Entering Gaussian System, Link 0=g09 Input=CH2_1A1.inp Output=CH2_1A1.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39843.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39844. 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 23:46:45 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 CH H 1 CH 2 HCH Variables: CH 1.11793 HCH 99.85526 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 23:46:45 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 1.117929 3 1 0 1.101432 0.000000 -0.191345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.117929 0.000000 3 H 1.117929 1.710950 0.000000 Stoichiometry CH2 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 0.179918 2 1 0 0.000000 0.855475 -0.539754 3 1 0 0.000000 -0.855475 -0.539754 --------------------------------------------------------------------- Rotational constants (GHZ): 565.4115341 342.5999304 213.3342582 Leave Link 202 at Mon Mar 25 23:46:45 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 0.339995817360 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 0.339995817360 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 0.339995817360 0.1596000000D+00 0.1000000000D+01 Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.339995817360 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 0.339995817360 0.1517000000D+00 0.1000000000D+01 Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.339995817360 0.5500000000D+00 0.1000000000D+01 Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 1.616613727611 -1.019987452081 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 1.616613727611 -1.019987452081 0.1220000000D+00 0.1000000000D+01 Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 1.616613727611 -1.019987452081 0.7270000000D+00 0.1000000000D+01 Atom H3 Shell 10 S 3 bf 20 - 20 0.000000000000 -1.616613727611 -1.019987452081 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 -1.616613727611 -1.019987452081 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 12 P 1 bf 22 - 24 0.000000000000 -1.616613727611 -1.019987452081 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 4 alpha electrons 4 beta electrons nuclear repulsion energy 5.9895466256 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 23:46:45 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= 4.66D-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 23:46:45 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 23:46:45 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= -38.9077988861877 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Leave Link 401 at Mon Mar 25 23:46:46 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= -38.8604413466763 DIIS: error= 2.93D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -38.8604413466763 IErMin= 1 ErrMin= 2.93D-02 ErrMax= 2.93D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-02 BMatP= 2.35D-02 IDIUse=3 WtCom= 7.07D-01 WtEn= 2.93D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.489 Goal= None Shift= 0.000 GapD= 0.489 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=5.93D-03 MaxDP=6.69D-02 OVMax= 6.69D-02 Cycle 2 Pass 1 IDiag 1: E= -38.8797457541194 Delta-E= -0.019304407443 Rises=F Damp=F DIIS: error= 6.12D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -38.8797457541194 IErMin= 2 ErrMin= 6.12D-03 ErrMax= 6.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-03 BMatP= 2.35D-02 IDIUse=3 WtCom= 9.39D-01 WtEn= 6.12D-02 Coeff-Com: 0.836D-01 0.916D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.785D-01 0.921D+00 Gap= 0.458 Goal= None Shift= 0.000 RMSDP=1.67D-03 MaxDP=2.28D-02 DE=-1.93D-02 OVMax= 1.30D-02 Cycle 3 Pass 1 IDiag 1: E= -38.8807479081492 Delta-E= -0.001002154030 Rises=F Damp=F DIIS: error= 1.22D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -38.8807479081492 IErMin= 3 ErrMin= 1.22D-03 ErrMax= 1.