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/41754/Gau-48364.inp" -scrdir="/mnt/beegfs/tmpdir/41754/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 48366. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 27-Mar-2019 ****************************************** ------------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint ------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Wed Mar 27 16:00:35 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 Wed Mar 27 16:00:35 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 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 Wed Mar 27 16:00:35 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 3 primitive shells out of 42 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.339995817360 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.339995817360 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.339995817360 0.9059000000D+00 0.1000000000D+01 Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.339995817360 0.1285000000D+00 0.1000000000D+01 Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.339995817360 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.339995817360 0.3827000000D+00 0.1000000000D+01 Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.339995817360 0.1209000000D+00 0.1000000000D+01 Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.339995817360 0.1097000000D+01 0.1000000000D+01 Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.339995817360 0.3180000000D+00 0.1000000000D+01 Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.339995817360 0.7610000000D+00 0.1000000000D+01 Atom H2 Shell 11 S 3 bf 31 - 31 0.000000000000 1.616613727611 -1.019987452081 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H2 Shell 12 S 1 bf 32 - 32 0.000000000000 1.616613727611 -1.019987452081 0.3258000000D+00 0.1000000000D+01 Atom H2 Shell 13 S 1 bf 33 - 33 0.000000000000 1.616613727611 -1.019987452081 0.1027000000D+00 0.1000000000D+01 Atom H2 Shell 14 P 1 bf 34 - 36 0.000000000000 1.616613727611 -1.019987452081 0.1407000000D+01 0.1000000000D+01 Atom H2 Shell 15 P 1 bf 37 - 39 0.000000000000 1.616613727611 -1.019987452081 0.3880000000D+00 0.1000000000D+01 Atom H2 Shell 16 D 1 bf 40 - 44 0.000000000000 1.616613727611 -1.019987452081 0.1057000000D+01 0.1000000000D+01 Atom H3 Shell 17 S 3 bf 45 - 45 0.000000000000 -1.616613727611 -1.019987452081 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H3 Shell 18 S 1 bf 46 - 46 0.000000000000 -1.616613727611 -1.019987452081 0.3258000000D+00 0.1000000000D+01 Atom H3 Shell 19 S 1 bf 47 - 47 0.000000000000 -1.616613727611 -1.019987452081 0.1027000000D+00 0.1000000000D+01 Atom H3 Shell 20 P 1 bf 48 - 50 0.000000000000 -1.616613727611 -1.019987452081 0.1407000000D+01 0.1000000000D+01 Atom H3 Shell 21 P 1 bf 51 - 53 0.000000000000 -1.616613727611 -1.019987452081 0.3880000000D+00 0.1000000000D+01 Atom H3 Shell 22 D 1 bf 54 - 58 0.000000000000 -1.616613727611 -1.019987452081 0.1057000000D+01 0.1000000000D+01 There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 58 basis functions, 86 primitive gaussians, 65 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 Wed Mar 27 16:00:35 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 58 RedAO= T EigKep= 3.21D-03 NBF= 23 7 11 17 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 11 17 Leave Link 302 at Wed Mar 27 16:00:35 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 