 -0.00132 0.00000 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 62 8D-1 0.00000 0.00000 0.00163 0.00000 0.00000 63 8D+2 -0.00016 0.00000 0.00000 -0.00008 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 65 9D 0 -0.00028 0.00000 0.00000 -0.00015 0.00000 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 67 9D-1 0.00000 0.00000 0.00244 0.00000 0.00000 68 9D+2 -0.00033 0.00000 0.00000 -0.00017 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 9PY 0.00107 17 9PZ 0.00000 0.00010 18 10D 0 0.00000 -0.00011 0.00013 19 10D+1 0.00000 0.00000 0.00000 0.00000 20 10D-1 -0.00016 0.00000 0.00000 0.00000 0.00002 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 -0.00023 0.00025 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 -0.00041 0.00000 0.00000 0.00000 0.00006 26 11D+2 0.00000 0.00001 -0.00001 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00000 0.00001 -0.00001 0.00000 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12D-1 -0.00018 0.00000 0.00000 0.00000 0.00003 31 12D+2 0.00000 0.00001 -0.00001 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 0.00003 -0.00003 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00008 0.00000 0.00000 0.00000 -0.00001 36 13F+2 0.00000 0.00002 -0.00002 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00008 0.00000 0.00000 0.00000 -0.00001 40 14F 0 0.00000 0.00002 -0.00002 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00003 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00001 -0.00002 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00009 0.00000 0.00000 0.00000 -0.00001 47 2 H 1S 0.00000 -0.00184 0.00205 0.00000 0.00000 48 2S 0.00000 -0.00285 0.00323 0.00000 0.00000 49 3S 0.00000 -0.00059 0.00070 0.00000 0.00000 50 4S 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PY 0.00034 0.00000 0.00000 0.00000 -0.00005 53 5PZ 0.00000 -0.00019 0.00021 0.00000 0.00000 54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 6PY 0.00095 0.00000 0.00000 0.00000 -0.00014 56 6PZ 0.00000 -0.00040 0.00046 0.00000 0.00000 57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 7PY 0.00053 0.00000 0.00000 0.00000 -0.00008 59 7PZ 0.00000 0.00006 -0.00006 0.00000 0.00000 60 8D 0 0.00000 -0.00007 0.00008 0.00000 0.00000 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 62 8D-1 0.00016 0.00000 0.00000 0.00000 -0.00002 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00000 -0.00001 0.00001 0.00000 0.00000 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 67 9D-1 0.00024 0.00000 0.00000 0.00000 -0.00004 68 9D+2 0.00000 -0.00001 0.00001 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 10D+2 0.00000 22 10D-2 0.00000 0.00000 23 11D 0 -0.00001 0.00000 0.00051 24 11D+1 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00016 26 11D+2 0.00000 0.00000 -0.00001 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00000 0.00000 -0.00001 0.00000 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00007 31 12D+2 0.00000 0.00000 -0.00003 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 0.00000 -0.00007 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 0.00000 -0.00003 36 13F+2 0.00000 0.00000 -0.00003 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 -0.00003 40 14F 0 0.00000 0.00000 -0.00004 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.00001 43 14F+2 0.00000 0.00000 -0.00003 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 -0.00003 47 2 H 1S -0.00005 0.00000 0.00417 0.00000 0.00000 48 2S -0.00004 0.00000 0.00629 0.00000 0.00000 49 3S 0.00002 0.00000 0.00121 0.00000 0.00000 50 4S 0.00000 0.00000 -0.00001 0.00000 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PY 0.00000 