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/41552/Gau-193199.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193200. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 27-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVTZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Wed Mar 27 04:51:35 2019, MaxMem= 0 cpu: 0.0 (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 Wed Mar 27 04:51:35 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.976133 --------------------------------------------------------------------- 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 Wed Mar 27 04:51:35 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 3 primitive shells out of 34 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 P 3 bf 5 - 7 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 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.204958291676 0.7156000000D+00 0.1000000000D+01 Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.204958291676 0.2140000000D+00 0.1000000000D+01 Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.204958291676 0.2314000000D+01 0.1000000000D+01 Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.204958291676 0.6450000000D+00 0.1000000000D+01 Atom O1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.204958291676 0.1428000000D+01 0.1000000000D+01 Atom H2 Shell 11 S 3 bf 31 - 31 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 12 S 1 bf 32 - 32 0.000000000000 0.000000000000 -1.639666333411 0.3258000000D+00 0.1000000000D+01 Atom H2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -1.639666333411 0.1027000000D+00 0.1000000000D+01 Atom H2 Shell 14 P 1 bf 34 - 36 0.000000000000 0.000000000000 -1.639666333411 0.1407000000D+01 0.1000000000D+01 Atom H2 Shell 15 P 1 bf 37 - 39 0.000000000000 0.000000000000 -1.639666333411 0.3880000000D+00 0.1000000000D+01 Atom H2 Shell 16 D 1 bf 40 - 44 0.000000000000 0.000000000000 -1.639666333411 0.1057000000D+01 0.1000000000D+01 There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 20 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 44 basis functions, 69 primitive gaussians, 50 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 Wed Mar 27 04:51:35 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 44 RedAO= T EigKep= 8.35D-03 NBF= 20 4 10 10 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 10 10 Leave Link 302 at Wed Mar 27 04:51:35 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 04:51:35 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -75.3669792057461 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PHI) (PHI) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) Leave Link 401 at Wed Mar 27 04:51:36 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2475875. IVT= 26774 IEndB= 26774 NGot= 33554432 MDV= 33266649 LenX= 33266649 LenY= 33263708 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= 990 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -75.3907303980861 DIIS: error= 4.04D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -75.3907303980861 IErMin= 1 ErrMin= 4.04D-02 ErrMax= 4.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-02 BMatP= 9.63D-02 IDIUse=3 WtCom= 5.96D-01 WtEn= 4.04D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.287 Goal= None Shift= 0.000 GapD= 0.287 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.06D-03 MaxDP=2.69D-02 OVMax= 5.72D-02 Cycle 2 Pass 1 IDiag 1: E= -75.4024605342150 Delta-E= -0.011730136129 Rises=F Damp=T DIIS: error= 2.28D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -75.4024605342150 IErMin= 2 ErrMin= 2.28D-02 ErrMax= 2.28D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-02 BMatP= 9.63D-02 IDIUse=3 WtCom= 7.72D-01 WtEn= 2.28D-01 Coeff-Com: -0.747D+00 0.175D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.577D+00 0.158D+01 Gap= 0.314 Goal= None Shift= 0.000 RMSDP=1.07D-03 MaxDP=2.79D-02 DE=-1.17D-02 OVMax= 4.09D-02 Cycle 3 Pass 1 IDiag 1: E= -75.4137597260552 Delta-E= -0.011299191840 Rises=F Damp=F DIIS: error= 4.41D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -75.4137597260552 IErMin= 3 ErrMin= 4.41D-03 ErrMax= 4.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-04 BMatP= 2.31D-02 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.41D-02 Coeff-Com: -0.213D+00 0.373D+00 0.840D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.203D+00 0.356D+00 0.847D+00 Gap= 0.303 Goal= None Shift= 0.000 RMSDP=2.53D-04 MaxDP=4.49D-03 DE=-1.13D-02 OVMax= 7.53D-03 Cycle 4 Pass 1 IDiag 1: E= -75.4141732860405 Delta-E= -0.000413559985 Rises=F Damp=F DIIS: error= 3.89D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -75.4141732860405 IErMin= 4 ErrMin= 3.89D-04 ErrMax= 3.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-06 BMatP= 6.61D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.89D-03 Coeff-Com: 0.262D-01-0.518D-01-0.474D-01 0.107D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.261D-01-0.516D-01-0.472D-01 0.107D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=4.76D-05 MaxDP=7.88D-04 DE=-4.14D-04 OVMax= 1.32D-03 Cycle 5 Pass 1 IDiag 1: E= -75.4141828955414 Delta-E= -0.000009609501 Rises=F Damp=F DIIS: error= 1.62D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -75.4141828955414 IErMin= 5 ErrMin= 1.62D-04 ErrMax= 1.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-07 BMatP= 7.82D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.62D-03 Coeff-Com: 0.677D-02-0.114D-01-0.313D-01-0.132D+00 0.117D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.676D-02-0.114D-01-0.312D-01-0.131D+00 0.117D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.68D-05 MaxDP=1.91D-04 DE=-9.61D-06 OVMax= 6.12D-04 Cycle 6 Pass 1 IDiag 1: E= -75.4141839610109 Delta-E= -0.000001065469 Rises=F Damp=F DIIS: error= 4.22D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -75.4141839610109 IErMin= 6 ErrMin= 4.22D-05 ErrMax= 4.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-08 BMatP= 4.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.669D-03-0.128D-02-0.209D-03 0.105D-01-0.236D+00 0.123D+01 Coeff: 0.669D-03-0.128D-02-0.209D-03 0.105D-01-0.236D+00 0.123D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=5.05D-06 MaxDP=5.77D-05 DE=-1.07D-06 OVMax= 1.71D-04 Cycle 7 Pass 1 IDiag 1: E= -75.4141840311958 Delta-E= -0.000000070185 Rises=F Damp=F DIIS: error= 8.20D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -75.4141840311958 IErMin= 7 ErrMin= 8.20D-06 ErrMax= 8.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-09 BMatP= 3.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-03-0.540D-03-0.120D-03 0.126D-01-0.484D-01-0.823D-01 Coeff-Com: 0.112D+01 Coeff: 0.279D-03-0.540D-03-0.120D-03 0.126D-01-0.484D-01-0.823D-01 Coeff: 0.112D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=9.61D-07 MaxDP=1.37D-05 DE=-7.02D-08 OVMax= 2.84D-05 Cycle 8 Pass 1 IDiag 1: E= -75.4141840337921 Delta-E= -0.000000002596 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -75.4141840337921 IErMin= 8 ErrMin= 1.21D-06 ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-11 BMatP= 1.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-04 0.427D-04-0.311D-05-0.665D-03 0.916D-02-0.226D-01 Coeff-Com: -0.173D+00 0.119D+01 Coeff: -0.207D-04 0.427D-04-0.311D-05-0.665D-03 0.916D-02-0.226D-01 Coeff: -0.173D+00 0.119D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=1.62D-07 MaxDP=2.81D-06 DE=-2.60D-09 OVMax= 3.63D-06 Cycle 9 Pass 1 IDiag 1: E= -75.4141840338487 Delta-E= -0.000000000057 Rises=F Damp=F DIIS: error= 1.70D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -75.4141840338487 IErMin= 9 ErrMin= 1.70D-07 ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-13 BMatP= 3.