Entering Gaussian System, Link 0=g09 Input=CH4O.inp Output=CH4O.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39855.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39856. 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 23:49:28 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 AB H 1 AH3 2 H3AB H 2 BH9 1 H9BA 3 180. 0 X 1 1. 2 BAH12 3 180. 0 H 1 AH1 5 H1AH2 2 90. 0 H 1 AH1 5 H1AH2 2 -90. 0 Variables: AB 1.41527 AH1 1.10037 AH3 1.09348 BH9 0.96129 H1AH2 54.13726 BAH12 131.3151 H3AB 106.94071 H9BA 107.85114 NAtoms= 6 NQM= 6 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 5 6 IAtWgt= 12 16 1 1 1 1 AtmWgt= 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 8.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Mon Mar 25 23:49:28 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 8 0 0.000000 0.000000 1.415268 3 1 0 1.046033 0.000000 -0.318621 4 1 0 -0.915011 0.000000 1.709947 5 1 0 -0.484190 -0.891768 -0.425597 6 1 0 -0.484190 0.891768 -0.425597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.415268 0.000000 3 H 1.093482 2.024983 0.000000 4 H 1.939372 0.961292 2.821486 0.000000 5 H 1.100374 2.102017 1.774338 2.354019 0.000000 6 H 1.100374 2.102017 1.774338 2.354019 1.783537 6 6 H 0.000000 Stoichiometry CH4O Framework group CS[SG(CH2O),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046520 0.659015 0.000000 2 8 0 -0.046520 -0.756253 0.000000 3 1 0 -1.092552 0.977636 0.000000 4 1 0 0.868491 -1.050932 0.000000 5 1 0 0.437670 1.084612 0.891768 6 1 0 0.437670 1.084612 -0.891768 --------------------------------------------------------------------- Rotational constants (GHZ): 127.8905549 24.8667390 23.9865672 Leave Link 202 at Mon Mar 25 23:49:28 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: 4 primitive shells out of 64 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 7 bf 1 - 1 -0.087909850439 1.245358447892 0.000000000000 0.6665000000D+04 0.6935163173D-03 0.1000000000D+04 0.5341502433D-02 0.2280000000D+03 0.2713667141D-01 0.6471000000D+02 0.1019923853D+00 0.2106000000D+02 0.2755086365D+00 0.7495000000D+01 0.4510864331D+00 0.2797000000D+01 0.2875657448D+00 Atom C1 Shell 2 S 7 bf 2 - 2 -0.087909850439 1.245358447892 0.000000000000 0.6665000000D+04 0.7733547404D-05 0.2280000000D+03 0.2780721367D-03 0.6471000000D+02 -0.2578756542D-02 0.2106000000D+02 -0.8950876838D-02 0.7495000000D+01 -0.1060588547D+00 0.2797000000D+01 -0.1315176856D+00 0.5215000000D+00 0.1099486598D+01 Atom C1 Shell 3 S 1 bf 3 - 3 -0.087909850439 1.245358447892 0.000000000000 0.1596000000D+00 0.1000000000D+01 Atom C1 Shell 4 P 3 bf 4 - 6 -0.087909850439 1.245358447892 0.000000000000 0.9439000000D+01 0.5697925159D-01 0.2002000000D+01 0.3132072115D+00 0.5456000000D+00 0.7603767417D+00 Atom C1 Shell 5 P 1 bf 7 - 9 -0.087909850439 1.245358447892 0.000000000000 0.1517000000D+00 0.1000000000D+01 Atom C1 Shell 6 D 1 bf 10 - 14 -0.087909850439 1.245358447892 0.000000000000 0.5500000000D+00 0.1000000000D+01 Atom O2 Shell 7 S 7 bf 15 - 15 -0.087909850439 -1.429110438950 0.000000000000 0.1172000000D+05 0.7118644339D-03 0.1759000000D+04 0.5485201992D-02 0.4008000000D+03 0.2790992963D-01 0.1137000000D+03 0.1051332075D+00 0.3703000000D+02 0.2840024898D+00 0.1327000000D+02 0.4516739459D+00 0.5025000000D+01 0.2732081255D+00 Atom O2 Shell 8 S 7 bf 16 - 16 -0.087909850439 -1.429110438950 0.000000000000 0.1172000000D+05 0.7690300460D-05 0.4008000000D+03 0.3134845790D-03 0.1137000000D+03 -0.2966148530D-02 0.3703000000D+02 -0.1087535430D-01 0.1327000000D+02 -0.1207538168D+00 0.5025000000D+01 -0.1062752639D+00 0.1013000000D+01 0.1095975478D+01 Atom O2 Shell 9 S 1 bf 17 - 17 -0.087909850439 -1.429110438950 0.000000000000 0.3023000000D+00 0.1000000000D+01 Atom O2 Shell 10 P 3 bf 18 - 20 -0.087909850439 -1.429110438950 0.000000000000 0.1770000000D+02 0.6267916628D-01 0.3854000000D+01 0.3335365659D+00 0.1046000000D+01 0.7412396416D+00 Atom O2 Shell 11 P 1 bf 21 - 23 -0.087909850439 -1.429110438950 0.000000000000 0.2753000000D+00 0.1000000000D+01 Atom O2 Shell 12 D 1 bf 24 - 28 -0.087909850439 -1.429110438950 0.000000000000 0.1185000000D+01 0.1000000000D+01 Atom H3 Shell 13 S 3 bf 29 - 29 -2.064624975089 1.847465053989 0.000000000000 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H3 Shell 14 S 1 bf 30 - 30 -2.064624975089 1.847465053989 0.000000000000 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 15 P 1 bf 31 - 33 -2.064624975089 1.847465053989 0.000000000000 0.7270000000D+00 0.1000000000D+01 Atom H4 Shell 16 S 3 bf 34 - 34 1.641210976726 -1.985973206028 0.000000000000 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H4 Shell 17 S 1 bf 35 - 35 1.641210976726 -1.985973206028 0.000000000000 0.1220000000D+00 0.1000000000D+01 Atom H4 Shell 18 P 1 bf 36 - 38 1.641210976726 -1.985973206028 0.000000000000 0.7270000000D+00 0.1000000000D+01 Atom H5 Shell 19 S 3 bf 39 - 39 0.827075952253 2.049620488145 1.685197975052 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H5 Shell 20 S 1 bf 40 - 40 0.827075952253 2.049620488145 1.685197975052 0.1220000000D+00 0.1000000000D+01 Atom H5 Shell 21 P 1 bf 41 - 43 0.827075952253 2.049620488145 1.685197975052 0.7270000000D+00 0.1000000000D+01 Atom H6 Shell 22 S 3 bf 44 - 44 0.827075952253 2.049620488145 -1.685197975052 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H6 Shell 23 S 1 bf 45 - 45 0.827075952253 2.049620488145 -1.685197975052 0.1220000000D+00 0.1000000000D+01 Atom H6 Shell 24 P 1 bf 46 - 48 0.827075952253 2.049620488145 -1.685197975052 0.7270000000D+00 0.1000000000D+01 There are 35 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 33 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 48 basis functions, 94 primitive gaussians, 50 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.3119179814 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= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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 23:49:28 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= 48 RedAO= T EigKep= 2.25D-02 NBF= 33 15 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 33 15 Leave Link 302 at Mon Mar 25 23:49:28 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 23:49:28 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+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= -115.211863490677 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Leave Link 401 at Mon Mar 25 23:49:28 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=1590936. IVT= 26810 IEndB= 26810 NGot= 33554432 MDV= 32814745 LenX= 32814745 LenY= 32811804 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= 1176 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -114.944392314133 DIIS: error= 4.33D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -114.944392314133 IErMin= 1 ErrMin= 4.33D-02 ErrMax= 4.