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/42958/Gau-111379.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 111380. 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 4-Apr-2019 ****************************************** %nproc=24 Will use up to 24 processors via shared memory. %mem=100GB ----------------------------------------- #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint ----------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,7=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 Thu Apr 4 19:21:12 2019, MaxMem= 13421772800 cpu: 1.9 (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 Thu Apr 4 19:21:12 2019, MaxMem= 13421772800 cpu: 1.1 (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 Thu Apr 4 19:21:12 2019, MaxMem= 13421772800 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 2 primitive shells out of 32 were deleted. AO basis set (Overlap normalization): Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.204958291676 0.1172000000D+05 0.7118644339D-03 0.1759000000D+04 0.5485201992D-02 0.4008000000D+03 0.2790992963D-01 0.1137000000D+03 0.1051332075D+00 0.3703000000D+02 0.2840024898D+00 0.1327000000D+02 0.4516739459D+00 0.5025000000D+01 0.2732081255D+00 Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.204958291676 0.1172000000D+05 0.7690300460D-05 0.4008000000D+03 0.3134845790D-03 0.1137000000D+03 -0.2966148530D-02 0.3703000000D+02 -0.1087535430D-01 0.1327000000D+02 -0.1207538168D+00 0.5025000000D+01 -0.1062752639D+00 0.1013000000D+01 0.1095975478D+01 Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.204958291676 0.3023000000D+00 0.1000000000D+01 Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.204958291676 0.7896000000D-01 0.1000000000D+01 Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.204958291676 0.1770000000D+02 0.6267916628D-01 0.3854000000D+01 0.3335365659D+00 0.1046000000D+01 0.7412396416D+00 Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.204958291676 0.2753000000D+00 0.1000000000D+01 Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.204958291676 0.6856000000D-01 0.1000000000D+01 Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.204958291676 0.1185000000D+01 0.1000000000D+01 Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.204958291676 0.3320000000D+00 0.1000000000D+01 Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 0.000000000000 -1.639666333411 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H2 Shell 11 S 1 bf 25 - 25 0.000000000000 0.000000000000 -1.639666333411 0.1220000000D+00 0.1000000000D+01 Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -1.639666333411 0.2974000000D-01 0.1000000000D+01 Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 0.000000000000 -1.639666333411 0.7270000000D+00 0.1000000000D+01 Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 0.000000000000 -1.639666333411 0.1410000000D+00 0.1000000000D+01 There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 54 primitive gaussians, 34 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 Thu Apr 4 19:21:12 2019, MaxMem= 13421772800 cpu: 1.0 (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= 32 RedAO= T EigKep= 6.92D-03 NBF= 16 2 7 7 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7 Leave Link 302 at Thu Apr 4 19:21:12 2019, MaxMem= 13421772800 cpu: 3.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 4 19:21:12 2019, MaxMem= 13421772800 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+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= -75.3456470087154 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) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) Leave Link 401 at Thu Apr 4 19:21:12 2019, MaxMem= 13421772800 cpu: 3.4 (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=997226. IVT= 23142 IEndB= 23142 NGot= 13421772800 MDV= 13421670617 LenX= 13421670617 LenY= 13421669020 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= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -75.3853490188825 DIIS: error= 3.09D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -75.3853490188825 IErMin= 1 ErrMin= 3.09D-02 ErrMax= 3.09D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-02 BMatP= 3.06D-02 IDIUse=3 WtCom= 6.91D-01 WtEn= 3.09D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.210 Goal= None Shift= 0.000 GapD= 0.210 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.27D-03 MaxDP=5.37D-02 OVMax= 4.95D-02 Cycle 2 Pass 1 IDiag 1: E= -75.3920685067074 Delta-E= -0.006719487825 Rises=F Damp=T DIIS: error= 1.72D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -75.3920685067074 IErMin= 2 ErrMin= 1.72D-02 ErrMax= 1.72D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-03 BMatP= 3.06D-02 IDIUse=3 WtCom= 8.28D-01 WtEn= 1.72D-01 Coeff-Com: -0.624D+00 0.162D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.517D+00 0.152D+01 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.43D-03 MaxDP=1.86D-02 DE=-6.72D-03 OVMax= 2.92D-02 Cycle 3 Pass 1 IDiag 1: E= -75.3987576724712 Delta-E= -0.006689165764 Rises=F Damp=F DIIS: error= 3.55D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -75.3987576724712 IErMin= 3 ErrMin= 3.55D-03 ErrMax= 3.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-04 BMatP= 7.01D-03 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.55D-02 Coeff-Com: -0.184D+00 0.310D+00 0.874D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.177D+00 0.299D+00 0.879D+00 Gap= 0.202 Goal= None Shift= 0.000 RMSDP=8.71D-04 MaxDP=2.03D-02 DE=-6.69D-03 OVMax= 2.13D-02 Cycle 4 Pass 1 IDiag 1: E= -75.3990729807376 Delta-E= -0.000315308266 Rises=F Damp=F DIIS: error= 7.44D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -75.3990729807376 IErMin= 4 ErrMin= 7.44D-04 ErrMax= 7.