Entering Gaussian System, Link 0=g09 Input=H2CO.inp Output=H2CO.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192316.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192317. 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) 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=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Wed Mar 27 02:04:17 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O C 1 RCO H 2 RH 1 THETA H 2 RH 1 THETA 3 180. 0 Variables: RCO 1.19996 THETA 122.47953 RH 1.11087 NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 IAtWgt= 16 12 1 1 AtmWgt= 15.9949146 12.0000000 1.0078250 1.0078250 NucSpn= 0 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 AtZNuc= 8.0000000 6.0000000 1.0000000 1.0000000 Leave Link 101 at Wed Mar 27 02:04:17 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 8 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.199960 3 1 0 0.937109 0.000000 1.796494 4 1 0 -0.937109 0.000000 1.796494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 C 1.199960 0.000000 3 H 2.026219 1.110868 0.000000 4 H 2.026219 1.110868 1.874219 0.000000 Stoichiometry CH2O Framework group C2V[C2(CO),SGV(H2)] Deg. of freedom 3 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 8 0 0.000000 0.000000 0.674547 2 6 0 0.000000 0.000000 -0.525413 3 1 0 0.000000 0.937109 -1.121947 4 1 0 0.000000 -0.937109 -1.121947 --------------------------------------------------------------------- Rotational constants (GHZ): 285.5101038 38.9857334 34.3018908 Leave Link 202 at Wed Mar 27 02:04:18 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: 6 primitive shells out of 68 were deleted. AO basis set (Overlap normalization): Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.274708188799 0.1533000000D+05 0.5198089434D-03 0.2299000000D+04 0.4020256215D-02 0.5224000000D+03 0.2071282673D-01 0.1473000000D+03 0.8101055358D-01 0.4755000000D+02 0.2359629851D+00 0.1676000000D+02 0.4426534455D+00 0.6207000000D+01 0.3570644227D+00 Atom O1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 1.274708188799 0.5224000000D+03 -0.4421150084D-04 0.1473000000D+03 -0.1225910413D-02 0.4755000000D+02 -0.1055177248D-01 0.1676000000D+02 -0.6744526326D-01 0.6207000000D+01 -0.1711986073D+00 0.6882000000D+00 0.1073298561D+01 Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.274708188799 0.1752000000D+01 0.1000000000D+01 Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.274708188799 0.2384000000D+00 0.1000000000D+01 Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.274708188799 0.3446000000D+02 0.4116348957D-01 0.7749000000D+01 0.2577628359D+00 0.2280000000D+01 0.8024192744D+00 Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.274708188799 0.7156000000D+00 0.1000000000D+01 Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.274708188799 0.2140000000D+00 0.1000000000D+01 Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.274708188799 0.2314000000D+01 0.1000000000D+01 Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.274708188799 0.6450000000D+00 0.1000000000D+01 Atom O1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 1.274708188799 0.1428000000D+01 0.1000000000D+01 Atom C2 Shell 11 S 7 bf 31 - 31 0.000000000000 0.000000000000 -0.992886712345 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 C2 Shell 12 S 6 bf 32 - 32 0.000000000000 0.000000000000 -0.992886712345 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 C2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -0.992886712345 0.9059000000D+00 0.1000000000D+01 Atom C2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 -0.992886712345 0.1285000000D+00 0.1000000000D+01 Atom C2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 -0.992886712345 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 Atom