0.00000 0.00000 0.00000 -0.00013 53 5PZ -0.00001 0.00000 0.00044 0.00000 0.00000 54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 6PY 0.00000 0.00000 0.00000 0.00000 -0.00036 56 6PZ -0.00001 0.00000 0.00089 0.00000 0.00000 57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 7PY 0.00000 0.00000 0.00000 0.00000 -0.00020 59 7PZ 0.00001 0.00000 -0.00016 0.00000 0.00000 60 8D 0 0.00000 0.00000 0.00016 0.00000 0.00000 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 62 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00006 63 8D+2 0.00000 0.00000 0.00001 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00000 0.00000 0.00002 0.00000 0.00000 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 67 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00009 68 9D+2 0.00000 0.00000 0.00002 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11D+2 0.00000 27 11D-2 0.00000 0.00000 28 12D 0 0.00000 0.00000 0.00001 29 12D+1 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00003 31 12D+2 0.00000 0.00000 -0.00001 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 0.00000 -0.00001 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 -0.00001 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 -0.00001 47 2 H 1S -0.00011 0.00000 -0.00008 0.00000 0.00000 48 2S -0.00011 0.00000 -0.00038 0.00000 0.00000 49 3S 0.00002 0.00000 -0.00023 0.00000 0.00000 50 4S 0.00000 0.00000 -0.00001 0.00000 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PY 0.00000 0.00000 0.00000 0.00000 -0.00006 53 5PZ -0.00002 0.00000 0.00001 0.00000 0.00000 54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 6PY 0.00000 0.00000 0.00000 0.00000 -0.00016 56 6PZ -0.00002 0.00000 -0.00005 0.00000 0.00000 57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 7PY 0.00000 0.00000 0.00000 0.00000 -0.00009 59 7PZ 0.00001 0.00000 -0.00002 0.00000 0.00000 60 8D 0 0.00000 0.00000 -0.00001 0.00000 0.00000 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 62 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00003 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 67 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00004 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 12D+2 0.00001 32 12D-2 0.00000 0.00000 33 13F 0 0.00000 0.00000 0.00001 34 13F+1 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00001 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00001 40 14F 0 0.00000 0.00000 0.00001 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00001 47 2 H 1S -0.00021 0.00000 -0.00055 0.00000 0.00000 48 2S -0.00011 0.00000 -0.00081 0.00000 0.00000 49 3S 0.00011 0.00000 -0.00014 0.00000 0.00000 50 4S 0.00001 0.00000 0.00000 0.00000 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PY 0.00000 0.00000 0.00000 0.00000 0.00003 53 5PZ -0.00003 0.00000 -0.00006 0.00000 0.00000 54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 6PY 0.00000 0.00000 0.00000 0.00000 0.00007 56 6PZ -0.00001 0.00000 -0.00011 0.00000 0.00000 57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 7PY 0.00000 0.00000 0.00000 0.00000 0.00004 59 7PZ 0.00003 0.00000 0.00002 0.00000 0.00000 60 8D 0 -0.00001 0.00000 -0.00002 0.00000 0.00000 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00001 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00002 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 13F+2 0.00000 37 13F-2 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00001 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00001 0.00000 47 2 H 1S -0.00028 0.00000 0.00000 0.00000 -0.00031 48 2S -0.00048 0.00000 0.00000 0.00000 -0.00038 49 3S -0.00012 0.00000 0.00000 0.00000 -0.00002 