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-05 BMatP= 2.96D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.44D-03 Coeff-Com: -0.474D-01 0.699D-01 0.186D+00 0.792D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.470D-01 0.694D-01 0.184D+00 0.793D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.76D-04 MaxDP=6.27D-03 DE=-3.15D-04 OVMax= 6.29D-03 Cycle 5 Pass 1 IDiag 1: E= -75.3990948947108 Delta-E= -0.000021913973 Rises=F Damp=F DIIS: error= 4.18D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -75.3990948947108 IErMin= 5 ErrMin= 4.18D-04 ErrMax= 4.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-06 BMatP= 1.81D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.18D-03 Coeff-Com: 0.286D-01-0.509D-01-0.117D+00 0.109D+00 0.103D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.236D-01 0.976D+00 Coeff: 0.285D-01-0.507D-01-0.117D+00 0.109D+00 0.103D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.98D-05 MaxDP=2.13D-03 DE=-2.19D-05 OVMax= 2.53D-03 Cycle 6 Pass 1 IDiag 1: E= -75.3990993538079 Delta-E= -0.000004459097 Rises=F Damp=F DIIS: error= 9.01D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -75.3990993538079 IErMin= 6 ErrMin= 9.01D-05 ErrMax= 9.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-07 BMatP= 2.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.361D-02-0.632D-02 0.216D-02-0.610D-01 0.541D-01 0.101D+01 Coeff: 0.361D-02-0.632D-02 0.216D-02-0.610D-01 0.541D-01 0.101D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.01D-05 MaxDP=3.48D-04 DE=-4.46D-06 OVMax= 5.01D-04 Cycle 7 Pass 1 IDiag 1: E= -75.3990996745390 Delta-E= -0.000000320731 Rises=F Damp=F DIIS: error= 2.98D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -75.3990996745390 IErMin= 7 ErrMin= 2.98D-05 ErrMax= 2.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 1.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.986D-03 0.177D-02 0.820D-02-0.167D-01-0.749D-01 0.255D-01 Coeff-Com: 0.106D+01 Coeff: -0.986D-03 0.177D-02 0.820D-02-0.167D-01-0.749D-01 0.255D-01 Coeff: 0.106D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.15D-06 MaxDP=9.18D-05 DE=-3.21D-07 OVMax= 9.13D-05 Cycle 8 Pass 1 IDiag 1: E= -75.3990996980087 Delta-E= -0.000000023470 Rises=F Damp=F DIIS: error= 4.59D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -75.3990996980087 IErMin= 8 ErrMin= 4.59D-06 ErrMax= 4.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-10 BMatP= 1.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.306D-03 0.576D-03-0.118D-02 0.506D-02-0.156D-02-0.587D-01 Coeff-Com: -0.661D-01 0.112D+01 Coeff: -0.306D-03 0.576D-03-0.118D-02 0.506D-02-0.156D-02-0.587D-01 Coeff: -0.661D-01 0.112D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=1.92D-05 DE=-2.35D-08 OVMax= 1.84D-05 Cycle 9 Pass 1 IDiag 1: E= -75.3990996992932 Delta-E= -0.000000001284 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -75.3990996992932 IErMin= 9 ErrMin= 1.39D-06 ErrMax= 1.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-11 BMatP= 7.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.389D-04 0.795D-04-0.146D-03 0.471D-03 0.102D-02 0.833D-02 Coeff-Com: -0.512D-01-0.342D-01 0.108D+01 Coeff: -0.389D-04 0.795D-04-0.146D-03 0.471D-03 0.102D-02 0.833D-02 Coeff: -0.512D-01-0.342D-01 0.108D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=2.63D-07 MaxDP=4.89D-06 DE=-1.28D-09 OVMax= 5.24D-06 Cycle 10 Pass 1 IDiag 1: E= -75.3990996993518 Delta-E= -0.000000000059 Rises=F Damp=F DIIS: error= 2.11D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -75.3990996993518 IErMin=10 ErrMin= 2.11D-07 ErrMax= 2.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-12 BMatP= 4.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-04 0.191D-04 0.128D-03-0.268D-03-0.761D-03 0.168D-02 Coeff-Com: 0.980D-02-0.299D-01-0.172D+00 0.119D+01 Coeff: -0.116D-04 0.191D-04 0.128D-03-0.268D-03-0.761D-03 0.168D-02 Coeff: 0.980D-02-0.299D-01-0.172D+00 0.119D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=5.07D-08 MaxDP=5.48D-07 DE=-5.86D-11 OVMax= 6.81D-07 Cycle 11 Pass 1 IDiag 1: E= -75.3990996993537 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 4.20D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -75.3990996993537 IErMin=11 ErrMin= 4.20D-08 ErrMax= 4.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-14 BMatP= 1.34D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-05-0.337D-05-0.100D-04 0.575D-05 0.515D-04 0.413D-04 Coeff-Com: 0.704D-04-0.111D-03-0.105D-01-0.685D-01 0.108D+01 Coeff: 0.191D-05-0.337D-05-0.100D-04 0.575D-05 0.515D-04 0.413D-04 Coeff: 0.704D-04-0.111D-03-0.105D-01-0.685D-01 0.108D+01 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=9.92D-09 MaxDP=1.83D-07 DE=-1.89D-12 OVMax= 2.11D-07 SCF Done: E(ROHF) = -75.3990996994 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0013 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 7.529929176503D+01 PE=-1.878455429326D+02 EE= 3.281022573750D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Thu Apr 4 19:21:13 2019, MaxMem= 13421772800 cpu: 7.9 (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= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 5.65D-05 Largest core mixing into a valence orbital is 1.53D-05 Largest valence mixing into a core orbital is 7.53D-05 Largest core mixing into a valence orbital is 3.08D-05 Range of M.O.s used for correlation: 2 32 NBasis= 32 NAE= 5 NBE= 4 NFC= 1 NFV= 0 NROrb= 31 NOA= 4 NOB= 3 NVA= 27 NVB= 28 Singles