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.553D-05 0.944D-05 0.120D-04-0.925D-04-0.140D-02 0.762D-02 Coeff-Com: 0.239D-01-0.283D+00 0.125D+01 Coeff: -0.553D-05 0.944D-05 0.120D-04-0.925D-04-0.140D-02 0.762D-02 Coeff: 0.239D-01-0.283D+00 0.125D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=2.71D-08 MaxDP=2.74D-07 DE=-5.66D-11 OVMax= 6.23D-07 Cycle 10 Pass 1 IDiag 1: E= -75.4141840338495 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.09D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -75.4141840338495 IErMin=10 ErrMin= 2.09D-08 ErrMax= 2.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-15 BMatP= 4.50D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-05 0.207D-05 0.319D-05-0.107D-04 0.207D-03-0.101D-02 Coeff-Com: -0.425D-02 0.464D-01-0.241D+00 0.120D+01 Coeff: -0.107D-05 0.207D-05 0.319D-05-0.107D-04 0.207D-03-0.101D-02 Coeff: -0.425D-02 0.464D-01-0.241D+00 0.120D+01 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=2.79D-09 MaxDP=3.87D-08 DE=-7.39D-13 OVMax= 4.50D-08 SCF Done: E(ROHF) = -75.4141840338 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0005 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 7.537317119178D+01 PE=-1.880361343956D+02 EE= 3.291185343927D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Wed Mar 27 04:51:36 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 ExpMin= 1.03D-01 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 1.49D-05 Largest valence mixing into a core orbital is 1.25D-04 Largest core mixing into a valence orbital is 3.02D-05 Range of M.O.s used for correlation: 2 44 NBasis= 44 NAE= 5 NBE= 4 NFC= 1 NFV= 0 NROrb= 43 NOA= 4 NOB= 3 NVA= 39 NVB= 40 Singles contribution to E2= -0.3291791030D-02 Leave Link 801 at Wed Mar 27 04:51:37 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 4 LenV= 33299950 LASXX= 37527 LTotXX= 37527 LenRXX= 37527 LTotAB= 41282 MaxLAS= 219300 LenRXY= 219300 NonZer= 237360 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 977723 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 4. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 2 MOrb= 3 LenV= 33299950 LASXX= 28832 LTotXX= 28832 LenRXX= 164475 LTotAB= 26102 MaxLAS= 164475 LenRXY= 26102 NonZer= 178020 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 911473 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 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 = 0.7071156697D-02 E2= -0.3208485021D-01 alpha-beta T2 = 0.3332677884D-01 E2= -0.1546786080D+00 beta-beta T2 = 0.3461275694D-02 E2= -0.1497532986D-01 ANorm= 0.1022238404D+01 E2 = -0.2050305791D+00 EUMP2 = -0.75619214612946D+02 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.75414184034D+02 E(PMP2)= -0.75619214613D+02 Leave Link 804 at Wed Mar 27 04:51:38 2019, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 1 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2435395. 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= 990 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)= 0.15057734D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.8524886D-02 conv= 1.00D-05. RLE energy= -0.2020092841 E3= -0.11999519D-01 EROMP3= -0.75631214132D+02 E4(SDQ)= -0.10461582D-02 ROMP4(SDQ)= -0.75632260290D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.20196271 E(Corr)= -75.616146743 NORM(A)= 0.10214198D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.1356365D-01 conv= 1.00D-05. RLE energy= -0.2039280139 DE(Corr)= -0.21373887 E(CORR)= -75.627922904 Delta=-1.18D-02 NORM(A)= 0.10218753D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.0011071D-01 conv= 1.00D-05. RLE energy= -0.2096990125 DE(Corr)= -0.21428879 E(CORR)= -75.628472821 Delta=-5.50D-04 NORM(A)= 0.10235500D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 6.2776436D-02 conv= 1.00D-05. RLE energy= -0.2212902916 DE(Corr)= -0.21579521 E(CORR)= -75.629979241 Delta=-1.51D-03 NORM(A)= 0.10279720D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 2.1288337D-02 conv= 1.00D-05. RLE energy= -0.2174339986 DE(Corr)= -0.21912045 E(CORR)= -75.633304486 Delta=-3.33D-03 NORM(A)= 0.10264425D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 6.4821471D-03 conv= 1.00D-05. RLE energy= -0.2183056941 DE(Corr)= -0.21805085 E(CORR)= -75.632234880 Delta= 1.07D-03 NORM(A)= 0.10268061D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 4.9318011D-04 conv= 1.00D-05. RLE energy= -0.2183020000 DE(Corr)= -0.21830298 E(CORR)= -75.632487009 Delta=-2.52D-04 NORM(A)= 0.10268055D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.5460829D-04 conv= 1.00D-05. RLE energy= -0.2183021577 DE(Corr)= -0.21830239 E(CORR)= -75.632486421 Delta= 5.88D-07 NORM(A)= 0.10268047D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 7.5091104D-05 conv= 1.00D-05. RLE energy= -0.2183019390 DE(Corr)= -0.21830185 E(CORR)= -75.632485884 Delta= 5.37D-07 NORM(A)= 0.10268049D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 3.0068162D-05 conv= 1.00D-05. RLE energy= -0.2183022043 DE(Corr)= -0.21830193 E(CORR)= -75.632485965 Delta=-8.15D-08 NORM(A)= 0.10268051D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 8.2420506D-06 conv= 1.00D-05. RLE energy= -0.2183022189 DE(Corr)= -0.21830212 E(CORR)= -75.632486152 Delta=-1.87D-07 NORM(A)= 0.10268052D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.4632855D-06 conv= 1.00D-05. RLE energy= -0.2183021420 DE(Corr)= -0.21830215 E(CORR)= -75.632486179 Delta=-2.64D-08 NORM(A)= 0.10268052D+01 CI/CC converged in 12 iterations to DelEn=-2.64D-08 Conv= 1.00D-07 ErrA1= 1.46D-06 Conv= 1.00D-05 Largest amplitude= 4.79D-02 Time for triples= 18.84 seconds. T4(CCSD)= -0.52673343D-02 T5(CCSD)= 0.93607942D-04 CCSD(T)= -0.75637659905D+02 Discarding MO integrals. Leave Link 913 at Wed Mar 27 04:53:36 2019, MaxMem= 33554432 cpu: 22.0 (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) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PHI) (PHI) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) Unable to determine electronic state: partially filled degenerate orbitals. Alpha occ. eigenvalues -- -20.62950 -1.37132 -0.67400 -0.64062 -0.55195 Alpha virt. eigenvalues -- 0.14256 0.54566 0.68968 0.71861 0.76420 Alpha virt. eigenvalues -- 0.86360 0.88102 1.08226 1.48459 1.67499 Alpha virt. eigenvalues -- 1.67650 1.99465 2.03739 2.13783 2.76969 Alpha virt. eigenvalues -- 3.47441 3.47446 3.71355 3.74560 3.96056 Alpha virt. eigenvalues -- 3.99406 4.03515 4.38847 4.43543 4.73144 Alpha virt. eigenvalues -- 5.06791 5.51467 5.51473 5.77913 5.77943 Alpha virt. eigenvalues -- 6.65978 6.66084 6.76693 6.82820 6.84352 Alpha virt. eigenvalues -- 7.00671 7.05683 7.49026 10.75234 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.62950 -1.37132 -0.67400 -0.64062 -0.55195 1 1 O 1S 0.97708 -0.20759 -0.06518 0.00000 0.00000 2 2S -0.00847 0.51307 0.17021 0.00000 0.00000 3 3S 0.04315 0.14323 0.05314 0.00000 0.00000 4 4S 0.00154 0.31161 0.26563 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.38054 6 5PY 0.00000 0.00000 0.00000 0.36846 0.00000 7 5PZ -0.00165 -0.04652 0.30170 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.48798 9 6PY 0.00000 0.00000 0.00000 0.46013 0.00000 10 6PZ 0.00161 -0.06398 0.36654 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.32806 12 7PY 0.00000 0.00000 0.00000 0.36930 0.00000 13 7PZ 0.00015 -0.01168 0.21945 0.00000 0.00000 14 8D 0 0.00009 0.00477 -0.01014 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00456 16 8D-1 0.00000 0.00000 0.00000 -0.00449 0.00000 17 8D+2 -0.00014 -0.00032 0.00001 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.00062 0.01002 -0.02122 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01751 21 9D-1 0.00000 0.00000 0.00000 -0.01540 0.00000 22 9D+2 -0.00016 -0.00229 -0.00014 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00015 -0.00207 0.00255 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00114 26 10F-1 0.00000 0.00000 0.00000 0.00272 0.00000 27 10F+2 0.00001 -0.00025 0.00208 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00676 30 10F-3 0.00000 0.00000 0.00000 0.00316 0.00000 31 2 H 1S 0.00057 0.10155 -0.15577 0.00000 0.00000 32 2S 0.00161 0.09603 -0.26267 0.00000 0.00000 33 3S -0.00049 0.00909 -0.04672 0.00000 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00868 35 4PY 0.00000 0.00000 0.00000 0.00962 0.00000 36 4PZ 0.00049 0.01482 -0.01476 0.00000 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.02440 38 5PY 0.00000 0.00000 0.00000 0.03220 0.00000 39 5PZ 0.00084 0.01631 -0.02787 0.00000 0.00000 40 6D 0 0.00005 0.00354 -0.00590 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00401 42 6D-1 0.00000 0.00000 0.00000 0.00509 0.00000 43 6D+2 0.00000 -0.00003 -0.00093 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.14256 0.54566 0.68968 0.71861 0.76420 1 1 O 1S 0.06041 0.03330 -0.00423 0.00000 0.00000 2 2S -0.07711 -0.09980 0.16726 0.00000 0.00000 3 3S -0.03581 -0.01330 -0.00870 0.00000 0.00000 4 4S -1.13304 -0.42478 2.56775 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 -0.23710 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 -0.25449 7 5PZ 0.10422 0.14765 0.23906 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 -0.75249 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 -0.76673 10 6PZ 0.20240 0.26103 0.12780 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 1.13340 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 1.09767 13 7PZ 0.55142 0.82169 -2.50333 0.00000 0.00000 14 8D 0 0.00229 0.02002 -0.03143 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00472 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00404 17 8D+2 -0.00095 -0.00017 0.00029 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.05675 -0.04065 0.33239 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 -0.02503 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.02222 22 9D+2 -0.00055 -0.00351 0.00131 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00593 0.01644 -0.03061 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00584 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00402 27 10F+2 0.00101 0.00163 0.00147 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 -0.00213 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 -0.00219 31 2 H 1S 0.03821 0.12960 0.02067 0.00000 0.00000 32 2S 0.27520 1.95982 -2.44566 0.00000 0.00000 33 3S 1.59218 -0.94821 -0.79859 0.00000 0.00000 34 4PX 0.00000 0.00000 0.00000 -0.02072 0.00000 35 4PY 0.00000 0.00000 0.00000 0.00000 -0.02295 36 4PZ -0.01147 0.05487 -0.04092 0.00000 0.00000 37 5PX 0.00000 0.00000 0.00000 0.12570 0.00000 38 5PY 0.00000 0.00000 0.00000 0.00000 0.15609 39 5PZ 0.21879 -0.19352 -1.36865 0.00000 0.00000 40 6D 0 0.02360 0.02073 -0.11165 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 -0.02085 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 -0.02007 43 6D+2 0.00037 0.00132 0.00022 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.86360 0.88102 1.08226 1.48459 1.67499 1 1 O 1S 0.00000 0.00000 0.05287 0.01055 0.00075 2 2S 0.00000 0.00000 -1.11824 -0.63291 0.00130 3 3S 0.00000 0.00000 -0.28484 -0.15237 -0.00213 4 4S 0.00000 0.00000 4.57371 -1.82268 -0.20059 5 5PX 0.00431 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00957 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.01803 0.20806 0.00369 8 6PX 0.04130 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.05901 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 -0.81310 0.89714 0.05532 11 7PX -0.82554 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 -0.85312 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 -1.43614 0.49607 0.09286 14 8D 0 0.00000 0.00000 -0.00571 0.00728 0.00061 15 8D+1 -0.02504 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 -0.02580 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 -0.00471 -0.00154 -0.01498 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.33468 0.14777 -0.04465 20 9D+1 0.00766 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.01027 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.01526 -0.01182 0.98925 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 -0.06542 -0.02870 0.00394 25 10F+1 -0.01624 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 -0.01665 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 -0.00034 0.00106 -0.00789 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 -0.00018 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 -0.00014 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.00000 0.05091 0.18692 -0.00423 32 2S 0.00000 0.00000 -2.64890 1.55798 0.20210 33 3S 0.00000 0.00000 -1.10258 0.58995 0.02824 34 4PX -0.09207 0.00000 0.00000 0.00000 0.00000 35 4PY 0.00000 -0.09044 0.00000 0.00000 0.00000 36 4PZ 0.00000 0.00000 -0.13861 -0.17941 0.00559 37 5PX 1.27282 0.00000 0.00000 0.00000 0.00000 38 5PY 0.00000 1.26988 0.00000 0.00000 0.00000 39 5PZ 0.00000 0.00000 -1.49014 2.14866 0.11066 40 6D 0 0.00000 0.00000 -0.23329 0.03640 0.01218 41 6D+1 0.03946 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.03905 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 -0.00005 0.00220 0.06747 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 1.67650 1.99465 2.03739 2.13783 2.76969 1 1 O 1S 0.00000 0.00000 0.00000 -0.03065 0.02957 2 2S 0.00000 0.00000 0.00000 -0.48846 0.31751 3 3S 0.00000 0.00000 0.00000 -0.01410 0.05229 4 4S 0.00000 0.00000 0.00000 -4.56523 -0.55033 5 5PX 0.00000 0.01468 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.01414 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.05612 0.27347 8 6PX 0.00000 -0.02771 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 -0.02562 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 1.30642 -0.28047 11 7PX 0.00000 -0.45689 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 -0.45728 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 2.53405 0.33187 14 8D 0 0.00000 0.00000 0.00000 -0.00360 0.00588 15 8D+1 0.00000 -0.01337 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 -0.01290 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 -0.00003 0.00104 18 8D-2 -0.01508 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 -1.55103 -0.71751 20 9D+1 0.00000 1.21829 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 1.21520 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 -0.02221 -0.00283 23 9D-2 0.98972 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.13451 -0.12486 25 10F+1 0.00000 -0.01490 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 -0.01410 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 -0.00051 0.00254 28 10F-2 -0.00790 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 -0.00023 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 -0.00022 0.00000 0.00000 31 2 H 1S 0.00000 0.00000 0.00000 -0.63682 1.32914 32 2S 0.00000 0.00000 0.00000 6.04863 -0.97715 33 3S 0.00000 0.00000 0.00000 0.15059 0.57683 34 4PX 0.00000 -0.07348 0.00000 0.00000 0.00000 35 4PY 0.00000 0.00000 -0.07674 0.00000 0.00000 36 4PZ 0.00000 0.00000 0.00000 0.20249 -0.19464 37 5PX 0.00000 0.88615 0.00000 0.00000 0.00000 38 5PY 0.00000 0.00000 0.88343 0.00000 0.00000 39 5PZ 0.00000 0.00000 0.00000 2.66836 0.06785 40 6D 0 0.00000 0.00000 0.00000 0.29443 0.01977 41 6D+1 0.00000 0.03621 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.03244 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 -0.00166 -0.00891 44 6D-2 0.06749 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 3.47441 3.47446 3.71355 3.74560 3.96056 1 1 O 1S 0.00000 -0.00058 0.00000 0.00000 0.00000 2 2S 0.00000 0.00608 0.00000 0.00000 0.00000 