50 4S 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PY 0.00000 0.00000 0.00000 0.00002 0.00000 53 5PZ -0.00003 0.00000 0.00000 0.00000 -0.00004 54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 6PY 0.00000 0.00000 0.00000 0.00007 0.00000 56 6PZ -0.00007 0.00000 0.00000 0.00000 -0.00005 57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 7PY 0.00000 0.00000 0.00000 0.00004 0.00000 59 7PZ 0.00001 0.00000 0.00000 0.00000 0.00002 60 8D 0 -0.00001 0.00000 0.00000 0.00000 -0.00001 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 62 8D-1 0.00000 0.00000 0.00000 0.00001 0.00000 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 67 9D-1 0.00000 0.00000 0.00000 0.00002 0.00000 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 14F+1 0.00000 42 14F-1 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 47 2 H 1S 0.00000 0.00000 -0.00023 0.00000 0.00000 48 2S 0.00000 0.00000 -0.00041 0.00000 0.00000 49 3S 0.00000 0.00000 -0.00012 0.00000 0.00000 50 4S 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PY 0.00000 0.00001 0.00000 0.00000 0.00000 53 5PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 6PY 0.00000 0.00002 0.00000 0.00000 0.00000 56 6PZ 0.00000 0.00000 -0.00006 0.00000 0.00000 57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 7PY 0.00000 0.00001 0.00000 0.00000 0.00000 59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 8D 0 0.00000 0.00000 -0.00001 0.00000 0.00000 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 67 9D-1 0.00000 0.00001 0.00000 0.00000 0.00000 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14F-3 0.00001 47 2 H 1S 0.00000 0.03404 48 2S 0.00000 0.05126 0.08373 49 3S 0.00000 0.00977 0.01990 0.00692 50 4S 0.00000 -0.00011 0.00000 0.00010 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PY 0.00003 0.00000 0.00000 0.00000 0.00000 53 5PZ 0.00000 0.00360 0.00504 0.00073 -0.00002 54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 6PY 0.00008 0.00000 0.00000 0.00000 0.00000 56 6PZ 0.00000 0.00726 0.01188 0.00283 0.00000 57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 7PY 0.00004 0.00000 0.00000 0.00000 0.00000 59 7PZ 0.00000 -0.00128 -0.00136 0.00009 0.00002 60 8D 0 0.00000 0.00132 0.00205 0.00042 0.00000 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 62 8D-1 0.00001 0.00000 0.00000 0.00000 0.00000 63 8D+2 0.00000 0.00007 0.00012 0.00003 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00000 0.00014 0.00022 0.00005 0.00000 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 67 9D-1 0.00002 0.00000 0.00000 0.00000 0.00000 68 9D+2 0.00000 0.00013 0.00024 0.00007 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 5PX 0.00000 52 5PY 0.00000 0.00011 53 5PZ 0.00000 0.00000 0.00040 54 6PX 0.00000 0.00000 0.00000 0.00000 55 6PY 0.00000 0.00031 0.00000 0.00000 0.00085 56 6PZ 0.00000 0.00000 0.00071 0.00000 0.00000 57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 7PY 0.00000 0.00017 0.00000 0.00000 0.00047 59 7PZ 0.00000 0.00000 -0.00017 0.00000 0.00000 60 8D 0 0.00000 0.00000 0.00014 0.00000 0.00000 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 62 8D-1 0.00000 0.00005 0.00000 0.00000 0.00014 63 8D+2 0.00000 0.00000 0.00001 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00000 0.00000 0.00001 0.00000 0.00000 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 67 9D-1 0.00000 0.00008 0.00000 0.00000 0.00021 68 9D+2 0.00000 0.00000 0.00001 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 6PZ 0.00169 57 7PX 0.00000 0.00000 58 7PY 0.00000 0.00000 0.00026 59 7PZ -0.00019 0.00000 0.00000 0.00010 60 8D 0 0.00029 0.00000 0.00000 -0.00004 0.00005 