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-05 BMatP= 1.08D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02 Coeff-Com: -0.185D-01 0.438D-01 0.975D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.182D-01 0.432D-01 0.975D+00 Gap= 0.456 Goal= None Shift= 0.000 RMSDP=2.38D-04 MaxDP=2.29D-03 DE=-1.00D-03 OVMax= 2.89D-03 Cycle 4 Pass 1 IDiag 1: E= -38.8807855490532 Delta-E= -0.000037640904 Rises=F Damp=F DIIS: error= 2.09D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -38.8807855490532 IErMin= 4 ErrMin= 2.09D-04 ErrMax= 2.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.55D-07 BMatP= 2.20D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03 Coeff-Com: 0.541D-02-0.313D-01-0.324D+00 0.135D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.540D-02-0.312D-01-0.323D+00 0.135D+01 Gap= 0.456 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=8.25D-04 DE=-3.76D-05 OVMax= 1.09D-03 Cycle 5 Pass 1 IDiag 1: E= -38.8807880727399 Delta-E= -0.000002523687 Rises=F Damp=F DIIS: error= 3.65D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -38.8807880727399 IErMin= 5 ErrMin= 3.65D-05 ErrMax= 3.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-08 BMatP= 9.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-02 0.786D-02 0.785D-01-0.412D+00 0.133D+01 Coeff: -0.121D-02 0.786D-02 0.785D-01-0.412D+00 0.133D+01 Gap= 0.456 Goal= None Shift= 0.000 RMSDP=2.93D-05 MaxDP=2.58D-04 DE=-2.52D-06 OVMax= 2.52D-04 Cycle 6 Pass 1 IDiag 1: E= -38.8807881445023 Delta-E= -0.000000071762 Rises=F Damp=F DIIS: error= 6.58D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -38.8807881445023 IErMin= 6 ErrMin= 6.58D-06 ErrMax= 6.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-10 BMatP= 1.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-03-0.153D-02-0.143D-01 0.787D-01-0.341D+00 0.128D+01 Coeff: 0.219D-03-0.153D-02-0.143D-01 0.787D-01-0.341D+00 0.128D+01 Gap= 0.456 Goal= None Shift= 0.000 RMSDP=5.07D-06 MaxDP=5.28D-05 DE=-7.18D-08 OVMax= 4.26D-05 Cycle 7 Pass 1 IDiag 1: E= -38.8807881464723 Delta-E= -0.000000001970 Rises=F Damp=F DIIS: error= 1.71D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -38.8807881464723 IErMin= 7 ErrMin= 1.71D-06 ErrMax= 1.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-11 BMatP= 4.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.400D-04 0.282D-03 0.257D-02-0.150D-01 0.930D-01-0.586D+00 Coeff-Com: 0.151D+01 Coeff: -0.400D-04 0.282D-03 0.257D-02-0.150D-01 0.930D-01-0.586D+00 Coeff: 0.151D+01 Gap= 0.456 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=8.90D-06 DE=-1.97D-09 OVMax= 1.01D-05 Cycle 8 Pass 1 IDiag 1: E= -38.8807881465993 Delta-E= -0.000000000127 Rises=F Damp=F DIIS: error= 1.69D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -38.8807881465993 IErMin= 8 ErrMin= 1.69D-07 ErrMax= 1.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-13 BMatP= 3.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.868D-06-0.644D-05-0.374D-04 0.385D-03-0.875D-02 0.952D-01 Coeff-Com: -0.352D+00 0.126D+01 Coeff: 0.868D-06-0.644D-05-0.374D-04 0.385D-03-0.875D-02 0.952D-01 Coeff: -0.352D+00 0.126D+01 Gap= 0.456 Goal= None Shift= 0.000 RMSDP=6.01D-08 MaxDP=7.07D-07 DE=-1.27D-10 OVMax= 8.20D-07 Cycle 9 Pass 1 IDiag 1: E= -38.8807881466006 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.28D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -38.8807881466006 IErMin= 9 ErrMin= 1.28D-08 ErrMax= 1.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-15 BMatP= 4.61D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.743D-06-0.516D-05-0.508D-04 0.243D-03 0.300D-03-0.126D-01 Coeff-Com: 0.596D-01-0.291D+00 0.124D+01 Coeff: 0.743D-06-0.516D-05-0.508D-04 0.243D-03 0.300D-03-0.126D-01 Coeff: 0.596D-01-0.291D+00 0.124D+01 Gap= 0.456 Goal= None Shift= 0.000 RMSDP=4.71D-09 MaxDP=3.30D-08 DE=-1.32D-12 OVMax= 5.04D-08 SCF Done: E(ROHF) = -38.8807881466 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0018 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 3.881068707351D+01 PE=-1.022916397317D+02 EE= 