contribution to E2= -0.2933631261D-02 Leave Link 801 at Thu Apr 4 19:21:13 2019, MaxMem= 13421772800 cpu: 3.4 (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= 13421588512 LASXX= 13853 LTotXX= 13853 LenRXX= 13853 LTotAB= 15942 MaxLAS= 73780 LenRXY= 73780 NonZer= 79360 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 808529 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= 13421588512 LASXX= 10787 LTotXX= 10787 LenRXX= 55335 LTotAB= 9448 MaxLAS= 55335 LenRXY= 9448 NonZer= 59520 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 785679 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 = 0.7080397936D-02 E2= -0.2708541076D-01 alpha-beta T2 = 0.3194627426D-01 E2= -0.1237397860D+00 beta-beta T2 = 0.3461046673D-02 E2= -0.1283087985D-01 ANorm= 0.1021567770D+01 E2 = -0.1665897078D+00 EUMP2 = -0.75565689407192D+02 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.75399099699D+02 E(PMP2)= -0.75565689407D+02 Leave Link 804 at Thu Apr 4 19:21:13 2019, MaxMem= 13421772800 cpu: 3.4 (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=963130. 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= 528 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)= 0.14579872D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.6081523D-02 conv= 1.00D-05. RLE energy= -0.1644378112 E3= -0.12402204D-01 EROMP3= -0.75578091611D+02 E4(SDQ)= -0.20390013D-02 ROMP4(SDQ)= -0.75580130612D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.16440858 E(Corr)= -75.563508284 NORM(A)= 0.10209057D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.2086262D-01 conv= 1.00D-05. RLE energy= -0.1663959320 DE(Corr)= -0.17654503 E(CORR)= -75.575644730 Delta=-1.21D-02 NORM(A)= 0.10214004D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.0689437D-01 conv= 1.00D-05. RLE energy= -0.1704144186 DE(Corr)= -0.17710092 E(CORR)= -75.576200621 Delta=-5.56D-04 NORM(A)= 0.10227397D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 8.1190878D-02 conv= 1.00D-05. RLE energy= -0.1980527255 DE(Corr)= -0.17817288 E(CORR)= -75.577272576 Delta=-1.07D-03 NORM(A)= 0.10385056D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.2000042D-01 conv= 1.00D-05. RLE energy= -0.1795840312 DE(Corr)= -0.18629917 E(CORR)= -75.585398871 Delta=-8.13D-03 NORM(A)= 0.10268312D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.5015338D-02 conv= 1.00D-05. RLE energy= -0.1815477262 DE(Corr)= -0.18092619 E(CORR)= -75.580025888 Delta= 5.37D-03 NORM(A)= 0.10279338D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.0702889D-03 conv= 1.00D-05. RLE energy= -0.1815266343 DE(Corr)= -0.18153667 E(CORR)= -75.580636371 Delta=-6.10D-04 NORM(A)= 0.10279204D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 3.4779207D-04 conv= 1.00D-05. RLE energy= -0.1815243807 DE(Corr)= -0.18152756 E(CORR)= -75.580627263 Delta= 9.11D-06 NORM(A)= 0.10279142D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.2548895D-04 conv= 1.00D-05. RLE energy= -0.1815255576 DE(Corr)= -0.18152463 E(CORR)= -75.580624329 Delta= 2.93D-06 NORM(A)= 0.10279148D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 5.3063370D-05 conv= 1.00D-05. RLE energy= -0.1815258815 DE(Corr)= -0.18152566 E(CORR)= -75.580625364 Delta=-1.03D-06 NORM(A)= 0.10279147D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 2.0347428D-05 conv= 1.00D-05. RLE energy= -0.1815258379 DE(Corr)= -0.18152569 E(CORR)= -75.580625392 Delta=-2.75D-08 NORM(A)= 0.10279148D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 7.3682226D-06 conv= 1.00D-05. RLE energy= -0.1815258351 DE(Corr)= -0.18152583 E(CORR)= -75.580625533 Delta=-1.41D-07 NORM(A)= 0.10279149D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 3.4038004D-06 conv= 1.00D-05. RLE energy= -0.1815258474 DE(Corr)= -0.18152583 E(CORR)= -75.580625529 Delta= 3.78D-09 NORM(A)= 0.10279149D+01 CI/CC converged in 13 iterations to DelEn= 3.78D-09 Conv= 1.00D-07 ErrA1= 3.40D-06 Conv= 1.00D-05 Largest amplitude= 3.86D-02 Time for triples= 481.25 seconds. T4(CCSD)= -0.36948261D-02 T5(CCSD)= 0.28074755D-03 CCSD(T)= -0.75584039607D+02 Discarding MO integrals. Leave Link 913 at Thu Apr 4 19:21:41 2019, MaxMem= 13421772800 cpu: 646.9 (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) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) Unable to determine electronic state: partially filled degenerate orbitals. Alpha occ. eigenvalues -- -20.64916 -1.38059 -0.68083 -0.64663 -0.55588 Alpha virt. eigenvalues -- 0.03555 0.17880 0.18572 0.19862 0.22464 Alpha virt. eigenvalues -- 0.31473 0.38507 0.39491 0.62576 0.83529 Alpha virt. eigenvalues -- 0.95570 0.95675 1.08640 1.11506 1.31755 Alpha virt. eigenvalues -- 1.33003 1.38948 1.65978 2.00732 2.02438 Alpha virt. eigenvalues -- 2.48356 2.75840 3.48749 3.48826 3.59515 Alpha virt. eigenvalues -- 3.65384 4.08855 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.64916 -1.38059 -0.68083 -0.64663 -0.55588 1 1 O 1S 0.99733 -0.21492 -0.06627 0.00000 0.00000 2 2S 0.01560 0.47159 0.15046 0.00000 0.00000 3 3S -0.00697 0.45650 0.29178 0.00000 0.00000 4 4S -0.00325 0.04441 0.06105 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.64966 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.68001 7 5PZ -0.00147 -0.08287 0.53019 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.45188 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.44187 10 6PZ 0.00196 0.00275 0.27037 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.06284 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.03630 13 7PZ 0.00101 -0.01280 0.02587 0.00000 0.00000 14 8D 0 0.00021 0.00985 -0.02130 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 -0.01189 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01234 17 8D+2 0.00026 0.00040 -0.00029 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.00037 -0.01994 0.00955 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 -0.01640 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.02008 22 9D+2 0.00002 0.00317 0.00083 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.00064 0.23357 -0.38398 0.00000 0.00000 25 2S 0.00579 -0.03657 -0.08799 0.00000 0.00000 26 3S 0.00040 -0.00238 -0.00515 0.00000 0.00000 27 4PX 0.00000 0.00000 0.00000 0.02586 0.00000 28 4PY 0.00000 0.00000 0.00000 0.00000 0.01958 29 4PZ -0.00043 0.04553 -0.04565 0.00000 0.00000 30 5PX 0.00000 0.00000 0.00000 0.01540 0.00000 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00160 32 5PZ 0.00247 -0.01505 0.00819 0.00000 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.03555 0.17880 0.18572 0.19862 0.22464 1 1 O 1S 0.02403 0.00034 0.00000 0.00000 0.06192 2 2S -0.05433 -0.06758 0.00000 0.00000 -0.15250 3 3S -0.16415 0.37013 0.00000 0.00000 -0.23397 4 4S -1.28395 2.87385 0.00000 0.00000 2.55194 5 5PX 0.00000 0.00000 0.00000 -0.17654 0.00000 6 5PY 0.00000 0.00000 -0.15168 0.00000 0.00000 7 5PZ 0.06344 0.19004 0.00000 0.00000 0.10229 8 6PX 0.00000 0.00000 0.00000 -0.31770 0.00000 9 6PY 0.00000 0.00000 -0.30199 0.00000 0.00000 10 6PZ 0.14766 0.00447 0.00000 0.00000 -0.18724 11 7PX 0.00000 0.00000 0.00000 1.27206 0.00000 12 7PY 0.00000 0.00000 1.27005 0.00000 0.00000 13 7PZ 0.32414 -1.89539 0.00000 0.00000 0.24322 14 8D 0 -0.00119 -0.00917 0.00000 0.00000 0.01141 15 8D+1 0.00000 0.00000 0.00000 0.01317 0.00000 16 8D-1 0.00000 0.00000 0.01251 0.00000 0.00000 17 8D+2 0.00112 0.00034 0.00000 0.00000 0.00287 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.01430 0.06628 0.00000 0.00000 0.00969 20 9D+1 0.00000 0.00000 0.00000 -0.04262 0.00000 21 9D-1 0.00000 0.00000 -0.04242 0.00000 0.00000 22 9D+2 -0.00159 -0.00089 0.00000 0.00000 -0.00476 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.02666 -0.02714 0.00000 0.00000 0.07330 25 2S 0.67746 -2.32523 0.00000 0.00000 -0.63222 26 3S 1.57673 -1.09350 0.00000 0.00000 -1.20890 27 4PX 0.00000 0.00000 0.00000 0.00957 0.00000 28 4PY 0.00000 0.00000 0.01018 0.00000 0.00000 29 4PZ -0.00534 -0.04940 0.00000 0.00000 -0.03056 30 5PX 0.00000 0.00000 0.00000 -0.24594 0.00000 31 5PY 0.00000 0.00000 -0.23804 0.00000 0.00000 32 5PZ 0.18402 -0.72196 0.00000 0.00000 -0.92327 11 12 13 14 15 V V V V V Eigenvalues -- 0.31473 0.38507 0.39491 0.62576 0.83529 1 1 O 1S 0.01759 0.00000 0.00000 0.09445 -0.00011 2 2S -0.03267 0.00000 0.00000 -0.01215 0.15737 3 3S -0.13600 0.00000 0.00000 -2.31914 -0.83101 4 4S 4.12013 0.00000 0.00000 -5.45249 -3.37171 5 5PX 0.00000 0.00000 -0.10117 0.00000 0.00000 6 5PY 0.00000 -0.08828 0.00000 0.00000 0.00000 7 5PZ -0.18246 0.00000 0.00000 0.26782 -0.16607 8 6PX 0.00000 0.00000 -0.43268 0.00000 0.00000 9 6PY 0.00000 -0.42161 0.00000 0.00000 0.00000 10 6PZ -0.63627 0.00000 0.00000 0.96757 0.41175 11 7PX 0.00000 0.00000 -0.80304 0.00000 0.00000 12 7PY 0.00000 -0.80635 0.00000 0.00000 0.00000 13 7PZ -1.62175 0.00000 0.00000 1.33540 1.50628 14 8D 0 -0.00952 0.00000 0.00000 -0.01249 -0.05265 15 8D+1 0.00000 0.00000 -0.03159 0.00000 0.00000 16 8D-1 0.00000 -0.03103 0.00000 0.00000 0.00000 17 8D+2 0.00179 0.00000 0.00000 0.00399 0.00079 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.09069 0.00000 0.00000 0.03352 -0.68468 20 9D+1 0.00000 0.00000 0.10134 0.00000 0.00000 21 9D-1 0.00000 0.09675 0.00000 0.00000 0.00000 22 9D+2 -0.00775 0.00000 0.00000 -0.01560 -0.05259 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S -0.20491 0.00000 0.00000 0.21023 -0.69711 25 2S -3.76820 0.00000 0.00000 6.37687 4.64787 26 3S -0.71272 0.00000 0.00000 1.02941 0.31000 27 4PX 0.00000 0.00000 0.00483 0.00000 0.00000 28 4PY 0.00000 0.00375 0.00000 0.00000 0.00000 29 4PZ -0.05543 0.00000 0.00000 -0.00337 0.27939 30 5PX 0.00000 0.00000 1.63146 0.00000 0.00000 31 5PY 0.00000 1.63000 0.00000 0.00000 0.00000 32 5PZ 0.05217 0.00000 0.00000 2.97312 0.56742 16 17 18 19 20 V V V V V Eigenvalues -- 0.95570 0.95675 1.08640 1.11506 1.31755 1 1 O 1S 0.00000 0.00195 0.00000 0.00000 0.03521 2 2S 0.00000 0.02601 0.00000 0.00000 -0.05026 3 3S 0.00000 -0.12043 0.00000 0.00000 -1.27385 4 4S 0.00000 -0.23230 0.00000 0.00000 -2.96372 5 5PX 0.00000 0.00000 0.00000 -0.16452 0.00000 6 5PY 0.00000 0.00000 -0.16064 0.00000 0.00000 7 5PZ 0.00000 -0.00482 0.00000 0.00000 -0.66395 8 6PX 0.00000 0.00000 0.00000 0.02147 0.00000 9 6PY 0.00000 0.00000 0.02238 0.00000 0.00000 10 6PZ 0.00000 0.02853 0.00000 0.00000 1.55118 11 7PX 0.00000 0.00000 0.00000 -0.58396 0.00000 12 7PY 0.00000 0.00000 -0.58578 0.00000 0.00000 13 7PZ 0.00000 0.09284 0.00000 0.00000 0.50017 14 8D 0 0.00000 -0.00459 0.00000 0.00000 -0.08597 15 8D+1 0.00000 0.00000 0.00000 -0.01583 0.00000 16 8D-1 0.00000 0.00000 -0.01543 0.00000 0.00000 17 8D+2 0.00000 -0.02796 0.00000 0.00000 0.00192 18 8D-2 -0.02804 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 -0.01840 0.00000 0.00000 0.55922 20 9D+1 0.00000 0.00000 0.00000 1.15693 0.00000 21 9D-1 0.00000 0.00000 1.15953 0.00000 0.00000 22 9D+2 0.00000 1.01246 0.00000 0.00000 -0.00718 23 9D-2 1.01413 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.00000 -0.05323 0.00000 0.00000 -0.37397 25 2S 0.00000 0.34996 0.00000 0.00000 4.00062 26 3S 0.00000 0.02224 0.00000 0.00000 0.36552 27 4PX 0.00000 0.00000 0.00000 -0.05424 0.00000 28 4PY 0.00000 0.00000 -0.04854 0.00000 0.00000 29 4PZ 0.00000 0.01949 0.00000 0.00000 0.49946 30 5PX 0.00000 0.00000 