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 62 8D-1 0.00000 0.00000 0.00008 0.00000 0.00000 63 8D+2 0.00002 0.00000 0.00000 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00003 0.00000 0.00000 0.00000 0.00001 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 67 9D-1 0.00000 0.00000 0.00012 0.00000 0.00000 68 9D+2 0.00003 0.00000 0.00000 0.00000 0.00001 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 8D+1 0.00000 62 8D-1 0.00000 0.00002 63 8D+2 0.00000 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 67 9D-1 0.00000 0.00003 0.00000 0.00000 0.00000 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 66 9D+1 0.00000 67 9D-1 0.00000 0.00005 68 9D+2 0.00000 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.00322 2 2S -0.02607 0.58788 3 3S 0.00967 0.12426 0.05038 4 4S -0.02440 0.35535 0.06376 0.35293 5 5S -0.00114 0.02230 0.00338 0.03488 0.00622 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 47 2 H 1S -0.00023 0.01025 0.00099 -0.00474 -0.00197 48 2S 0.00012 -0.00510 -0.00126 -0.05584 -0.01157 49 3S 0.00108 -0.02234 -0.00346 -0.03997 -0.00756 50 4S 0.00003 -0.00051 -0.00007 -0.00072 -0.00014 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 5PZ -0.00010 0.00283 0.00046 0.00043 -0.00002 54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 6PZ 0.00034 -0.00114 -0.00030 -0.00661 -0.00055 57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 7PZ 0.00026 -0.00397 -0.00064 -0.00305 -0.00017 60 8D 0 -0.00005 0.00033 0.00009 -0.00012 0.00000 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00017 -0.00002 0.00002 -0.00007 0.00000 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 6PX 0.14472 7 6PY 0.00000 0.26845 8 6PZ 0.00000 0.00000 0.18660 9 7PX 0.11196 0.00000 0.00000 0.24044 10 7PY 0.00000 0.20445 0.00000 0.00000 0.43225 11 7PZ 0.00000 0.00000 0.13708 0.00000 0.00000 12 8PX 0.02394 0.00000 0.00000 0.09829 0.00000 13 8PY 0.00000 0.05051 0.00000 0.00000 0.20417 14 8PZ 0.00000 0.00000 0.02420 0.00000 0.00000 15 9PX 0.00028 0.00000 0.00000 0.00156 0.00000 16 9PY 0.00000 0.00115 0.00000 0.00000 0.00631 17 9PZ 0.00000 0.00000 0.00028 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 47 2 H 1S 0.00000 0.00000 0.00969 0.00000 0.00000 48 2S 0.00000 0.00000 0.02159 0.00000 0.00000 49 3S 0.00000 0.00000 0.00175 0.00000 0.00000 50 4S 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX 0.00015 0.00000 0.00000 0.00082 0.00000 52 5PY 0.00000 0.00031 0.00000 0.00000 0.00169 53 5PZ 0.00000 0.00000 0.00198 0.00000 0.00000 54 6PX 0.00111 0.00000 0.00000 0.00461 0.00000 55 6PY 0.00000 0.00250 0.00000 0.00000 0.01024 56 6PZ 0.00000 0.00000 0.00372 0.00000 0.00000 57 7PX 0.00019 0.00000 0.00000 0.00100 0.00000 58 7PY 0.00000 0.00076 0.00000 0.00000 0.00392 59 7PZ 0.00000 0.00000 0.00005 0.00000 0.00000 60 8D 0 0.00000 0.00000 0.00118 0.00000 0.00000 61 8D+1 0.00027 0.00000 0.00000 0.00075 0.00000 62 8D-1 0.00000 0.00057 0.00000 0.00000 0.00154 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00000 0.00000 -0.00002 0.00000 0.00000 66 9D+1 0.00051 0.00000 0.00000 0.00187 0.00000 67 9D-1 0.00000 0.00097 0.00000 0.00000 0.00350 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PZ 0.27972 12 8PX 0.00000 0.09499 13 8PY 0.00000 0.00000 0.22796 14 8PZ 0.09431 0.00000 0.00000 0.07528 15 9PX 0.00000 0.00294 0.00000 0.00000 0.00024 16 9PY 0.00000 0.00000 0.01369 0.00000 0.00000 17 9PZ 0.00149 0.00000 0.00000 0.00228 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 47 2 H 1S 0.04868 0.00000 0.00000 0.02916 0.00000 48 2S 0.08747 0.00000 0.00000 0.07125 0.00000 49 3S 0.00859 0.00000 0.00000 0.01155 0.00000 50 4S 0.00000 0.00000 0.00000 0.00001 0.00000 51 5PX 0.00000 