1.861061788596D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 25 23:46:46 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 = 0.0000 = 0.0000 S= 0.0000 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 1.34D-04 Largest core mixing into a valence orbital is 4.07D-05 Largest valence mixing into a core orbital is 1.34D-04 Largest core mixing into a valence orbital is 4.07D-05 Range of M.O.s used for correlation: 2 24 NBasis= 24 NAE= 4 NBE= 4 NFC= 1 NFV= 0 NROrb= 23 NOA= 3 NOB= 3 NVA= 20 NVB= 20 Singles contribution to E2= -0.4076271863D-16 Leave Link 801 at Mon Mar 25 23:46:46 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= 3 LenV= 33378391 LASXX= 4256 LTotXX= 4256 LenRXX= 9392 LTotAB= 5136 MaxLAS= 17388 LenRXY= 0 NonZer= 13648 LenScr= 720896 LnRSAI= 17388 LnScr1= 720896 LExtra= 0 Total= 1468572 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 3. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 3 LenV= 33378391 LASXX= 4256 LTotXX= 4256 LenRXX= 8068 LTotAB= 3812 MaxLAS= 17388 LenRXY= 0 NonZer= 12324 LenScr= 720896 LnRSAI= 17388 LnScr1= 720896 LExtra= 0 Total= 1467248 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 3. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2984475343D-02 E2= -0.8177268825D-02 alpha-beta T2 = 0.3530601211D-01 E2= -0.9425174112D-01 beta-beta T2 = 0.2984475343D-02 E2= -0.8177268825D-02 ANorm= 0.1020428813D+01 E2 = -0.1106062788D+00 EUMP2 = -0.38991394425369D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.38880788147D+02 E(PMP2)= -0.38991394425D+02 Leave Link 804 at Mon Mar 25 23:46:46 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= 9 NAA= 3 NBB= 3. DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. MP4(R+Q)= 0.22959217D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.5546634D-02 conv= 1.00D-05. RLE energy= -0.1086419102 E3= -0.20959330D-01 EROMP3= -0.39012353756D+02 E4(SDQ)= -0.42771941D-02 ROMP4(SDQ)= -0.39016630950D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.10860639 E(Corr)= -38.989394539 NORM(A)= 0.10196192D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 1.6262835D-01 conv= 1.00D-05. RLE energy= -0.1107450253 DE(Corr)= -0.12920295 E(CORR)= -39.009991093 Delta=-2.06D-02 NORM(A)= 0.10204809D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 1.5205921D-01 conv= 1.00D-05. RLE energy= -0.1155588998 DE(Corr)= -0.12974602 E(CORR)= -39.010534165 Delta=-5.43D-04 NORM(A)= 0.10228710D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 1.2627507D-01 conv= 1.00D-05. RLE energy= -0.1279644168 DE(Corr)= -0.13124652 E(CORR)= -39.012034665 Delta=-1.50D-03 NORM(A)= 0.10312447D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 5.8520343D-02 conv= 1.00D-05. RLE energy= -0.1388733971 DE(Corr)= -0.13527159 E(CORR)= -39.016059736 Delta=-4.03D-03 NORM(A)= 0.10415582D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 4.6360153D-03 conv= 1.00D-05. RLE energy= -0.1386406566 DE(Corr)= -0.13875801 E(CORR)= -39.019546157 Delta=-3.49D-03 NORM(A)= 0.10414471D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 1.6387493D-03 conv= 1.00D-05. RLE energy= -0.1387186829 DE(Corr)= -0.13867859 E(CORR)= -39.019466735 Delta= 7.94D-05 NORM(A)= 0.10416724D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 5.0336022D-04 conv= 1.00D-05. RLE energy= -0.1387252808 DE(Corr)= -0.13871689 E(CORR)= -39.019505038 Delta=-3.83D-05 NORM(A)= 0.10417008D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 1.0519786D-04 conv= 1.00D-05. RLE energy= -0.1387207639 DE(Corr)= -0.13872296 E(CORR)= -39.019511104 Delta=-6.07D-06 NORM(A)= 0.10416907D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 3.8766877D-05 conv= 1.00D-05. RLE energy= -0.1387199163 DE(Corr)= -0.13872045 E(CORR)= -39.019508596 Delta= 2.51D-06 NORM(A)= 0.10416890D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 1.5345141D-05 conv= 1.00D-05. RLE energy= -0.1387201045 DE(Corr)= -0.13872003 E(CORR)= -39.019508177 Delta= 4.19D-07 NORM(A)= 