Entering Gaussian System, Link 0=g09 Input=CH3.inp Output=CH3.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41747/Gau-2633.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2634. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 27-Mar-2019 ****************************************** ------------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint ------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Wed Mar 27 13:21:56 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C H 1 CH H 1 CH 2 120. H 1 CH 2 120. 3 180. 0 Variables: CH 1.08131 NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 IAtWgt= 12 1 1 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Wed Mar 27 13:21:56 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.081308 3 1 0 0.936440 0.000000 -0.540654 4 1 0 -0.936440 0.000000 -0.540654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.081308 0.000000 3 H 1.081308 1.872881 0.000000 4 H 1.081308 1.872881 1.872881 0.000000 Stoichiometry CH3(2) Framework group D3H[O(C),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.081308 0.000000 3 1 0 0.936440 -0.540654 0.000000 4 1 0 -0.936440 -0.540654 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 285.9181841 285.9181841 142.9590920 Leave Link 202 at Wed Mar 27 13:21:57 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 2 primitive shells out of 37 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.6665000000D+04 0.6935163173D-03 0.1000000000D+04 0.5341502433D-02 0.2280000000D+03 0.2713667141D-01 0.6471000000D+02 0.1019923853D+00 0.2106000000D+02 0.2755086365D+00 0.7495000000D+01 0.4510864331D+00 0.2797000000D+01 0.2875657448D+00 Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.6665000000D+04 0.7733547404D-05 0.2280000000D+03 0.2780721367D-03 0.6471000000D+02 -0.2578756542D-02 0.2106000000D+02 -0.8950876838D-02 0.7495000000D+01 -0.1060588547D+00 0.2797000000D+01 -0.1315176856D+00 0.5215000000D+00 0.1099486598D+01 Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.1596000000D+00 0.1000000000D+01 Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000 0.9439000000D+01 0.5697925159D-01 0.2002000000D+01 0.3132072115D+00 0.5456000000D+00 0.7603767417D+00 Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 0.1517000000D+00 0.1000000000D+01 Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000 0.5500000000D+00 0.1000000000D+01 Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 2.043376419935 0.000000000000 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 2.043376419935 0.000000000000 0.1220000000D+00 0.1000000000D+01 Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 2.043376419935 0.000000000000 0.7270000000D+00 0.1000000000D+01 Atom H3 Shell 10 S 3 bf 20 - 20 1.769615889158 -1.021688209968 0.000000000000 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H3 Shell 11 S 1 bf 21 - 21 1.769615889158 -1.021688209968 0.000000000000 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 12 P 1 bf 22 - 24 1.769615889158 -1.021688209968 0.000000000000 0.7270000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 25 - 25 -1.769615889158 -1.021688209968 0.000000000000 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H4 Shell 14 S 1 bf 26 - 26 -1.769615889158 -1.021688209968 0.000000000000 0.1220000000D+00 0.1000000000D+01 Atom H4 Shell 15 P 1 bf 27 - 29 -1.769615889158 -1.021688209968 0.000000000000 0.7270000000D+00 0.1000000000D+01 There are 15 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 29 basis functions, 54 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 4 beta electrons nuclear repulsion energy 9.6565912257 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= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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 13:21:57 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 29 RedAO= T EigKep= 4.74D-02 NBF= 14 2 8 5 NBsUse= 29 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 8 5 Leave Link 302 at Wed Mar 27 13:21:57 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 13:21:57 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+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= -39.6237859263969 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') (A2") Virtual (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A2') (E') (E') (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') The electronic state of the initial guess is 2-A2". Leave Link 401 at Wed Mar 27 13:21:57 2019, MaxMem= 33554432 cpu: 0.2 (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=953029. IVT= 21868 IEndB= 21868 NGot= 33554432 MDV= 33478220 LenX= 33478220 LenY= 33476879 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= 435 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -39.5021310334727 DIIS: error= 4.74D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -39.5021310334727 IErMin= 1 ErrMin= 4.74D-02 ErrMax= 4.74D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-02 BMatP= 6.22D-02 IDIUse=3 WtCom= 5.26D-01 WtEn= 4.74D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.238 