Entering Gaussian System, Link 0=g09 Input=CH2_3B1.inp Output=CH2_3B1.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39845.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39846. 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 25-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) 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=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Mon Mar 25 23:46:56 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 C H 1 RCH H 1 RCH 2 HCH Variables: RCH 1.08097 HCH 133.83742 NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 IAtWgt= 12 1 1 AtmWgt= 12.0000000 1.0078250 1.0078250 NucSpn= 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 Leave Link 101 at Mon Mar 25 23:46:56 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.080973 3 1 0 0.779715 0.000000 -0.748698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.080973 0.000000 3 H 1.080973 1.988882 0.000000 Stoichiometry CH2(3) Framework group C2V[C2(C),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.105945 2 1 0 0.000000 0.994441 -0.317836 3 1 0 0.000000 -0.994441 -0.317836 --------------------------------------------------------------------- Rotational constants (GHZ): 1630.6118313 253.5385344 219.4214121 Leave Link 202 at Mon Mar 25 23:46:56 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 32 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.200207624013 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 0.200207624013 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 0.200207624013 0.1596000000D+00 0.1000000000D+01 Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.200207624013 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 0.200207624013 0.1517000000D+00 0.1000000000D+01 Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.200207624013 0.5500000000D+00 0.1000000000D+01 Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 1.879221228374 -0.600622872038 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 1.879221228374 -0.600622872038 0.1220000000D+00 0.1000000000D+01 Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 1.879221228374 -0.600622872038 0.7270000000D+00 0.1000000000D+01 Atom H3 Shell 10 S 3 bf 20 - 20 0.000000000000 -1.879221228374 -0.600622872038 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 0.000000000000 -1.879221228374 -0.600622872038 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 12 P 1 bf 22 - 24 0.000000000000 -1.879221228374 -0.600622872038 0.7270000000D+00 0.1000000000D+01 There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 11 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 24 basis functions, 47 primitive gaussians, 25 cartesian basis functions 5 alpha electrons 3 beta electrons nuclear repulsion energy 6.1405196942 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Mon Mar 25 23:46:57 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 24 RedAO= T EigKep= 4.98D-02 NBF= 11 2 4 7 NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 4 7 Leave Link 302 at Mon Mar 25 23:46:57 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 25 23:46:57 2019, MaxMem= 33554432 cpu: 0.0 (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= -38.8672168094300 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) The electronic state of the initial guess is 3-B1. Leave Link 401 at Mon Mar 25 23:46:57 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=899017. IVT= 20839 IEndB= 20839 NGot= 33554432 MDV= 33507476 LenX= 33507476 LenY= 33506410 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= 300 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -38.8969143921948 DIIS: error= 3.17D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -38.8969143921948 IErMin= 1 ErrMin= 3.17D-02 ErrMax= 3.17D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-02 BMatP= 2.93D-02 IDIUse=3 WtCom= 6.83D-01 WtEn= 3.17D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.268 Goal= None Shift= 0.000 GapD= 0.268 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=6.82D-03 MaxDP=8.22D-02 OVMax= 7.46D-02 Cycle 2 Pass 1 IDiag 1: E= -38.9081655162129 Delta-E= -0.011251124018 Rises=F Damp=T DIIS: error= 1.69D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -38.9081655162129 IErMin= 2 ErrMin= 1.69D-02 ErrMax= 1.69D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-03 BMatP= 2.93D-02 IDIUse=3 WtCom= 8.31D-01 WtEn= 1.69D-01 Coeff-Com: -0.495D+00 