0.10416898D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 5.0108953D-06 conv= 1.00D-05. RLE energy= -0.1387202235 DE(Corr)= -0.13872014 E(CORR)= -39.019508288 Delta=-1.11D-07 NORM(A)= 0.10416903D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 1.8863228D-06 conv= 1.00D-05. RLE energy= -0.1387202931 DE(Corr)= -0.13872025 E(CORR)= -39.019508396 Delta=-1.09D-07 NORM(A)= 0.10416904D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 5.5359517D-07 conv= 1.00D-05. RLE energy= -0.1387202964 DE(Corr)= -0.13872030 E(CORR)= -39.019508443 Delta=-4.67D-08 NORM(A)= 0.10416904D+01 CI/CC converged in 14 iterations to DelEn=-4.67D-08 Conv= 1.00D-07 ErrA1= 5.54D-07 Conv= 1.00D-05 Dominant configurations: *********************** Spin Case I J A B Value ABAB 4 4 5 5 -0.136127D+00 Largest amplitude= 1.36D-01 Time for triples= 1.63 seconds. T4(CCSD)= -0.29440140D-02 T5(CCSD)= 0.23593423D-04 CCSD(T)= -0.39022428864D+02 Discarding MO integrals. Leave Link 913 at Mon Mar 25 23:46:56 2019, MaxMem= 33554432 cpu: 4.1 (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) Virtual (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.29613 -0.88772 -0.55232 -0.39369 Alpha virt. eigenvalues -- 0.06236 0.19439 0.25925 0.58312 0.69688 Alpha virt. eigenvalues -- 0.73767 0.78727 0.85894 1.00758 1.19050 Alpha virt. eigenvalues -- 1.21700 1.28296 1.74329 1.77009 1.92729 Alpha virt. eigenvalues -- 1.99579 2.02931 2.29434 2.63470 2.73756 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--V Eigenvalues -- -11.29613 -0.88772 -0.55232 -0.39369 0.06236 1 1 C 1S 0.99751 -0.18124 0.00000 -0.09443 0.00000 2 2S 0.01625 0.38885 0.00000 0.21429 0.00000 3 3S -0.00509 0.31132 0.00000 0.42097 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.43792 5 4PY 0.00000 0.00000 0.43689 0.00000 0.00000 6 4PZ -0.00305 -0.12605 0.00000 0.49461 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.68503 8 5PY 0.00000 0.00000 0.18828 0.00000 0.00000 9 5PZ 0.00139 -0.02197 0.00000 0.37160 0.00000 10 6D 0 0.00059 0.00773 0.00000 -0.03100 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.03021 12 6D-1 0.00000 0.00000 -0.04709 0.00000 0.00000 13 6D+2 -0.00106 -0.00715 0.00000 0.00989 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S -0.00080 0.24374 0.32113 -0.15628 0.00000 16 2S 0.00133 0.03914 0.14758 -0.07328 0.00000 17 3PX 0.00000 0.00000 0.00000 0.00000 0.01626 18 3PY 0.00083 -0.02545 -0.00847 0.01119 0.00000 19 3PZ -0.00061 0.01550 0.01689 0.00833 0.00000 20 3 H 1S -0.00080 0.24374 -0.32113 -0.15628 0.00000 21 2S 0.00133 0.03914 -0.14758 -0.07328 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.01626 23 3PY -0.00083 0.02545 -0.00847 -0.01119 0.00000 24 3PZ -0.00061 0.01550 -0.01689 0.00833 0.00000 6 7 8 9 10 (A1)--V (B2)--V (B2)--V (A1)--V (B1)--V Eigenvalues -- 0.19439 0.25925 0.58312 0.69688 0.73767 1 1 C 1S -0.10180 0.00000 0.00000 0.06064 0.00000 2 2S 0.08162 0.00000 0.00000 -0.23579 0.00000 3 3S 1.80956 0.00000 0.00000 -0.54637 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 1.08085 5 4PY 0.00000 -0.34580 -0.24413 0.00000 0.00000 6 4PZ -0.20515 0.00000 0.00000 -0.76768 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 -0.98109 8 5PY 0.00000 -1.24082 1.07541 0.00000 0.00000 9 5PZ -0.77954 0.00000 0.00000 1.39309 0.00000 10 6D 0 0.02015 0.00000 0.00000 0.00176 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01157 12 6D-1 0.00000 0.04379 0.13135 0.00000 0.00000 13 6D+2 -0.02140 0.00000 0.00000 -0.06649 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S -0.01304 0.04091 -0.69018 0.43604 0.00000 16 2S -1.36284 1.73860 0.20147 0.22796 0.00000 17 3PX 0.00000 0.00000 0.00000 0.00000 0.05676 18 3PY 0.01687 -0.02143 -0.00207 -0.02745 0.00000 19 3PZ -0.00996 0.01103 0.02631 0.01411 0.00000 20 3 H 1S -0.01304 -0.04091 0.69018 0.43604 0.00000 21 2S -1.36284 -1.73860 -0.20147 0.22796 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.05676 23 3PY -0.01687 -0.02143 -0.00207 0.02745 0.00000 24 3PZ -0.00996 -0.01103 -0.02631 0.01411 0.00000 11 12 13 14 15 (A1)--V (B2)--V (A1)--V (A1)--V (A2)--V Eigenvalues -- 0.78727 0.85894 1.00758 1.19050 1.21700 1 1 C 1S 0.04394 0.00000 -0.01024 -0.01525 0.00000 2 2S 0.07020 0.00000 -1.79308 -0.28861 0.00000 3 3S -0.06245 0.00000 3.51263 0.65358 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 -0.88596 0.00000 0.00000 0.00000 6 4PZ 0.53879 0.00000 0.12415 -0.13598 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 1.61423 0.00000 0.00000 0.00000 9 5PZ -0.19403 0.00000 -0.94881 -0.35862 0.00000 10 6D 0 0.01673 0.00000 0.03796 -0.61228 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 -0.30141 0.00000 0.00000 0.00000 13 6D+2 -0.28015 0.00000 0.03870 -0.04486 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.65353 15 2 H 1S 0.71320 0.32127 -0.09465 -0.19074 0.00000 16 2S -0.47885 -1.42690 -1.17189 -0.14884 0.00000 17 3PX 0.00000 0.00000 0.00000 0.00000 0.36417 18 3PY 0.19397 0.14224 0.10019 0.22130 0.00000 19 3PZ -0.03356 -0.18473 -0.15559 0.28288 0.00000 20 3 H 1S 0.71320 -0.32127 -0.09465 -0.19074 0.00000 21 2S -0.47885 1.42690 -1.17189 -0.14884 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 -0.36417 23 3PY -0.19397 0.14224 -0.10019 -0.22130 0.00000 24 3PZ -0.03356 0.18473 -0.15559 0.28288 0.00000 16 17 18 19 20 (B1)--V (A1)--V (B2)--V (B2)--V (A2)--V Eigenvalues -- 1.28296 1.74329 1.77009 1.92729 1.99579 1 1 C 1S 0.00000 -0.04756 0.00000 0.00000 0.00000 2 2S 0.00000 -0.64642 0.00000 0.00000 0.00000 3 3S 0.00000 1.43315 0.00000 0.00000 0.00000 4 4PX 0.14082 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 -0.11407 0.23750 0.00000 6 4PZ 0.00000 0.07132 0.00000 0.00000 0.00000 7 5PX 0.12383 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 -0.36163 -0.47848 0.00000 9 5PZ 0.00000 -0.70384 0.00000 0.00000 0.00000 10 6D 0 0.00000 0.24942 0.00000 0.00000 0.00000 11 6D+1 0.74284 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 -0.17266 0.87865 0.00000 13 6D+2 0.00000 -0.97703 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.92640 15 2 H 1S 0.00000 -0.66526 0.04296 0.56934 0.00000 16 2S 0.00000 -0.24996 0.11694 -0.17743 0.00000 17 3PX -0.32202 0.00000 0.00000 0.00000 -0.72439 18 3PY 0.00000 -0.13138 0.49586 0.34642 0.00000 19 3PZ 0.00000 0.11587 0.58897 -0.18992 0.00000 20 3 H 1S 0.00000 -0.66526 -0.04296 -0.56934 0.00000 21 2S 0.00000 -0.24996 -0.11694 0.17743 0.00000 22 3PX -0.32202 0.00000 0.00000 0.00000 0.72439 23 3PY 0.00000 0.13138 0.49586 0.34642 0.00000 24 3PZ 0.00000 0.11587 -0.58897 0.18992 0.00000 21 22 23 24 (B1)--V (A1)--V (A1)--V (B2)--V Eigenvalues -- 2.02931 2.29434 2.63470 2.73756 1 1 C 1S 0.00000 -0.01623 -0.06640 0.00000 2 2S 0.00000 -0.20492 0.79333 0.00000 3 3S 0.00000 0.54483 1.61980 0.00000 4 4PX -0.17180 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 -1.22253 6 4PZ 0.00000 -0.10216 -0.97627 0.00000 7 5PX -0.33667 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 -0.95268 9 5PZ 0.00000 -0.52409 -0.63460 0.00000 10 6D 0 0.00000 1.01746 0.21289 0.00000 11 6D+1 0.81658 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 1.47268 13 6D+2 0.00000 0.41289 -0.73272 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 H 1S 0.00000 -0.15009 -0.98940 1.22694 16 2S 0.00000 -0.16837 -0.54704 0.59390 17 3PX 0.77970 0.00000 0.00000 0.00000 18 3PY 0.00000 0.51683 0.88164 -0.86327 19 3PZ 0.00000 0.65302 -0.69326 0.78008 20 3 H 1S 0.00000 -0.15009 -0.98940 -1.22694 21 2S 0.00000 -0.16837 -0.54704 -0.59390 22 3PX 0.77970 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.51683 -0.88164 -0.86327 24 3PZ 0.00000 0.65302 -0.69326 -0.78008 Alpha Density Matrix: 1 2 3 4 5 1 1 C 1S 1.03680 2 2S -0.07450 0.19739 3 3S -0.10125 0.21118 0.27417 4 4PX 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.19087 6 4PZ -0.02691 0.05692 0.16899 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 0.08226 9 5PZ -0.02973 0.07111 0.14958 0.00000 0.00000 10 6D 0 0.00212 -0.00363 -0.01065 