C2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 -0.992886712345 0.3827000000D+00 0.1000000000D+01 Atom C2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 -0.992886712345 0.1209000000D+00 0.1000000000D+01 Atom C2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 -0.992886712345 0.1097000000D+01 0.1000000000D+01 Atom C2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 -0.992886712345 0.3180000000D+00 0.1000000000D+01 Atom C2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 -0.992886712345 0.7610000000D+00 0.1000000000D+01 Atom H3 Shell 21 S 3 bf 61 - 61 0.000000000000 1.770880095692 -2.120172618162 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H3 Shell 22 S 1 bf 62 - 62 0.000000000000 1.770880095692 -2.120172618162 0.3258000000D+00 0.1000000000D+01 Atom H3 Shell 23 S 1 bf 63 - 63 0.000000000000 1.770880095692 -2.120172618162 0.1027000000D+00 0.1000000000D+01 Atom H3 Shell 24 P 1 bf 64 - 66 0.000000000000 1.770880095692 -2.120172618162 0.1407000000D+01 0.1000000000D+01 Atom H3 Shell 25 P 1 bf 67 - 69 0.000000000000 1.770880095692 -2.120172618162 0.3880000000D+00 0.1000000000D+01 Atom H3 Shell 26 D 1 bf 70 - 74 0.000000000000 1.770880095692 -2.120172618162 0.1057000000D+01 0.1000000000D+01 Atom H4 Shell 27 S 3 bf 75 - 75 0.000000000000 -1.770880095692 -2.120172618162 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H4 Shell 28 S 1 bf 76 - 76 0.000000000000 -1.770880095692 -2.120172618162 0.3258000000D+00 0.1000000000D+01 Atom H4 Shell 29 S 1 bf 77 - 77 0.000000000000 -1.770880095692 -2.120172618162 0.1027000000D+00 0.1000000000D+01 Atom H4 Shell 30 P 1 bf 78 - 80 0.000000000000 -1.770880095692 -2.120172618162 0.1407000000D+01 0.1000000000D+01 Atom H4 Shell 31 P 1 bf 81 - 83 0.000000000000 -1.770880095692 -2.120172618162 0.3880000000D+00 0.1000000000D+01 Atom H4 Shell 32 D 1 bf 84 - 88 0.000000000000 -1.770880095692 -2.120172618162 0.1057000000D+01 0.1000000000D+01 There are 43 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 36 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 24 symmetry adapted basis functions of B2 symmetry. 88 basis functions, 138 primitive gaussians, 100 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.3451521897 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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 02:04:18 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 88 RedAO= T EigKep= 3.05D-03 NBF= 36 10 18 24 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 36 10 18 24 Leave Link 302 at Wed Mar 27 02:04:18 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 02:04:18 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+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= -113.994160553289 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Leave Link 401 at Wed Mar 27 02:04:19 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=9709158. IVT= 50074 IEndB= 50074 NGot= 33554432 MDV= 29563371 LenX= 29563371 LenY= 29552930 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -113.835662672608 DIIS: error= 4.82D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -113.835662672608 IErMin= 1 ErrMin= 4.82D-02 ErrMax= 4.82D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-01 BMatP= 1.99D-01 IDIUse=3 WtCom= 5.18D-01 WtEn= 4.82D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.513 Goal= None Shift= 0.000 GapD= 0.513 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=2.73D-03 MaxDP=3.97D-02 OVMax= 1.12D-01 Cycle 2 Pass 1 IDiag 1: E= -113.892453761433 Delta-E= -0.056791088825 Rises=F Damp=F DIIS: error= 2.31D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -113.892453761433 IErMin= 2 ErrMin= 2.31D-02 ErrMax= 2.31D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-02 BMatP= 1.99D-01 IDIUse=3 WtCom= 7.69D-01 WtEn= 2.31D-01 Coeff-Com: 