0.00060 0.00000 0.00000 0.00001 52 5PY 0.00000 0.00000 0.00142 0.00000 0.00000 53 5PZ 0.00465 0.00000 0.00000 0.00032 0.00000 54 6PX 0.00000 0.00429 0.00000 0.00000 0.00012 55 6PY 0.00000 0.00000 0.01102 0.00000 0.00000 56 6PZ 0.00822 0.00000 0.00000 -0.00054 0.00000 57 7PX 0.00000 0.00160 0.00000 0.00000 0.00010 58 7PY 0.00000 0.00000 0.00727 0.00000 0.00000 59 7PZ 0.00028 0.00000 0.00000 0.00045 0.00000 60 8D 0 0.00092 0.00000 0.00000 -0.00020 0.00000 61 8D+1 0.00000 0.00023 0.00000 0.00000 0.00000 62 8D-1 0.00000 0.00000 0.00055 0.00000 0.00000 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 65 9D 0 -0.00013 0.00000 0.00000 -0.00012 0.00000 66 9D+1 0.00000 0.00129 0.00000 0.00000 0.00002 67 9D-1 0.00000 0.00000 0.00279 0.00000 0.00000 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 9PY 0.00214 17 9PZ 0.00000 0.00020 18 10D 0 0.00000 0.00000 0.00025 19 10D+1 0.00000 0.00000 0.00000 0.00003 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00005 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00026 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00004 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00006 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00001 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 47 2 H 1S 0.00000 0.00068 0.00049 0.00000 0.00000 48 2S 0.00000 0.00225 0.00036 0.00000 0.00000 49 3S 0.00000 0.00056 0.00001 0.00000 0.00000 50 4S 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00001 0.00000 52 5PY 0.00006 0.00000 0.00000 0.00000 0.00001 53 5PZ 0.00000 -0.00002 0.00010 0.00000 0.00000 54 6PX 0.00000 0.00000 0.00000 0.00001 0.00000 55 6PY 0.00061 0.00000 0.00000 0.00000 0.00003 56 6PZ 0.00000 -0.00017 0.00001 0.00000 0.00000 57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 7PY 0.00085 0.00000 0.00000 0.00000 0.00000 59 7PZ 0.00000 0.00007 0.00000 0.00000 0.00000 60 8D 0 0.00000 0.00000 0.00003 0.00000 0.00000 61 8D+1 0.00000 0.00000 0.00000 0.00001 0.00000 62 8D-1 0.00001 0.00000 0.00000 0.00000 0.00001 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 67 9D-1 0.00008 0.00000 0.00000 0.00000 0.00000 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 10D+2 0.00000 22 10D-2 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00102 24 11D+1 0.00000 0.00000 0.00000 0.00018 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00031 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00000 0.00000 -0.00001 0.00000 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.00005 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00008 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 47 2 H 1S 0.00000 0.00000 0.00387 0.00000 0.00000 48 2S 0.00000 0.00000 0.00316 0.00000 0.00000 49 3S 0.00000 0.00000 0.00010 0.00000 0.00000 50 4S 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00005 0.00000 52 5PY 0.00000 0.00000 0.00000 0.00000 0.00010 53 5PZ 0.00000 0.00000 0.00019 0.00000 0.00000 54 6PX 0.00000 0.00000 0.00000 0.00015 0.00000 55 6PY 0.00000 0.00000 0.00000 0.00000 0.00033 56 6PZ 0.00000 0.00000 -0.00016 0.00000 0.00000 57 7PX 0.00000 0.00000 0.00000 0.00001 0.00000 58 7PY 0.00000 0.00000 0.00000 0.00000 0.00005 59 7PZ 0.00000 0.00000 0.00003 0.00000 0.00000 60 8D 0 0.00000 0.00000 -0.00001 0.00000 0.00000 61 8D+1 0.00000 0.00000 0.00000 0.00002 0.00000 62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00005 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 66 9D+1 0.00000 0.00000 0.00000 0.00001 0.00000 67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00001 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11D+2 0.00000 27 11D-2 0.00000 0.00000 28 12D 0 0.00000 0.00000 