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 -0.02057 13 6D+2 -0.00070 -0.00068 0.00194 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S -0.03021 0.06127 0.01009 0.00000 0.14030 16 2S 0.00116 -0.00046 -0.01867 0.00000 0.06448 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PY 0.00438 -0.00749 -0.00322 0.00000 -0.00370 19 3PZ -0.00421 0.00780 0.00834 0.00000 0.00738 20 3 H 1S -0.03021 0.06127 0.01009 0.00000 -0.14030 21 2S 0.00116 -0.00046 -0.01867 0.00000 -0.06448 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.00438 0.00749 0.00322 0.00000 -0.00370 24 3PZ -0.00421 0.00780 0.00834 0.00000 -0.00738 6 7 8 9 10 6 4PZ 0.26054 7 5PX 0.00000 0.00000 8 5PY 0.00000 0.00000 0.03545 9 5PZ 0.18656 0.00000 0.00000 0.13857 10 6D 0 -0.01631 0.00000 0.00000 -0.01169 0.00102 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 -0.00887 0.00000 0.00000 13 6D+2 0.00580 0.00000 0.00000 0.00383 -0.00036 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S -0.10802 0.00000 0.06046 -0.06343 0.00673 16 2S -0.04118 0.00000 0.02779 -0.02809 0.00258 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PY 0.00874 0.00000 -0.00159 0.00472 -0.00054 19 3PZ 0.00217 0.00000 0.00318 0.00276 -0.00014 20 3 H 1S -0.10802 0.00000 -0.06046 -0.06343 0.00673 21 2S -0.04118 0.00000 -0.02779 -0.02809 0.00258 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.00874 0.00000 -0.00159 -0.00472 0.00054 24 3PZ 0.00217 0.00000 -0.00318 0.00276 -0.00014 11 12 13 14 15 11 6D+1 0.00000 12 6D-1 0.00000 0.00222 13 6D+2 0.00000 0.00000 0.00015 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 H 1S 0.00000 -0.01512 -0.00329 0.00000 0.18696 16 2S 0.00000 -0.00695 -0.00101 0.00000 0.06838 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PY 0.00000 0.00040 0.00029 0.00000 -0.01067 19 3PZ 0.00000 -0.00080 -0.00003 0.00000 0.00790 20 3 H 1S 0.00000 0.01512 -0.00329 0.00000 -0.01929 21 2S 0.00000 0.00695 -0.00101 0.00000 -0.02640 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00040 -0.00029 0.00000 0.00523 24 3PZ 0.00000 0.00080 -0.00003 0.00000 -0.00295 16 17 18 19 20 16 2S 0.02868 17 3PX 0.00000 0.00000 18 3PY -0.00307 0.00000 0.00085 19 3PZ 0.00249 0.00000 -0.00044 0.00060 20 3 H 1S -0.02640 0.00000 -0.00523 -0.00295 0.18696 21 2S -0.01488 0.00000 -0.00057 -0.00250 0.06838 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00057 0.00000 -0.00070 0.00016 0.01067 24 3PZ -0.00250 0.00000 -0.00016 0.00002 0.00790 21 22 23 24 21 2S 0.02868 22 3PX 0.00000 0.00000 23 3PY 0.00307 0.00000 0.00085 24 3PZ 0.00249 0.00000 0.00044 0.00060 Beta Density Matrix: 1 2 3 4 5 1 1 C 1S 1.03680 2 2S -0.07450 0.19739 3 3S -0.10125 0.21118 0.27417 4 4PX 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.19087 6 4PZ -0.02691 0.05692 0.16899 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 0.08226 9 5PZ -0.02973 0.07111 0.14958 0.00000 0.00000 10 6D 0 0.00212 -0.00363 -0.01065 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 -0.02057 13 6D+2 -0.00070 -0.00068 0.00194 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S -0.03021 0.06127 0.01009 0.00000 0.14030 16 2S 0.00116 -0.00046 -0.01867 0.00000 0.06448 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PY 0.00438 -0.00749 -0.00322 0.00000 -0.00370 19 3PZ -0.00421 0.00780 0.00834 0.00000 0.00738 20 3 H 1S -0.03021 0.06127 0.01009 0.00000 -0.14030 21 2S 0.00116 -0.00046 -0.01867 0.00000 -0.06448 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.00438 0.00749 0.00322 0.00000 -0.00370 24 3PZ -0.00421 0.00780 0.00834 0.00000 -0.00738 6 7 8 9 10 6 4PZ 0.26054 7 5PX 0.00000 0.00000 8 5PY 0.00000 0.00000 0.03545 9 5PZ 0.18656 0.00000 0.00000 0.13857 10 6D 0 -0.01631 0.00000 0.00000 -0.01169 0.00102 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 -0.00887 0.00000 0.00000 13 6D+2 0.00580 0.00000 0.00000 0.00383 -0.00036 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S -0.10802 0.00000 0.06046 -0.06343 0.00673 16 2S -0.04118 