16:00:35 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+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= -38.9261091656110 JPrj=0 DoOrth=F DoCkMO=F. Initial guess 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) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (A2) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Leave Link 401 at Wed Mar 27 16:00:35 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3462475. IVT= 32227 IEndB= 32227 NGot= 33554432 MDV= 32763450 LenX= 32763450 LenY= 32758784 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= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -38.8641849812158 DIIS: error= 3.07D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -38.8641849812158 IErMin= 1 ErrMin= 3.07D-02 ErrMax= 3.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-02 BMatP= 5.76D-02 IDIUse=3 WtCom= 6.93D-01 WtEn= 3.07D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.487 Goal= None Shift= 0.000 GapD= 0.487 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=2.19D-03 MaxDP=3.95D-02 OVMax= 6.84D-02 Cycle 2 Pass 1 IDiag 1: E= -38.8902167411523 Delta-E= -0.026031759936 Rises=F Damp=F DIIS: error= 8.08D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -38.8902167411523 IErMin= 2 ErrMin= 8.08D-03 ErrMax= 8.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-03 BMatP= 5.76D-02 IDIUse=3 WtCom= 9.19D-01 WtEn= 8.08D-02 Coeff-Com: 0.247D-01 0.975D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.227D-01 0.977D+00 Gap= 0.451 Goal= None Shift= 0.000 RMSDP=7.62D-04 MaxDP=2.40D-02 DE=-2.60D-02 OVMax= 1.85D-02 Cycle 3 Pass 1 IDiag 1: E= -38.8916424752696 Delta-E= -0.001425734117 Rises=F Damp=F DIIS: error= 2.03D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -38.8916424752696 IErMin= 3 ErrMin= 2.03D-03 ErrMax= 2.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-05 BMatP= 1.86D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.03D-02 Coeff-Com: -0.171D-01 0.143D+00 0.874D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.167D-01 0.141D+00 0.876D+00 Gap= 0.447 Goal= None Shift= 0.000 RMSDP=9.95D-05 MaxDP=1.33D-03 DE=-1.43D-03 OVMax= 4.20D-03 Cycle 4 Pass 1 IDiag 1: E= -38.8917396489362 Delta-E= -0.000097173667 Rises=F Damp=F DIIS: error= 2.81D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -38.8917396489362 IErMin= 4 ErrMin= 2.81D-04 ErrMax= 2.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-06 BMatP= 8.57D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.81D-03 Coeff-Com: 0.482D-02-0.580D-01-0.280D+00 0.133D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.481D-02-0.578D-01-0.280D+00 0.133D+01 Gap= 0.447 Goal= None Shift= 0.000 RMSDP=4.24D-05 MaxDP=1.08D-03 DE=-9.72D-05 OVMax= 1.38D-03 Cycle 5 Pass 1 IDiag 1: E= -38.8917440861060 Delta-E= -0.000004437170 Rises=F Damp=F DIIS: error= 5.14D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -38.8917440861060 IErMin= 5 ErrMin= 5.14D-05 ErrMax= 5.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-08 BMatP= 1.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.790D-03 0.113D-01 0.567D-01-0.397D+00 0.133D+01 Coeff: -0.790D-03 0.113D-01 0.567D-01-0.397D+00 0.133D+01 Gap= 0.447 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=1.61D-04 DE=-4.44D-06 OVMax= 3.79D-04 Cycle 6 Pass 1 IDiag 1: E= -38.8917442719381 Delta-E= -0.000000185832 Rises=F Damp=F DIIS: error= 5.21D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -38.8917442719381 IErMin= 6 ErrMin= 5.21D-06 ErrMax= 5.