0.205D+00 0.795D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.157D+00 0.843D+00 Gap= 0.590 Goal= None Shift= 0.000 RMSDP=1.51D-03 MaxDP=2.28D-02 DE=-5.68D-02 OVMax= 6.40D-02 Cycle 3 Pass 1 IDiag 1: E= -113.907010420320 Delta-E= -0.014556658888 Rises=F Damp=F DIIS: error= 1.12D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -113.907010420320 IErMin= 3 ErrMin= 1.12D-02 ErrMax= 1.12D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-03 BMatP= 3.04D-02 IDIUse=3 WtCom= 8.88D-01 WtEn= 1.12D-01 Coeff-Com: -0.247D-01 0.314D+00 0.711D+00 Coeff-En: 0.000D+00 0.858D-01 0.914D+00 Coeff: -0.220D-01 0.288D+00 0.734D+00 Gap= 0.558 Goal= None Shift= 0.000 RMSDP=4.15D-04 MaxDP=8.51D-03 DE=-1.46D-02 OVMax= 2.88D-02 Cycle 4 Pass 1 IDiag 1: E= -113.911662728408 Delta-E= -0.004652308088 Rises=F Damp=F DIIS: error= 2.04D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -113.911662728408 IErMin= 4 ErrMin= 2.04D-03 ErrMax= 2.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-04 BMatP= 7.48D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.04D-02 Coeff-Com: -0.918D-02 0.403D-01 0.187D+00 0.782D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.899D-02 0.395D-01 0.183D+00 0.786D+00 Gap= 0.559 Goal= None Shift= 0.000 RMSDP=8.11D-05 MaxDP=1.31D-03 DE=-4.65D-03 OVMax= 3.51D-03 Cycle 5 Pass 1 IDiag 1: E= -113.911784983642 Delta-E= -0.000122255234 Rises=F Damp=F DIIS: error= 4.88D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -113.911784983642 IErMin= 5 ErrMin= 4.88D-04 ErrMax= 4.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-06 BMatP= 1.52D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.88D-03 Coeff-Com: 0.274D-02-0.257D-01-0.763D-01-0.136D+00 0.124D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.273D-02-0.256D-01-0.759D-01-0.135D+00 0.123D+01 Gap= 0.560 Goal= None Shift= 0.000 RMSDP=4.20D-05 MaxDP=7.21D-04 DE=-1.22D-04 OVMax= 1.80D-03 Cycle 6 Pass 1 IDiag 1: E= -113.911795349744 Delta-E= -0.000010366101 Rises=F Damp=F DIIS: error= 1.09D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -113.911795349744 IErMin= 6 ErrMin= 1.09D-04 ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-07 BMatP= 4.29D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 Coeff-Com: -0.306D-03 0.431D-02 0.149D-01-0.159D-01-0.340D+00 0.134D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.306D-03 0.431D-02 0.149D-01-0.159D-01-0.339D+00 0.134D+01 Gap= 0.560 Goal= None Shift= 0.000 RMSDP=1.45D-05 MaxDP=2.50D-04 DE=-1.04D-05 OVMax= 7.20D-04 Cycle 7 Pass 1 IDiag 1: E= -113.911796792426 Delta-E= -0.000001442682 Rises=F Damp=F DIIS: error= 4.20D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -113.911796792426 IErMin= 7 ErrMin= 4.20D-05 ErrMax= 4.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-08 BMatP= 5.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-03 0.106D-02 0.256D-02 0.873D-02 0.419D-01-0.648D+00 Coeff-Com: 0.159D+01 Coeff: -0.163D-03 0.106D-02 0.256D-02 0.873D-02 0.419D-01-0.648D+00 Coeff: 0.159D+01 Gap= 0.560 Goal= None Shift= 0.000 RMSDP=6.00D-06 MaxDP=8.98D-05 DE=-1.44D-06 OVMax= 3.81D-04 Cycle 8 Pass 1 IDiag 1: E= -113.911797001366 Delta-E= -0.000000208940 Rises=F Damp=F DIIS: error= 8.41D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -113.911797001366 IErMin= 8 ErrMin= 8.41D-06 ErrMax= 8.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-09 BMatP= 6.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.703D-04-0.657D-03-0.176D-02-0.384D-02 0.127D-01 0.134D+00 Coeff-Com: -0.531D+00 0.139D+01 Coeff: 0.703D-04-0.657D-03-0.176D-02-0.384D-02 0.127D-01 0.134D+00 Coeff: -0.531D+00 0.139D+01 Gap= 0.560 Goal= None Shift= 0.000 RMSDP=8.50D-07 MaxDP=1.12D-05 DE=-2.09D-07 OVMax= 5.23D-05 Cycle 9 Pass 1 IDiag 1: E= -113.911797006397 Delta-E= -0.000000005031 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -113.911797006397 IErMin= 9 ErrMin= 1.44D-06 ErrMax= 1.