Goal= None Shift= 0.000 GapD= 0.238 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=8.67D-03 MaxDP=1.50D-01 OVMax= 1.25D-01 Cycle 2 Pass 1 IDiag 1: E= -39.5322914250872 Delta-E= -0.030160391614 Rises=F Damp=T DIIS: error= 1.54D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -39.5322914250872 IErMin= 2 ErrMin= 1.54D-02 ErrMax= 1.54D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.70D-03 BMatP= 6.22D-02 IDIUse=3 WtCom= 8.46D-01 WtEn= 1.54D-01 Coeff-Com: -0.415D+00 0.141D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.351D+00 0.135D+01 Gap= 0.271 Goal= None Shift= 0.000 RMSDP=2.26D-03 MaxDP=3.01D-02 DE=-3.02D-02 OVMax= 7.37D-02 Cycle 3 Pass 1 IDiag 1: E= -39.5594232293965 Delta-E= -0.027131804309 Rises=F Damp=F DIIS: error= 3.76D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -39.5594232293965 IErMin= 3 ErrMin= 3.76D-03 ErrMax= 3.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-04 BMatP= 8.70D-03 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.76D-02 Coeff-Com: -0.649D-01 0.802D-01 0.985D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.625D-01 0.772D-01 0.985D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=5.00D-04 MaxDP=1.11D-02 DE=-2.71D-02 OVMax= 9.37D-03 Cycle 4 Pass 1 IDiag 1: E= -39.5596225869956 Delta-E= -0.000199357599 Rises=F Damp=F DIIS: error= 6.60D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -39.5596225869956 IErMin= 4 ErrMin= 6.60D-04 ErrMax= 6.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-06 BMatP= 1.74D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.60D-03 Coeff-Com: 0.771D-02 0.647D-02-0.297D+00 0.128D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.766D-02 0.643D-02-0.295D+00 0.128D+01 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=1.47D-04 MaxDP=3.42D-03 DE=-1.99D-04 OVMax= 2.85D-03 Cycle 5 Pass 1 IDiag 1: E= -39.5596339519645 Delta-E= -0.000011364969 Rises=F Damp=F DIIS: error= 1.27D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -39.5596339519645 IErMin= 5 ErrMin= 1.27D-04 ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-07 BMatP= 6.57D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03 Coeff-Com: -0.206D-02 0.275D-02 0.236D-01-0.237D+00 0.121D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.206D-02 0.275D-02 0.236D-01-0.237D+00 0.121D+01 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=2.53D-05 MaxDP=6.58D-04 DE=-1.14D-05 OVMax= 5.41D-04 Cycle 6 Pass 1 IDiag 1: E= -39.5596342548397 Delta-E= -0.000000302875 Rises=F Damp=F DIIS: error= 1.70D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -39.5596342548397 IErMin= 6 ErrMin= 1.70D-05 ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-09 BMatP= 1.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-03 0.107D-03-0.646D-02 0.549D-01-0.346D+00 0.130D+01 Coeff: 0.181D-03 0.107D-03-0.646D-02 0.549D-01-0.346D+00 0.130D+01 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=3.36D-06 MaxDP=8.98D-05 DE=-3.03D-07 OVMax= 7.52D-05 Cycle 7 Pass 1 IDiag 1: E= -39.5596342593184 Delta-E= -0.000000004479 Rises=F Damp=F DIIS: error= 1.52D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -39.5596342593184 IErMin= 7 ErrMin= 1.52D-06 ErrMax= 1.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-11 BMatP= 2.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-03 0.571D-04 0.274D-02-0.226D-01 0.140D+00-0.554D+00 Coeff-Com: 0.143D+01 Coeff: -0.119D-03 0.571D-04 0.274D-02-0.226D-01 0.140D+00-0.554D+00 Coeff: 0.143D+01 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=5.41D-07 MaxDP=8.23D-06 DE=-4.48D-09 OVMax= 6.77D-06 Cycle 8 Pass 1 IDiag 1: E= -39.5596342593992 Delta-E= -0.000000000081 Rises=F Damp=F DIIS: error= 2.40D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -39.5596342593992 IErMin= 8 ErrMin= 2.40D-07 ErrMax= 2.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-13 BMatP= 3.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-05 0.245D-05-0.992D-04 0.649D-03-0.465D-02 0.168D-01 Coeff-Com: -0.110D+00 0.110D+01 Coeff: 0.222D-05 0.245D-05-0.992D-04 0.649D-03-0.465D-02 0.168D-01 Coeff: -0.110D+00 0.110D+01 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=4.81D-08 MaxDP=1.34D-06 DE=-8.09D-11 OVMax= 1.12D-06 Cycle 9 Pass 1 IDiag 1: E= -39.5596342594001 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.47D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -39.5596342594001 IErMin= 9 ErrMin= 1.47D-08 ErrMax= 1.