3 3S 0.00000 0.00326 0.00000 0.00000 0.00000 4 4S 0.00000 0.02205 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 -0.63287 0.00000 -0.73711 6 5PY 0.00000 0.00000 0.00000 -0.61237 0.00000 7 5PZ 0.00000 0.00781 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.60274 0.00000 0.59238 9 6PY 0.00000 0.00000 0.00000 0.58283 0.00000 10 6PZ 0.00000 -0.01905 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 -0.15598 0.00000 -0.62421 12 7PY 0.00000 0.00000 0.00000 -0.14155 0.00000 13 7PZ 0.00000 -0.00595 0.00000 0.00000 0.00000 14 8D 0 0.00000 -0.00012 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 -0.05530 0.00000 -0.01193 16 8D-1 0.00000 0.00000 0.00000 -0.05459 0.00000 17 8D+2 0.00000 -0.00593 0.00000 0.00000 0.00000 18 8D-2 -0.00594 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 -0.00198 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.26011 0.00000 0.42561 21 9D-1 0.00000 0.00000 0.00000 0.25232 0.00000 22 9D+2 0.00000 -0.29324 0.00000 0.00000 0.00000 23 9D-2 -0.29326 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 -0.00035 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.13928 0.00000 -0.14151 26 10F-1 0.00000 0.00000 0.00000 0.14173 0.00000 27 10F+2 0.00000 -0.12237 0.00000 0.00000 0.00000 28 10F-2 -0.12235 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00082 0.00000 0.00486 30 10F-3 0.00000 0.00000 0.00000 0.00078 0.00000 31 2 H 1S 0.00000 0.01064 0.00000 0.00000 0.00000 32 2S 0.00000 -0.03766 0.00000 0.00000 0.00000 33 3S 0.00000 0.00147 0.00000 0.00000 0.00000 34 4PX 0.00000 0.00000 0.98233 0.00000 -0.69274 35 4PY 0.00000 0.00000 0.00000 1.00222 0.00000 36 4PZ 0.00000 -0.00285 0.00000 0.00000 0.00000 37 5PX 0.00000 0.00000 -0.49666 0.00000 0.83893 38 5PY 0.00000 0.00000 0.00000 -0.51817 0.00000 39 5PZ 0.00000 -0.01870 0.00000 0.00000 0.00000 40 6D 0 0.00000 -0.00401 0.00000 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.19529 0.00000 0.76151 42 6D-1 0.00000 0.00000 0.00000 0.17564 0.00000 43 6D+2 0.00000 0.98797 0.00000 0.00000 0.00000 44 6D-2 0.98804 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 3.99406 4.03515 4.38847 4.43543 4.73144 1 1 O 1S 0.00000 -0.05507 0.00000 0.00000 -0.02884 2 2S 0.00000 -0.49225 0.00000 0.00000 -0.65780 3 3S 0.00000 -0.15222 0.00000 0.00000 -0.18387 4 4S 0.00000 -1.87765 0.00000 0.00000 -0.40808 5 5PX 0.00000 0.00000 -0.74836 0.00000 0.00000 6 5PY -0.73662 0.00000 0.00000 -0.76628 0.00000 7 5PZ 0.00000 -0.59315 0.00000 0.00000 0.86230 8 6PX 0.00000 0.00000 1.26023 0.00000 0.00000 9 6PY 0.57887 0.00000 0.00000 1.28022 0.00000 10 6PZ 0.00000 1.34145 0.00000 0.00000 -0.22820 11 7PX 0.00000 0.00000 -0.15997 0.00000 0.00000 12 7PY -0.62708 0.00000 0.00000 -0.17454 0.00000 13 7PZ 0.00000 0.46363 0.00000 0.00000 0.43009 14 8D 0 0.00000 -0.15444 0.00000 0.00000 0.08459 15 8D+1 0.00000 0.00000 0.09127 0.00000 0.00000 16 8D-1 -0.01580 0.00000 0.00000 0.09068 0.00000 17 8D+2 0.00000 0.00075 0.00000 0.00000 -0.00379 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.02627 0.00000 0.00000 -0.10504 20 9D+1 0.00000 0.00000 -0.69504 0.00000 0.00000 21 9D-1 0.44982 0.00000 0.00000 -0.68993 0.00000 22 9D+2 0.00000 -0.00132 0.00000 0.00000 0.00387 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.10318 0.00000 0.00000 0.40552 25 10F+1 0.00000 0.00000 -0.18306 0.00000 0.00000 26 10F-1 -0.13346 0.00000 0.00000 -0.18132 0.00000 27 10F+2 0.00000 -0.00194 0.00000 0.00000 -0.01676 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.01284 0.00000 0.00000 30 10F-3 0.00481 0.00000 0.00000 0.01342 0.00000 31 2 H 1S 0.00000 -0.14829 0.00000 0.00000 -0.14108 32 2S 0.00000 1.95828 0.00000 0.00000 0.99593 33 3S 0.00000 0.41251 0.00000 0.00000 0.04468 34 4PX 0.00000 0.00000 -0.11140 0.00000 0.00000 35 4PY -0.66183 0.00000 0.00000 -0.12905 0.00000 36 4PZ 0.00000 -0.90551 0.00000 0.00000 0.12376 37 5PX 0.00000 0.00000 -0.48061 0.00000 0.00000 38 5PY 0.83708 0.00000 0.00000 -0.46543 0.00000 39 5PZ 0.00000 2.05683 0.00000 0.00000 0.67313 40 6D 0 0.00000 0.73780 0.00000 0.00000 0.96892 41 6D+1 0.00000 0.00000 -0.99912 0.00000 0.00000 42 6D-1 0.79077 0.00000 0.00000 -0.98430 0.00000 43 6D+2 0.00000 0.00189 0.00000 0.00000 -0.00845 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 V V V V V Eigenvalues -- 5.06791 5.51467 5.51473 5.77913 5.77943 1 1 O 1S 0.22733 0.00000 0.00000 0.00000 -0.01244 2 2S -0.51791 0.00000 0.00000 0.00000 -0.01718 3 3S -0.68238 0.00000 0.00000 0.00000 0.02266 4 4S -3.78737 0.00000 0.00000 0.00000 0.08049 5 5PX 0.00000 0.01208 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.01398 0.00000 0.00000 7 5PZ -0.60742 0.00000 0.00000 0.00000 0.02990 8 6PX 0.00000 -0.02845 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 -0.02741 0.00000 0.00000 10 6PZ 2.83524 0.00000 0.00000 0.00000 -0.07441 11 7PX 0.00000 0.00433 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00566 0.00000 0.00000 13 7PZ 1.35920 0.00000 0.00000 0.00000 -0.02115 14 8D 0 0.21419 0.00000 0.00000 0.00000 -0.00096 15 8D+1 0.00000 -0.00157 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 -0.00159 0.00000 0.00000 17 8D+2 -0.01229 0.00000 0.00000 0.00000 -0.10144 18 8D-2 0.00000 0.00000 0.00000 -0.10169 0.00000 19 9D 0 -1.38243 0.00000 0.00000 0.00000 0.03694 20 9D+1 0.00000 0.01197 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.01201 0.00000 0.00000 22 9D+2 0.00158 0.00000 0.00000 0.00000 -0.03280 23 9D-2 0.00000 0.00000 0.00000 -0.03280 0.00000 24 10F 0 -0.03297 0.00000 0.00000 0.00000 -0.00931 25 10F+1 0.00000 -0.00401 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 -0.00380 0.00000 0.00000 27 10F+2 0.01973 0.00000 0.00000 0.00000 1.01570 28 10F-2 0.00000 0.00000 0.00000 1.01617 0.00000 29 10F+3 0.00000 0.99986 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.99988 0.00000 0.00000 31 2 H 1S 0.29149 0.00000 0.00000 0.00000 -0.02787 32 2S 4.54025 0.00000 0.00000 0.00000 -0.07029 33 3S 0.28507 0.00000 0.00000 0.00000 -0.00710 34 4PX 0.00000 0.00751 0.00000 0.00000 0.00000 35 4PY 0.00000 0.00000 0.00757 0.00000 0.00000 36 4PZ 1.10125 0.00000 0.00000 0.00000 -0.03613 37 5PX 0.00000 0.00561 0.00000 0.00000 0.00000 38 5PY 0.00000 0.00000 0.00574 0.00000 0.00000 39 5PZ 2.31572 0.00000 0.00000 0.00000 -0.02612 40 6D 0 1.12644 0.00000 0.00000 0.00000 -0.00391 41 6D+1 0.00000 0.01445 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.01459 0.00000 0.00000 43 6D+2 0.00992 0.00000 0.00000 0.00000 0.36040 44 6D-2 0.00000 0.00000 0.00000 0.36061 0.00000 36 37 38 39 40 V V V V V Eigenvalues -- 6.65978 6.66084 6.76693 6.82820 6.84352 1 1 O 1S 0.00733 0.00000 0.00000 0.00000 0.50023 2 2S -0.00956 0.00000 0.00000 0.00000 1.14846 3 3S -0.02206 0.00000 0.00000 0.00000 -0.87608 4 4S -0.01073 0.00000 0.00000 0.00000 -0.67312 5 5PX 0.00000 0.00000 0.12412 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.12541 0.00000 7 5PZ 0.00351 0.00000 0.00000 0.00000 -0.30999 8 6PX 0.00000 0.00000 -0.32390 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 -0.32679 0.00000 10 6PZ 0.02343 0.00000 0.00000 0.00000 0.65830 11 7PX 0.00000 0.00000 0.07564 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.07331 0.00000 13 7PZ -0.00077 0.00000 0.00000 0.00000 0.01523 14 8D 0 -0.02675 0.00000 0.00000 0.00000 -0.35573 15 8D+1 0.00000 0.00000 1.04633 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 1.04154 0.00000 17 8D+2 1.16136 0.00000 0.00000 0.00000 -0.01026 18 8D-2 0.00000 1.16177 0.00000 0.00000 0.00000 19 9D 0 0.00843 0.00000 0.00000 0.00000 -0.42584 20 9D+1 0.00000 0.00000 -0.26900 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 -0.26057 0.00000 22 9D+2 -0.60632 0.00000 0.00000 0.00000 0.00271 23 9D-2 0.00000 -0.60646 0.00000 0.00000 0.00000 24 10F 0 -0.00122 0.00000 0.00000 