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-11 BMatP= 2.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.929D-05 0.106D-03 0.373D-03 0.536D-03-0.562D-02-0.507D-02 Coeff-Com: 0.668D-01-0.357D+00 0.130D+01 Coeff: -0.929D-05 0.106D-03 0.373D-03 0.536D-03-0.562D-02-0.507D-02 Coeff: 0.668D-01-0.357D+00 0.130D+01 Gap= 0.560 Goal= None Shift= 0.000 RMSDP=9.43D-08 MaxDP=2.31D-06 DE=-5.03D-09 OVMax= 6.51D-06 Cycle 10 Pass 1 IDiag 1: E= -113.911797006515 Delta-E= -0.000000000118 Rises=F Damp=F DIIS: error= 1.97D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -113.911797006515 IErMin=10 ErrMin= 1.97D-07 ErrMax= 1.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-12 BMatP= 6.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-07-0.393D-05-0.351D-04-0.211D-05 0.802D-03-0.145D-02 Coeff-Com: -0.219D-02 0.464D-01-0.297D+00 0.125D+01 Coeff: 0.170D-07-0.393D-05-0.351D-04-0.211D-05 0.802D-03-0.145D-02 Coeff: -0.219D-02 0.464D-01-0.297D+00 0.125D+01 Gap= 0.560 Goal= None Shift= 0.000 RMSDP=3.73D-08 MaxDP=7.47D-07 DE=-1.18D-10 OVMax= 9.78D-07 Cycle 11 Pass 1 IDiag 1: E= -113.911797006517 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.06D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -113.911797006517 IErMin=11 ErrMin= 3.06D-08 ErrMax= 3.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-14 BMatP= 1.44D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-06-0.125D-05-0.423D-06-0.115D-04-0.201D-04 0.418D-03 Coeff-Com: -0.148D-02 0.245D-02 0.420D-02-0.155D+00 0.115D+01 Coeff: 0.116D-06-0.125D-05-0.423D-06-0.115D-04-0.201D-04 0.418D-03 Coeff: -0.148D-02 0.245D-02 0.420D-02-0.155D+00 0.115D+01 Gap= 0.560 Goal= None Shift= 0.000 RMSDP=3.92D-09 MaxDP=5.58D-08 DE=-1.85D-12 OVMax= 1.20D-07 SCF Done: E(ROHF) = -113.911797007 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0016 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.137257771394D+02 PE=-3.312148226142D+02 EE= 7.223209627860D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Mar 27 02:04:22 2019, MaxMem= 33554432 cpu: 1.1 (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= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+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 2.01D-04 Largest core mixing into a valence orbital is 2.80D-05 Largest valence mixing into a core orbital is 2.01D-04 Largest core mixing into a valence orbital is 2.80D-05 Range of M.O.s used for correlation: 3 88 NBasis= 88 NAE= 8 NBE= 8 NFC= 2 NFV= 0 NROrb= 86 NOA= 6 NOB= 6 NVA= 80 NVB= 80 Singles contribution to E2= -0.9153574300D-15 Leave Link 801 at Wed Mar 27 02:04:23 2019, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 6 LenV= 33161233 LASXX= 462403 LTotXX= 462403 LenRXX= 947067 LTotAB= 484664 MaxLAS= 2056260 LenRXY= 0 NonZer= 1409470 LenScr= 2621440 LnRSAI= 2056260 LnScr1= 3604480 LExtra= 0 Total= 9229247 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 6. (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= 6 LenV= 33161233 LASXX= 462403 LTotXX= 462403 LenRXX= 880666 LTotAB= 418263 MaxLAS= 2056260 LenRXY= 0 NonZer= 1343069 LenScr= 2621440 LnRSAI= 2056260 LnScr1= 3604480 LExtra= 0 Total= 9162846 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 6. (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 = 0.1336743369D-01 E2= -0.4731858482D-01 alpha-beta T2 = 0.8304173368D-01 E2= -0.3004955273D+00 beta-beta T2 = 0.1336743369D-01 E2= -0.4731858482D-01 ANorm= 0.1053459350D+01 E2 = -0.3951326969D+00 EUMP2 = -0.11430692970346D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.11391179701D+03 E(PMP2)= -0.11430692970D+03 Leave Link 804 at Wed Mar 27 02:04:27 2019, MaxMem= 33554432 cpu: 2.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 2 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=9646782. 