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-01 BMatP= 1.34D-01 IDIUse=3 WtCom= 5.67D-01 WtEn= 4.33D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.605 Goal= None Shift= 0.000 GapD= 0.605 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=6.94D-03 MaxDP=9.67D-02 OVMax= 9.87D-02 Cycle 2 Pass 1 IDiag 1: E= -115.029582071349 Delta-E= -0.085189757215 Rises=F Damp=F DIIS: error= 1.87D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -115.029582071349 IErMin= 2 ErrMin= 1.87D-02 ErrMax= 1.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-02 BMatP= 1.34D-01 IDIUse=3 WtCom= 8.13D-01 WtEn= 1.87D-01 Coeff-Com: 0.271D+00 0.729D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.221D+00 0.779D+00 Gap= 0.646 Goal= None Shift= 0.000 RMSDP=2.51D-03 MaxDP=3.94D-02 DE=-8.52D-02 OVMax= 3.46D-02 Cycle 3 Pass 1 IDiag 1: E= -115.048193797150 Delta-E= -0.018611725802 Rises=F Damp=F DIIS: error= 3.52D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -115.048193797150 IErMin= 3 ErrMin= 3.52D-03 ErrMax= 3.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-03 BMatP= 2.57D-02 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.52D-02 Coeff-Com: -0.127D-01 0.139D+00 0.873D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.123D-01 0.134D+00 0.878D+00 Gap= 0.625 Goal= None Shift= 0.000 RMSDP=4.67D-04 MaxDP=9.08D-03 DE=-1.86D-02 OVMax= 8.05D-03 Cycle 4 Pass 1 IDiag 1: E= -115.049062664438 Delta-E= -0.000868867288 Rises=F Damp=F DIIS: error= 7.53D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -115.049062664438 IErMin= 4 ErrMin= 7.53D-04 ErrMax= 7.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-05 BMatP= 1.16D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.53D-03 Coeff-Com: -0.962D-02 0.455D-02 0.195D+00 0.810D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.955D-02 0.452D-02 0.194D+00 0.811D+00 Gap= 0.626 Goal= None Shift= 0.000 RMSDP=1.23D-04 MaxDP=1.62D-03 DE=-8.69D-04 OVMax= 2.13D-03 Cycle 5 Pass 1 IDiag 1: E= -115.049112628722 Delta-E= -0.000049964284 Rises=F Damp=F DIIS: error= 2.01D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -115.049112628722 IErMin= 5 ErrMin= 2.01D-04 ErrMax= 2.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-06 BMatP= 5.21D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.01D-03 Coeff-Com: 0.104D-02-0.124D-01-0.732D-01-0.154D-02 0.109D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.103D-02-0.124D-01-0.731D-01-0.154D-02 0.109D+01 Gap= 0.627 Goal= None Shift= 0.000 RMSDP=4.48D-05 MaxDP=4.98D-04 DE=-5.00D-05 OVMax= 6.63D-04 Cycle 6 Pass 1 IDiag 1: E= -115.049116864103 Delta-E= -0.000004235381 Rises=F Damp=F DIIS: error= 3.29D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -115.049116864103 IErMin= 6 ErrMin= 3.29D-05 ErrMax= 3.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-08 BMatP= 2.73D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.332D-03 0.225D-03-0.293D-02-0.339D-01-0.955D-01 0.113D+01 Coeff: 0.332D-03 0.225D-03-0.293D-02-0.339D-01-0.955D-01 0.113D+01 Gap= 0.627 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=1.17D-04 DE=-4.24D-06 OVMax= 1.89D-04 Cycle 7 Pass 1 IDiag 1: E= -115.049117041616 Delta-E= -0.000000177513 Rises=F Damp=F DIIS: error= 7.64D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -115.049117041616 IErMin= 7 ErrMin= 7.64D-06 ErrMax= 7.