0.00000 0.96566 25 10F+1 0.00000 0.00000 -0.48298 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 -0.49339 0.00000 27 10F+2 0.10388 0.00000 0.00000 0.00000 0.01541 28 10F-2 0.00000 0.10393 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 -0.00229 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 -0.00228 0.00000 31 2 H 1S -0.00494 0.00000 0.00000 0.00000 0.93200 32 2S 0.03022 0.00000 0.00000 0.00000 -0.27878 33 3S -0.00129 0.00000 0.00000 0.00000 0.13434 34 4PX 0.00000 0.00000 0.30554 0.00000 0.00000 35 4PY 0.00000 0.00000 0.00000 0.30930 0.00000 36 4PZ 0.01599 0.00000 0.00000 0.00000 0.85022 37 5PX 0.00000 0.00000 -0.05845 0.00000 0.00000 38 5PY 0.00000 0.00000 0.00000 -0.05344 0.00000 39 5PZ 0.01942 0.00000 0.00000 0.00000 -0.48673 40 6D 0 0.02410 0.00000 0.00000 0.00000 -0.08365 41 6D+1 0.00000 0.00000 0.45732 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.46270 0.00000 43 6D+2 0.10633 0.00000 0.00000 0.00000 0.00481 44 6D-2 0.00000 0.10636 0.00000 0.00000 0.00000 41 42 43 44 V V V V Eigenvalues -- 7.00671 7.05683 7.49026 10.75234 1 1 O 1S 0.00000 0.00000 -0.13628 1.29384 2 2S 0.00000 0.00000 -0.02206 4.29118 3 3S 0.00000 0.00000 0.46106 -2.39108 4 4S 0.00000 0.00000 -0.79762 1.56271 5 5PX -0.22026 0.00000 0.00000 0.00000 6 5PY 0.00000 -0.21837 0.00000 0.00000 7 5PZ 0.00000 0.00000 -0.32323 0.47759 8 6PX 0.62198 0.00000 0.00000 0.00000 9 6PY 0.00000 0.61380 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.31634 -2.89665 11 7PX 0.19452 0.00000 0.00000 0.00000 12 7PY 0.00000 0.19573 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.57069 -1.01630 14 8D 0 0.00000 0.00000 1.13822 0.37011 15 8D+1 0.56206 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.57094 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.02620 0.00157 18 8D-2 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 -1.07168 1.23115 20 9D+1 -1.07443 0.00000 0.00000 0.00000 21 9D-1 0.00000 -1.07537 0.00000 0.00000 22 9D+2 0.00000 0.00000 -0.01407 -0.00148 23 9D-2 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.46915 -0.64263 25 10F+1 1.11870 0.00000 0.00000 0.00000 26 10F-1 0.00000 1.11513 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00547 -0.00027 28 10F-2 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00522 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00505 0.00000 0.00000 31 2 H 1S 0.00000 0.00000 0.60748 -0.68716 32 2S 0.00000 0.00000 0.56347 -4.14068 33 3S 0.00000 0.00000 0.08810 0.22478 34 4PX -0.56477 0.00000 0.00000 0.00000 35 4PY 0.00000 -0.56080 0.00000 0.00000 36 4PZ 0.00000 0.00000 0.10724 -1.45035 37 5PX -0.52027 0.00000 0.00000 0.00000 38 5PY 0.00000 -0.51975 0.00000 0.00000 39 5PZ 0.00000 0.00000 0.03900 -2.12721 40 6D 0 0.00000 0.00000 -0.43409 -1.11342 41 6D+1 -0.86103 0.00000 0.00000 0.00000 42 6D-1 0.00000 -0.85322 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00341 -0.00004 44 6D-2 0.00000 0.00000 0.00000 0.00000 Alpha Density Matrix: 1 2 3 4 5 1 1 O 1S 1.00204 2 2S -0.12588 0.29229 3 3S 0.00896 0.08216 0.02520 4 4S -0.08049 0.20508 0.05881 0.16767 5 5PX 0.00000 0.00000 0.00000 0.00000 0.14481 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ -0.01162 0.02750 0.00930 0.06564 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.18570 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ -0.00904 0.02955 0.01038 0.07743 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.12484 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ -0.01173 0.03136 0.01000 0.05465 0.00000 14 8D 0 -0.00024 0.00072 0.00015 -0.00121 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00173 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 -0.00007 -0.00016 -0.00005 -0.00010 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.00130 0.00153 0.00028 -0.00252 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00666 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00033 -0.00120 -0.00034 -0.00075 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00041 -0.00063 -0.00015 0.00003 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00044 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 -0.00008 0.00023 0.00008 0.00048 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00257 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S -0.01037 0.02558 0.00629 -0.00973 0.00000 32 2S -0.00124 0.00455 -0.00014 -0.03985 0.00000 33 3S 0.00068 -0.00329 -0.00120 -0.00958 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00330 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 4PZ -0.00163 0.00509 0.00136 0.00070 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00929 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 5PZ -0.00075 0.00362 0.00089 -0.00232 0.00000 40 6D 0 -0.00030 0.00081 0.00019 -0.00047 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00153 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00007 -0.00017 -0.00005 -0.00026 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 5PY 0.13576 7 5PZ 0.00000 0.09319 8 6PX 0.00000 0.00000 0.23813 9 6PY 0.16954 0.00000 0.00000 0.21172 10 6PZ 0.00000 0.11356 0.00000 0.00000 0.13844 11 7PX 0.00000 0.00000 0.16009 0.00000 0.00000 12 7PY 0.13607 0.00000 0.00000 0.16992 0.00000 13 7PZ 0.00000 0.06675 0.00000 0.00000 0.08118 14 8D 0 0.00000 -0.00328 0.00000 0.00000 -0.00402 15 8D+1 0.00000 0.00000 -0.00222 0.00000 0.00000 16 8D-1 -0.00165 0.00000 0.00000 -0.00207 0.00000 17 8D+2 0.00000 0.00002 0.00000 0.00000 0.00002 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 -0.00687 0.00000 0.00000 -0.00842 20 9D+1 0.00000 0.00000 -0.00855 0.00000 0.00000 21 9D-1 -0.00567 0.00000 0.00000 -0.00709 0.00000 22 9D+2 0.00000 0.00006 0.00000 0.00000 0.00009 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00086 0.00000 0.00000 0.00107 25 10F+1 0.00000 0.00000 -0.00056 0.00000 0.00000 26 10F-1 0.00100 0.00000 0.00000 0.00125 0.00000 27 10F+2 0.00000 0.00064 0.00000 0.00000 0.00078 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00330 0.00000 0.00000 30 10F-3 0.00117 0.00000 0.00000 0.00146 0.00000 31 2 H 1S 0.00000 -0.05172 0.00000 0.00000 -0.06359 32 2S 0.00000 -0.08372 0.00000 0.00000 -0.10242 33 3S 0.00000 -0.01452 0.00000 0.00000 -0.01771 34 4PX 0.00000 0.00000 0.00424 0.00000 0.00000 35 4PY 0.00355 0.00000 0.00000 0.00443 0.00000 36 4PZ 0.00000 -0.00514 0.00000 0.00000 -0.00636 37 5PX 0.00000 0.00000 0.01191 0.00000 0.00000 38 5PY 0.01186 0.00000 0.00000 0.01481 0.00000 39 5PZ 0.00000 -0.00917 0.00000 0.00000 -0.01126 40 6D 0 0.00000 -0.00195 0.00000 0.00000 -0.00239 41 6D+1 0.00000 0.00000 0.00196 0.00000 0.00000 42 6D-1 0.00188 0.00000 0.00000 0.00234 0.00000 43 6D+2 0.00000 -0.00028 0.00000 0.00000 -0.00034 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PX 0.10762 12 7PY 0.00000 0.13638 13 7PZ 0.00000 0.00000 0.04829 14 8D 0 0.00000 0.00000 -0.00228 0.00013 15 8D+1 -0.00150 0.00000 0.00000 0.00000 0.00002 16 8D-1 0.00000 -0.00166 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00001 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 -0.00477 0.00026 0.00000 20 9D+1 -0.00574 0.00000 0.00000 0.00000 0.00008 21 9D-1 0.00000 -0.00569 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 -0.00001 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00058 -0.00004 0.00000 25 10F+1 -0.00038 0.00000 0.00000 0.00000 0.00001 26 10F-1 0.00000 0.00101 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00046 -0.00002 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00222 0.00000 0.00000 0.00000 -0.00003 30 10F-3 0.00000 0.00117 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.00000 -0.03537 0.00206 0.00000 32 2S 0.00000 0.00000 -0.05876 0.00312 0.00000 33 3S 0.00000 0.00000 -0.01036 0.00052 0.00000 34 4PX 0.00285 0.00000 