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= 3916 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= 102 NAB= 36 NAA= 15 NBB= 15. DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. MP4(R+Q)= 0.13188939D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 7.7888712D-02 conv= 1.00D-05. RLE energy= -0.3869552829 E3= -0.48387141D-02 EROMP3= -0.11431176842D+03 E4(SDQ)= -0.68153216D-02 ROMP4(SDQ)= -0.11431858374D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.38678247 E(Corr)= -114.29857948 NORM(A)= 0.10505441D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 4.0903695D-01 conv= 1.00D-05. RLE energy= -0.3880611726 DE(Corr)= -0.39128776 E(CORR)= -114.30308477 Delta=-4.51D-03 NORM(A)= 0.10509061D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 3.1832152D-01 conv= 1.00D-05. RLE energy= -0.3950101825 DE(Corr)= -0.39428756 E(CORR)= -114.30608456 Delta=-3.00D-03 NORM(A)= 0.10540044D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 2.2857479D-01 conv= 1.00D-05. RLE energy= -0.4064675654 DE(Corr)= -0.39732161 E(CORR)= -114.30911861 Delta=-3.03D-03 NORM(A)= 0.10631579D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 3.8964721D-02 conv= 1.00D-05. RLE energy= -0.4043089751 DE(Corr)= -0.40637621 E(CORR)= -114.31817321 Delta=-9.05D-03 NORM(A)= 0.10613985D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 2.4330828D-02 conv= 1.00D-05. RLE energy= -0.4053755308 DE(Corr)= -0.40451682 E(CORR)= -114.31631382 Delta= 1.86D-03 NORM(A)= 0.10625319D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 1.5314209D-03 conv= 1.00D-05. RLE energy= -0.4053626108 DE(Corr)= -0.40536798 E(CORR)= -114.31716498 Delta=-8.51D-04 NORM(A)= 0.10625507D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 6.8752264D-04 conv= 1.00D-05. RLE energy= -0.4053663272 DE(Corr)= -0.40536968 E(CORR)= -114.31716669 Delta=-1.71D-06 NORM(A)= 0.10625497D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 2.3853632D-04 conv= 1.00D-05. RLE energy= -0.4053652050 DE(Corr)= -0.40536361 E(CORR)= -114.31716062 Delta= 6.07D-06 NORM(A)= 0.10625502D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 8.0679571D-05 conv= 1.00D-05. RLE energy= -0.4053649444 DE(Corr)= -0.40536474 E(CORR)= -114.31716174 Delta=-1.12D-06 NORM(A)= 0.10625506D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 2.9527855D-05 conv= 1.00D-05. RLE energy= -0.4053650688 DE(Corr)= -0.40536488 E(CORR)= -114.31716188 Delta=-1.41D-07 NORM(A)= 0.10625507D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 8.8155023D-06 conv= 1.00D-05. RLE energy= -0.4053651132 DE(Corr)= -0.40536507 E(CORR)= -114.31716207 Delta=-1.90D-07 NORM(A)= 0.10625508D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 4.3624174D-06 conv= 1.00D-05. RLE energy= -0.4053650994 DE(Corr)= -0.40536509 E(CORR)= -114.31716210 Delta=-2.30D-08 NORM(A)= 0.10625509D+01 CI/CC converged in 13 iterations to DelEn=-2.30D-08 Conv= 1.00D-07 ErrA1= 4.36D-06 Conv= 1.00D-05 Dominant configurations: *********************** Spin Case I J A B Value ABAB 7 7 9 9 -0.107808D+00 Largest amplitude= 1.08D-01 Time for triples= 111.20 seconds. T4(CCSD)= -0.17549447D-01 T5(CCSD)= 0.10373951D-02 CCSD(T)= -0.11433367415D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 02:24:14 2019, MaxMem= 33554432 cpu: 127.2 (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) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B1) (B2) (B2) (A2) (A1) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.57535 -11.34079 -1.40839 -0.86643 -0.69066 Alpha occ. eigenvalues -- -0.65283 -0.53805 -0.43992 Alpha virt. eigenvalues -- 0.12037 0.14673 0.20718 0.26896 0.44002 Alpha virt. eigenvalues -- 0.44392 0.45680 0.58709 0.61775 0.68437 Alpha virt. eigenvalues -- 0.70541 0.74441 0.86487 0.89366 0.94379 