0.00000 0.91340 0.00000 31 5PY 0.00000 0.00000 0.91650 0.00000 0.00000 32 5PZ 0.00000 0.08782 0.00000 0.00000 1.31767 21 22 23 24 25 V V V V V Eigenvalues -- 1.33003 1.38948 1.65978 2.00732 2.02438 1 1 O 1S 0.00000 0.00000 0.04785 0.00000 0.00000 2 2S 0.00000 0.00000 -0.88594 0.00000 0.00000 3 3S 0.00000 0.00000 1.10127 0.00000 0.00000 4 4S 0.00000 0.00000 -0.79467 0.00000 0.00000 5 5PX 0.00000 -0.96587 0.00000 0.00000 0.00087 6 5PY -0.95102 0.00000 0.00000 -0.00238 0.00000 7 5PZ 0.00000 0.00000 -0.45635 0.00000 0.00000 8 6PX 0.00000 1.43597 0.00000 0.00000 -0.51716 9 6PY 1.44966 0.00000 0.00000 -0.50589 0.00000 10 6PZ 0.00000 0.00000 1.32954 0.00000 0.00000 11 7PX 0.00000 -0.18884 0.00000 0.00000 0.12272 12 7PY -0.18818 0.00000 0.00000 0.12305 0.00000 13 7PZ 0.00000 0.00000 -0.05641 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.07965 0.00000 0.00000 15 8D+1 0.00000 0.00071 0.00000 0.00000 -0.07114 16 8D-1 0.00065 0.00000 0.00000 -0.07195 0.00000 17 8D+2 0.00000 0.00000 0.00287 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 -1.06955 0.00000 0.00000 20 9D+1 0.00000 -0.32707 0.00000 0.00000 0.78019 21 9D-1 -0.33335 0.00000 0.00000 0.77374 0.00000 22 9D+2 0.00000 0.00000 0.01346 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.00000 0.00000 1.47564 0.00000 0.00000 25 2S 0.00000 0.00000 -0.37192 0.00000 0.00000 26 3S 0.00000 0.00000 0.26764 0.00000 0.00000 27 4PX 0.00000 0.00904 0.00000 0.00000 1.35601 28 4PY 0.00007 0.00000 0.00000 1.35625 0.00000 29 4PZ 0.00000 0.00000 -0.16052 0.00000 0.00000 30 5PX 0.00000 -0.56113 0.00000 0.00000 -0.13566 31 5PY -0.56117 0.00000 0.00000 -0.14093 0.00000 32 5PZ 0.00000 0.00000 -0.33562 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 2.48356 2.75840 3.48749 3.48826 3.59515 1 1 O 1S -0.00928 0.08330 -0.00360 0.00000 0.00000 2 2S 1.43565 1.37820 -0.01735 0.00000 0.00000 3 3S -2.08871 -4.58731 0.12065 0.00000 0.00000 4 4S -1.45694 -3.34263 0.07670 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 -0.02945 7 5PZ -0.71507 0.16621 -0.01398 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.11340 10 6PZ 0.76475 2.69011 -0.07917 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.22490 13 7PZ 0.28541 1.03562 -0.01847 0.00000 0.00000 14 8D 0 -0.03093 0.34851 0.03276 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 1.19864 17 8D+2 -0.00716 0.01281 1.16503 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 1.16563 0.00000 19 9D 0 -0.05255 -1.39064 0.01752 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 -0.68761 22 9D+2 0.00051 -0.00852 -0.57507 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 -0.57535 0.00000 24 2 H 1S 0.03762 2.46977 -0.08249 0.00000 0.00000 25 2S 2.14562 4.90337 -0.11755 0.00000 0.00000 26 3S 0.27338 0.39617 -0.00851 0.00000 0.00000 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PY 0.00000 0.00000 0.00000 0.00000 0.15773 29 4PZ -0.96426 1.11955 -0.05215 0.00000 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PY 0.00000 0.00000 0.00000 0.00000 -0.43595 32 5PZ 1.27492 1.43197 -0.03868 0.00000 0.00000 31 32 V V Eigenvalues -- 3.65384 4.08855 1 1 O 1S 0.00000 -0.06206 2 2S 0.00000 -0.48953 3 3S 0.00000 2.66233 4 4S 0.00000 1.33974 5 5PX -0.02988 0.00000 6 5PY 0.00000 0.00000 7 5PZ 0.00000 -0.31430 8 6PX 0.11279 0.00000 9 6PY 0.00000 0.00000 10 6PZ 0.00000 -1.61591 11 7PX 0.22387 0.00000 12 7PY 0.00000 0.00000 13 7PZ 0.00000 -0.23868 14 8D 0 0.00000 1.27029 15 8D+1 1.19867 0.00000 16 8D-1 0.00000 0.00000 17 8D+2 0.00000 -0.03383 18 8D-2 0.00000 0.00000 19 9D 0 0.00000 0.03768 20 9D+1 -0.68713 0.00000 21 9D-1 0.00000 0.00000 22 9D+2 0.00000 0.01714 23 9D-2 0.00000 0.00000 24 2 H 1S 0.00000 -1.75517 25 2S 0.00000 -2.13281 26 3S 0.00000 -0.14626 27 4PX 0.15679 0.00000 28 4PY 0.00000 0.00000 29 4PZ 0.00000 -1.16886 30 5PX -0.43410 0.00000 31 5PY 0.00000 0.00000 32 5PZ 0.00000 -0.79894 Alpha Density Matrix: 1 2 3 4 5 1 1 O 1S 1.04525 2 2S -0.09577 0.24528 3 3S -0.12440 0.25907 0.29358 4 4S -0.01683 0.03008 0.03811 0.00571 5 5PX 0.00000 0.00000 0.00000 0.00000 0.42206 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ -0.01879 0.04067 0.11688 0.02869 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.29357 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ -0.01655 0.04201 0.08013 0.01662 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.04082 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00205 -0.00213 0.00170 0.00101 0.00000 14 8D 0 -0.00050 0.00145 -0.00172 -0.00086 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00773 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00019 0.00015 0.00010 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00329 -0.00797 -0.00631 -0.00030 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01066 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 -0.00072 0.00162 0.00169 0.00019 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S -0.02412 0.05239 -0.00542 -0.01307 0.00000 25 2S 0.01946 -0.03039 -0.04241 -0.00701 0.00000 26 3S 0.00125 -0.00189 -0.00259 -0.00042 0.00000 27 4PX 0.00000 0.00000 0.00000 0.00000 0.01680 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4PZ -0.00719 0.01459 0.00747 -0.00076 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 0.01001 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 5PZ 0.00516 -0.00583 -0.00450 -0.00018 0.00000 6 7 8 9 10 6 5PY 0.46241 7 5PZ 0.00000 0.28797 8 6PX 0.00000 0.00000 0.20420 9 6PY 0.30048 0.00000 0.00000 0.19525 10 6PZ 0.00000 0.14312 0.00000 0.00000 0.07311 11 7PX 0.00000 0.00000 0.02840 0.00000 0.00000 12 7PY 0.02468 0.00000 0.00000 0.01604 0.00000 13 7PZ 0.00000 0.01478 0.00000 0.00000 0.00696 14 8D 0 0.00000 -0.01211 0.00000 0.00000 -0.00573 15 8D+1 0.00000 0.00000 -0.00537 0.00000 0.00000 16 8D-1 -0.00839 0.00000 0.00000 -0.00545 0.00000 17 8D+2 0.00000 -0.00019 0.00000 0.00000 -0.00008 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00672 0.00000 0.00000 0.00253 20 9D+1 0.00000 0.00000 -0.00741 0.00000 0.00000 21 9D-1 -0.01365 0.00000 0.00000 -0.00887 0.00000 22 9D+2 0.00000 0.00018 0.00000 0.00000 0.00023 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.00000 -0.22294 0.00000 0.00000 -0.10317 25 2S 0.00000 -0.04363 0.00000 0.00000 -0.02388 26 3S 0.00000 -0.00254 0.00000 0.00000 -0.00140 27 4PX 0.00000 0.00000 0.01169 0.00000 0.00000 28 4PY 0.01331 0.00000 0.00000 0.00865 0.00000 29 4PZ 0.00000 -0.02797 0.00000 0.00000 -0.01222 30 5PX 0.00000 0.00000 0.00696 0.00000 0.00000 31 5PY 0.00109 0.00000 0.00000 0.00071 0.00000 32 5PZ 0.00000 0.00559 0.00000 0.00000 0.00218 11 12 13 14 15 11 7PX 0.00395 12 7PY 0.00000 0.00132 13 7PZ 0.00000 0.00000 0.00083 14 8D 0 0.00000 0.00000 -0.00068 0.00055 15 8D+1 -0.00075 0.00000 0.00000 0.00000 0.00014 16 8D-1 0.00000 -0.00045 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 -0.00001 0.00001 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00050 -0.00040 0.00000 20 9D+1 -0.00103 0.00000 0.00000 0.00000 0.00020 21 9D-1 0.00000 -0.00073 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 -0.00002 0.00001 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.00000 0.00000 -0.01292 0.01048 0.00000 25 2S 0.00000 0.00000 -0.00180 0.00152 0.00000 26 3S 0.00000 0.00000 -0.00010 0.00009 0.00000 27 4PX 0.00163 0.00000 0.00000 0.00000 -0.00031 28 4PY 0.00000 0.00071 0.00000 0.00000 0.00000 29 4PZ 0.00000 0.00000 -0.00176 0.00142 0.00000 30 5PX 0.00097 0.00000 0.00000 0.00000 -0.00018 31 5PY 0.00000 0.00006 0.00000 0.00000 0.00000 32 5PZ 0.00000 0.00000 0.00041 -0.00032 0.00000 16 17 18 19 20 16 8D-1 0.00015 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 19 9D 0 0.00000 -0.00001 0.00000 0.00049 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00027 21 9D-1 0.00025 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 -0.00006 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.00000 0.00021 0.00000 -0.00832 0.00000 25 2S 0.00000 0.00001 0.00000 -0.00011 0.00000 26 3S 0.00000 0.00000 0.00000 0.00000 0.00000 27 4PX 0.00000 0.00000 0.00000 0.00000 -0.00042 28 4PY -0.00024 0.00000 0.00000 0.00000 0.00000 29 4PZ 0.00000 0.00003 0.00000 -0.00134 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 -0.00025 31 5PY -0.00002 0.00000 0.00000 0.00000 0.00000 32 5PZ 0.00000 -0.00001 0.00000 0.00038 0.00000 21 22 23 24 25 21 9D-1 0.00040 22 9D+2 0.00000 0.00001 23 9D-2 0.00000 0.00000 0.00000 24 2 H 1S 0.00000 0.00042 0.00000 0.20200 25 2S 0.00000 -0.00019 0.00000 0.02525 0.00911 26 3S 0.00000 -0.00001 0.00000 0.00142 0.00054 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PY -0.00039 0.00000 0.00000 0.00000 0.00000 29 4PZ 0.00000 0.00011 0.00000 0.02816 0.00235 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PY -0.00003 0.00000 0.00000 0.00000 0.00000 32 5PZ 0.00000 -0.00004 0.00000 -0.00666 -0.00016 26 27 28 29 30 26 3S 0.00003 27 4PX 0.00000 0.00067 28 4PY 0.00000 0.00000 0.00038 29 4PZ 0.00013 0.00000 0.00000 0.00416 30 5PX 0.00000 0.00040 0.00000 0.00000 0.00024 31 5PY 0.00000 0.00000 0.00003 0.00000 0.00000 32 5PZ -0.00001 0.00000 0.00000 -0.00106 0.00000 31 32 31 5PY 0.00000 32 5PZ 0.00000 0.00030 Beta Density Matrix: 1 2 3 4 5 1 1 O 1S 1.04525 2 2S -0.09577 0.24528 3 3S -0.12440 0.25907 0.29358 4 4S -0.01683 0.03008 0.03811 0.00571 5 5PX 0.00000 0.00000 0.00000 0.00000 0.42206 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ -0.01879 0.04067 0.11688 0.02869 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.29357 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ -0.01655 0.04201 0.08013 0.01662 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.04082 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00205 -0.00213 0.00170 0.00101 0.00000 14 8D 0 -0.00050 0.00145 -0.00172 -0.00086 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00773 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00019 0.00015 0.00010 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00329 -0.00797 -0.00631 -0.00030 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01066 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 -0.00072 0.00162 0.00169 0.00019 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S -0.02412 0.05239 -0.00542 -0.01307 0.00000 25 2S 0.01946 -0.03039 -0.04241 -0.00701 0.00000 26 3S 0.00125 -0.00189 -0.00259 -0.00042 0.00000 27 4PX 0.00000 0.00000 0.00000 0.00000 0.01680 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4PZ -0.00719 0.01459 0.00747 -0.00076 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 0.01001 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 5PZ 0.00516 -0.00583 -0.00450 -0.00018 0.00000 6 7 8 9 10 6 5PY 0.00000 7 5PZ 0.00000 0.28797 8 6PX 0.00000 0.00000 0.20420 9 6PY 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.14312 0.00000 0.00000 0.07311 11 7PX 0.00000 0.00000 0.02840 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.01478 0.00000 0.00000 0.00696 14 8D 0 0.00000 -0.01211 0.00000 0.00000 -0.00573 15 8D+1 0.00000 0.00000 -0.00537 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 -0.00019 0.00000 0.00000 -0.00008 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00672 0.00000 0.00000 0.00253 20 9D+1 0.00000 0.00000 -0.00741 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00018 