0.00000 0.00000 -0.00004 35 4PY 0.00000 0.00355 0.00000 0.00000 0.00000 36 4PZ 0.00000 0.00000 -0.00341 0.00022 0.00000 37 5PX 0.00801 0.00000 0.00000 0.00000 -0.00011 38 5PY 0.00000 0.01189 0.00000 0.00000 0.00000 39 5PZ 0.00000 0.00000 -0.00631 0.00036 0.00000 40 6D 0 0.00000 0.00000 -0.00134 0.00008 0.00000 41 6D+1 0.00132 0.00000 0.00000 0.00000 -0.00002 42 6D-1 0.00000 0.00188 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 -0.00020 0.00001 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 8D-1 0.00002 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00055 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00031 21 9D-1 0.00007 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 -0.00002 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 -0.00007 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00002 26 10F-1 -0.00001 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 -0.00005 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00012 30 10F-3 -0.00001 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 -0.00003 0.00000 0.00432 0.00000 32 2S 0.00000 -0.00003 0.00000 0.00654 0.00000 33 3S 0.00000 0.00000 0.00000 0.00108 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 -0.00015 35 4PY -0.00004 0.00000 0.00000 0.00000 0.00000 36 4PZ 0.00000 0.00000 0.00000 0.00046 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 -0.00043 38 5PY -0.00014 0.00000 0.00000 0.00000 0.00000 39 5PZ 0.00000 -0.00001 0.00000 0.00075 0.00000 40 6D 0 0.00000 0.00000 0.00000 0.00016 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00007 42 6D-1 -0.00002 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00002 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9D-1 0.00024 22 9D+2 0.00000 0.00001 23 9D-2 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00001 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 -0.00004 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00001 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00001 30 10F-3 -0.00005 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 -0.00021 0.00000 -0.00061 0.00000 32 2S 0.00000 -0.00018 0.00000 -0.00087 0.00000 33 3S 0.00000 -0.00001 0.00000 -0.00014 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 -0.00001 35 4PY -0.00015 0.00000 0.00000 0.00000 0.00000 36 4PZ 0.00000 -0.00003 0.00000 -0.00007 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 -0.00003 38 5PY -0.00050 0.00000 0.00000 0.00000 0.00000 39 5PZ 0.00000 -0.00003 0.00000 -0.00010 0.00000 40 6D 0 0.00000 -0.00001 0.00000 -0.00002 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 -0.00008 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 10F-1 0.00001 27 10F+2 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00005 30 10F-3 0.00001 0.00000 0.00000 0.00000 0.00001 31 2 H 1S 0.00000 -0.00035 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00057 0.00000 0.00000 0.00000 33 3S 0.00000 -0.00010 0.00000 0.00000 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00006 0.00000 35 4PY 0.00003 0.00000 0.00000 0.00000 0.00003 36 4PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00016 0.00000 38 5PY 0.00009 0.00000 0.00000 0.00000 0.00010 39 5PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 40 6D 0 0.00000 -0.00001 0.00000 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00003 0.00000 42 6D-1 0.00001 0.00000 0.00000 0.00000 0.00002 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 2 H 1S 0.03458 32 2S 0.05067 0.07822 33 3S 0.00820 0.01314 0.00227 34 4PX 0.00000 0.00000 0.00000 0.00008 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00009 36 4PZ 0.00380 0.00530 0.00082 0.00000 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00021 0.00000 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00031 39 5PZ 0.00600 0.00889 0.00145 0.00000 0.00000 40 6D 0 0.00128 0.00189 0.00031 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00003 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00005 43 6D+2 0.00014 0.00024 0.00004 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PZ 0.00044 37 5PX 0.00000 0.00060 38 5PY 0.00000 0.00000 0.00104 39 5PZ 0.00065 0.00000 0.00000 0.00104 40 6D 0 0.00014 0.00000 0.00000 0.00022 0.00005 41 6D+1 0.00000 0.00010 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00016 0.00000 0.00000 43 6D+2 0.00001 0.00000 0.00000 0.00003 0.00001 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 41 6D+1 0.00002 42 6D-1 0.00000 0.00003 43 6D+2 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 Beta Density Matrix: 1 2 3 4 5 1 1 O 1S 1.00204 2 2S -0.12588 0.29229 3 3S 0.00896 0.08216 0.02520 4 4S -0.08049 0.20508 0.05881 0.16767 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ -0.01162 0.02750 0.00930 0.06564 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ -0.00904 0.02955 0.01038 0.07743 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ -0.01173 0.03136 0.01000 0.05465 0.00000 14 8D 0 -0.00024 0.00072 0.00015 -0.00121 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 -0.00007 -0.00016 -0.00005 -0.00010 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.00130 0.00153 0.00028 -0.00252 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00033 -0.00120 -0.00034 -0.00075 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00041 -0.00063 -0.00015 0.00003 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 -0.00008 0.00023 0.00008 0.00048 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S -0.01037 0.02558 0.00629 -0.00973 0.00000 32 2S -0.00124 0.00455 -0.00014 -0.03985 0.00000 33 3S 0.00068 -0.00329 -0.00120 -0.00958 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 4PZ -0.00163 0.00509 0.00136 0.00070 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 5PZ -0.00075 0.00362 0.00089 -0.00232 0.00000 40 6D 0 -0.00030 0.00081 0.00019 -0.00047 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00007 -0.00017 -0.00005 -0.00026 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 5PY 0.13576 7 5PZ 0.00000 0.09319 8 6PX 0.00000 0.00000 0.00000 9 6PY 0.16954 0.00000 0.00000 0.21172 10 6PZ 0.00000 0.11356 0.00000 0.00000 0.13844 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.13607 0.00000 0.00000 0.16992 0.00000 13 7PZ 0.00000 0.06675 0.00000 0.00000 0.08118 14 8D 0 0.00000 -0.00328 0.00000 0.00000 -0.00402 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 -0.00165 0.00000 0.00000 -0.00207 0.00000 17 8D+2 0.00000 0.00002 0.00000 0.00000 0.00002 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 -0.00687 0.00000 0.00000 -0.00842 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 -0.00567 0.00000 0.00000 -0.00709 0.00000 22 9D+2 0.00000 0.00006 0.00000 0.00000 0.00009 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00086 0.00000 0.00000 0.00107 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00100 0.00000 0.00000 0.00125 0.00000 27 10F+2 0.00000 0.00064 0.00000 0.00000 0.00078 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00117 0.00000 0.00000 0.00146 0.00000 31 2 H 1S 0.00000 -0.05172 0.00000 0.00000 -0.06359 32 2S 0.00000 -0.08372 0.00000 0.00000 -0.10242 33 3S 0.00000 -0.01452 0.00000 0.00000 -0.01771 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 4PY 0.00355 0.00000 0.00000 0.00443 0.00000 36 4PZ 0.00000 -0.00514 0.00000 0.00000 -0.00636 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 5PY 0.01186 0.00000 0.00000 0.01481 0.00000 39 5PZ 0.00000 -0.00917 0.00000 0.00000 -0.01126 40 6D 0 0.00000 -0.00195 0.00000 0.00000 -0.00239 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00188 0.00000 0.00000 0.00234 0.00000 43 6D+2 0.00000 -0.00028 0.00000 0.00000 -0.00034 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PX 0.00000 12 7PY 0.00000 0.13638 13 7PZ 