0.00000 0.02779 -0.02809 0.00258 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PY 0.00874 0.00000 -0.00159 0.00472 -0.00054 19 3PZ 0.00217 0.00000 0.00318 0.00276 -0.00014 20 3 H 1S -0.10802 0.00000 -0.06046 -0.06343 0.00673 21 2S -0.04118 0.00000 -0.02779 -0.02809 0.00258 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.00874 0.00000 -0.00159 -0.00472 0.00054 24 3PZ 0.00217 0.00000 -0.00318 0.00276 -0.00014 11 12 13 14 15 11 6D+1 0.00000 12 6D-1 0.00000 0.00222 13 6D+2 0.00000 0.00000 0.00015 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 H 1S 0.00000 -0.01512 -0.00329 0.00000 0.18696 16 2S 0.00000 -0.00695 -0.00101 0.00000 0.06838 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PY 0.00000 0.00040 0.00029 0.00000 -0.01067 19 3PZ 0.00000 -0.00080 -0.00003 0.00000 0.00790 20 3 H 1S 0.00000 0.01512 -0.00329 0.00000 -0.01929 21 2S 0.00000 0.00695 -0.00101 0.00000 -0.02640 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00040 -0.00029 0.00000 0.00523 24 3PZ 0.00000 0.00080 -0.00003 0.00000 -0.00295 16 17 18 19 20 16 2S 0.02868 17 3PX 0.00000 0.00000 18 3PY -0.00307 0.00000 0.00085 19 3PZ 0.00249 0.00000 -0.00044 0.00060 20 3 H 1S -0.02640 0.00000 -0.00523 -0.00295 0.18696 21 2S -0.01488 0.00000 -0.00057 -0.00250 0.06838 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00057 0.00000 -0.00070 0.00016 0.01067 24 3PZ -0.00250 0.00000 -0.00016 0.00002 0.00790 21 22 23 24 21 2S 0.02868 22 3PX 0.00000 0.00000 23 3PY 0.00307 0.00000 0.00085 24 3PZ 0.00249 0.00000 0.00044 0.00060 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.07360 2 2S -0.03072 0.39477 3 3S -0.03637 0.33807 0.54833 4 4PX 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.38175 6 4PZ 0.00000 0.00000 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 0.08732 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 -0.00289 0.03930 0.00903 0.00000 0.08147 16 2S 0.00020 -0.00043 -0.02706 0.00000 0.02071 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PY -0.00060 0.00446 0.00120 0.00000 0.00115 19 3PZ -0.00048 0.00391 0.00261 0.00000 0.00449 20 3 H 1S -0.00289 0.03930 0.00903 0.00000 0.08147 21 2S 0.00020 -0.00043 -0.02706 0.00000 0.02071 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.00060 0.00446 0.00120 0.00000 0.00115 24 3PZ -0.00048 0.00391 0.00261 0.00000 0.00449 6 7 8 9 10 6 4PZ 0.52107 7 5PX 0.00000 0.00000 8 5PY 0.00000 0.00000 0.07090 9 5PZ 0.19804 0.00000 0.00000 0.27714 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00204 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 0.05277 0.00000 0.05216 0.04603 0.00065 16 2S 0.01113 0.00000 0.02286 0.01944 0.00005 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PY 0.00532 0.00000 -0.00031 0.00148 0.00028 19 3PZ -0.00022 0.00000 0.00100 0.00084 0.00007 20 3 H 1S 0.05277 0.00000 0.05216 0.04603 0.00065 21 2S 0.01113 0.00000 0.02286 0.01944 0.00005 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00532 0.00000 -0.00031 0.00148 0.00028 24 3PZ -0.00022 0.00000 0.00100 0.00084 0.00007 11 12 13 14 15 11 6D+1 0.00000 12 6D-1 0.00000 0.00443 13 6D+2 0.00000 0.00000 0.00030 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 H 1S 0.00000 0.01029 0.00133 0.00000 0.37392 16 2S 0.00000 0.00096 0.00008 0.00000 0.09367 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PY 0.00000 0.00014 -0.00003 0.00000 0.00000 19 3PZ 0.00000 0.00008 0.00001 0.00000 0.00000 20 3 H 1S 0.00000 0.01029 0.00133 0.00000 -0.00273 21 2S 0.00000 0.00096 0.00008 0.00000 -0.01302 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00014 -0.00003 0.00000 0.00099 24 3PZ 0.00000 0.00008 0.00001 0.00000 0.00000 16 17 18 19 20 16 2S 0.05737 17 3PX 0.00000 0.00000 18 3PY 0.00000 0.00000 0.00169 19 3PZ 0.00000 0.00000 0.00000 0.00119 20 3 H 1S -0.01302 0.00000 0.00099 0.00000 0.37392 21 2S -0.01572 0.00000 0.00018 0.00000 0.09367 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00018 0.00000 0.00021 