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-15 BMatP= 5.55D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.424D-06-0.306D-06 0.167D-04-0.115D-03 0.790D-03-0.276D-02 Coeff-Com: 0.191D-01-0.246D+00 0.123D+01 Coeff: -0.424D-06-0.306D-06 0.167D-04-0.115D-03 0.790D-03-0.276D-02 Coeff: 0.191D-01-0.246D+00 0.123D+01 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=3.47D-09 MaxDP=9.42D-08 DE=-9.09D-13 OVMax= 7.87D-08 SCF Done: E(ROHF) = -39.5596342594 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0019 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 3.948331136257D+01 PE=-1.110120207199D+02 EE= 2.231248387218D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Wed Mar 27 13:21:58 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= 12 NOp2=4 NOpUse= 12 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 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 5 NBE= 4 NFC= 0 NFV= 0 NROrb= 29 NOA= 5 NOB= 4 NVA= 24 NVB= 25 Singles contribution to E2= -0.2436770479D-02 Leave Link 801 at Wed Mar 27 13:21:58 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 5 LenV= 33370578 LASXX= 13921 LTotXX= 13921 LenRXX= 30335 LTotAB= 16414 MaxLAS= 53650 LenRXY= 0 NonZer= 44256 LenScr= 720896 LnRSAI= 53650 LnScr1= 720896 LExtra= 0 Total= 1525777 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 5. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 4 LenV= 33370578 LASXX= 11848 LTotXX= 11848 LenRXX= 21388 LTotAB= 9540 MaxLAS= 42920 LenRXY= 0 NonZer= 33236 LenScr= 720896 LnRSAI= 42920 LnScr1= 720896 LExtra= 0 Total= 1506100 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6350206920D-02 E2= -0.1822752567D-01 alpha-beta T2 = 0.3479670695D-01 E2= -0.1057001724D+00 beta-beta T2 = 0.2341532019D-02 E2= -0.7026411366D-02 ANorm= 0.1022223869D+01 E2 = -0.1333908799D+00 EUMP2 = -0.39693025139337D+02 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.39559634259D+02 E(PMP2)= -0.39693025139D+02 Leave Link 804 at Wed Mar 27 13:21:58 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=917971. 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= 435 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= 56 NAB= 20 NAA= 10 NBB= 6. DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. MP4(R+Q)= 0.21564363D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.6848870D-02 conv= 1.00D-05. RLE energy= -0.1312905867 E3= -0.19421270D-01 EROMP3= -0.39712446409D+02 E4(SDQ)= -0.25901550D-02 ROMP4(SDQ)= -0.39715036564D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.13125534 E(Corr)= -39.690889596 NORM(A)= 0.10214471D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 1.5530963D-01 conv= 1.00D-05. RLE energy= -0.1335927827 DE(Corr)= -0.15036559 E(CORR)= -39.709999850 Delta=-1.91D-02 NORM(A)= 0.10222433D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 1.4181510D-01 conv= 1.00D-05. RLE energy= -0.1478315727 DE(Corr)= -0.15083936 E(CORR)= -39.710473621 Delta=-4.74D-04 NORM(A)= 0.10279866D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 5.4082262D-02 conv= 1.00D-05. RLE energy= -0.1557514642 DE(Corr)= -0.15405056 E(CORR)= -39.713684824 Delta=-3.21D-03 NORM(A)= 0.10319266D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 3.7485272D-03 conv= 1.00D-05. RLE energy= -0.1568979788 DE(Corr)= -0.15594147 E(CORR)= -39.715575732 Delta=-1.89D-03 NORM(A)= 0.10325850D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 5.5754521D-03 conv= 1.00D-05. RLE energy= -0.1560182237 DE(Corr)= -0.15621777 E(CORR)= -39.715852027 Delta=-2.76D-04 NORM(A)= 0.10321434D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 3.0211728D-04 conv= 1.00D-05. RLE energy= -0.1560255324 DE(Corr)= -0.15602240 E(CORR)= -39.715656658 Delta= 1.95D-04 NORM(A)= 0.10321478D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 8.5105973D-05 conv= 1.00D-05. RLE energy= -0.1560238867 DE(Corr)= -0.15602393 E(CORR)= -39.715658193 Delta=-1.54D-06 NORM(A)= 0.10321467D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 2.6919675D-05 conv= 1.00D-05. RLE energy= -0.1560238049 DE(Corr)= -0.15602373 E(CORR)= -39.715657988 Delta= 2.06D-07 NORM(A)= 0.10321467D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 7.3617535D-06 conv= 1.00D-05. RLE energy= -0.1560237492 DE(Corr)= -0.15602375 E(CORR)= -39.715658013 Delta=-2.48D-08 NORM(A)= 0.10321466D+01 CI/CC converged in 10 iterations to DelEn=-2.48D-08 Conv= 1.00D-07 ErrA1= 7.36D-06 Conv= 1.00D-05 Largest amplitude= 4.17D-02 Time for triples= 14.13 seconds. T4(CCSD)= -0.26910538D-02 T5(CCSD)= 0.21482099D-04 CCSD(T)= -0.39718327584D+02 Discarding MO integrals. Leave Link 913 at Wed Mar 27 13:22:30 2019, MaxMem= 33554432 cpu: 17.9 (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 (A1') (A1') (E') (E') (A2") Virtual (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A2') (E') (E') (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') The electronic state is 2-A2". Alpha occ. eigenvalues -- -11.23842 -0.93791 -0.57948 -0.57948 -0.37369 Alpha virt. eigenvalues -- 0.19454 0.26871 0.26871 0.61220 0.61220 Alpha virt. eigenvalues -- 0.67213 0.69254 0.89836 0.89836 1.05695 Alpha virt. eigenvalues -- 1.18614 1.18614 1.61981 1.72103 1.72103 Alpha virt. eigenvalues -- 1.75871 1.86692 2.12160 2.12160 2.39426 Alpha virt. eigenvalues -- 2.39426 2.79335 2.86184 2.86184 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--O Eigenvalues -- -11.23842 -0.93791 -0.57948 -0.57948 -0.37369 1 1 C 1S 0.99736 -0.19072 0.00000 0.00000 0.00000 2 2S 0.01766 0.37378 0.00000 0.00000 0.00000 3 3S -0.00661 0.29410 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.42687 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.42687 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.59934 7 5PX 0.00000 