0.00002 29 12D+1 0.00000 0.00000 0.00000 0.00003 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00006 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 47 2 H 1S 0.00000 0.00000 -0.00006 0.00000 0.00000 48 2S 0.00000 0.00000 -0.00029 0.00000 0.00000 49 3S 0.00000 0.00000 -0.00006 0.00000 0.00000 50 4S 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00002 0.00000 52 5PY 0.00000 0.00000 0.00000 0.00000 0.00003 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 6PX 0.00000 0.00000 0.00000 0.00009 0.00000 55 6PY 0.00000 0.00000 0.00000 0.00000 0.00020 56 6PZ 0.00000 0.00000 0.00004 0.00000 0.00000 57 7PX 0.00000 0.00000 0.00000 0.00002 0.00000 58 7PY 0.00000 0.00000 0.00000 0.00000 0.00007 59 7PZ 0.00000 0.00000 0.00001 0.00000 0.00000 60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 66 9D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 67 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00001 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 12D+2 0.00002 32 12D-2 0.00000 0.00000 33 13F 0 0.00000 0.00000 0.00002 34 13F+1 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00001 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 40 14F 0 0.00000 0.00000 0.00001 0.00000 0.00000 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 47 2 H 1S 0.00000 0.00000 0.00025 0.00000 0.00000 48 2S 0.00000 0.00000 0.00006 0.00000 0.00000 49 3S 0.00000 0.00000 0.00000 0.00000 0.00000 50 4S 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PY 0.00000 0.00000 0.00000 0.00000 0.00001 53 5PZ 0.00000 0.00000 0.00002 0.00000 0.00000 54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 6PY 0.00000 0.00000 0.00000 0.00000 0.00002 56 6PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00001 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 13F+2 0.00001 37 13F-2 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00003 39 13F-3 0.00000 0.00000 0.00000 0.00001 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00001 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00001 0.00000 0.00000 46 14F-3 0.00000 0.00000 0.00000 0.00001 0.00000 47 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00026 48 2S 0.00000 0.00000 0.00000 0.00000 0.00011 49 3S 0.00000 0.00000 0.00000 0.00000 0.00000 50 4S 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 14F+1 0.00000 42 14F-1 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00002 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 47 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2S 0.00000 0.00000 0.00000 0.00000 0.00000 49 3S 0.00000 0.00000 0.00000 0.00000 0.00000 50 4S 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX -0.00001 0.00000 0.00000 0.00000 0.00000 52 5PY 0.00000 0.00001 0.00000 0.00000 0.00000 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 6PX -0.00002 0.00000 0.00000 0.00000 0.00000 55 6PY 0.00000 0.00002 0.00000 0.00000 0.00000 56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14F-3 0.00001 47 2 H 1S 0.00000 0.06808 48 2S 0.00000 0.07240 0.16746 49 3S 0.00000 0.00730 0.03140 0.01384 50 4S 0.00000 -0.00003 0.00000 0.00015 0.00001 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 5PX 0.00009 52 5PY 0.00000 0.00022 53 5PZ 0.00000 0.00000 0.00080 54 6PX 0.00015 0.00000 0.00000 0.00062 55 6PY 0.00000 0.00038 0.00000 0.00000 0.00169 56 6PZ 0.00000 0.00000 0.00088 0.00000 0.00000 57 7PX 0.00001 0.00000 0.00000 0.00011 0.00000 58 7PY 0.00000 0.00006 0.00000 0.00000 0.00056 59 7PZ 0.00000 0.00000 -0.00006 0.00000 0.00000 60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 6PZ 0.00337 57 7PX 0.00000 0.00006 58 7PY 0.00000 0.00000 0.00052 59 7PZ -0.00023 0.00000 