0.149D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.412D+00 0.141D+01 Gap= 0.277 Goal= None Shift= 0.000 RMSDP=2.81D-03 MaxDP=2.95D-02 DE=-1.13D-02 OVMax= 5.00D-02 Cycle 3 Pass 1 IDiag 1: E= -38.9203522146343 Delta-E= -0.012186698421 Rises=F Damp=F DIIS: error= 4.82D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -38.9203522146343 IErMin= 3 ErrMin= 4.82D-03 ErrMax= 4.82D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-04 BMatP= 5.99D-03 IDIUse=3 WtCom= 9.52D-01 WtEn= 4.82D-02 Coeff-Com: -0.210D+00 0.326D+00 0.884D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.200D+00 0.310D+00 0.890D+00 Gap= 0.274 Goal= None Shift= 0.000 RMSDP=2.55D-03 MaxDP=3.24D-02 DE=-1.22D-02 OVMax= 2.88D-02 Cycle 4 Pass 1 IDiag 1: E= -38.9213160311510 Delta-E= -0.000963816517 Rises=F Damp=F DIIS: error= 1.95D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -38.9213160311510 IErMin= 4 ErrMin= 1.95D-03 ErrMax= 1.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-05 BMatP= 5.33D-04 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.95D-02 Coeff-Com: 0.104D-02-0.126D-01-0.137D+00 0.115D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.102D-02-0.124D-01-0.134D+00 0.115D+01 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=4.54D-04 MaxDP=5.50D-03 DE=-9.64D-04 OVMax= 5.43D-03 Cycle 5 Pass 1 IDiag 1: E= -38.9214210271124 Delta-E= -0.000104995961 Rises=F Damp=F DIIS: error= 4.31D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -38.9214210271124 IErMin= 5 ErrMin= 4.31D-04 ErrMax= 4.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-06 BMatP= 3.75D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.31D-03 Coeff-Com: 0.218D-01-0.352D-01-0.863D-01-0.220D-01 0.112D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.217D-01-0.350D-01-0.859D-01-0.219D-01 0.112D+01 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=2.99D-04 MaxDP=3.58D-03 DE=-1.05D-04 OVMax= 3.22D-03 Cycle 6 Pass 1 IDiag 1: E= -38.9214310465755 Delta-E= -0.000010019463 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -38.9214310465755 IErMin= 6 ErrMin= 1.04D-04 ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-07 BMatP= 2.38D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: 0.140D-03-0.199D-02 0.249D-01-0.273D-01-0.323D-01 0.104D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.139D-03-0.199D-02 0.249D-01-0.273D-01-0.322D-01 0.104D+01 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=6.14D-05 MaxDP=9.09D-04 DE=-1.00D-05 OVMax= 6.15D-04 Cycle 7 Pass 1 IDiag 1: E= -38.9214314392053 Delta-E= -0.000000392630 Rises=F Damp=F DIIS: error= 2.32D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -38.9214314392053 IErMin= 7 ErrMin= 2.32D-05 ErrMax= 2.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 2.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-02-0.193D-02-0.791D-02 0.758D-02-0.246D-01-0.294D+00 Coeff-Com: 0.132D+01 Coeff: 0.119D-02-0.193D-02-0.791D-02 0.758D-02-0.246D-01-0.294D+00 Coeff: 0.132D+01 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=1.01D-04 DE=-3.93D-07 OVMax= 1.58D-04 Cycle 8 Pass 1 IDiag 1: E= -38.9214314714102 Delta-E= -0.000000032205 Rises=F Damp=F DIIS: error= 9.30D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -38.9214314714102 IErMin= 8 ErrMin= 9.30D-06 ErrMax= 9.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 1.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.302D-03-0.506D-03-0.136D-02 0.309D-02 0.128D-01-0.559D-01 Coeff-Com: 0.813D-01 0.960D+00 Coeff: 0.302D-03-0.506D-03-0.136D-02 0.309D-02 0.128D-01-0.559D-01 Coeff: 0.813D-01 0.960D+00 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=3.20D-06 MaxDP=3.79D-05 DE=-3.22D-08 OVMax= 3.94D-05 Cycle 9 Pass 1 IDiag 1: E= -38.9214314736279 Delta-E= -0.000000002218 Rises=F Damp=F DIIS: error= 2.75D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -38.9214314736279 IErMin= 9 ErrMin= 2.75D-06 ErrMax= 2.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-11 BMatP= 1.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.308D-04-0.663D-04 0.467D-04-0.110D-03 0.645D-03-0.125D-02 Coeff-Com: -0.331D-01-0.131D+00 0.116D+01 Coeff: 0.308D-04-0.663D-04 0.467D-04-0.110D-03 0.645D-03-0.125D-02 Coeff: -0.331D-01-0.131D+00 0.116D+01 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=6.98D-07 MaxDP=9.42D-06 DE=-2.22D-09 OVMax= 7.09D-06 Cycle 10 Pass 1 IDiag 1: E= -38.9214314737188 Delta-E= -0.000000000091 Rises=F Damp=F DIIS: error= 3.87D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -38.9214314737188 IErMin=10 ErrMin= 3.87D-07 ErrMax= 3.