Alpha virt. eigenvalues -- 1.01856 1.07030 1.17451 1.20129 1.22132 Alpha virt. eigenvalues -- 1.33512 1.34046 1.46715 1.64489 1.78421 Alpha virt. eigenvalues -- 1.95001 2.00985 2.17428 2.30533 2.31098 Alpha virt. eigenvalues -- 2.34516 2.49298 2.63317 2.84666 2.87574 Alpha virt. eigenvalues -- 2.93064 3.01524 3.11700 3.17060 3.21416 Alpha virt. eigenvalues -- 3.27098 3.42556 3.46245 3.50556 3.60247 Alpha virt. eigenvalues -- 3.60905 3.62476 3.69586 3.90026 4.02097 Alpha virt. eigenvalues -- 4.13420 4.17189 4.19996 4.24581 4.42872 Alpha virt. eigenvalues -- 4.51735 4.76767 4.76832 4.89550 5.01957 Alpha virt. eigenvalues -- 5.04211 5.04629 5.34635 5.39878 5.59650 Alpha virt. eigenvalues -- 5.66385 5.66941 6.05662 6.12804 6.28580 Alpha virt. eigenvalues -- 6.63171 6.63282 6.85807 6.89109 7.28940 Alpha virt. eigenvalues -- 7.40767 7.52362 7.53081 10.99770 13.50511 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -20.57535 -11.34079 -1.40839 -0.86643 -0.69066 1 1 O 1S 0.97674 -0.00049 -0.18811 0.08251 0.00000 2 2S -0.00916 -0.00022 0.45110 -0.21205 0.00000 3 3S 0.04352 0.00023 0.12138 -0.06130 0.00000 4 4S 0.00193 -0.00023 0.22633 -0.19262 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.19468 7 5PZ -0.00194 -0.00040 -0.07761 -0.08598 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.24832 10 6PZ 0.00215 0.00034 -0.09840 -0.10025 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.14542 13 7PZ -0.00003 -0.00019 -0.01382 -0.05484 0.00000 14 8D 0 0.00017 -0.00002 0.00828 0.00292 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00785 17 8D+2 -0.00012 0.00003 -0.00031 0.00008 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.00068 -0.00027 0.01762 0.00464 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.01878 22 9D+2 -0.00016 -0.00005 0.00028 0.00226 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00011 -0.00002 -0.00487 -0.00074 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00500 27 10F+2 -0.00001 0.00004 -0.00041 -0.00032 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 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00116 31 2 C 1S 0.00007 0.97883 -0.10463 -0.15097 0.00000 32 2S 0.00100 -0.00761 0.23558 0.38379 0.00000 33 3S 0.00011 0.04087 0.05210 0.08823 0.00000 34 4S -0.00103 0.00309 0.06248 0.15204 0.00000 35 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0.00000 0.00000 0.00000 0.00000 87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 5PX 0.00010 82 5PY 0.00000 0.00204 83 5PZ 0.00000 0.00000 0.00057 84 6D 0 0.00000 0.00000 0.00000 0.00002 85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 86 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 86 6D-1 0.00005 87 6D+2 0.00000 0.00003 88 6D-2 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 O 1S 1.96256 0.98128 0.98128 0.00000 2 2S 1.00921 0.50461 0.50461 0.00000 3 3S 0.23638 0.11819 0.11819 0.00000 4 4S 0.55906 0.27953 0.27953 0.00000 5 5PX 0.31379 0.15690 0.15690 0.00000 6 5PY 0.51721 0.25860 0.25860 0.00000 7 5PZ 0.40525 0.20263 0.20263 0.00000 8 6PX 0.57848 0.28924 0.28924 0.00000 9 6PY 0.85105 0.42553 0.42553 0.00000 10 6PZ 0.69728 0.34864 0.34864 0.00000 11 7PX 0.38969 0.19484 0.19484 0.00000 12 7PY 0.47843 0.23922 0.23922 0.00000 13 7PZ 0.28339 0.14169 0.14169 0.00000 14 8D 0 0.00259 0.00130 0.00130 0.00000 15 8D+1 0.00128 0.00064 0.00064 0.00000 16 8D-1 0.00079 0.00040 0.00040 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.01261 0.00631 0.00631 0.00000 20 9D+1 0.01335 0.00668 0.00668 0.00000 21 9D-1 0.00585 0.00292 0.00292 0.00000 22 9D+2 -0.00002 -0.00001 -0.00001 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00106 0.00053 0.00053 0.00000 25 10F+1 0.00077 0.00038 0.00038 0.00000 26 10F-1 0.00058 0.00029 0.00029 0.00000 27 10F+2 0.00001 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00001 