0.00000 0.17992 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.17992 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.52261 10 6D 0 -0.00072 -0.00338 0.00000 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 -0.02375 0.00000 14 6D-2 0.00000 0.00000 -0.02375 0.00000 0.00000 15 2 H 1S -0.00046 0.20552 0.00000 0.37475 0.00000 16 2S 0.00124 0.03063 0.00000 0.13971 0.00000 17 3PX 0.00000 0.00000 0.01258 0.00000 0.00000 18 3PY 0.00053 -0.02835 0.00000 -0.02252 0.00000 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.01955 20 3 H 1S -0.00046 0.20552 0.32454 -0.18737 0.00000 21 2S 0.00124 0.03063 0.12099 -0.06985 0.00000 22 3PX 0.00046 -0.02455 -0.01375 0.01520 0.00000 23 3PY -0.00026 0.01417 0.01520 0.00380 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.01955 25 4 H 1S -0.00046 0.20552 -0.32454 -0.18737 0.00000 26 2S 0.00124 0.03063 -0.12099 -0.06985 0.00000 27 3PX -0.00046 0.02455 -0.01375 -0.01520 0.00000 28 3PY -0.00026 0.01417 -0.01520 0.00380 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.01955 6 7 8 9 10 (A1')--V (E')--V (E')--V (E')--V (E')--V Eigenvalues -- 0.19454 0.26871 0.26871 0.61220 0.61220 1 1 C 1S -0.12799 0.00000 0.00000 0.00000 0.00000 2 2S 0.11109 0.00000 0.00000 0.00000 0.00000 3 3S 2.19918 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 -0.29756 0.00000 -0.30197 0.00000 5 4PY 0.00000 0.00000 -0.29756 0.00000 -0.30197 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 -1.45840 0.00000 1.46112 0.00000 8 5PY 0.00000 0.00000 -1.45840 0.00000 1.46112 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6D 0 -0.02349 0.00000 0.00000 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.02460 0.00000 0.12331 14 6D-2 0.00000 0.02460 0.00000 0.12331 0.00000 15 2 H 1S -0.03283 0.00000 0.01337 0.00000 -0.77987 16 2S -1.04215 0.00000 2.19577 0.00000 -0.22912 17 3PX 0.00000 -0.00365 0.00000 0.07043 0.00000 18 3PY 0.01796 0.00000 -0.02775 0.00000 -0.00515 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 3 H 1S -0.03283 0.01157 -0.00668 -0.67539 0.38994 21 2S -1.04215 1.90159 -1.09788 -0.19843 0.11456 22 3PX 0.01556 -0.02172 0.01043 0.01375 0.03272 23 3PY -0.00898 0.01043 -0.00968 0.03272 0.05153 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4 H 1S -0.03283 -0.01157 -0.00668 0.67539 0.38994 26 2S -1.04215 -1.90159 -1.09788 0.19843 0.11456 27 3PX -0.01556 -0.02172 -0.01043 0.01375 -0.03272 28 3PY -0.00898 -0.01043 -0.00968 -0.03272 0.05153 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (A2")--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 0.67213 0.69254 0.89836 0.89836 1.05695 1 1 C 1S 0.00000 0.08609 0.00000 0.00000 -0.01072 2 2S 0.00000 0.07071 0.00000 0.00000 -1.81168 3 3S 0.00000 -0.56201 0.00000 0.00000 4.03023 4 4PX 0.00000 0.00000 0.00000 -0.83390 0.00000 5 4PY 0.00000 0.00000 -0.83390 0.00000 0.00000 6 4PZ -0.99188 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 1.72398 0.00000 8 5PY 0.00000 0.00000 1.72398 0.00000 0.00000 9 5PZ 1.08780 0.00000 0.00000 0.00000 0.00000 10 6D 0 0.00000 -0.28146 0.00000 0.00000 -0.05045 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 -0.34186 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 -0.34186 0.00000 15 2 H 1S 0.00000 0.66530 0.35052 0.00000 -0.08154 16 2S 0.00000 -0.25409 -1.71198 0.00000 -0.96456 17 3PX 0.00000 0.00000 0.00000 -0.07023 0.00000 18 3PY 0.00000 0.11758 0.28926 0.00000 0.18965 19 3PZ -0.05431 0.00000 0.00000 0.00000 0.00000 20 3 H 1S 0.00000 0.66530 -0.17526 0.30356 -0.08154 21 2S 0.00000 -0.25409 0.85599 -1.48262 -0.96456 22 3PX 0.00000 0.10183 -0.15566 0.19938 0.16424 23 3PY 0.00000 -0.05879 0.01964 -0.15566 -0.09482 24 3PZ -0.05431 0.00000 0.00000 0.00000 0.00000 25 4 H 1S 0.00000 0.66530 -0.17526 -0.30356 -0.08154 26 2S 0.00000 -0.25409 0.85599 1.48262 -0.96456 27 3PX 0.00000 -0.10183 0.15566 0.19938 -0.16424 28 3PY 0.00000 -0.05879 0.01964 0.15566 -0.09482 29 3PZ -0.05431 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (E")--V (E")--V (A2')--V (E')--V (E')--V Eigenvalues -- 1.18614 1.18614 1.61981 1.72103 1.72103 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 -0.00809 5 4PY 0.00000 0.00000 0.00000 -0.00809 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 1.17561 8 5PY 0.00000 0.00000 0.00000 1.17561 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 11 6D+1 0.00000 0.63159 0.00000 0.00000 0.00000 12 6D-1 0.63159 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 -0.50445 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 -0.50445 15 2 H 1S 0.00000 0.00000 0.00000 -0.74437 0.00000 16 2S 0.00000 0.00000 0.00000 -0.33315 0.00000 17 3PX 0.00000 0.00000 0.59501 0.00000 -0.56955 18 3PY 0.00000 0.00000 0.00000 -0.27958 0.00000 19 3PZ 0.40888 0.00000 0.00000 0.00000 0.00000 20 3 H 1S 0.00000 0.00000 0.00000 0.37218 -0.64464 21 2S 0.00000 0.00000 0.00000 0.16658 -0.28852 22 3PX 0.00000 0.00000 -0.29751 -0.12556 -0.35207 23 3PY 0.00000 0.00000 -0.51530 -0.49706 -0.12556 24 3PZ -0.20444 0.35410 0.00000 0.00000 0.00000 25 4 H 1S 0.00000 0.00000 0.00000 0.37218 0.64464 26 2S 0.00000 0.00000 