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-10 BMatP= 5.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-03-0.204D-02-0.106D-01 0.821D-01-0.366D+00 0.130D+01 Coeff: 0.128D-03-0.204D-02-0.106D-01 0.821D-01-0.366D+00 0.130D+01 Gap= 0.447 Goal= None Shift= 0.000 RMSDP=3.34D-06 MaxDP=8.07D-05 DE=-1.86D-07 OVMax= 6.15D-05 Cycle 7 Pass 1 IDiag 1: E= -38.8917442756329 Delta-E= -0.000000003695 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -38.8917442756329 IErMin= 7 ErrMin= 1.21D-06 ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-11 BMatP= 8.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.310D-04 0.514D-03 0.277D-02-0.229D-01 0.114D+00-0.501D+00 Coeff-Com: 0.141D+01 Coeff: -0.310D-04 0.514D-03 0.277D-02-0.229D-01 0.114D+00-0.501D+00 Coeff: 0.141D+01 Gap= 0.447 Goal= None Shift= 0.000 RMSDP=5.31D-07 MaxDP=1.25D-05 DE=-3.69D-09 OVMax= 1.05D-05 Cycle 8 Pass 1 IDiag 1: E= -38.8917442757649 Delta-E= -0.000000000132 Rises=F Damp=F DIIS: error= 2.81D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -38.8917442757649 IErMin= 8 ErrMin= 2.81D-07 ErrMax= 2.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-12 BMatP= 3.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-05-0.277D-04-0.161D-03 0.169D-02-0.124D-01 0.778D-01 Coeff-Com: -0.417D+00 0.135D+01 Coeff: 0.133D-05-0.277D-04-0.161D-03 0.169D-02-0.124D-01 0.778D-01 Coeff: -0.417D+00 0.135D+01 Gap= 0.447 Goal= None Shift= 0.000 RMSDP=5.43D-08 MaxDP=5.95D-07 DE=-1.32D-10 OVMax= 2.14D-06 Cycle 9 Pass 1 IDiag 1: E= -38.8917442757705 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 4.69D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -38.8917442757705 IErMin= 9 ErrMin= 4.69D-08 ErrMax= 4.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-14 BMatP= 1.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.577D-06-0.860D-05-0.437D-04 0.307D-03-0.682D-03 0.185D-03 Coeff-Com: 0.325D-01-0.241D+00 0.121D+01 Coeff: 0.577D-06-0.860D-05-0.437D-04 0.307D-03-0.682D-03 0.185D-03 Coeff: 0.325D-01-0.241D+00 0.121D+01 Gap= 0.447 Goal= None Shift= 0.000 RMSDP=9.86D-09 MaxDP=2.00D-07 DE=-5.60D-12 OVMax= 1.98D-07 SCF Done: E(ROHF) = -38.8917442758 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0015 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 3.883316003384D+01 PE=-1.023196262845D+02 EE= 1.860517534930D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Mar 27 16:00:36 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 4 NBE= 4 NFC= 0 NFV= 0 NROrb= 58 NOA= 4 NOB= 4 NVA= 54 NVB= 54 Singles contribution to E2= -0.1357349928D-14 Leave Link 801 at Wed Mar 27 16:00:36 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= 33270027 LASXX= 95541 LTotXX= 95541 LenRXX= 198194 LTotAB= 102653 MaxLAS= 352872 LenRXY= 0 NonZer= 293735 LenScr= 786432 LnRSAI= 352872 LnScr1= 1048576 LExtra= 0 Total= 2386074 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= 4 LenV= 33270027 LASXX= 95541 LTotXX= 95541 LenRXX= 183640 LTotAB= 88099 MaxLAS= 352872 LenRXY= 0 NonZer= 279181 LenScr= 786432 LnRSAI= 352872 LnScr1= 1048576 LExtra= 0 Total= 2371520 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 4. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3673116710D-02 E2= -0.1112330251D-01 alpha-beta T2 = 0.4079160777D-01 E2= -0.1294208791D+00 beta-beta T2 = 0.3673116710D-02 E2= -0.1112330251D-01 ANorm= 0.1023786033D+01 E2 = -0.1516674841D+00 EUMP2 = -0.39043411759853D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.38891744276D+02 E(PMP2)= -0.39043411760D+02 Leave Link 804 at Wed Mar 27 16:00:37 2019, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3411002. 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= 1711 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= 44 NAB= 16 NAA= 6 NBB= 6. DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. MP4(R+Q)= 0.23520308D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.3317567D-02 conv= 1.00D-05. RLE energy= -0.1485987351 E3= -0.20388185D-01 EROMP3= -0.39063799945D+02 E4(SDQ)= -0.32726444D-02 ROMP4(SDQ)= -0.39067072589D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.14853536 E(Corr)= -39.040279637 NORM(A)= 0.10225320D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.6314370D-01 conv= 1.00D-05. RLE energy= -0.1513934451 DE(Corr)= -0.16847529 E(CORR)= -39.060219566 Delta=-1.99D-02 NORM(A)= 0.10236797D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.4844744D-01 conv= 1.00D-05. RLE energy= -0.1613707989 DE(Corr)= -0.16920424 E(CORR)= -39.060948517 Delta=-7.29D-04 NORM(A)= 0.10288386D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 9.3616187D-02 conv= 1.00D-05. RLE energy= -0.1745881078 DE(Corr)= -0.17212076 E(CORR)= -39.063865034 Delta=-2.92D-03 NORM(A)= 0.10391129D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.7419013D-02 conv= 1.00D-05. RLE energy= -0.1755467493 DE(Corr)= -0.17646295 E(CORR)= -39.068207225 Delta=-4.34D-03 NORM(A)= 0.10409117D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.1779366D-02 conv= 1.00D-05. RLE energy= -0.1775310898 DE(Corr)= -0.17685839 E(CORR)= -39.068602670 Delta=-3.95D-04 NORM(A)= 0.10432451D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.7743544D-03 conv= 1.00D-05. RLE energy= -0.1775027104 DE(Corr)= -0.17752102 E(CORR)= -39.069265295 Delta=-6.63D-04 NORM(A)= 0.10432122D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 6.4543427D-04 conv= 1.00D-05. RLE energy= -0.1775074253 DE(Corr)= -0.17750117 E(CORR)= -39.069245446 Delta= 1.98D-05 NORM(A)= 0.10432393D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.7364767D-04 conv= 1.00D-05. RLE energy= -0.1775070223 DE(Corr)= -0.17750696 E(CORR)= -39.069251239 Delta=-5.79D-06 NORM(A)= 0.10432446D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 5.6607048D-05 conv= 1.00D-05. RLE energy= -0.1775076185 DE(Corr)= -0.17750733 E(CORR)= -39.069251603 Delta=-3.64D-07 NORM(A)= 0.10432449D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.5238488D-05 conv= 1.00D-05. RLE energy= -0.1775074495 DE(Corr)= -0.17750774 E(CORR)= -39.069252019 Delta=-4.16D-07 NORM(A)= 0.10432437D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 4.7489640D-06 conv= 1.00D-05. RLE energy= -0.1775075176 DE(Corr)= -0.17750752 E(CORR)= -39.069251797 Delta= 2.22D-07 NORM(A)= 0.10432436D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.0855142D-06 conv= 1.00D-05. RLE energy= -0.1775075443 DE(Corr)= -0.17750752 E(CORR)= -39.069251798 Delta=-9.30D-10 NORM(A)= 0.10432438D+01 CI/CC converged in 13 iterations to DelEn=-9.30D-10 Conv= 1.00D-07 ErrA1= 2.09D-06 Conv= 1.00D-05 Dominant configurations: *********************** Spin Case I J A B Value ABAB 4 4 5 5 -0.120159D+00 Largest amplitude= 1.20D-01 Time for triples= 9.47 seconds. T4(CCSD)= -0.51470083D-02 T5(CCSD)= 0.92916128D-04 CCSD(T)= -0.39074305890D+02 Discarding MO