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-09 BMatP= 7.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-03 0.352D-03 0.399D-02 0.886D-02-0.685D-02-0.364D+00 Coeff-Com: 0.136D+01 Coeff: -0.143D-03 0.352D-03 0.399D-02 0.886D-02-0.685D-02-0.364D+00 Coeff: 0.136D+01 Gap= 0.627 Goal= None Shift= 0.000 RMSDP=2.91D-06 MaxDP=4.16D-05 DE=-1.78D-07 OVMax= 6.29D-05 Cycle 8 Pass 1 IDiag 1: E= -115.049117051493 Delta-E= -0.000000009877 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -115.049117051493 IErMin= 8 ErrMin= 1.05D-06 ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 3.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.421D-04-0.124D-03-0.137D-02-0.275D-02 0.360D-02 0.125D+00 Coeff-Com: -0.565D+00 0.144D+01 Coeff: 0.421D-04-0.124D-03-0.137D-02-0.275D-02 0.360D-02 0.125D+00 Coeff: -0.565D+00 0.144D+01 Gap= 0.627 Goal= None Shift= 0.000 RMSDP=5.90D-07 MaxDP=6.53D-06 DE=-9.88D-09 OVMax= 1.20D-05 Cycle 9 Pass 1 IDiag 1: E= -115.049117051808 Delta-E= -0.000000000315 Rises=F Damp=F DIIS: error= 2.72D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -115.049117051808 IErMin= 9 ErrMin= 2.72D-07 ErrMax= 2.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-12 BMatP= 1.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.796D-05 0.252D-04 0.272D-03 0.487D-03-0.922D-03-0.233D-01 Coeff-Com: 0.114D+00-0.361D+00 0.127D+01 Coeff: -0.796D-05 0.252D-04 0.272D-03 0.487D-03-0.922D-03-0.233D-01 Coeff: 0.114D+00-0.361D+00 0.127D+01 Gap= 0.627 Goal= None Shift= 0.000 RMSDP=5.50D-08 MaxDP=6.17D-07 DE=-3.15D-10 OVMax= 1.17D-06 Cycle 10 Pass 1 IDiag 1: E= -115.049117051813 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 5.95D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -115.049117051813 IErMin=10 ErrMin= 5.95D-08 ErrMax= 5.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-14 BMatP= 1.84D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.417D-06 0.965D-06 0.113D-04 0.388D-04-0.143D-04-0.119D-02 Coeff-Com: 0.414D-02 0.288D-04-0.227D+00 0.122D+01 Coeff: -0.417D-06 0.965D-06 0.113D-04 0.388D-04-0.143D-04-0.119D-02 Coeff: 0.414D-02 0.288D-04-0.227D+00 0.122D+01 Gap= 0.627 Goal= None Shift= 0.000 RMSDP=1.28D-08 MaxDP=1.36D-07 DE=-4.69D-12 OVMax= 2.64D-07 Cycle 11 Pass 1 IDiag 1: E= -115.049117051813 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 9.61D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -115.049117051813 IErMin=11 ErrMin= 9.61D-09 ErrMax= 9.61D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-15 BMatP= 9.59D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.468D-06-0.153D-05-0.159D-04-0.295D-04 0.487D-04 0.139D-02 Coeff-Com: -0.660D-02 0.199D-01-0.482D-01-0.113D+00 0.115D+01 Coeff: 0.468D-06-0.153D-05-0.159D-04-0.295D-04 0.487D-04 0.139D-02 Coeff: -0.660D-02 0.199D-01-0.482D-01-0.113D+00 0.115D+01 Gap= 0.627 Goal= None Shift= 0.000 RMSDP=2.68D-09 MaxDP=2.58D-08 DE=-2.27D-13 OVMax= 3.91D-08 SCF Done: E(ROHF) = -115.049117052 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0011 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.149251374342D+02 PE=-3.518091593661D+02 EE= 8.152298689871D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 25 23:49:29 