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-12 BMatP= 6.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-04-0.193D-04-0.868D-04 0.138D-03-0.213D-04-0.128D-02 Coeff-Com: 0.134D-01 0.781D-02-0.263D+00 0.124D+01 Coeff: 0.128D-04-0.193D-04-0.868D-04 0.138D-03-0.213D-04-0.128D-02 Coeff: 0.134D-01 0.781D-02-0.263D+00 0.124D+01 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=7.70D-08 MaxDP=1.12D-06 DE=-9.09D-11 OVMax= 9.61D-07 Cycle 11 Pass 1 IDiag 1: E= -38.9214314737214 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 8.92D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -38.9214314737214 IErMin=11 ErrMin= 8.92D-08 ErrMax= 8.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-14 BMatP= 1.46D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.809D-06 0.970D-06 0.753D-05-0.264D-05 0.239D-04-0.140D-03 Coeff-Com: -0.108D-02 0.340D-02 0.273D-02-0.260D+00 0.125D+01 Coeff: -0.809D-06 0.970D-06 0.753D-05-0.264D-05 0.239D-04-0.140D-03 Coeff: -0.108D-02 0.340D-02 0.273D-02-0.260D+00 0.125D+01 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=3.09D-08 MaxDP=4.02D-07 DE=-2.63D-12 OVMax= 3.70D-07 Cycle 12 Pass 1 IDiag 1: E= -38.9214314737217 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.87D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -38.9214314737217 IErMin=12 ErrMin= 5.87D-09 ErrMax= 5.87D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-16 BMatP= 8.61D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-07 0.156D-07 0.472D-06-0.153D-05 0.298D-05 0.374D-04 Coeff-Com: -0.163D-03-0.386D-03 0.784D-02 0.173D-02-0.136D+00 0.113D+01 Coeff: -0.165D-07 0.156D-07 0.472D-06-0.153D-05 0.298D-05 0.374D-04 Coeff: -0.163D-03-0.386D-03 0.784D-02 0.173D-02-0.136D+00 0.113D+01 Gap= 0.275 Goal= None Shift= 0.000 RMSDP=1.66D-09 MaxDP=2.26D-08 DE=-2.42D-13 OVMax= 1.76D-08 SCF Done: E(ROHF) = -38.9214314737 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0010 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 = 0.000000000000E+00 KE= 3.888099585440D+01 PE=-1.027517764474D+02 EE= 1.880882942513D+01 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 Leave Link 502 at Mon Mar 25 23:46:57 2019, MaxMem= 33554432 cpu: 0.1 (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 = 1.0000 = 2.0000 S= 1.0000 ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+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 9.13D-05 Largest core mixing into a valence orbital is 2.45D-05 Largest valence mixing into a core orbital is 1.41D-04 Largest core mixing into a valence orbital is 5.79D-05 Range of M.O.s used for correlation: 2 24 NBasis= 24 NAE= 5 NBE= 3 NFC= 1 NFV= 0 NROrb= 23 NOA= 4 NOB= 2 NVA= 19 NVB= 21 Singles contribution to E2= -0.2831582685D-02 Leave Link 801 at Mon Mar 25 23:46:58 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= 4 LenV= 33378219 LASXX= 5298 LTotXX= 5298 LenRXX= 11694 LTotAB= 6396 MaxLAS= 23184 LenRXY= 0 NonZer= 16992 LenScr= 720896 LnRSAI= 23184 LnScr1= 720896 LExtra= 0 Total= 1476670 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 4. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 2 LenV= 33378219 LASXX= 2940 LTotXX= 2940 LenRXX= 5346 LTotAB= 2406 MaxLAS= 11592 LenRXY= 0 NonZer= 8286 LenScr= 720896 LnRSAI= 11592 LnScr1= 720896 LExtra= 0 Total= 1458730 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 2. (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 = 0.6873526820D-02 E2= -0.1910346495D-01 alpha-beta T2 = 0.2497347376D-01 E2= -0.7382324438D-01 beta-beta T2 = 0.6684202707D-03 E2= -0.1899148247D-02 ANorm= 0.1017086119D+01 E2 = -0.9765744026D-01 EUMP2 = -0.39019088913984D+02 (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 E(PUHF)= -0.38921431474D+02 E(PMP2)= -0.39019088914D+02 Leave Link 804 at Mon Mar 25 23:46:58 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 1 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=867704. 