integrals. Leave Link 913 at Wed Mar 27 16:01:55 2019, MaxMem= 33554432 cpu: 12.1 (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) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.29351 -0.88987 -0.55639 -0.39828 Alpha virt. eigenvalues -- 0.04879 0.14921 0.21709 0.37177 0.44250 Alpha virt. eigenvalues -- 0.49902 0.55648 0.61551 0.62544 0.72647 Alpha virt. eigenvalues -- 0.74850 0.78924 1.08538 1.11510 1.18531 Alpha virt. eigenvalues -- 1.21367 1.23686 1.37675 1.51974 1.69146 Alpha virt. eigenvalues -- 2.35356 2.38259 2.43946 2.53118 2.77386 Alpha virt. eigenvalues -- 2.83358 2.90486 2.92460 2.98604 3.07891 Alpha virt. eigenvalues -- 3.20720 3.24637 3.29533 3.36230 3.40752 Alpha virt. eigenvalues -- 3.60969 3.63579 3.67924 3.80975 3.83200 Alpha virt. eigenvalues -- 4.09888 4.14860 4.15347 4.18356 4.37671 Alpha virt. eigenvalues -- 4.78851 4.89055 4.98751 5.08849 5.16478 Alpha virt. eigenvalues -- 5.26949 5.43871 6.15786 10.41794 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--V Eigenvalues -- -11.29351 -0.88987 -0.55639 -0.39828 0.04879 1 1 C 1S 0.97909 -0.17511 0.00000 -0.08969 0.00000 2 2S -0.00927 0.43869 0.00000 0.25178 0.00000 3 3S 0.04047 0.10087 0.00000 0.06630 0.00000 4 4S 0.00249 0.21147 0.00000 0.33541 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.24033 6 5PY 0.00000 0.00000 0.24110 0.00000 0.00000 7 5PZ -0.00287 -0.07232 0.00000 0.27140 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.27783 9 6PY 0.00000 0.00000 0.29656 0.00000 0.00000 10 6PZ 0.00218 -0.10164 0.00000 0.35056 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.66295 12 7PY 0.00000 0.00000 0.12575 0.00000 0.00000 13 7PZ -0.00038 -0.02028 0.00000 0.29135 0.00000 14 8D 0 0.00028 0.00443 0.00000 -0.00843 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00263 16 8D-1 0.00000 0.00000 -0.02525 0.00000 0.00000 17 8D+2 -0.00054 -0.01018 0.00000 0.00511 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.00024 0.01095 0.00000 -0.03048 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.04313 21 9D-1 0.00000 0.00000 -0.03335 0.00000 0.00000 22 9D+2 0.00007 -0.01562 0.00000 0.00886 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00016 0.00213 0.00000 -0.00285 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00228 26 10F-1 0.00000 0.00000 0.00069 0.00000 0.00000 27 10F+2 0.00016 0.00511 0.00000 0.00165 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00054 30 10F-3 0.00000 0.00000 0.00150 0.00000 0.00000 31 2 H 1S 0.00032 0.10863 0.14081 -0.06758 0.00000 32 2S 0.00122 0.13264 0.23803 -0.11819 0.00000 33 3S -0.00058 0.02268 0.11198 -0.05550 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00934 35 4PY 0.00008 -0.00906 -0.00694 0.00654 0.00000 36 4PZ -0.00012 0.00642 0.00993 0.00109 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00809 38 5PY -0.00050 -0.00666 -0.01061 0.00967 0.00000 39 5PZ 0.00008 0.00301 0.01615 0.00855 0.00000 40 6D 0 -0.00013 -0.00009 0.00109 0.00172 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00188 42 6D-1 0.00033 -0.00207 -0.00387 0.00104 0.00000 43 6D+2 0.00009 -0.00098 -0.00073 0.00128 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00126 45 3 H 1S 0.00032 0.10863 -0.14081 -0.06758 0.00000 46 2S 0.00122 0.13264 -0.23803 -0.11819 0.00000 47 3S -0.00058 0.02268 -0.11198 -0.05550 0.00000 48 4PX 0.00000 0.00000 0.00000 0.00000 0.00934 49 4PY -0.00008 0.00906 -0.00694 -0.00654 0.00000 50 4PZ -0.00012 0.00642 -0.00993 0.00109 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00809 52 5PY 0.00050 0.00666 -0.01061 -0.00967 0.00000 53 5PZ 0.00008 0.00301 -0.01615 0.00855 0.00000 54 6D 0 -0.00013 -0.00009 -0.00109 0.00172 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00188 56 6D-1 -0.00033 0.00207 -0.00387 -0.00104 0.00000 57 6D+2 0.00009 -0.00098 0.00073 0.00128 0.00000 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00126 6 7 8 9 10 (A1)--V (B2)--V (B2)--V (A1)--V (B1)--V Eigenvalues -- 0.14921 0.21709 0.37177 0.44250 0.49902 1 1 C 1S -0.06487 0.00000 0.00000 -0.02239 0.00000 2 2S 0.20592 0.00000 0.00000 0.18497 0.00000 3 3S 0.03715 0.00000 0.00000 -0.01447 0.00000 4 4S 2.71470 0.00000 0.00000 2.34439 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.26204 6 5PY 0.00000 -0.15512 -0.05101 0.00000 0.00000 7 5PZ -0.07752 0.00000 0.00000 0.16444 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.91803 9 6PY 0.00000 -0.36509 0.38421 0.00000 0.00000 10 6PZ -0.32461 0.00000 0.00000 0.23083 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 1.20011 12 7PY 0.00000 -1.44919 1.99041 0.00000 0.00000 13 7PZ -1.02867 0.00000 0.00000 -2.13709 0.00000 14 8D 0 -0.00090 0.00000 0.00000 -0.02009 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01840 16 8D-1 0.00000 -0.00199 0.01783 0.00000 0.00000 17 8D+2 0.00089 0.00000 0.00000 0.00785 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.07417 0.00000 0.00000 0.18981 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.06118 21 9D-1 0.00000 0.16498 -0.51089 0.00000 0.00000 22 9D+2 -0.12728 0.00000 0.00000 -0.10825 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00409 0.00000 0.00000 -0.00319 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.01044 26 10F-1 0.00000 -0.00359 0.04626 0.00000 0.00000 27 10F+2 0.01797 0.00000 0.00000 0.03848 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 -0.01563 30 10F-3 0.00000 0.00328 -0.03850 0.00000 0.00000 31 2 H 1S -0.00321 0.02182 -0.04775 -0.00566 0.00000 32 2S -0.25831 0.10381 -1.48524 -1.10671 0.00000 33 3S -1.75034 2.26759 -0.35919 -0.69232 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.01208 35 4PY -0.01568 0.01413 0.02738 0.00063 0.00000 36 4PZ 0.00808 -0.01485 -0.00868 -0.01441 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 -0.14904 38 5PY 0.17684 -0.13140 0.21595 0.24587 0.00000 39 5PZ -0.10784 0.10463 -0.21857 -0.04015 0.00000 40 6D 0 -0.00066 -0.00108 0.00225 0.00738 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00188 42 6D-1 0.00962 -0.00835 0.02818 0.00361 0.00000 43 6D+2 0.00879 -0.00494 0.01026 0.01791 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00604 45 3 H 1S -0.00321 -0.02182 0.04775 -0.00566 0.00000 46 2S -0.25831 -0.10381 1.48524 -1.10671 0.00000 47 3S -1.75034 -2.26759 0.35919 -0.69232 0.00000 48 4PX 0.00000 0.00000 0.00000 0.00000 0.01208 49 4PY 0.01568 0.01413 0.02738 -0.00063 0.00000 50 4PZ 0.00808 0.01485 0.00868 -0.01441 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 -0.14904 52 5PY -0.17684 -0.13140 0.21595 -0.24587 0.00000 53 5PZ -0.10784 -0.10463 0.21857 -0.04015 0.00000 54 6D 0 -0.00066 0.00108 -0.00225 0.00738 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00188 56 6D-1 -0.00962 -0.00835 0.02818 -0.00361 0.00000 57 6D+2 0.00879 0.00494 -0.01026 0.01791 0.00000 58 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00604 11 12 13 14 15 (A1)--V (A1)--V (B2)--V (A1)--V (A2)--V Eigenvalues -- 0.55648 0.61551 0.62544 0.72647 0.74850 1 1 C 1S 0.01375 0.12943 0.00000 -0.01576 0.00000 2 2S -0.25107 -0.44281 0.00000 0.02402 0.00000 3 3S -0.10634 -0.20503 0.00000 -0.00389 0.00000 4 4S 2.82547 5.82900 0.00000 0.18761 0.00000 5 5PX 0.00000 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0.05715 0.03227 48 4PX 0.00000 0.00000 0.00000 49 4PY 0.00000 0.00000 0.00000 0.00035 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00028 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PY 0.00000 0.00000 0.00000 0.00024 0.00000 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00023 54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 5PX 0.00000 52 5PY 0.00000 0.00050 53 5PZ 0.00000 0.00000 0.00069 54 6D 0 0.00000 0.00000 0.00000 0.00001 55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 56 6D-1 0.00004 57 6D+2 0.00000 0.00001 58 6D-2 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.96546 0.98273 0.98273 0.00000 2 2S 0.95964 0.47982 0.47982 0.00000 3 3S 0.19722 0.09861 0.09861 0.00000 4 4S 0.57116 0.28558 0.28558 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 6 5PY 0.28041 0.14020 0.14020 0.00000 7 5PZ 0.35750 0.17875 0.17875 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 9 6PY 0.52316 0.26158 0.26158 0.00000 10 6PZ 0.67239 0.33620 0.33620 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 12 7PY 0.19214 0.09607 0.09607 0.00000 13 7PZ 0.45193 0.22597 0.22597 0.00000 14 8D 0 0.00089 0.00045 0.00045 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00862 0.00431 0.00431 0.00000 17 8D+2 0.00180 0.00090 0.00090 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00532 0.00266 0.00266 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.02277 0.01139 0.01139 0.00000 22 9D+2 0.00559 0.00279 0.00279 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00026 0.00013 0.00013 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00010 0.00005 0.00005 0.00000 27 10F+2 0.00069 0.00035 0.00035 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 30 10F-3 -0.00017 -0.00008 -0.00008 0.00000 31 2 H 1S 0.25980 0.12990 0.12990 0.00000 32 2S 0.49819 0.24909 0.24909 0.00000 33 3S 0.10527 0.05264 0.05264 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 35 4PY 0.00460 0.00230 0.00230 0.00000 36 4PZ 0.00391 0.00196 0.00196 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 38 5PY 0.00507 0.00253 0.00253 0.00000 39 5PZ 0.01296 0.00648 0.00648 0.00000 40 6D 0 0.00057 0.00028 0.00028 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00086 0.00043 0.00043 0.00000 43 6D+2 0.00031 0.00016 0.00016 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 45 3 H 1S 0.25980 0.12990 0.12990 0.00000 46 2S 0.49819 0.24909 0.24909 0.00000 47 3S 0.10527 0.05264 0.05264 0.00000 48 4PX 0.00000 0.00000 0.00000 0.00000 49 4PY 0.00460 0.00230 0.00230 0.00000 50 4PZ 0.00391 0.00196 0.00196 0.00000 51 5PX 0.00000 0.00000 0.00000 0.00000 52 5PY 0.00507 0.00253 0.00253 0.00000 53 5PZ 0.01296 0.00648 0.00648 0.00000 54 6D 0 0.00057 0.00028 0.00028 0.00000 55 6D+1 0.00000 0.00000 0.00000 0.00000 56 6D-1 0.00086 0.00043 0.00043 0.00000 57 6D+2 0.00031 0.00016 0.00016 0.00000 58 6D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 3 1 C 5.508165 0.354376 0.354376 2 H 0.354376 0.589025 -0.051859 3 H 0.354376 -0.051859 0.589025 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 -0.216917 0.000000 2 H 0.108459 0.000000 