0.00000 0.00020 60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00010 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 8D+1 0.00002 62 8D-1 0.00000 0.00005 63 8D+2 0.00000 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 66 9D+1 0.00001 0.00000 0.00000 0.00000 0.00000 67 9D-1 0.00000 0.00003 0.00000 0.00000 0.00000 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 66 9D+1 0.00005 67 9D-1 0.00000 0.00010 68 9D+2 0.00000 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 O 1S 1.96291 0.98146 0.98146 0.00000 2 2S 1.04407 0.52203 0.52203 0.00000 3 3S 0.24729 0.12365 0.12365 0.00000 4 4S 0.67184 0.33592 0.33592 0.00000 5 5S 0.04364 0.02182 0.02182 0.00000 6 6PX 0.28313 0.28313 0.00000 0.28313 7 6PY 0.52968 0.26484 0.26484 0.00000 8 6PZ 0.38809 0.19405 0.19405 0.00000 9 7PX 0.46129 0.46129 0.00000 0.46129 10 7PY 0.86807 0.43404 0.43404 0.00000 11 7PZ 0.67130 0.33565 0.33565 0.00000 12 8PX 0.22816 0.22816 0.00000 0.22816 13 8PY 0.51938 0.25969 0.25969 0.00000 14 8PZ 0.30793 0.15397 0.15397 0.00000 15 9PX 0.00527 0.00527 0.00000 0.00527 16 9PY 0.02489 0.01244 0.01244 0.00000 17 9PZ 0.00762 0.00381 0.00381 0.00000 18 10D 0 0.00151 0.00075 0.00075 0.00000 19 10D+1 0.00009 0.00009 0.00000 0.00009 20 10D-1 0.00018 0.00009 0.00009 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00844 0.00422 0.00422 0.00000 24 11D+1 0.00050 0.00050 0.00000 0.00050 25 11D-1 0.00099 0.00050 0.00050 0.00000 26 11D+2 0.00001 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 28 12D 0 -0.00035 -0.00017 -0.00017 0.00000 29 12D+1 0.00020 0.00020 0.00000 0.00020 30 12D-1 0.00044 0.00022 0.00022 0.00000 31 12D+2 0.00002 0.00001 0.00001 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00035 0.00018 0.00018 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 35 13F-1 0.00005 0.00003 0.00003 0.00000 36 13F+2 0.00001 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00004 0.00004 0.00000 0.00004 39 13F-3 0.00002 0.00001 0.00001 0.00000 40 14F 0 0.00035 0.00017 0.00017 0.00000 41 14F+1 -0.00002 -0.00002 0.00000 -0.00002 42 14F-1 0.00003 0.00001 0.00001 0.00000 43 14F+2 0.00001 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00004 0.00004 0.00000 0.00004 46 14F-3 0.00002 0.00001 0.00001 0.00000 47 2 H 1S 0.24506 0.12253 0.12253 0.00000 48 2S 0.38358 0.19179 0.19179 0.00000 49 3S 0.00293 0.00147 0.00147 0.00000 50 4S -0.00127 -0.00064 -0.00064 0.00000 51 5PX 0.00189 0.00189 0.00000 0.00189 52 5PY 0.00431 0.00215 0.00215 0.00000 53 5PZ 0.01246 0.00623 0.00623 0.00000 54 6PX 0.01124 0.01124 0.00000 0.01124 55 6PY 0.02759 0.01379 0.01379 0.00000 56 6PZ 0.00685 0.00343 0.00343 0.00000 57 7PX 0.00310 0.00310 0.00000 0.00310 58 7PY 0.01406 0.00703 0.00703 0.00000 59 7PZ -0.00676 -0.00338 -0.00338 0.00000 60 8D 0 0.00227 0.00113 0.00113 0.00000 61 8D+1 0.00131 0.00131 0.00000 0.00131 62 8D-1 0.00282 0.00141 0.00141 0.00000 63 8D+2 0.00000 0.00000 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 65 9D 0 -0.00017 -0.00009 -0.00009 0.00000 66 9D+1 0.00376 0.00376 0.00000 0.00376 67 9D-1 0.00748 0.00374 0.00374 0.00000 68 9D+2 0.00000 0.00000 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 O 8.038529 0.238965 2 H 0.238965 0.483541 Atomic-Atomic Spin Densities. 