0.00000 0.00000 0.04829 14 8D 0 0.00000 0.00000 -0.00228 0.00013 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 -0.00166 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00001 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 -0.00477 0.00026 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 -0.00569 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 -0.00001 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00058 -0.00004 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00101 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00046 -0.00002 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00117 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.00000 -0.03537 0.00206 0.00000 32 2S 0.00000 0.00000 -0.05876 0.00312 0.00000 33 3S 0.00000 0.00000 -0.01036 0.00052 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 4PY 0.00000 0.00355 0.00000 0.00000 0.00000 36 4PZ 0.00000 0.00000 -0.00341 0.00022 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 5PY 0.00000 0.01189 0.00000 0.00000 0.00000 39 5PZ 0.00000 0.00000 -0.00631 0.00036 0.00000 40 6D 0 0.00000 0.00000 -0.00134 0.00008 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00188 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 -0.00020 0.00001 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 8D-1 0.00002 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00055 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00007 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 -0.00002 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 -0.00007 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 -0.00001 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 -0.00005 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 -0.00001 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 -0.00003 0.00000 0.00432 0.00000 32 2S 0.00000 -0.00003 0.00000 0.00654 0.00000 33 3S 0.00000 0.00000 0.00000 0.00108 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 4PY -0.00004 0.00000 0.00000 0.00000 0.00000 36 4PZ 0.00000 0.00000 0.00000 0.00046 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 5PY -0.00014 0.00000 0.00000 0.00000 0.00000 39 5PZ 0.00000 -0.00001 0.00000 0.00075 0.00000 40 6D 0 0.00000 0.00000 0.00000 0.00016 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 -0.00002 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00002 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9D-1 0.00024 22 9D+2 0.00000 0.00001 23 9D-2 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00001 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 -0.00004 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00001 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 -0.00005 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 -0.00021 0.00000 -0.00061 0.00000 32 2S 0.00000 -0.00018 0.00000 -0.00087 0.00000 33 3S 0.00000 -0.00001 0.00000 -0.00014 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 4PY -0.00015 0.00000 0.00000 0.00000 0.00000 36 4PZ 0.00000 -0.00003 0.00000 -0.00007 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 5PY -0.00050 0.00000 0.00000 0.00000 0.00000 39 5PZ 0.00000 -0.00003 0.00000 -0.00010 0.00000 40 6D 0 0.00000 -0.00001 0.00000 -0.00002 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 -0.00008 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 10F-1 0.00001 27 10F+2 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00001 0.00000 0.00000 0.00000 0.00001 31 2 H 1S 0.00000 -0.00035 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00057 0.00000 0.00000 0.00000 33 3S 0.00000 -0.00010 0.00000 0.00000 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 4PY 0.00003 0.00000 0.00000 0.00000 0.00003 36 4PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 5PY 0.00009 0.00000 0.00000 0.00000 0.00010 39 5PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 40 6D 0 0.00000 -0.00001 0.00000 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00001 0.00000 0.00000 0.00000 0.00002 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 2 H 1S 0.03458 32 2S 0.05067 0.07822 33 3S 0.00820 0.01314 0.00227 34 4PX 0.00000 0.00000 0.00000 0.00000 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00009 36 4PZ 0.00380 0.00530 0.00082 0.00000 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00031 39 5PZ 0.00600 0.00889 0.00145 0.00000 0.00000 40 6D 0 0.00128 0.00189 0.00031 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00005 43 6D+2 0.00014 0.00024 0.00004 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PZ 0.00044 37 5PX 0.00000 0.00000 38 5PY 0.00000 0.00000 0.00104 39 5PZ 0.00065 0.00000 0.00000 0.00104 40 6D 0 0.00014 0.00000 0.00000 0.00022 0.00005 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00016 0.00000 0.00000 43 6D+2 0.00001 0.00000 0.00000 0.00003 0.00001 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 41 6D+1 0.00000 42 6D-1 0.00000 0.00003 43 6D+2 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.00407 2 2S -0.02583 0.58457 3 3S 0.00950 0.12399 0.05040 4 4S -0.02380 0.34019 0.06156 0.33533 5 5PX 0.00000 0.00000 0.00000 0.00000 0.14481 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.11145 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.02549 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S -0.00023 0.01076 0.00099 -0.00599 0.00000 32 2S -0.00016 0.00396 -0.00007 -0.04899 0.00000 33 3S 0.00008 -0.00275 -0.00053 -0.01319 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00013 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 4PZ -0.00009 0.00287 0.00046 0.00026 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00109 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 5PZ -0.00019 0.00431 0.00077 -0.00235 0.00000 40 6D 0 -0.00006 0.00047 0.00013 -0.00009 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00025 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 5PY 0.27153 7 5PZ 0.00000 0.18638 8 6PX 0.00000 0.00000 0.23813 9 6PY 0.20351 0.00000 0.00000 0.42344 10 6PZ 0.00000 0.13631 0.00000 0.00000 0.27689 11 7PX 0.00000 0.00000 0.10412 0.00000 0.00000 12 7PY 0.05556 0.00000 0.00000 0.22104 0.00000 13 7PZ 0.00000 0.02726 0.00000 0.00000 0.10560 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.00975 0.00000 0.00000 0.04876 32 2S 0.00000 0.02065 0.00000 0.00000 0.08337 33 3S 0.00000 0.00112 0.00000 0.00000 0.00551 34 4PX 0.00000 0.00000 0.00073 0.00000 0.00000 35 4PY 0.00029 0.00000 0.00000 0.00153 0.00000 36 4PZ 0.00000 0.00211 0.00000 0.00000 0.00490 37 5PX 0.00000 0.00000 0.00451 0.00000 0.00000 38 5PY 0.00278 0.00000 0.00000 0.01122 0.00000 39 5PZ 0.00000 0.00275 0.00000 0.00000 0.00607 40 6D 0 0.00000 0.00110 0.00000 0.00000 0.00085 41 6D+1 0.00000 0.00000 0.00067 0.00000 0.00000 42 6D-1 0.00061 0.00000 0.00000 0.00160 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PX 0.10762 12 7PY 0.00000 0.27276 13 7PZ 0.00000 0.00000 0.09659 14 8D 0 0.00000 0.00000 0.00000 0.00025 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00002 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00027 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00004 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.00000 0.03182 0.00050 0.00000 32 2S 0.00000 0.00000 0.07548 0.00035 0.00000 33 3S 0.00000 0.00000 0.00820 0.00001 0.00000 34 4PX 0.00057 0.00000 0.00000 0.00000 0.00000 35 4PY 0.00000 0.00142 0.00000 0.00000 0.00000 36 4PZ 0.00000 0.00000 0.00036 0.00010 0.00000 37 5PX 0.00449 0.00000 0.00000 0.00000 0.00001 38 5PY 0.00000 0.01334 0.00000 0.00000 0.00000 39 5PZ 0.00000 0.00000 -0.00043 0.00001 0.00000 40 6D 0 0.00000 0.00000 -0.00021 0.00003 0.00000 41 6D+1 0.00022 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00063 