3 H 0.108459 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): = 25.1370 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9205 Tot= 1.9205 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3299 YY= -7.2395 ZZ= -9.4788 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3529 YY= 0.4432 ZZ= -1.7961 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -3.5313 XYY= 0.0000 XXY= 0.0000 XXZ= -0.6459 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4776 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.7629 YYYY= -14.7995 ZZZZ= -17.5181 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.6603 XXZZ= -3.8761 YYZZ= -4.9732 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.989546625603D+00 E-N=-1.023196262235D+02 KE= 3.883316003384D+01 Symmetry A1 KE= 3.688793713479D+01 Symmetry A2 KE= 7.304223528531D-35 Symmetry B1 KE= 7.249799828512D-33 Symmetry B2 KE= 1.945222899054D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -11.293510 16.035505 2 (A1)--O -0.889869 1.253927 3 (B2)--O -0.556394 0.972611 4 (A1)--O -0.398285 1.154536 5 (B1)--V 0.048790 0.731941 6 (A1)--V 0.149207 0.418723 7 (B2)--V 0.217090 0.481913 8 (B2)--V 0.371775 0.554201 9 (A1)--V 0.442501 0.781829 10 (B1)--V 0.499016 1.274673 11 (A1)--V 0.556476 1.059013 12 (A1)--V 0.615510 1.480867 13 (B2)--V 0.625440 1.457335 14 (A1)--V 0.726466 1.065078 15 (A2)--V 0.748496 1.010056 16 (B1)--V 0.789235 1.061178 17 (A1)--V 1.085381 1.312145 18 (B2)--V 1.115104 1.311473 19 (B2)--V 1.185309 1.470904 20 (A2)--V 1.213665 1.366271 21 (B1)--V 1.236860 1.453571 22 (A1)--V 1.376746 1.604273 23 (B2)--V 1.519735 2.217044 24 (A1)--V 1.691458 3.005532 25 (B1)--V 2.353558 5.149301 26 (A1)--V 2.382590 3.482446 27 (B2)--V 2.439464 3.380676 28 (A1)--V 2.531181 5.241468 29 (B1)--V 2.773863 3.183764 30 (A1)--V 2.833580 3.442899 31 (B2)--V 2.904857 4.714131 32 (A2)--V 2.924596 3.696421 33 (B1)--V 2.986039 3.727005 34 (B2)--V 3.078907 3.817108 35 (A1)--V 3.207196 4.127629 36 (B2)--V 3.246367 4.272608 37 (A1)--V 3.295326 4.301803 38 (B1)--V 3.362298 4.215535 39 (A2)--V 3.407523 4.179990 40 (A2)--V 3.609694 3.897844 41 (A1)--V 3.635795 4.473103 42 (B2)--V 3.679237 4.462742 43 (A1)--V 3.809753 4.323042 44 (B2)--V 3.831999 4.381446 45 (B1)--V 4.098876 4.536841 46 (A2)--V 4.148599 4.644321 47 (B1)--V 4.153467 4.586785 48 (A1)--V 4.183561 4.625987 49 (B2)--V 4.376707 4.856291 50 (A1)--V 4.788513 7.333196 51 (B2)--V 4.890553 5.400576 52 (B1)--V 4.987513 5.526876 53 (A2)--V 5.088487 5.688071 54 (A1)--V 5.164779 6.469148 55 (B2)--V 5.269492 6.164484 56 (A1)--V 5.438710 6.210508 57 (B2)--V 6.157860 7.226426 58 (A1)--V 10.417944 23.492612 Total kinetic energy from orbitals= 3.883316003384D+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 Wed Mar 27 16:01:55 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-2-4\SP\ROCCSD(T)-FC1\CC-pVTZ\C1H2\LOOS\27-Mar-2019\0\ \#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ 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=-38.8917443\MP2=-39.0434118\MP3=-39.0637999\PUHF=-38 .8917443\PMP2-0=-39.0434118\MP4SDQ=-39.0670726\CCSD=-39.0692518\CCSD(T )=-39.0743059\RMSD=9.862e-09\PG=C02V [C2(C1),SGV(H2)]\\@ IF NO USE IS MADE OF THE LABOR OF PAST AGES, THE WORLD MUST REMAIN ALWAYS IN THE INFANCY OF KNOWLEDGE. -- CICERO Job cpu time: 0 days 0 hours 0 minutes 14.2 seconds. File lengths (MBytes): RWF= 61 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 16:01:55 2019.