1 2 1 O 0.958824 0.019878 2 H 0.019878 0.001421 Mulliken charges and spin densities: 1 2 1 O -0.277494 0.978702 2 H 0.277494 0.021298 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 O 0.000000 1.000000 Electronic spatial extent (au): = 15.4236 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.7663 Tot= 1.7663 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4370 YY= -6.7263 ZZ= -4.5139 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1221 YY= -1.1672 ZZ= 1.0452 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.0780 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1639 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2297 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3.8226 YYYY= -5.8245 ZZZZ= -5.3496 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.6082 XXZZ= -1.7860 YYZZ= -2.1438 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.336925730687D+00 E-N=-1.879402954887D+02 KE= 7.533339705903D+01 Symmetry A1 KE= 6.815789903626D+01 Symmetry A2 KE= 3.342716029025D-36 Symmetry B1 KE= 2.493750081862D+00 Symmetry B2 KE= 4.681747940909D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.639554 29.203811 2 O -1.377519 2.784153 3 O -0.679854 2.090985 4 O -0.646776 2.340874 5 O -0.556688 2.493750 6 V 0.029716 0.089426 7 V 0.136539 0.299782 8 V 0.153245 0.245199 9 V 0.162511 0.280083 10 V 0.183232 0.391980 11 V 0.261810 0.408784 12 V 0.268249 0.335450 13 V 0.274446 0.346604 14 V 0.425697 1.049118 15 V 0.627399 0.890300 16 V 0.637749 0.715605 17 V 0.646133 0.803393 18 V 0.713847 0.831545 19 V 0.727148 0.832731 20 V 0.855718 1.404903 21 V 0.873275 1.098617 22 V 0.882178 1.427748 23 V 0.928452 1.635605 24 V 0.936840 0.983536 25 V 0.937798 1.015916 26 V 0.980896 1.506780 27 V 0.998140 1.788952 28 V 1.007401 1.585275 29 V 1.492447 1.814268 30 V 1.510158 1.817560 31 V 1.698317 2.604425 32 V 2.021532 3.172874 33 V 2.042973 2.154481 34 V 2.042983 2.154455 35 V 2.098775 2.683155 36 V 2.100192 2.682506 37 V 2.251299 2.652537 38 V 2.286225 2.652196 39 V 2.317811 2.483069 40 V 2.318998 2.473006 41 V 2.452567 3.365556 42 V 2.481420 3.472395 43 V 2.728735 3.170122 44 V 2.765183 3.168069 45 V 3.566913 4.639006 46 V 4.019427 4.359773 47 V 4.023484 4.359824 48 V 4.023632 8.158649 49 V 4.076481 8.120058 50 V 4.295186 5.012937 51 V 4.307126 5.032337 52 V 4.629285 7.755169 53 V 5.093975 6.761099 54 V 5.237730 6.825445 55 V 5.275487 6.847399 56 V 6.138246 9.084130 57 V 6.433840 7.405502 58 V 6.433864 7.405696 59 V 6.592919 7.618521 60 V 6.594063 7.626704 61 V 6.969010 9.553338 62 V 6.970009 9.552796 63 V 7.122040 8.202168 64 V 7.163893 8.201778 65 V 7.170594 9.781650 66 V 7.227126 9.782524 67 V 7.353604 10.194651 68 V 7.678172 11.455454 69 V 12.789593 32.522293 Total kinetic energy from orbitals= 7.782714714089D+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 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 3.805544 -1.908783 -1.896761 2 Atom -0.029322 -0.118373 0.147695 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 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 -1.9088 138.118 49.284 46.071 0.0000 1.0000 0.0000 1 O(17) Bbb -1.8968 137.248 48.974 45.781 0.0000 0.0000 1.0000 Bcc 3.8055 -275.366 -98.258 -91.852 1.0000 0.0000 0.0000 Baa -0.1184 -63.158 -22.536 -21.067 0.0000 1.0000 0.0000 2 H(1) Bbb -0.0293 -15.645 -5.582 -5.219 1.0000 0.0000 0.0000 Bcc 0.1477 78.803 28.119 26.286 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 5 09:05:41 2019, MaxMem= 13421772800 cpu: 8.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\H1O1(2)\LOOS\05-Apr-2 019\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,2\O\H,1,0.9761 3331\\Version=ES64L-G09RevD.01\HF=-75.4163822\MP2=-75.6266654\MP3=-75. 6381437\PUHF=-75.4163822\PMP2-0=-75.6266654\MP4SDQ=-75.639328\CCSD=-75 .6395699\CCSD(T)=-75.6455469\RMSD=8.192e-10\PG=C*V [C*(H1O1)]\\@ In the race for quality, there is no finish line. -- David T. Kearns Job cpu time: 0 days 0 hours 57 minutes 57.7 seconds. File lengths (MBytes): RWF= 99 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 5 09:05:41 2019.