0.00000 0.00000 0.00000 30 10F-3 0.00001 0.00000 0.00000 0.00000 31 2 C 1S 1.96457 0.98229 0.98229 0.00000 32 2S 0.82087 0.41044 0.41044 0.00000 33 3S 0.17088 0.08544 0.08544 0.00000 34 4S 0.29658 0.14829 0.14829 0.00000 35 5PX 0.15414 0.07707 0.07707 0.00000 36 5PY 0.29065 0.14532 0.14532 0.00000 37 5PZ 0.31817 0.15909 0.15909 0.00000 38 6PX 0.32739 0.16369 0.16369 0.00000 39 6PY 0.53373 0.26686 0.26686 0.00000 40 6PZ 0.41028 0.20514 0.20514 0.00000 41 7PX 0.16867 0.08434 0.08434 0.00000 42 7PY 0.12405 0.06203 0.06203 0.00000 43 7PZ 0.06050 0.03025 0.03025 0.00000 44 8D 0 0.01157 0.00578 0.00578 0.00000 45 8D+1 0.00762 0.00381 0.00381 0.00000 46 8D-1 0.02096 0.01048 0.01048 0.00000 47 8D+2 0.00235 0.00118 0.00118 0.00000 48 8D-2 0.00000 0.00000 0.00000 0.00000 49 9D 0 0.01342 0.00671 0.00671 0.00000 50 9D+1 0.03216 0.01608 0.01608 0.00000 51 9D-1 0.04041 0.02021 0.02021 0.00000 52 9D+2 0.00397 0.00199 0.00199 0.00000 53 9D-2 0.00000 0.00000 0.00000 0.00000 54 10F 0 0.00358 0.00179 0.00179 0.00000 55 10F+1 0.00443 0.00222 0.00222 0.00000 56 10F-1 0.00623 0.00312 0.00312 0.00000 57 10F+2 0.00080 0.00040 0.00040 0.00000 58 10F-2 0.00000 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 60 10F-3 -0.00006 -0.00003 -0.00003 0.00000 61 3 H 1S 0.26331 0.13165 0.13165 0.00000 62 2S 0.54408 0.27204 0.27204 0.00000 63 3S 0.11723 0.05862 0.05862 0.00000 64 4PX 0.00050 0.00025 0.00025 0.00000 65 4PY 0.00558 0.00279 0.00279 0.00000 66 4PZ 0.00243 0.00122 0.00122 0.00000 67 5PX 0.00329 0.00165 0.00165 0.00000 68 5PY 0.00629 0.00315 0.00315 0.00000 69 5PZ 0.00086 0.00043 0.00043 0.00000 70 6D 0 0.00052 0.00026 0.00026 0.00000 71 6D+1 0.00012 0.00006 0.00006 0.00000 72 6D-1 0.00081 0.00040 0.00040 0.00000 73 6D+2 0.00048 0.00024 0.00024 0.00000 74 6D-2 0.00020 0.00010 0.00010 0.00000 75 4 H 1S 0.26331 0.13165 0.13165 0.00000 76 2S 0.54408 0.27204 0.27204 0.00000 77 3S 0.11723 0.05862 0.05862 0.00000 78 4PX 0.00050 0.00025 0.00025 0.00000 79 4PY 0.00558 0.00279 0.00279 0.00000 80 4PZ 0.00243 0.00122 0.00122 0.00000 81 5PX 0.00329 0.00165 0.00165 0.00000 82 5PY 0.00629 0.00315 0.00315 0.00000 83 5PZ 0.00086 0.00043 0.00043 0.00000 84 6D 0 0.00052 0.00026 0.00026 0.00000 85 6D+1 0.00012 0.00006 0.00006 0.00000 86 6D-1 0.00081 0.00040 0.00040 0.00000 87 6D+2 0.00048 0.00024 0.00024 0.00000 88 6D-2 0.00020 0.00010 0.00010 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.783485 0.678093 -0.070446 -0.070446 2 C 0.678093 4.339133 0.385350 0.385350 3 H -0.070446 0.385350 0.731427 -0.100637 4 H -0.070446 0.385350 -0.100637 0.731427 Atomic-Atomic Spin Densities. 1 2 3 4 1 O 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 O -0.320685 0.000000 2 C 0.212074 0.000000 3 H 0.054306 0.000000 4 H 0.054306 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 O -0.320685 0.000000 2 C 0.320685 0.000000 Electronic spatial extent (au): = 60.2391 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.7548 Tot= 2.7548 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.6538 YY= -11.4409 ZZ= -11.9607 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0313 YY= 0.2442 ZZ= -0.2756 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2116 XYY= 0.0000 XXY= 0.0000 XXZ= 0.5425 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.6112 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.0885 YYYY= -17.6013 ZZZZ= -44.3447 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.9641 XXZZ= -9.0624 YYZZ= -9.7044 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.134515218966D+01 E-N=-3.312148229627D+02 KE= 1.137257771394D+02 Symmetry A1 KE= 1.035527053014D+02 Symmetry A2 KE= 6.996908974232D-34 Symmetry B1 KE= 3.490662258317D+00 Symmetry B2 KE= 6.682409579683D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -20.575346 29.193050 2 (A1)--O -11.340793 16.022469 3 (A1)--O -1.408391 2.709084 4 (A1)--O -0.866434 1.618310 5 (B2)--O -0.690664 1.351967 6 (A1)--O -0.652829 2.233439 7 (B1)--O -0.538046 1.745331 8 (B2)--O -0.439922 1.989238 9 (B1)--V 0.120373 1.370397 10 (A1)--V 0.146726 0.464304 11 (B2)--V 0.207185 0.497773 12 (A1)--V 0.268960 0.653364 13 (A1)--V 0.440018 0.793996 14 (B1)--V 0.443916 1.167125 15 (B2)--V 0.456802 0.773785 16 (A1)--V 0.587089 1.524963 17 (B2)--V 0.617748 1.575305 18 (A1)--V 0.684367 1.488888 19 (A2)--V 0.705405 1.005032 20 (A1)--V 0.744413 1.961366 21 (B1)--V 0.864875 1.915825 22 (B2)--V 0.893664 1.552510 23 (B1)--V 0.943791 1.328998 24 (A1)--V 1.018557 1.325975 25 (B2)--V 1.070302 1.337453 26 (A2)--V 1.174508 1.406413 27 (A1)--V 1.201293 2.259121 28 (B1)--V 1.221321 1.608625 29 (A1)--V 1.335124 2.883638 30 (B2)--V 1.340465 2.119091 31 (B2)--V 1.467154 2.141664 32 (A1)--V 1.644891 2.822805 33 (A1)--V 1.784212 2.700007 34 (A2)--V 1.950012 2.438808 35 (A1)--V 2.009848 3.267965 36 (B1)--V 2.174281 3.298487 37 (B2)--V 2.305329 3.203699 38 (A1)--V 2.310984 3.302077 39 (B1)--V 2.345159 4.626063 40 (A1)--V 2.492980 3.837050 41 (B2)--V 2.633175 3.496062 42 (A1)--V 2.846661 4.318821 43 (B2)--V 2.875743 4.624989 44 (A2)--V 2.930638 3.718612 45 (B1)--V 3.015243 3.707456 46 (B2)--V 3.117002 3.972471 47 (A1)--V 3.170599 4.240731 48 (B1)--V 3.214160 4.027034 49 (A2)--V 3.270985 4.032630 50 (B2)--V 3.425561 4.704637 51 (A1)--V 3.462455 5.132708 52 (B1)--V 3.505563 5.206971 53 (B2)--V 3.602468 4.717882 54 (A1)--V 3.609048 4.451821 55 (A2)--V 3.624762 4.022214 56 (A1)--V 3.695861 4.916847 57 (B2)--V 3.900261 5.004204 58 (B1)--V 4.020966 5.019187 59 (A1)--V 4.134200 4.983912 60 (A2)--V 4.171888 4.677935 61 (B2)--V 4.199958 5.690990 62 (B1)--V 4.245811 4.931862 63 (A1)--V 4.428722 6.467104 64 (B1)--V 4.517346 8.092962 65 (A1)--V 4.767674 7.126751 66 (B2)--V 4.768316 7.613178 67 (B1)--V 4.895498 5.437089 68 (B2)--V 5.019569 6.255015 69 (A2)--V 5.042110 5.759984 70 (A1)--V 5.046291 6.930675 71 (A1)--V 5.346349 6.758040 72 (B2)--V 5.398775 6.266185 73 (A1)--V 5.596502 8.112139 74 (B1)--V 5.663854 6.504520 75 (B2)--V 5.669407 6.557321 76 (B2)--V 6.056616 7.121328 77 (A2)--V 6.128038 7.085649 78 (A1)--V 6.285796 7.844722 79 (B1)--V 6.631712 8.449989 80 (A1)--V 6.632825 9.694121 81 (A2)--V 6.858072 9.338030 82 (A1)--V 6.891092 9.328929 83 (B1)--V 7.289402 9.396902 84 (B2)--V 7.407667 9.807163 85 (A1)--V 7.523617 10.389776 86 (B2)--V 7.530814 8.850307 87 (A1)--V 10.997701 28.841962 88 (A1)--V 13.505108 32.008412 Total kinetic energy from orbitals= 1.137257771394D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 O(17) 0.00000 0.00000 0.00000 0.00000 2 C(13) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 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 4 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 O(17) 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 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 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 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 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 02:24:14 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C1H2O1\LOOS\27-Mar-2019\0 \\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\O\C,1,1.19995954\H,2, 1.1108676,1,122.47953272\H,2,1.1108676,1,122.47953272,3,180.,0\\Versio n=ES64L-G09RevD.01\State=1-A1\HF=-113.911797\MP2=-114.3069297\MP3=-114 .3117684\PUHF=-113.911797\PMP2-0=-114.3069297\MP4SDQ=-114.3185837\CCSD =-114.3171621\CCSD(T)=-114.3336741\RMSD=3.921e-09\PG=C02V [C2(C1O1),SG V(H2)]\\@ Spring appears, and we are once more children. -- Anonymous Job cpu time: 0 days 0 hours 2 minutes 12.8 seconds. File lengths (MBytes): RWF= 120 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 02:24:14 2019.