0.00000 0.16658 0.28852 27 3PX 0.00000 0.00000 -0.29751 0.12556 -0.35207 28 3PY 0.00000 0.00000 0.51530 -0.49706 0.12556 29 3PZ -0.20444 -0.35410 0.00000 0.00000 0.00000 21 22 23 24 25 (A1')--V (A2")--V (E")--V (E")--V (E')--V Eigenvalues -- 1.75871 1.86692 2.12160 2.12160 2.39426 1 1 C 1S -0.05733 0.00000 0.00000 0.00000 0.00000 2 2S -0.62503 0.00000 0.00000 0.00000 0.00000 3 3S 1.49469 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.59061 6 4PZ 0.00000 -0.29800 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.59487 9 5PZ 0.00000 -0.41504 0.00000 0.00000 0.00000 10 6D 0 -1.05056 0.00000 0.00000 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 1.02968 0.00000 12 6D-1 0.00000 0.00000 1.02968 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.72226 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S -0.54650 0.00000 0.00000 0.00000 -0.00094 16 2S -0.13493 0.00000 0.00000 0.00000 -0.64540 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PY -0.13978 0.00000 0.00000 0.00000 0.56291 19 3PZ 0.00000 0.66847 -0.90330 0.00000 0.00000 20 3 H 1S -0.54650 0.00000 0.00000 0.00000 0.00047 21 2S -0.13493 0.00000 0.00000 0.00000 0.32270 22 3PX -0.12106 0.00000 0.00000 0.00000 -0.61181 23 3PY 0.06989 0.00000 0.00000 0.00000 -0.49677 24 3PZ 0.00000 0.66847 0.45165 -0.78228 0.00000 25 4 H 1S -0.54650 0.00000 0.00000 0.00000 0.00047 26 2S -0.13493 0.00000 0.00000 0.00000 0.32270 27 3PX 0.12106 0.00000 0.00000 0.00000 0.61181 28 3PY 0.06989 0.00000 0.00000 0.00000 -0.49677 29 3PZ 0.00000 0.66847 0.45165 0.78228 0.00000 26 27 28 29 (E')--V (A1')--V (E')--V (E')--V Eigenvalues -- 2.39426 2.79335 2.86184 2.86184 1 1 C 1S 0.00000 -0.04955 0.00000 0.00000 2 2S 0.00000 1.39123 0.00000 0.00000 3 3S 0.00000 1.81782 0.00000 0.00000 4 4PX -0.59061 0.00000 0.00000 -1.37449 5 4PY 0.00000 0.00000 -1.37449 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 7 5PX -0.59487 0.00000 0.00000 -0.73800 8 5PY 0.00000 0.00000 -0.73800 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 10 6D 0 0.00000 -0.92229 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 1.61470 0.00000 14 6D-2 -0.72226 0.00000 0.00000 1.61470 15 2 H 1S 0.00000 -0.93552 1.51483 0.00000 16 2S 0.00000 -0.39249 0.47660 0.00000 17 3PX 0.85000 0.00000 0.00000 -0.45791 18 3PY 0.00000 0.99548 -1.25673 0.00000 19 3PZ 0.00000 0.00000 0.00000 0.00000 20 3 H 1S 0.00081 -0.93552 -0.75741 1.31188 21 2S 0.55893 -0.39249 -0.23830 0.41275 22 3PX -0.20968 0.86211 0.34590 -1.05702 23 3PY 0.61181 -0.49774 -0.65761 0.34590 24 3PZ 0.00000 0.00000 0.00000 0.00000 25 4 H 1S -0.00081 -0.93552 -0.75741 -1.31188 26 2S -0.55893 -0.39249 -0.23830 -0.41275 27 3PX -0.20968 -0.86211 -0.34590 -1.05702 28 3PY -0.61181 -0.49774 -0.65761 -0.34590 29 3PZ 0.00000 0.00000 0.00000 0.00000 Alpha Density Matrix: 1 2 3 4 5 1 1 C 1S 1.03111 2 2S -0.05367 0.14002 3 3S -0.06268 0.10981 0.08654 4 4PX 0.00000 0.00000 0.00000 0.18222 5 4PY 0.00000 0.00000 0.00000 0.00000 0.18222 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.07680 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.07680 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6D 0 -0.00007 -0.00128 -0.00099 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.01014 14 6D-2 0.00000 0.00000 0.00000 -0.01014 0.00000 15 2 H 1S -0.03966 0.07681 0.06045 0.00000 0.15997 16 2S -0.00461 0.01147 0.00900 0.00000 0.05964 17 3PX 0.00000 0.00000 0.00000 0.00537 0.00000 18 3PY 0.00593 -0.01059 -0.00834 0.00000 -0.00961 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 3 H 1S -0.03966 0.07681 0.06045 0.13854 -0.07999 21 2S -0.00461 0.01147 0.00900 0.05165 -0.02982 22 3PX 0.00514 -0.00917 -0.00722 -0.00587 0.00649 23 3PY -0.00297 0.00529 0.00417 0.00649 0.00162 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4 H 1S -0.03966 0.07681 0.06045 -0.13854 -0.07999 26 2S -0.00461 0.01147 0.00900 -0.05165 -0.02982 27 3PX -0.00514 0.00917 0.00722 -0.00587 -0.00649 28 3PY -0.00297 0.00529 0.00417 -0.00649 0.00162 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.35921 7 5PX 0.00000 0.03237 8 5PY 0.00000 0.00000 0.03237 9 5PZ 0.31322 0.00000 0.00000 0.27312 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00001 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 -0.00427 0.00000 0.00000 14 6D-2 0.00000 -0.00427 0.00000 0.00000 0.00000 15 2 H 1S 0.00000 0.00000 0.06743 0.00000 -0.00069 16 2S 0.00000 0.00000 0.02514 0.00000 -0.00010 17 3PX 0.00000 0.00226 0.00000 0.00000 0.00000 18 3PY 0.00000 0.00000 -0.00405 0.00000 0.00010 19 3PZ 0.01172 0.00000 0.00000 0.01022 0.00000 20 3 H 1S 0.00000 0.05839 -0.03371 0.00000 -0.00069 21 2S 0.00000 0.02177 -0.01257 0.00000 -0.00010 22 3PX 0.00000 -0.00247 0.00273 0.00000 0.00008 23 3PY 0.00000 0.00273 0.00068 0.00000 -0.00005 24 3PZ 0.01172 0.00000 0.00000 0.01022 0.00000 25 4 H 1S 0.00000 -0.05839 -0.03371 0.00000 -0.00069 26 2S 0.00000 -0.02177 -0.01257 0.00000 -0.00010 27 3PX 0.00000 -0.00247 -0.00273 0.00000 -0.00008 28 3PY 0.00000 -0.00273 0.00068 0.00000 -0.00005 29 3PZ 0.01172 0.00000 0.00000 0.01022 0.00000 11 12 13 14 15 11 