0.00000 0.00000 0.00023 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.00000 -0.22294 0.00000 0.00000 -0.10317 25 2S 0.00000 -0.04363 0.00000 0.00000 -0.02388 26 3S 0.00000 -0.00254 0.00000 0.00000 -0.00140 27 4PX 0.00000 0.00000 0.01169 0.00000 0.00000 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4PZ 0.00000 -0.02797 0.00000 0.00000 -0.01222 30 5PX 0.00000 0.00000 0.00696 0.00000 0.00000 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 5PZ 0.00000 0.00559 0.00000 0.00000 0.00218 11 12 13 14 15 11 7PX 0.00395 12 7PY 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00083 14 8D 0 0.00000 0.00000 -0.00068 0.00055 15 8D+1 -0.00075 0.00000 0.00000 0.00000 0.00014 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 -0.00001 0.00001 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00050 -0.00040 0.00000 20 9D+1 -0.00103 0.00000 0.00000 0.00000 0.00020 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 -0.00002 0.00001 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.00000 0.00000 -0.01292 0.01048 0.00000 25 2S 0.00000 0.00000 -0.00180 0.00152 0.00000 26 3S 0.00000 0.00000 -0.00010 0.00009 0.00000 27 4PX 0.00163 0.00000 0.00000 0.00000 -0.00031 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4PZ 0.00000 0.00000 -0.00176 0.00142 0.00000 30 5PX 0.00097 0.00000 0.00000 0.00000 -0.00018 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 5PZ 0.00000 0.00000 0.00041 -0.00032 0.00000 16 17 18 19 20 16 8D-1 0.00000 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 19 9D 0 0.00000 -0.00001 0.00000 0.00049 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00027 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 -0.00006 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.00000 0.00021 0.00000 -0.00832 0.00000 25 2S 0.00000 0.00001 0.00000 -0.00011 0.00000 26 3S 0.00000 0.00000 0.00000 0.00000 0.00000 27 4PX 0.00000 0.00000 0.00000 0.00000 -0.00042 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4PZ 0.00000 0.00003 0.00000 -0.00134 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 -0.00025 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 5PZ 0.00000 -0.00001 0.00000 0.00038 0.00000 21 22 23 24 25 21 9D-1 0.00000 22 9D+2 0.00000 0.00001 23 9D-2 0.00000 0.00000 0.00000 24 2 H 1S 0.00000 0.00042 0.00000 0.20200 25 2S 0.00000 -0.00019 0.00000 0.02525 0.00911 26 3S 0.00000 -0.00001 0.00000 0.00142 0.00054 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4PZ 0.00000 0.00011 0.00000 0.02816 0.00235 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 5PZ 0.00000 -0.00004 0.00000 -0.00666 -0.00016 26 27 28 29 30 26 3S 0.00003 27 4PX 0.00000 0.00067 28 4PY 0.00000 0.00000 0.00000 29 4PZ 0.00013 0.00000 0.00000 0.00416 30 5PX 0.00000 0.00040 0.00000 0.00000 0.00024 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 5PZ -0.00001 0.00000 0.00000 -0.00106 0.00000 31 32 31 5PY 0.00000 32 5PZ 0.00000 0.00030 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.09050 2 2S -0.04313 0.49055 3 3S -0.04573 0.41048 0.58715 4 4S -0.00236 0.02334 0.05561 0.01142 5 5PX 0.00000 0.00000 0.00000 0.00000 0.84411 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 0.29432 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 0.01067 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 2 H 1S -0.00227 0.03001 -0.00526 -0.01143 0.00000 25 2S 0.00249 -0.02128 -0.05434 -0.01150 0.00000 26 3S 0.00008 -0.00069 -0.00204 -0.00066 0.00000 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00621 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4PZ -0.00141 0.01275 0.00580 -0.00017 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00363 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 5PZ 0.00094 -0.00509 -0.00551 -0.00014 0.00000 6 7 8 9 10 6 5PY 0.46241 7 5PZ 0.00000 0.57595 8 6PX 0.00000 0.00000 0.40840 9 6PY 0.15062 0.00000 0.00000 0.19525 10 6PZ 0.00000 0.14348 0.00000 0.00000 0.14622 11 7PX 0.00000 0.00000 0.03242 0.00000 0.00000 12 7PY 0.00323 0.00000 0.00000 0.00916 0.00000 13 7PZ 0.00000 0.00386 0.00000 0.00000 0.00795 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 2 H 1S 0.00000 0.12199 0.00000 0.00000 0.12791 25 2S 0.00000 0.00931 0.00000 0.00000 0.01887 26 3S 0.00000 0.00007 0.00000 0.00000 0.00022 27 4PX 0.00000 0.00000 0.00892 0.00000 0.00000 28 4PY 0.00246 0.00000 0.00000 0.00330 0.00000 29 4PZ 0.00000 0.02122 0.00000 0.00000 0.00335 30 5PX 0.00000 0.00000 0.00883 0.00000 0.00000 31 5PY 0.00020 0.00000 0.00000 0.00045 0.00000 32 5PZ 0.00000 0.00030 0.00000 0.00000 0.00101 11 12 13 14 15 11 7PX 0.00790 12 7PY 0.00000 0.00132 13 7PZ 0.00000 0.00000 0.00167 14 8D 0 0.00000 0.00000 0.00000 0.00110 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00028 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 -0.00041 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00020 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 2 H 1S 0.00000 0.00000 0.00909 0.00474 0.00000 25 2S 0.00000 0.00000 0.00181 0.00007 0.00000 26 3S 0.00000 0.00000 0.00005 0.00000 0.00000 27 4PX 0.00062 0.00000 0.00000 0.00000 0.00019 28 4PY 0.00000 0.00014 0.00000 0.00000 0.00000 29 4PZ 0.00000 0.00000 -0.00039 0.00054 0.00000 30 5PX 0.00141 0.00000 0.00000 0.00000 0.00003 31 5PY 0.00000 0.00004 0.00000 0.00000 0.00000 32 5PZ 0.00000 0.00000 0.00041 0.00004 0.00000 16 17 18 19 20 16 8D-1 0.00015 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 0.00098 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00054 21 9D-1 0.00013 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 2 H 1S 0.00000 0.00000 0.00000 -0.00773 0.00000 25 2S 0.00000 0.00000 0.00000 -0.00003 0.00000 26 3S 0.00000 0.00000 0.00000 0.00000 0.00000 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00047 28 4PY 0.00007 0.00000 0.00000 0.00000 0.00000 29 4PZ 0.00000 0.00000 0.00000 0.00039 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00018 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 5PZ 0.00000 0.00000 0.00000 -0.00021 0.00000 21 22 23 24 25 21 9D-1 0.00040 22 9D+2 0.00000 0.00002 23 9D-2 0.00000 0.00000 0.00000 24 2 H 1S 0.00000 0.00000 0.00000 0.40400 25 2S 0.00000 0.00000 0.00000 0.03459 0.01823 26 3S 0.00000 0.00000 0.00000 0.00086 0.00077 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PY 0.00022 0.00000 0.00000 0.00000 0.00000 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PY 0.00001 0.00000 0.00000 0.00000 0.00000 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3S 0.00006 27 4PX 0.00000 0.00134 28 4PY 0.00000 0.00000 0.00038 29 4PZ 0.00000 0.00000 0.00000 0.00831 30 5PX 0.00000 0.00037 0.00000 0.00000 0.00047 31 5PY 0.00000 0.00000 0.00001 0.00000 0.00000 32 5PZ 0.00000 0.00000 0.00000 -0.00099 0.00000 31 32 31 5PY 0.00000 32 5PZ 0.00000 0.00060 Gross orbital populations: Total Alpha Beta Spin 1 1 O 1S 1.99910 0.99955 0.99955 0.00000 2 2S 0.89695 0.44847 0.44847 0.00000 3 3S 0.94616 0.47308 0.47308 0.00000 4 4S 0.06411 0.03205 0.03205 0.00000 5 5PX 1.15894 0.57947 0.57947 0.00000 6 5PY 0.61892 0.61892 0.00000 0.61892 7 5PZ 0.87619 0.43809 0.43809 0.00000 8 6PX 0.75288 0.37644 0.37644 0.00000 9 6PY 0.35878 0.35878 0.00000 0.35878 10 6PZ 0.44900 0.22450 0.22450 0.00000 11 7PX 0.05302 0.02651 0.02651 0.00000 12 7PY 0.01388 0.01388 0.00000 0.01388 13 7PZ 0.02444 0.01222 0.01222 0.00000 14 8D 0 0.00608 0.00304 0.00304 0.00000 15 8D+1 0.00070 0.00035 0.00035 0.00000 16 8D-1 0.00036 0.00036 0.00000 0.00036 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 -0.00701 -0.00350 -0.00350 0.00000 20 9D+1 0.00139 0.00070 0.00070 0.00000 21 9D-1 0.00076 0.00076 0.00000 0.00076 22 9D+2 0.00002 0.00001 0.00001 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.70651 0.35325 0.35325 0.00000 25 2S -0.00103 -0.00051 -0.00051 0.00000 26 3S -0.00127 -0.00063 -0.00063 0.00000 27 4PX 0.01812 0.00906 0.00906 0.00000 28 4PY 0.00659 0.00659 0.00000 0.00659 29 4PZ 0.04940 0.02470 0.02470 0.00000 30 5PX 0.01494 0.00747 0.00747 0.00000 31 5PY 0.00072 0.00072 0.00000 0.00072 32 5PZ -0.00866 -0.00433 -0.00433 0.00000 Condensed to atoms (all electrons): 1 2 1 O 7.933988 0.280690 2 H 0.280690 0.504632 Atomic-Atomic Spin Densities. 1 2 1 O 0.985797 0.006894 2 H 0.006894 0.000415 Mulliken charges and spin densities: 1 2 1 O -0.214678 0.992691 2 H 0.214678 0.007309 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): = 15.4827 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.7764 Tot= 1.7764 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.7772 YY= -5.4218 ZZ= -4.5576 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1917 YY= 0.1637 ZZ= 1.0279 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.0835 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2605 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1855 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.9202 YYYY= -3.8091 ZZZZ= -5.5119 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.6215 XXZZ= -2.1755 YYZZ= -1.7946 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.336925730687D+00 E-N=-1.878455428216D+02 KE= 7.529929176503D+01 Symmetry A1 KE= 6.815316698019D+01 Symmetry A2 KE= 9.438377409744D-37 Symmetry B1 KE= 4.656363671383D+00 Symmetry B2 KE= 2.489761113459D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.649163 29.211773 2 O -1.380585 2.790012 3 O -0.680835 2.074799 4 O -0.646633 2.328182 5 O -0.555883 2.489761 6 V 0.035548 0.112671 7 V 0.178801 0.380447 8 V 0.185718 0.318158 9 V 0.198621 0.365764 10 V 0.224636 0.566327 11 V 0.314734 0.593696 12 V 0.385073 0.507562 13 V 0.394909 0.521525 14 V 0.625755 1.380008 15 V 0.835289 1.479221 16 V 0.955705 1.145238 17 V 0.956747 1.146322 18 V 1.086405 1.391732 19 V 1.115059 1.398056 20 V 1.317548 2.711940 21 V 1.330033 3.623194 22 V 1.389482 3.718799 23 V 1.659780 3.154768 24 V 2.007315 2.387967 25 V 2.024379 2.385434 26 V 2.483562 4.855937 27 V 2.758398 3.963770 28 V 3.487491 4.768413 29 V 3.488263 4.767744 30 V 3.595154 4.903125 31 V 3.653841 4.903738 32 V 4.088551 5.615846 Total kinetic energy from orbitals= 7.778905287849D+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 -1.850746 3.697594 -1.846848 2 Atom -0.116896 -0.031033 0.147929 -------------------------------------------------------- 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 -1.8507 133.919 47.786 44.670 1.0000 0.0000 0.0000 1 O(17) Bbb -1.8468 133.637 47.685 44.576 0.0000 0.0000 1.0000 Bcc 3.6976 -267.555 -95.470 -89.247 0.0000 1.0000 0.0000 Baa -0.1169 -62.370 -22.255 -20.804 1.0000 0.0000 0.0000 2 H(1) Bbb -0.0310 -16.558 -5.908 -5.523 0.0000 1.0000 0.0000 Bcc 0.1479 78.928 28.163 26.328 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Apr 4 19:21:41 2019, MaxMem= 13421772800 cpu: 6.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\H1O1(2)\LOOS\04-Apr-2 019\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,2\O\H,1,0.9761 3331\\Version=ES64L-G09RevD.01\HF=-75.3990997\MP2=-75.5656894\MP3=-75. 5780916\PUHF=-75.3990997\PMP2-0=-75.5656894\MP4SDQ=-75.5801306\CCSD=-7 5.5806255\CCSD(T)=-75.5840396\RMSD=9.915e-09\PG=C*V [C*(H1O1)]\\@ GARBAGE IN, GARBAGE OUT Job cpu time: 0 days 0 hours 11 minutes 23.3 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 4 19:21:42 2019.