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 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= 1.17D+04 ExpMxC= 4.01D+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 1.06D-04 Largest core mixing into a valence orbital is 4.03D-05 Largest valence mixing into a core orbital is 1.06D-04 Largest core mixing into a valence orbital is 4.03D-05 Range of M.O.s used for correlation: 3 48 NBasis= 48 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 46 NOA= 7 NOB= 7 NVA= 39 NVB= 39 Singles contribution to E2= -0.1365853016D-15 Leave Link 801 at Mon Mar 25 23:49:29 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 7 LenV= 33334360 LASXX= 151259 LTotXX= 151259 LenRXX= 317498 LTotAB= 166239 MaxLAS= 355488 LenRXY= 0 NonZer= 468757 LenScr= 1310720 LnRSAI= 355488 LnScr1= 1048576 LExtra= 0 Total= 3032282 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 7. (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= 7 LenV= 33334360 LASXX= 151259 LTotXX= 151259 LenRXX= 271093 LTotAB= 119834 MaxLAS= 355488 LenRXY= 0 NonZer= 422352 LenScr= 1179648 LnRSAI= 355488 LnScr1= 1048576 LExtra= 0 Total= 2854805 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 7. (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 = 0.1135754418D-01 E2= -0.3996419094D-01 alpha-beta T2 = 0.7409986582D-01 E2= -0.2587528790D+00 beta-beta T2 = 0.1135754418D-01 E2= -0.3996419094D-01 ANorm= 0.1047289336D+01 E2 = -0.3386812609D+00 EUMP2 = -0.11538779831274D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.11504911705D+03 E(PMP2)= -0.11538779831D+03 Leave Link 804 at Mon Mar 25 23:49:30 2019, MaxMem= 33554432 cpu: 0.4 (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=1534200. 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= 1176 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= 140 NAB= 49 NAA= 21 NBB= 21. DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. MP4(R+Q)= 0.24183327D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 5.5103631D-02 conv= 1.00D-05. RLE energy= -0.3341445252 E3= -0.19584995D-01 EROMP3= -0.11540738331D+03 E4(SDQ)= -0.49216684D-02 ROMP4(SDQ)= -0.11541230498D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.33408293 E(Corr)= -115.38319998 NORM(A)= 0.10458937D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.1870225D-01 conv= 1.00D-05. RLE energy= -0.3367859987 DE(Corr)= -0.35321267 E(CORR)= -115.40232972 Delta=-1.91D-02 NORM(A)= 0.10466459D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.7417569D-01 conv= 1.00D-05. RLE energy= -0.3522545957 DE(Corr)= -0.35428671 E(CORR)= -115.40340376 Delta=-1.07D-03 NORM(A)= 0.10522270D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.6906473D-01 conv= 1.00D-05. RLE energy= -0.3716627099 DE(Corr)= -0.35938562 E(CORR)= -115.40850267 Delta=-5.10D-03 NORM(A)= 0.10619034D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.1615291D-01 conv= 1.00D-05. RLE energy= -0.3627410226 DE(Corr)= -0.36642734 E(CORR)= -115.41554439 Delta=-7.04D-03 NORM(A)= 0.10572617D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.2832112D-02 conv= 1.00D-05. RLE energy= -0.3635935366 DE(Corr)= -0.36327850 E(CORR)= -115.41239555 Delta= 3.15D-03 NORM(A)= 0.10577100D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 8.0224633D-04 conv= 1.00D-05. RLE energy= -0.3635893325 DE(Corr)= -0.36359117 E(CORR)= -115.41270822 