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= 300 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= 24 NAB= 8 NAA= 6 NBB= 1. DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. MP4(R+Q)= 0.18785230D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.2116837D-02 conv= 1.00D-05. RLE energy= -0.0961315329 E3= -0.17212245D-01 EROMP3= -0.39036301159D+02 E4(SDQ)= -0.26631167D-02 ROMP4(SDQ)= -0.39038964276D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.96104818E-01 E(Corr)= -39.017536291 NORM(A)= 0.10164788D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.2677216D-01 conv= 1.00D-05. RLE energy= -0.0981068839 DE(Corr)= -0.11305078 E(CORR)= -39.034482253 Delta=-1.69D-02 NORM(A)= 0.10172010D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.1602141D-01 conv= 1.00D-05. RLE energy= -0.1061845277 DE(Corr)= -0.11346664 E(CORR)= -39.034898116 Delta=-4.16D-04 NORM(A)= 0.10205915D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 7.0114593D-02 conv= 1.00D-05. RLE energy= -0.1239753993 DE(Corr)= -0.11538026 E(CORR)= -39.036811736 Delta=-1.91D-03 NORM(A)= 0.10302138D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 3.2950800D-02 conv= 1.00D-05. RLE energy= -0.1221222662 DE(Corr)= -0.11956508 E(CORR)= -39.040996552 Delta=-4.18D-03 NORM(A)= 0.10291622D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 2.2082948D-02 conv= 1.00D-05. RLE energy= -0.1182475960 DE(Corr)= -0.11915049 E(CORR)= -39.040581968 Delta= 4.15D-04 NORM(A)= 0.10269211D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 3.7580467D-04 conv= 1.00D-05. RLE energy= -0.1182857704 DE(Corr)= -0.11826429 E(CORR)= -39.039695760 Delta= 8.86D-04 NORM(A)= 0.10269509D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.2654029D-04 conv= 1.00D-05. RLE energy= -0.1182713213 DE(Corr)= -0.11827536 E(CORR)= -39.039706838 Delta=-1.11D-05 NORM(A)= 0.10269405D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 3.4533986D-05 conv= 1.00D-05. RLE energy= -0.1182713360 DE(Corr)= -0.11827143 E(CORR)= -39.039702899 Delta= 3.94D-06 NORM(A)= 0.10269402D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.0019069D-05 conv= 1.00D-05. RLE energy= -0.1182713694 DE(Corr)= -0.11827136 E(CORR)= -39.039702831 Delta= 6.84D-08 NORM(A)= 0.10269402D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 2.9879437D-06 conv= 1.00D-05. RLE energy= -0.1182714126 DE(Corr)= -0.11827138 E(CORR)= -39.039702857 Delta=-2.70D-08 NORM(A)= 0.10269403D+01 CI/CC converged in 11 iterations to DelEn=-2.70D-08 Conv= 1.00D-07 ErrA1= 2.99D-06 Conv= 1.00D-05 Largest amplitude= 3.71D-02 Time for triples= 2.23 seconds. T4(CCSD)= -0.17760359D-02 T5(CCSD)= -0.78829026D-05 CCSD(T)= -0.39041486776D+02 Discarding MO integrals. Leave Link 913 at Mon Mar 25 23:47:09 2019, MaxMem= 33554432 cpu: 4.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) The electronic state is 3-B1. Alpha occ. eigenvalues -- -11.26821 -0.93917 -0.62120 -0.44519 -0.40046 Alpha virt. eigenvalues -- 0.19795 0.25591 0.58732 0.65753 0.67128 Alpha virt. eigenvalues -- 0.67530 0.89810 0.99492 1.15571 1.28406 Alpha virt. eigenvalues -- 1.29646 1.54355 1.72504 1.87125 2.08919 Alpha virt. eigenvalues -- 2.18184 2.22830 2.75844 2.92505 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -11.26821 -0.93917 -0.62120 -0.44519 -0.40046 1 1 C 1S 0.99752 -0.18268 0.00000 -0.08326 0.00000 2 2S 0.01667 0.37000 0.00000 0.20476 0.00000 3 3S -0.00588 0.30713 0.00000 0.36031 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.62433 5 4PY 0.00000 0.00000 0.42924 0.00000 0.00000 6 4PZ -0.00118 -0.11864 0.00000 0.56418 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.50245 8 5PY 0.00000 0.00000 0.15853 0.00000 0.00000 9 5PZ 0.00016 -0.05289 0.00000 0.40257 0.00000 10 6D 0 -0.00056 -0.00234 0.00000 0.01407 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00650 12 6D-1 0.00000 0.00000 -0.02257 0.00000 0.00000 13 6D+2 -0.00106 -0.00818 0.00000 0.02281 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S -0.00088 0.25293 0.33030 -0.11753 0.00000 16 2S 0.00144 0.04493 0.11565 -0.07543 0.00000 17 3PX 0.00000 0.00000 0.00000 0.00000 0.02066 18 3PY 0.00054 -0.02903 -0.01741 0.00633 0.00000 19 3PZ -0.00053 0.00917 0.01227 0.01372 0.00000 20 3 H 1S -0.00088 0.25293 -0.33030 -0.11753 0.00000 21 2S 0.00144 0.04493 -0.11565 -0.07543 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.02066 23 3PY -0.00054 0.02903 -0.01741 -0.00633 0.00000 24 3PZ -0.00053 0.00917 -0.01227 0.01372 0.00000 6 7 8 9 10 (A1)--V (B2)--V (A1)--V (B2)--V (B1)--V Eigenvalues -- 0.19795 0.25591 0.58732 0.65753 0.67128 1 1 C 1S -0.11331 0.00000 0.05679 0.00000 0.00000 2 2S 0.11605 0.00000 0.11781 0.00000 0.00000 3 3S 1.91235 0.00000 -0.51199 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 -0.98480 5 4PY 0.00000 -0.30065 0.00000 -0.33143 0.00000 6 4PZ -0.13935 0.00000 -0.25933 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 1.08688 8 5PY 0.00000 -1.50433 