6D+1 0.00000 12 6D-1 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00056 14 6D-2 0.00000 0.00000 0.00000 0.00056 15 2 H 1S 0.00000 0.00000 -0.00890 0.00000 0.18268 16 2S 0.00000 0.00000 -0.00332 0.00000 0.05865 17 3PX 0.00000 0.00000 0.00000 -0.00030 0.00000 18 3PY 0.00000 0.00000 0.00053 0.00000 -0.01427 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 3 H 1S 0.00000 0.00000 0.00445 -0.00771 -0.02798 21 2S 0.00000 0.00000 0.00166 -0.00287 -0.01988 22 3PX 0.00000 0.00000 -0.00036 0.00033 0.00065 23 3PY 0.00000 0.00000 -0.00009 -0.00036 0.00434 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4 H 1S 0.00000 0.00000 0.00445 0.00771 -0.02798 26 2S 0.00000 0.00000 0.00166 0.00287 -0.01988 27 3PX 0.00000 0.00000 0.00036 0.00033 -0.00065 28 3PY 0.00000 0.00000 -0.00009 0.00036 0.00434 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2S 0.02046 17 3PX 0.00000 0.00016 18 3PY -0.00401 0.00000 0.00131 19 3PZ 0.00000 0.00000 0.00000 0.00038 20 3 H 1S -0.01988 0.00408 -0.00161 0.00000 0.18268 21 2S -0.00882 0.00152 0.00071 0.00000 0.05865 22 3PX 0.00137 -0.00017 0.00035 0.00000 -0.01236 23 3PY 0.00097 0.00019 -0.00049 0.00000 0.00713 24 3PZ 0.00000 0.00000 0.00000 0.00038 0.00000 25 4 H 1S -0.01988 -0.00408 -0.00161 0.00000 -0.02798 26 2S -0.00882 -0.00152 0.00071 0.00000 -0.01988 27 3PX -0.00137 -0.00017 -0.00035 0.00000 0.00343 28 3PY 0.00097 -0.00019 -0.00049 0.00000 -0.00273 29 3PZ 0.00000 0.00000 0.00000 0.00038 0.00000 21 22 23 24 25 21 2S 0.02046 22 3PX -0.00348 0.00102 23 3PY 0.00201 -0.00050 0.00045 24 3PZ 0.00000 0.00000 0.00000 0.00038 25 4 H 1S -0.01988 -0.00343 -0.00273 0.00000 0.18268 26 2S -0.00882 -0.00015 -0.00167 0.00000 0.05865 27 3PX 0.00015 -0.00065 0.00008 0.00000 0.01236 28 3PY -0.00167 -0.00008 -0.00002 0.00000 0.00713 29 3PZ 0.00000 0.00000 0.00000 0.00038 0.00000 26 27 28 29 26 2S 0.02046 27 3PX 0.00348 0.00102 28 3PY 0.00201 0.00050 0.00045 29 3PZ 0.00000 0.00000 0.00000 0.00038 Beta Density Matrix: 1 2 3 4 5 1 1 C 1S 1.03111 2 2S -0.05367 0.14002 3 3S -0.06268 0.10981 0.08654 4 4PX 0.00000 0.00000 0.00000 0.18222 5 4PY 0.00000 0.00000 0.00000 0.00000 0.18222 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.07680 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.07680 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6D 0 -0.00007 -0.00128 -0.00099 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.01014 14 6D-2 0.00000 0.00000 0.00000 -0.01014 0.00000 15 2 H 1S -0.03966 0.07681 0.06045 0.00000 0.15997 16 2S -0.00461 0.01147 0.00900 0.00000 0.05964 17 3PX 0.00000 0.00000 0.00000 0.00537 0.00000 18 3PY 0.00593 -0.01059 -0.00834 0.00000 -0.00961 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 3 H 1S -0.03966 0.07681 0.06045 0.13854 -0.07999 21 2S -0.00461 0.01147 0.00900 0.05165 -0.02982 22 3PX 0.00514 -0.00917 -0.00722 -0.00587 0.00649 23 3PY -0.00297 0.00529 0.00417 0.00649 0.00162 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4 H 1S -0.03966 0.07681 0.06045 -0.13854 -0.07999 26 2S -0.00461 0.01147 0.00900 -0.05165 -0.02982 27 3PX -0.00514 0.00917 0.00722 -0.00587 -0.00649 28 3PY -0.00297 0.00529 0.00417 -0.00649 0.00162 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.00000 7 5PX 0.00000 0.03237 8 5PY 0.00000 0.00000 0.03237 9 5PZ 0.00000 0.00000 0.00000 0.00000 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00001 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 -0.00427 0.00000 0.00000 14 6D-2 0.00000 -0.00427 0.00000 0.00000 0.00000 15 2 H 1S 0.00000 0.00000 0.06743 0.00000 -0.00069 16 2S 0.00000 0.00000 0.02514 0.00000 -0.00010 17 3PX 0.00000 0.00226 0.00000 0.00000 0.00000 18 3PY 0.00000 0.00000 -0.00405 0.00000 0.00010 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 3 H 1S 0.00000 0.05839 -0.03371 0.00000 -0.00069 21 2S 0.00000 0.02177 -0.01257 0.00000 -0.00010 22 3PX 0.00000 -0.00247 0.00273 0.00000 0.00008 23 3PY 0.00000 0.00273 0.00068 0.00000 -0.00005 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4 H 1S 0.00000 -0.05839 -0.03371 0.00000 -0.00069 26 2S 0.00000 -0.02177 -0.01257 0.00000 -0.00010 27 3PX 0.00000 -0.00247 -0.00273 0.00000 -0.00008 28 3PY 0.00000 -0.00273 0.00068 0.00000 -0.00005 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 6D+1 0.00000 12 6D-1 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00056 14 6D-2 0.00000 0.00000 0.00000 0.00056 15 2 H 1S 0.00000 0.00000 -0.00890 0.00000 0.18268 16 2S 0.00000 0.00000 -0.00332 0.00000 0.05865 17 3PX 0.00000 0.00000 0.00000 -0.00030 0.00000 18 3PY 0.00000 0.00000 0.00053 0.00000 -0.01427 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 3 H 1S 0.00000 0.00000 0.00445 -0.00771 -0.02798 21 2S 0.00000 0.00000 0.00166 -0.00287 -0.01988 22 3PX 0.00000 0.00000 -0.00036 0.00033 0.00065 23 3PY 0.00000 0.00000 -0.00009 -0.00036 0.00434 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4 H 1S 0.00000 0.00000 0.00445 0.00771 -0.02798 26 2S 0.00000 0.00000 0.00166 0.00287 -0.01988 27 3PX 0.00000 0.00000 0.00036 0.00033 -0.00065 28 3PY 0.00000 0.00000 -0.00009 0.00036 0.00434 