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 21 2S 0.05737 22 3PX 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00169 24 3PZ 0.00000 0.00000 0.00000 0.00119 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.99897 0.99949 0.99949 0.00000 2 2S 0.79660 0.39830 0.39830 0.00000 3 3S 0.82159 0.41079 0.41079 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 5 4PY 0.68470 0.34235 0.34235 0.00000 6 4PZ 0.85711 0.42855 0.42855 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 8 5PY 0.30962 0.15481 0.15481 0.00000 9 5PZ 0.61076 0.30538 0.30538 0.00000 10 6D 0 0.00415 0.00208 0.00208 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.02739 0.01370 0.01370 0.00000 13 6D+2 0.00308 0.00154 0.00154 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 H 1S 0.74295 0.37147 0.37147 0.00000 16 2S 0.17042 0.08521 0.08521 0.00000 17 3PX 0.00000 0.00000 0.00000 0.00000 18 3PY 0.01614 0.00807 0.00807 0.00000 19 3PZ 0.01351 0.00675 0.00675 0.00000 20 3 H 1S 0.74295 0.37147 0.37147 0.00000 21 2S 0.17042 0.08521 0.08521 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 23 3PY 0.01614 0.00807 0.00807 0.00000 24 3PZ 0.01351 0.00675 0.00675 0.00000 Condensed to atoms (all electrons): 1 2 3 1 C 5.387014 0.363473 0.363473 2 H 0.363473 0.621502 -0.041956 3 H 0.363473 -0.041956 0.621502 Atomic-Atomic Spin Densities. 1 2 3 1 C 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 C -0.113960 0.000000 2 H 0.056980 0.000000 3 H 0.056980 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.000000 0.000000 Electronic spatial extent (au): = 24.8489 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9488 Tot= 1.9488 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1657 YY= -7.2068 ZZ= -9.2883 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3879 YY= 0.3468 ZZ= -1.7347 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -3.4588 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5631 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.3481 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.2732 YYYY= -14.4748 ZZZZ= -16.1955 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.5001 XXZZ= -3.5560 YYZZ= -4.6959 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.989546625603D+00 E-N=-1.022916397448D+02 KE= 3.881068707351D+01 Symmetry A1 KE= 3.689597374150D+01 Symmetry A2 KE= 4.482897757123D-35 Symmetry B1 KE= 7.191445224018D-33 Symmetry B2 KE= 1.914713332009D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -11.296126 16.040922 2 (A1)--O -0.887721 1.251110 3 (B2)--O -0.552317 0.957357 4 (A1)--O -0.393694 1.155955 5 (B1)--V 0.062360 0.798257 6 (A1)--V 0.194392 0.607702 7 (B2)--V 0.259251 0.634706 8 (B2)--V 0.583121 1.069262 9 (A1)--V 0.696880 1.643702 10 (B1)--V 0.737668 2.217909 11 (A1)--V 0.787266 1.847042 12 (B2)--V 0.858938 2.130135 13 (A1)--V 1.007581 1.989740 14 (A1)--V 1.190502 1.713616 15 (A2)--V 1.217003 1.722758 16 (B1)--V 1.282956 1.798148 17 (A1)--V 1.743293 2.334618 18 (B2)--V 1.770086 2.153297 19 (B2)--V 1.927286 2.545354 20 (A2)--V 1.995795 2.417446 21 (B1)--V 2.029307 2.467777 22 (A1)--V 2.294340 2.732667 23 (A1)--V 2.634700 4.110122 24 (B2)--V 2.737563 4.179614 Total kinetic energy from orbitals= 3.881068707351D+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 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Mar 25 23:46:56 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H2\LOOS\25-Mar-2019\0\ \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\H,1,1.11792921\H,1,1 .11792921,2,99.85526193\\Version=ES64L-G09RevD.01\State=1-A1\HF=-38.88 07881\MP2=-38.9913944\MP3=-39.0123538\PUHF=-38.8807881\PMP2-0=-38.9913 944\MP4SDQ=-39.0166309\CCSD=-39.0195084\CCSD(T)=-39.0224289\RMSD=4.708 e-09\PG=C02V [C2(C1),SGV(H2)]\\@ A politician is a person who can make waves and then make you think he's the only one who can save the ship. -- Ivern Ball Job cpu time: 0 days 0 hours 0 minutes 5.4 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 25 23:46:56 2019.