0.00000 1.93709 0.00000 9 5PZ -0.55106 0.00000 0.69407 0.00000 0.00000 10 6D 0 -0.00533 0.00000 -0.08222 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00955 12 6D-1 0.00000 0.03366 0.00000 0.14120 0.00000 13 6D+2 -0.02361 0.00000 -0.19735 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S -0.05262 -0.01900 0.71726 -0.68570 0.00000 16 2S -1.36649 1.94745 -0.27237 -0.61377 0.00000 17 3PX 0.00000 0.00000 0.00000 0.00000 -0.05295 18 3PY 0.01796 -0.02387 0.08303 0.02996 0.00000 19 3PZ -0.01291 0.00362 -0.00590 0.05712 0.00000 20 3 H 1S -0.05262 0.01900 0.71726 0.68570 0.00000 21 2S -1.36649 -1.94745 -0.27237 0.61377 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 -0.05295 23 3PY -0.01796 -0.02387 -0.08303 0.02996 0.00000 24 3PZ -0.01291 -0.00362 -0.00590 -0.05712 0.00000 11 12 13 14 15 (A1)--V (B2)--V (A1)--V (A2)--V (A1)--V Eigenvalues -- 0.67530 0.89810 0.99492 1.15571 1.28406 1 1 C 1S -0.00695 0.00000 0.00638 0.00000 0.01103 2 2S -0.34786 0.00000 -1.72037 0.00000 0.18285 3 3S 0.22105 0.00000 3.48887 0.00000 -0.40769 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 -0.83185 0.00000 0.00000 0.00000 6 4PZ -0.91550 0.00000 0.13985 0.00000 0.07256 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 1.63507 0.00000 0.00000 0.00000 9 5PZ 0.93426 0.00000 -0.57670 0.00000 0.19202 10 6D 0 0.04681 0.00000 -0.06024 0.00000 0.79099 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 -0.31821 0.00000 0.00000 0.00000 13 6D+2 0.14249 0.00000 -0.18966 0.00000 -0.25987 14 6D-2 0.00000 0.00000 0.00000 0.61446 0.00000 15 2 H 1S -0.23935 0.37583 0.00808 0.00000 0.11632 16 2S 0.25354 -1.45263 -1.23194 0.00000 0.09647 17 3PX 0.00000 0.00000 0.00000 0.35745 0.00000 18 3PY -0.11146 0.21950 0.20564 0.00000 -0.07580 19 3PZ -0.01988 -0.12913 -0.13914 0.00000 -0.24893 20 3 H 1S -0.23935 -0.37583 0.00808 0.00000 0.11632 21 2S 0.25354 1.45263 -1.23194 0.00000 0.09647 22 3PX 0.00000 0.00000 0.00000 -0.35745 0.00000 23 3PY 0.11146 0.21950 -0.20564 0.00000 0.07580 24 3PZ -0.01988 0.12913 -0.13914 0.00000 -0.24893 16 17 18 19 20 (B1)--V (B2)--V (A1)--V (B1)--V (B2)--V Eigenvalues -- 1.29646 1.54355 1.72504 1.87125 2.08919 1 1 C 1S 0.00000 0.00000 -0.04035 0.00000 0.00000 2 2S 0.00000 0.00000 -0.49173 0.00000 0.00000 3 3S 0.00000 0.00000 1.02809 0.00000 0.00000 4 4PX 0.08279 0.00000 0.00000 -0.22750 0.00000 5 4PY 0.00000 -0.01570 0.00000 0.00000 0.26035 6 4PZ 0.00000 0.00000 -0.07819 0.00000 0.00000 7 5PX 0.09281 0.00000 0.00000 -0.32323 0.00000 8 5PY 0.00000 1.08766 0.00000 0.00000 -0.34654 9 5PZ 0.00000 0.00000 -0.47710 0.00000 0.00000 10 6D 0 0.00000 0.00000 0.21256 0.00000 0.00000 11 6D+1 0.86476 0.00000 0.00000 0.58023 0.00000 12 6D-1 0.00000 -0.37458 0.00000 0.00000 1.00349 13 6D+2 0.00000 0.00000 -0.77618 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S 0.00000 -0.53782 -0.55804 0.00000 0.41539 16 2S 0.00000 -0.35789 -0.12203 0.00000 -0.08627 17 3PX -0.24610 0.00000 0.00000 0.77373 0.00000 18 3PY 0.00000 -0.35731 -0.01227 0.00000 0.04373 19 3PZ 0.00000 -0.46475 0.46279 0.00000 -0.63649 20 3 H 1S 0.00000 0.53782 -0.55804 0.00000 -0.41539 21 2S 0.00000 0.35789 -0.12203 0.00000 0.08627 22 3PX -0.24610 0.00000 0.00000 0.77373 0.00000 23 3PY 0.00000 -0.35731 0.01227 0.00000 0.04373 24 3PZ 0.00000 0.46475 0.46279 0.00000 0.63649 21 22 23 24 (A2)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 2.18184 2.22830 2.75844 2.92505 1 1 C 1S 0.00000 0.00803 0.00000 -0.05201 2 2S 0.00000 0.43349 0.00000 1.10205 3 3S 0.00000 0.15438 0.00000 1.70714 4 4PX 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 1.48120 0.00000 6 4PZ 0.00000 -0.36083 0.00000 -0.65019 7 5PX 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 1.01748 0.00000 9 5PZ 0.00000 -0.23585 0.00000 -0.29278 10 6D 0 0.00000 0.62976 0.00000 -0.72418 11 6D+1 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 -1.11687 0.00000 13 6D+2 0.00000 0.41057 0.00000 -1.43994 14 6D-2 1.08161 0.00000 0.00000 0.00000 15 2 H 1S 0.00000 0.09958 -1.16326 -1.42811 16 2S 0.00000 -0.24847 -0.63670 -0.44392 17 3PX -0.80656 0.00000 0.00000 0.00000 18 3PY 0.00000 0.67156 1.10287 0.97518 19 3PZ 0.00000 0.44876 -0.26963 -0.78783 20 3 H 1S 0.00000 0.09958 1.16326 -1.42811 21 2S 0.00000 -0.24847 0.63670 -0.44392 22 3PX 0.80656 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.67156 1.10287 -0.97518 24 3PZ 0.00000 0.44876 0.26963 -0.78783 Alpha Density Matrix: 1 2 3 4 5 1 1 C 1S 1.03536 2 2S -0.06801 0.17911 3 3S -0.09198 0.18732 0.22418 4 4PX 0.00000 0.00000 0.00000 0.38979 5 4PY 0.00000 0.00000 0.00000 0.00000 0.18424 6 4PZ -0.02648 0.07161 0.16685 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.31370 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.06805 9 5PZ -0.02370 0.06286 0.12880 0.00000 0.00000 10 6D 0 -0.00130 0.00200 0.00435 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00406 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00969 13 6D+2 -0.00147 0.00163 0.00571 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S -0.03729 0.06950 0.03534 0.00000 0.14178 16 2S -0.00049 0.00120 -0.01339 0.00000 0.04964 17 3PX 0.00000 0.00000 0.00000 0.01290 0.00000 18 3PY 0.00532 -0.00944 -0.00664 0.00000 -0.00747 19 3PZ -0.00335 0.00619 0.00776 0.00000 0.00527 20 3 H 1S -0.03729 0.06950 0.03534 0.00000 -0.14178 21 2S -0.00049 0.00120 -0.01339 0.00000 -0.04964 22 3PX 0.00000 0.00000 0.00000 0.01290 0.00000 23 3PY -0.00532 0.00944 0.00664 0.00000 -0.00747 24 3PZ -0.00335 0.00619 0.00776 0.00000 -0.00527 6 7 8 9 10 6 4PZ 0.33238 7 5PX 0.00000 0.25245 8 5PY 0.00000 0.00000 0.02513 9 5PZ 0.23339 0.00000 0.00000 0.16486 10 6D 0 0.00822 0.00000 0.00000 0.00579 0.00020 11 6D+1 0.00000 0.00327 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 -0.00358 0.00000 0.00000 13 6D+2 0.01384 0.00000 0.00000 0.00961 0.00034 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S -0.09632 0.00000 0.05236 -0.06069 -0.00225 16 2S -0.04789 0.00000 0.01833 -0.03274 -0.00117 17 3PX 0.00000 0.01038 0.00000 0.00000 0.00000 18 3PY 0.00702 0.00000 -0.00276 0.00408 0.00016 19 3PZ 0.00666 0.00000 0.00194 0.00504 0.00017 20 3 H 1S -0.09632 0.00000 -0.05236 -0.06069 -0.00225 21 2S -0.04789 0.00000 -0.01833 -0.03274 -0.00117 22 3PX 0.00000 0.01038 0.00000 0.00000 0.00000 23 3PY -0.00702 0.00000 -0.00276 -0.00408 -0.00016 24 3PZ 0.00666 0.00000 -0.00194 0.00504 0.00017 11 12 13 14 15 11 6D+1 0.00004 12 6D-1 0.00000 0.00051 13 6D+2 0.00000 0.00000 0.00059 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 H 1S 0.00000 -0.00746 -0.00475 0.00000 0.18688 16 2S 0.00000 -0.00261 -0.00209 0.00000 0.05843 17 3PX 0.00013 0.00000 0.00000 0.00000 0.00000 18 3PY 0.00000 0.00039 0.00038 0.00000 -0.01384 19 3PZ 0.00000 -0.00028 0.00024 0.00000 0.00476 20 3 H 1S 0.00000 0.00746 -0.00475 0.00000 -0.03131 21 2S 0.00000 0.00261 -0.00209 0.00000 -0.01797 22 3PX 0.00013 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00039 -0.00038 0.00000 0.00234 24 3PZ 0.00000 0.00028 0.00024 0.00000 -0.00335 16 17 18 19 20 16 2S 0.02109 17 3PX 0.00000 0.00043 18 3PY -0.00379 0.00000 0.00119 19 3PZ 0.00079 0.00000 -0.00039 0.00042 20 3 H 1S -0.01797 0.00000 -0.00234 -0.00335 0.18688 21 2S -0.00567 0.00000 0.00023 -0.00204 0.05843 22 3PX 0.00000 0.00043 0.00000 0.00000 0.00000 23 3PY -0.00023 0.00000 -0.00058 -0.00003 0.01384 24 3PZ -0.00204 0.00000 0.00003 0.00012 0.00476 21 22 23 24 21 2S 0.02109 22 3PX 0.00000 0.00043 23 3PY 0.00379 0.00000 0.00119 24 3PZ 0.00079 0.00000 0.00039 0.00042 Beta Density Matrix: 1 2 3 4 5 1 1 C 1S 1.02843 2 2S -0.05096 0.13718 3 3S -0.06197 0.11354 0.09436 4 4PX 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.18424 6 4PZ 0.02049 -0.04392 -0.03643 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 0.06805 9 5PZ 0.00982 -0.01957 -0.01624 0.00000 0.00000 10 6D 0 -0.00013 -0.00088 -0.00072 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 -0.00969 13 6D+2 0.00043 -0.00304 -0.00250 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S -0.04708 0.09357 0.07769 0.00000 0.14178 16 2S -0.00677 0.01665 0.01379 0.00000 0.04964 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PY 0.00585 -0.01073 -0.00892 0.00000 -0.00747 19 3PZ -0.00221 0.00338 0.00282 0.00000 0.00527 20 3 H 1S -0.04708 0.09357 0.07769 0.00000 -0.14178 21 2S -0.00677 0.01665 0.01379 0.00000 -0.04964 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.00585 0.01073 0.00892 0.00000 -0.00747 24 3PZ -0.00221 0.00338 0.00282 0.00000 -0.00527 6 7 8 9 10 6 4PZ 0.01408 7 5PX 0.00000 0.00000 8 5PY 0.00000 0.00000 0.02513 9 5PZ 0.00627 0.00000 0.00000 0.00280 10 6D 0 0.00028 0.00000 0.00000 0.00012 0.00001 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 -0.00358 0.00000 0.00000 13 6D+2 0.00097 0.00000 0.00000 0.00043 0.00002 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S -0.03001 0.00000 0.05236 -0.01338 -0.00059 16 2S -0.00533 0.00000 0.01833 -0.00238 -0.00011 