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2S 0.02046 17 3PX 0.00000 0.00016 18 3PY -0.00401 0.00000 0.00131 19 3PZ 0.00000 0.00000 0.00000 0.00000 20 3 H 1S -0.01988 0.00408 -0.00161 0.00000 0.18268 21 2S -0.00882 0.00152 0.00071 0.00000 0.05865 22 3PX 0.00137 -0.00017 0.00035 0.00000 -0.01236 23 3PY 0.00097 0.00019 -0.00049 0.00000 0.00713 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4 H 1S -0.01988 -0.00408 -0.00161 0.00000 -0.02798 26 2S -0.00882 -0.00152 0.00071 0.00000 -0.01988 27 3PX -0.00137 -0.00017 -0.00035 0.00000 0.00343 28 3PY 0.00097 -0.00019 -0.00049 0.00000 -0.00273 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 2S 0.02046 22 3PX -0.00348 0.00102 23 3PY 0.00201 -0.00050 0.00045 24 3PZ 0.00000 0.00000 0.00000 0.00000 25 4 H 1S -0.01988 -0.00343 -0.00273 0.00000 0.18268 26 2S -0.00882 -0.00015 -0.00167 0.00000 0.05865 27 3PX 0.00015 -0.00065 0.00008 0.00000 0.01236 28 3PY -0.00167 -0.00008 -0.00002 0.00000 0.00713 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 26 2S 0.02046 27 3PX 0.00348 0.00102 28 3PY 0.00201 0.00050 0.00045 29 3PZ 0.00000 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.06221 2 2S -0.02213 0.28004 3 3S -0.02252 0.17579 0.17308 4 4PX 0.00000 0.00000 0.00000 0.36444 5 4PY 0.00000 0.00000 0.00000 0.00000 0.36444 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.08153 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.08153 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S -0.00428 0.05292 0.05597 0.00000 0.12756 16 2S -0.00083 0.01092 0.01331 0.00000 0.02493 17 3PX 0.00000 0.00000 0.00000 0.00244 0.00000 18 3PY -0.00122 0.00864 0.00408 0.00000 0.00792 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 3 H 1S -0.00428 0.05292 0.05597 0.09567 0.03189 21 2S -0.00083 0.01092 0.01331 0.01870 0.00623 22 3PX -0.00092 0.00648 0.00306 0.00296 0.00359 23 3PY -0.00031 0.00216 0.00102 0.00359 0.00022 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4 H 1S -0.00428 0.05292 0.05597 0.09567 0.03189 26 2S -0.00083 0.01092 0.01331 0.01870 0.00623 27 3PX -0.00092 0.00648 0.00306 0.00296 0.00359 28 3PY -0.00031 0.00216 0.00102 0.00359 0.00022 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.35921 7 5PX 0.00000 0.06474 8 5PY 0.00000 0.00000 0.06474 9 5PZ 0.16625 0.00000 0.00000 0.27312 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00002 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S 0.00000 0.00000 0.07603 0.00000 0.00028 16 2S 0.00000 0.00000 0.02666 0.00000 0.00001 17 3PX 0.00000 0.00133 0.00000 0.00000 0.00000 18 3PY 0.00000 0.00000 0.00011 0.00000 0.00002 19 3PZ 0.00266 0.00000 0.00000 0.00301 0.00000 20 3 H 1S 0.00000 0.05702 0.01901 0.00000 0.00028 21 2S 0.00000 0.01999 0.00666 0.00000 0.00001 22 3PX 0.00000 -0.00031 0.00073 0.00000 0.00001 23 3PY 0.00000 0.00073 0.00030 0.00000 0.00000 24 3PZ 0.00266 0.00000 0.00000 0.00301 0.00000 25 4 H 1S 0.00000 0.05702 0.01901 0.00000 0.00028 26 2S 0.00000 0.01999 0.00666 0.00000 0.00001 27 3PX 0.00000 -0.00031 0.00073 0.00000 0.00001 28 3PY 0.00000 0.00073 0.00030 0.00000 0.00000 29 3PZ 0.00266 0.00000 0.00000 0.00301 0.00000 11 12 13 14 15 11 6D+1 0.00000 12 6D-1 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00113 14 6D-2 0.00000 0.00000 0.00000 0.00113 15 2 H 1S 0.00000 0.00000 0.00626 0.00000 0.36535 16 2S 0.00000 0.00000 0.00045 0.00000 0.08033 17 3PX 0.00000 0.00000 0.00000 -0.00027 0.00000 18 3PY 0.00000 0.00000 0.00015 0.00000 0.00000 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 3 H 1S 0.00000 0.00000 0.00156 0.00469 -0.00245 21 2S 0.00000 0.00000 0.00011 0.00034 -0.00801 22 3PX 0.00000 0.00000 -0.00010 0.00014 -0.00004 23 3PY 0.00000 0.00000 -0.00007 -0.00010 0.00043 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4 H 1S 0.00000 0.00000 0.00156 0.00469 -0.00245 26 2S 0.00000 0.00000 0.00011 0.00034 -0.00801 27 3PX 0.00000 0.00000 -0.00010 0.00014 -0.00004 28 3PY 0.00000 0.00000 -0.00007 -0.00010 0.00043 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2S 0.04092 17 3PX 0.00000 0.00032 18 3PY 0.00000 0.00000 0.00262 19 3PZ 0.00000 0.00000 0.00000 0.00038 20 3 H 1S -0.00801 0.00023 0.00016 0.00000 0.36535 21 2S -0.00822 0.00021 -0.00017 0.00000 0.08033 22 3PX -0.00019 0.00000 0.00003 0.00000 0.00000 23 3PY 0.00023 0.00002 0.00006 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4 H 1S -0.00801 0.00023 0.00016 0.00000 -0.00245 26 2S -0.00822 0.00021 -0.00017 0.00000 -0.00801 27 3PX -0.00019 0.00000 0.00003 0.00000 0.00039 28 3PY 0.00023 0.00002 0.00006 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 2S 0.04092 22 3PX 0.00000 0.00205 23 3PY 0.00000 0.00000 0.00089 24 3PZ 0.00000 0.00000 0.00000 0.00038 25 4 H 1S -0.00801 0.00039 0.00000 0.00000 0.36535 26 2S -0.00822 0.00004 0.00000 0.00000 0.08033 27 3PX 0.00004 0.00011 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 26 2S 0.04092 27 3PX 0.00000 0.00205 28 3PY 0.00000 0.00000 0.00089 29 3PZ 0.00000 0.00000 0.00000 0.00038 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.99857 0.99928 0.99928 0.00000 2 2S 0.65115 0.32557 0.32557 0.00000 3 3S 