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 8D-1 0.00004 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00110 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00031 21 9D-1 0.00007 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.00000 0.00000 0.00402 0.00000 32 2S 0.00000 0.00000 0.00000 0.00328 0.00000 33 3S 0.00000 0.00000 0.00000 0.00009 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00006 35 4PY 0.00001 0.00000 0.00000 0.00000 0.00000 36 4PZ 0.00000 0.00000 0.00000 0.00020 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00019 38 5PY 0.00003 0.00000 0.00000 0.00000 0.00000 39 5PZ 0.00000 0.00000 0.00000 -0.00014 0.00000 40 6D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00003 42 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9D-1 0.00047 22 9D+2 0.00000 0.00001 23 9D-2 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00002 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.00000 0.00000 0.00027 0.00000 32 2S 0.00000 0.00000 0.00000 0.00007 0.00000 33 3S 0.00000 0.00000 0.00000 0.00000 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 4PY 0.00011 0.00000 0.00000 0.00000 0.00000 36 4PZ 0.00000 0.00000 0.00000 0.00003 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 5PY 0.00045 0.00000 0.00000 0.00000 0.00000 39 5PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00006 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 10F-1 0.00001 27 10F+2 0.00000 0.00001 28 10F-2 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00005 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00002 31 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00000 0.00000 0.00000 0.00000 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 4PY 0.00001 0.00000 0.00000 0.00000 0.00000 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 5PY 0.00002 0.00000 0.00000 0.00000 0.00000 39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 2 H 1S 0.06915 32 2S 0.07157 0.15644 33 3S 0.00613 0.02074 0.00453 34 4PX 0.00000 0.00000 0.00000 0.00008 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00019 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00013 0.00000 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00038 39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PZ 0.00088 37 5PX 0.00000 0.00060 38 5PY 0.00000 0.00000 0.00207 39 5PZ 0.00080 0.00000 0.00000 0.00209 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00009 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 41 6D+1 0.00002 42 6D-1 0.00000 0.00005 43 6D+2 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 O 1S 1.96328 0.98164 0.98164 0.00000 2 2S 1.04254 0.52127 0.52127 0.00000 3 3S 0.24718 0.12359 0.12359 0.00000 4 4S 0.64293 0.32146 0.32146 0.00000 5 5PX 0.28322 0.28322 0.00000 0.28322 6 5PY 0.53428 0.26714 0.26714 0.00000 7 5PZ 0.38740 0.19370 0.19370 0.00000 8 6PX 0.45961 0.45961 0.00000 0.45961 9 6PY 0.86234 0.43117 0.43117 0.00000 10 6PZ 0.66827 0.33414 0.33414 0.00000 11 7PX 0.24252 0.24252 0.00000 0.24252 12 7PY 0.56477 0.28238 0.28238 0.00000 13 7PZ 0.34467 0.17234 0.17234 0.00000 14 8D 0 0.00151 0.00076 0.00076 0.00000 15 8D+1 0.00008 0.00008 0.00000 0.00008 16 8D-1 0.00016 0.00008 0.00008 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00881 0.00440 0.00440 0.00000 20 9D+1 0.00063 0.00063 0.00000 0.00063 21 9D-1 0.00117 0.00058 0.00058 0.00000 22 9D+2 0.00001 0.00001 0.00001 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00038 0.00019 0.00019 0.00000 25 10F+1 -0.00001 -0.00001 0.00000 -0.00001 26 10F-1 0.00006 0.00003 0.00003 0.00000 27 10F+2 0.00001 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00005 0.00005 0.00000 0.00005 30 10F-3 0.00002 0.00001 0.00001 0.00000 31 2 H 1S 0.24750 0.12375 0.12375 0.00000 32 2S 0.38671 0.19335 0.19335 0.00000 33 3S 0.02993 0.01496 0.01496 0.00000 34 4PX 0.00170 0.00170 0.00000 0.00170 35 4PY 0.00395 0.00197 0.00197 0.00000 36 4PZ 0.01287 0.00644 0.00644 0.00000 37 5PX 0.01101 0.01101 0.00000 0.01101 38 5PY 0.03029 0.01514 0.01514 0.00000 39 5PZ 0.01367 0.00684 0.00684 0.00000 40 6D 0 0.00230 0.00115 0.00115 0.00000 41 6D+1 0.00119 0.00119 0.00000 0.00119 42 6D-1 0.00298 0.00149 0.00149 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 O 7.947493 0.308409 2 H 0.308409 0.435689 Atomic-Atomic Spin Densities. 1 2 1 O 0.973141 0.012956 2 H 0.012956 0.000948 Mulliken charges and spin densities: 1 2 1 O -0.255902 0.986097 2 H 0.255902 0.013903 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): = 15.1294 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.7923 Tot= 1.7923 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3243 YY= -6.5430 ZZ= -4.4141 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1029 YY= -1.1159 ZZ= 1.0130 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.0966 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1683 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2548 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3.4790 YYYY= -5.0096 ZZZZ= -4.8533 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.4147 XXZZ= -1.6549 YYZZ= -1.9351 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.336925730687D+00 E-N=-1.880361344272D+02 KE= 7.537317119178D+01 Symmetry A1 KE= 6.816106295102D+01 Symmetry A2 KE= 2.988052651475D-36 Symmetry B1 KE= 2.494619337918D+00 Symmetry B2 KE= 4.717488902840D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.629503 29.207103 2 O -1.371317 2.778406 3 O -0.674001 2.095022 4 O -0.640622 2.358744 5 O -0.551952 2.494619 6 V 0.142559 0.585680 7 V 0.545655 1.357014 8 V 0.689682 1.464593 9 V 0.718606 1.769844 10 V 0.764197 1.904732 11 V 0.863601 1.099801 12 V 0.881017 1.098347 13 V 1.082256 2.472232 14 V 1.484586 2.670664 15 V 1.674994 2.230050 16 V 1.676498 2.229709 17 V 1.994650 2.569734 18 V 2.037395 2.571180 19 V 2.137831 2.872873 20 V 2.769692 4.199628 21 V 3.474414 3.841983 22 V 3.474463 3.842184 23 V 3.713547 5.775571 24 V 3.745602 5.694430 25 V 3.960564 6.311158 26 V 3.994061 6.312613 27 V 4.035154 5.862586 28 V 4.388469 6.490948 29 V 4.435428 6.569923 30 V 4.731439 7.729402 31 V 5.067913 8.344156 32 V 5.514674 6.425734 33 V 5.514727 6.426082 34 V 5.779128 6.703989 35 V 5.779429 6.707720 36 V 6.659785 9.286622 37 V 6.660845 9.285511 38 V 6.766928 9.168042 39 V 6.828201 9.158760 40 V 6.843521 11.295628 41 V 7.006711 8.331719 42 V 7.056827 8.342359 43 V 7.490259 10.267787 44 V 10.752337 26.294955 Total kinetic energy from orbitals= 7.786779052970D+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 3.805957 -1.909198 -1.896759 2 Atom -0.029595 -0.118303 0.147898 -------------------------------------------------------- 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 -1.9092 138.148 49.295 46.081 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 3.8060 -275.396 -98.268 -91.862 1.0000 0.0000 0.0000 Baa -0.1183 -63.121 -22.523 -21.055 0.0000 1.0000 0.0000 2 H(1) Bbb -0.0296 -15.790 -5.634 -5.267 1.0000 0.0000 0.0000 Bcc 0.1479 78.911 28.157 26.322 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 27 04:53:36 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\H1O1(2)\LOOS\27-Mar-2019\ 0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,2\O\H,1,0.97613331\\Ve rsion=ES64L-G09RevD.01\HF=-75.414184\MP2=-75.6192146\MP3=-75.6312141\P UHF=-75.414184\PMP2-0=-75.6192146\MP4SDQ=-75.6322603\CCSD=-75.6324862\ CCSD(T)=-75.6376599\RMSD=2.786e-09\PG=C*V [C*(H1O1)]\\@ KNIGHT- SIRE, I'VE JUST RETURNED FROM THE FRONT KING- HOW GOES THE BATTLE KNIGHT- THE SITUATION IS QUITE FLUID KING- WHAT DOES *THAT* MEAN KNIGHT- WE'RE UP THE CREEK THE WIZARD OF ID Job cpu time: 0 days 0 hours 0 minutes 24.2 seconds. File lengths (MBytes): RWF= 88 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 04:53:36 2019.