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PY 0.00344 0.00000 -0.00276 0.00154 0.00007 19 3PZ -0.00109 0.00000 0.00194 -0.00049 -0.00002 20 3 H 1S -0.03001 0.00000 -0.05236 -0.01338 -0.00059 21 2S -0.00533 0.00000 -0.01833 -0.00238 -0.00011 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.00344 0.00000 -0.00276 -0.00154 -0.00007 24 3PZ -0.00109 0.00000 -0.00194 -0.00049 -0.00002 11 12 13 14 15 11 6D+1 0.00000 12 6D-1 0.00000 0.00051 13 6D+2 0.00000 0.00000 0.00007 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 H 1S 0.00000 -0.00746 -0.00207 0.00000 0.17307 16 2S 0.00000 -0.00261 -0.00037 0.00000 0.04956 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PY 0.00000 0.00039 0.00024 0.00000 -0.01309 19 3PZ 0.00000 -0.00028 -0.00007 0.00000 0.00637 20 3 H 1S 0.00000 0.00746 -0.00207 0.00000 -0.04512 21 2S 0.00000 0.00261 -0.00037 0.00000 -0.02684 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00039 -0.00024 0.00000 0.00159 24 3PZ 0.00000 0.00028 -0.00007 0.00000 -0.00173 16 17 18 19 20 16 2S 0.01540 17 3PX 0.00000 0.00000 18 3PY -0.00332 0.00000 0.00115 19 3PZ 0.00183 0.00000 -0.00048 0.00023 20 3 H 1S -0.02684 0.00000 -0.00159 -0.00173 0.17307 21 2S -0.01135 0.00000 0.00071 -0.00101 0.04956 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.00071 0.00000 -0.00054 0.00005 0.01309 24 3PZ -0.00101 0.00000 -0.00005 -0.00007 0.00637 21 22 23 24 21 2S 0.01540 22 3PX 0.00000 0.00000 23 3PY 0.00332 0.00000 0.00115 24 3PZ 0.00183 0.00000 0.00048 0.00023 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.06379 2 2S -0.02453 0.31628 3 3S -0.02765 0.24081 0.31855 4 4PX 0.00000 0.00000 0.00000 0.38979 5 4PY 0.00000 0.00000 0.00000 0.00000 0.36849 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.16650 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.07223 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 -0.00455 0.05621 0.05234 0.00000 0.10404 16 2S -0.00066 0.00850 0.00030 0.00000 0.01909 17 3PX 0.00000 0.00000 0.00000 0.00293 0.00000 18 3PY -0.00106 0.00757 0.00350 0.00000 0.00469 19 3PZ -0.00022 0.00153 0.00102 0.00000 0.00243 20 3 H 1S -0.00455 0.05621 0.05234 0.00000 0.10404 21 2S -0.00066 0.00850 0.00030 0.00000 0.01909 22 3PX 0.00000 0.00000 0.00000 0.00293 0.00000 23 3PY -0.00106 0.00757 0.00350 0.00000 0.00469 24 3PZ -0.00022 0.00153 0.00102 0.00000 0.00243 6 7 8 9 10 6 4PZ 0.34646 7 5PX 0.00000 0.25245 8 5PY 0.00000 0.00000 0.05026 9 5PZ 0.12721 0.00000 0.00000 0.16765 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00021 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 0.01975 0.00000 0.05432 0.01637 0.00031 16 2S 0.00436 0.00000 0.01789 0.00730 0.00003 17 3PX 0.00000 0.00305 0.00000 0.00000 0.00000 18 3PY 0.00241 0.00000 -0.00018 0.00062 -0.00002 19 3PZ 0.00072 0.00000 0.00043 0.00112 -0.00004 20 3 H 1S 0.01975 0.00000 0.05432 0.01637 0.00031 21 2S 0.00436 0.00000 0.01789 0.00730 0.00003 22 3PX 0.00000 0.00305 0.00000 0.00000 0.00000 23 3PY 0.00241 0.00000 -0.00018 0.00062 -0.00002 24 3PZ 0.00072 0.00000 0.00043 0.00112 -0.00004 11 12 13 14 15 11 6D+1 0.00004 12 6D-1 0.00000 0.00102 13 6D+2 0.00000 0.00000 0.00066 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 H 1S 0.00000 0.00378 0.00203 0.00000 0.35995 16 2S 0.00000 0.00025 0.00014 0.00000 0.07396 17 3PX -0.00002 0.00000 0.00000 0.00000 0.00000 18 3PY 0.00000 0.00017 0.00003 0.00000 0.00000 19 3PZ 0.00000 -0.00014 -0.00003 0.00000 0.00000 20 3 H 1S 0.00000 0.00378 0.00203 0.00000 -0.00231 21 2S 0.00000 0.00025 0.00014 0.00000 -0.00772 22 3PX -0.00002 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00017 0.00003 0.00000 0.00015 24 3PZ 0.00000 -0.00014 -0.00003 0.00000 0.00000 16 17 18 19 20 16 2S 0.03648 17 3PX 0.00000 0.00043 18 3PY 0.00000 0.00000 0.00233 19 3PZ 0.00000 0.00000 0.00000 0.00066 20 3 H 1S -0.00772 0.00000 0.00015 0.00000 0.35995 21 2S -0.00719 0.00000 -0.00012 0.00000 0.07396 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.00012 0.00000 0.00006 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 21 2S 0.03648 22 3PX 0.00000 0.00043 23 3PY 0.00000 0.00000 0.00233 24 3PZ 0.00000 0.00000 0.00000 0.00066 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.99862 0.99943 0.99919 0.00023 2 2S 0.68021 0.37315 0.30706 0.06609 3 3S 0.64602 0.37501 0.27101 0.10400 4 4PX 0.56216 0.56216 0.00000 0.56216 5 4PY 0.70122 0.35061 0.35061 0.00000 6 4PZ 0.52815 0.49918 0.02897 0.47020 7 5PX 0.42506 0.42506 0.00000 0.42506 8 5PY 0.26740 0.13370 0.13370 