0.54640 0.27320 0.27320 0.00000 4 4PX 0.69024 0.34512 0.34512 0.00000 5 4PY 0.69024 0.34512 0.34512 0.00000 6 4PZ 0.53344 0.53344 0.00000 0.53344 7 5PX 0.30247 0.15123 0.15123 0.00000 8 5PY 0.30247 0.15123 0.15123 0.00000 9 5PZ 0.44839 0.44839 0.00000 0.44839 10 6D 0 0.00094 0.00047 0.00047 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.01100 0.00550 0.00550 0.00000 14 6D-2 0.01100 0.00550 0.00550 0.00000 15 2 H 1S 0.74029 0.37015 0.37015 0.00000 16 2S 0.16432 0.08216 0.08216 0.00000 17 3PX 0.00474 0.00237 0.00237 0.00000 18 3PY 0.02248 0.01124 0.01124 0.00000 19 3PZ 0.00606 0.00606 0.00000 0.00606 20 3 H 1S 0.74029 0.37015 0.37015 0.00000 21 2S 0.16432 0.08216 0.08216 0.00000 22 3PX 0.01805 0.00902 0.00902 0.00000 23 3PY 0.00918 0.00459 0.00459 0.00000 24 3PZ 0.00606 0.00606 0.00000 0.00606 25 4 H 1S 0.74029 0.37015 0.37015 0.00000 26 2S 0.16432 0.08216 0.08216 0.00000 27 3PX 0.01805 0.00902 0.00902 0.00000 28 3PY 0.00918 0.00459 0.00459 0.00000 29 3PZ 0.00606 0.00606 0.00000 0.00606 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.929216 0.419031 0.419031 0.419031 2 H 0.419031 0.570255 -0.025694 -0.025694 3 H 0.419031 -0.025694 0.570255 -0.025694 4 H 0.419031 -0.025694 -0.025694 0.570255 Atomic-Atomic Spin Densities. 1 2 3 4 1 C 0.964828 0.005667 0.005667 0.005667 2 H 0.005667 0.000382 0.000004 0.000004 3 H 0.005667 0.000004 0.000382 0.000004 4 H 0.005667 0.000004 0.000004 0.000382 Mulliken charges and spin densities: 1 2 1 C -0.186308 0.981828 2 H 0.062103 0.006057 3 H 0.062103 0.006057 4 H 0.062103 0.006057 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.000000 1.000000 Electronic spatial extent (au): = 29.6654 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1342 YY= -7.1342 ZZ= -8.7844 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5501 YY= 0.5501 ZZ= -1.1001 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8449 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.8449 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14.1232 YYYY= -14.1232 ZZZZ= -9.6418 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.7077 XXZZ= -4.3515 YYZZ= -4.3515 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.656591225709D+00 E-N=-1.110120205997D+02 KE= 3.948331136257D+01 Symmetry A1 KE= 3.648055444415D+01 Symmetry A2 KE= 3.422217461037D-32 Symmetry B1 KE= 1.900186043818D+00 Symmetry B2 KE= 1.102570874606D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -11.238423 16.031573 2 (A1')--O -0.937907 1.258611 3 (E')--O -0.579479 0.950093 4 (E')--O -0.579479 0.950093 5 (A2")--O -0.373690 1.102571 6 (A1')--V 0.194536 0.652265 7 (E')--V 0.268710 0.560091 8 (E')--V 0.268710 0.560091 9 (E')--V 0.612196 1.117649 10 (E')--V 0.612196 1.117649 11 (A2")--V 0.672128 1.892833 12 (A1')--V 0.692537 1.557872 13 (E')--V 0.898356 2.140093 14 (E')--V 0.898356 2.140093 15 (A1')--V 1.056953 2.031704 16 (E")--V 1.186140 1.712264 17 (E")--V 1.186140 1.712264 18 (A2')--V 1.619810 1.986116 19 (E')--V 1.721028 2.240727 20 (E')--V 1.721028 2.240727 21 (A1')--V 1.758708 2.353467 22 (A2")--V 1.866918 2.299610 23 (E")--V 2.121601 2.539114 24 (E")--V 2.121601 2.539114 25 (E')--V 2.394258 3.059632 26 (E')--V 2.394258 3.059632 27 (A1')--V 2.793347 4.036560 28 (E')--V 2.861836 4.441580 29 (E')--V 2.861836 4.441580 Total kinetic energy from orbitals= 4.058588223718D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 H(1) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.542413 -0.542413 1.084826 2 Atom -0.066081 0.062803 0.003277 3 Atom 0.030582 -0.033860 0.003277 4 Atom 0.030582 -0.033860 0.003277 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom -0.055808 0.000000 0.000000 4 Atom 0.055808 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.5424 -72.787 -25.972 -24.279 1.0000 0.0000 0.0000 1 C(13) Bbb -0.5424 -72.787 -25.972 -24.279 0.0000 1.0000 0.0000 Bcc 1.0848 145.573 51.944 48.558 0.0000 0.0000 1.0000 Baa -0.0661 -35.258 -12.581 -11.761 1.0000 0.0000 0.0000 2 H(1) Bbb 0.0033 1.749 0.624 0.583 0.0000 0.0000 1.0000 Bcc 0.0628 33.509 11.957 11.177 0.0000 1.0000 0.0000 Baa -0.0661 -35.258 -12.581 -11.761 0.5000 0.8660 0.0000 3 H(1) Bbb 0.0033 1.749 0.624 0.583 0.0000 0.0000 1.0000 Bcc 0.0628 33.509 11.957 11.177 0.8660 -0.5000 0.0000 Baa -0.0661 -35.258 -12.581 -11.761 -0.5000 0.8660 0.0000 4 H(1) Bbb 0.0033 1.749 0.624 0.583 0.0000 0.0000 1.0000 Bcc 0.0628 33.509 11.957 11.177 0.8660 0.5000 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 27 13:22:30 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\C1H3(2)\LOOS\27-Mar-201 9\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2 \\0,2\C\H,1,1.08130823\H,1,1.08130823,2,120.\H,1,1.08130823,2,120.,3,1 80.,0\\Version=ES64L-G09RevD.01\State=2-A2"\HF=-39.5596343\MP2=-39.693 0251\MP3=-39.7124464\PUHF=-39.5596343\PMP2-0=-39.6930251\MP4SDQ=-39.71 50366\CCSD=-39.715658\CCSD(T)=-39.7183276\RMSD=3.469e-09\PG=D03H [O(C1 ),3C2(H1)]\\@ TO BEHOLD HARMS OF OUR OWN HANDS DOING, WHERE NONE BESIDE US WROUGHT, CAUSES SHARP RUING... SOPHOCLES Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 13:22:30 2019.