0.00000 9 5PZ 0.34570 0.33257 0.01313 0.31944 10 6D 0 0.00077 0.00063 0.00014 0.00048 11 6D+1 -0.00001 -0.00001 0.00000 -0.00001 12 6D-1 0.00915 0.00458 0.00458 0.00000 13 6D+2 0.00498 0.00359 0.00139 0.00220 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 H 1S 0.72864 0.37246 0.35618 0.01629 16 2S 0.15262 0.07570 0.07691 -0.00121 17 3PX 0.00639 0.00639 0.00000 0.00639 18 3PY 0.02017 0.01023 0.00994 0.00029 19 3PZ 0.00747 0.00539 0.00208 0.00331 20 3 H 1S 0.72864 0.37246 0.35618 0.01629 21 2S 0.15262 0.07570 0.07691 -0.00121 22 3PX 0.00639 0.00639 0.00000 0.00639 23 3PY 0.02017 0.01023 0.00994 0.00029 24 3PZ 0.00747 0.00539 0.00208 0.00331 Condensed to atoms (all electrons): 1 2 3 1 C 5.384801 0.392314 0.392314 2 H 0.392314 0.547777 -0.024805 3 H 0.392314 -0.024805 0.547777 Atomic-Atomic Spin Densities. 1 2 3 1 C 1.976435 -0.013289 -0.013289 2 H -0.013289 0.032303 0.006058 3 H -0.013289 0.006058 0.032303 Mulliken charges and spin densities: 1 2 1 C -0.169429 1.949857 2 H 0.084714 0.025072 3 H 0.084714 0.025072 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.000000 2.000000 Electronic spatial extent (au): = 23.9594 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.5416 Tot= 0.5416 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.0282 YY= -5.8575 ZZ= -7.5466 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8841 YY= 1.2866 ZZ= -0.4025 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.8431 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2949 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.9044 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.0191 YYYY= -12.9945 ZZZZ= -9.6611 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.2247 XXZZ= -3.1276 YYZZ= -3.9426 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.140519694204D+00 E-N=-1.027517764059D+02 KE= 3.888099585440D+01 Symmetry A1 KE= 3.580933716206D+01 Symmetry A2 KE= 3.211248695912D-35 Symmetry B1 KE= 1.154672654703D+00 Symmetry B2 KE= 1.916986037637D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -11.268214 16.039785 2 (A1)--O -0.939172 1.248400 3 (B2)--O -0.621200 0.958493 4 (A1)--O -0.445194 1.232968 5 (B1)--O -0.400459 1.154673 6 (A1)--V 0.197953 0.652455 7 (B2)--V 0.255913 0.548148 8 (A1)--V 0.587316 1.282193 9 (B2)--V 0.657532 1.159408 10 (B1)--V 0.671275 1.861497 11 (A1)--V 0.675305 1.906407 12 (B2)--V 0.898101 2.206016 13 (A1)--V 0.994923 2.060302 14 (A2)--V 1.155705 1.700168 15 (A1)--V 1.284055 1.849942 16 (B1)--V 1.296460 1.864097 17 (B2)--V 1.543545 2.030415 18 (A1)--V 1.725041 2.282633 19 (B1)--V 1.871251 2.311361 20 (B2)--V 2.089187 2.648075 21 (A2)--V 2.181840 2.621420 22 (A1)--V 2.228296 2.824163 23 (B2)--V 2.758435 4.511894 24 (A1)--V 2.925046 4.249825 Total kinetic energy from orbitals= 4.126863607747D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.39661 222.93469 79.54864 74.36301 2 H(1) 0.01196 26.73086 9.53824 8.91646 3 H(1) 0.01196 26.73086 9.53824 8.91646 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.679515 -1.057911 0.378396 2 Atom -0.052328 0.093725 -0.041397 3 Atom -0.052328 0.093725 -0.041397 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 -0.080458 3 Atom 0.000000 0.000000 0.080458 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.0579 -141.961 -50.655 -47.353 0.0000 1.0000 0.0000 1 C(13) Bbb 0.3784 50.777 18.119 16.937 0.0000 0.0000 1.0000 Bcc 0.6795 91.184 32.537 30.416 1.0000 0.0000 0.0000 Baa -0.0789 -42.096 -15.021 -14.042 0.0000 0.4225 0.9064 2 H(1) Bbb -0.0523 -27.920 -9.962 -9.313 1.0000 0.0000 0.0000 Bcc 0.1312 70.016 24.983 23.355 0.0000 0.9064 -0.4225 Baa -0.0789 -42.096 -15.021 -14.042 0.0000 -0.4225 0.9064 3 H(1) Bbb -0.0523 -27.920 -9.962 -9.313 1.0000 0.0000 0.0000 Bcc 0.1312 70.016 24.983 23.355 0.0000 0.9064 0.4225 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Mar 25 23:47:09 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H2(3)\LOOS\25-Mar-2019 \0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\C\H,1,1.08097342\H, 1,1.08097342,2,133.83742404\\Version=ES64L-G09RevD.01\State=3-B1\HF=-3 8.9214315\MP2=-39.0190889\MP3=-39.0363012\PUHF=-38.9214315\PMP2-0=-39. 0190889\MP4SDQ=-39.0389643\CCSD=-39.0397029\CCSD(T)=-39.0414868\RMSD=1 .663e-09\PG=C02V [C2(C1),SGV(H2)]\\@ ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. -- AGNES ALLEN'S LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 5.9 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 25 23:47:09 2019.