Delta=-3.13D-04 NORM(A)= 0.10577110D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.7352035D-04 conv= 1.00D-05. RLE energy= -0.3635893013 DE(Corr)= -0.36359030 E(CORR)= -115.41270736 Delta= 8.63D-07 NORM(A)= 0.10577111D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 8.9429032D-05 conv= 1.00D-05. RLE energy= -0.3635892485 DE(Corr)= -0.36358894 E(CORR)= -115.41270599 Delta= 1.37D-06 NORM(A)= 0.10577116D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.3962029D-05 conv= 1.00D-05. RLE energy= -0.3635892420 DE(Corr)= -0.36358924 E(CORR)= -115.41270630 Delta=-3.09D-07 NORM(A)= 0.10577117D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.1999779D-05 conv= 1.00D-05. RLE energy= -0.3635892613 DE(Corr)= -0.36358922 E(CORR)= -115.41270627 Delta= 2.08D-08 NORM(A)= 0.10577118D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.4941848D-06 conv= 1.00D-05. RLE energy= -0.3635892724 DE(Corr)= -0.36358927 E(CORR)= -115.41270632 Delta=-4.47D-08 NORM(A)= 0.10577118D+01 CI/CC converged in 12 iterations to DelEn=-4.47D-08 Conv= 1.00D-07 ErrA1= 3.49D-06 Conv= 1.00D-05 Largest amplitude= 2.63D-02 Time for triples= 14.26 seconds. T4(CCSD)= -0.80463731D-02 T5(CCSD)= 0.29165169D-03 CCSD(T)= -0.11542046104D+03 Discarding MO integrals. Leave Link 913 at Mon Mar 25 23:50:11 2019, MaxMem= 33554432 cpu: 19.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.55092 -11.27607 -1.35173 -0.91968 -0.68386 Alpha occ. eigenvalues -- -0.61263 -0.58611 -0.49570 -0.44232 Alpha virt. eigenvalues -- 0.18434 0.22346 0.26680 0.26742 0.36530 Alpha virt. eigenvalues -- 0.62748 0.64360 0.72895 0.80368 0.85821 Alpha virt. eigenvalues -- 0.89621 0.89880 1.11495 1.14936 1.16759 Alpha virt. eigenvalues -- 1.27519 1.32914 1.45143 1.59358 1.65877 Alpha virt. eigenvalues -- 1.67611 1.86375 1.90389 1.93416 1.94395 Alpha virt. eigenvalues -- 2.01049 2.13269 2.28936 2.35992 2.39750 Alpha virt. eigenvalues -- 2.50937 2.73916 2.74622 2.77059 3.30518 Alpha virt. eigenvalues -- 3.39843 3.43792 3.60097 4.08832 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.55092 -11.27607 -1.35173 -0.91968 -0.68386 1 1 C 1S -0.00001 0.99733 -0.06789 -0.17043 -0.02019 2 2S 0.00003 0.01782 0.13289 0.35505 0.03762 3 3S 0.00245 -0.00720 0.03720 0.21449 0.03697 4 4PX 0.00002 0.00007 0.00562 -0.01625 0.19309 5 4PY -0.00030 -0.00057 -0.10353 0.05495 0.19687 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00003 -0.00004 0.00859 0.00233 0.09193 8 5PY -0.00107 -0.00055 -0.01466 0.02926 0.07441 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6D 0 0.00010 -0.00001 -0.01515 -0.00109 0.01931 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 0.00014 0.00000 -0.02561 0.00175 0.01983 14 6D-2 -0.00005 0.00000 -0.00582 0.00353 -0.01511 15 2 O 1S 0.99714 -0.00007 -0.20240 0.05721 0.03869 16 2S 0.01573 0.00042 0.42368 -0.13024 -0.08633 17 3S -0.00469 -0.00058 0.41549 -0.12626 -0.17755 18 4PX 0.00136 -0.00002 0.05795 -0.07818 0.37930 19 4PY 0.00090 0.00025 0.05330 0.17300 -0.17988 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5PX -0.00042 -0.00029 -0.00495 -0.01364 0.19300 22 5PY -0.00151 -0.00062 0.03390 0.09811 -0.07913 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 6D 0 0.00007 0.00021 -0.00643 -0.00394 -0.00400 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00022 0.00015 -0.00389 -0.01375 0.01849 28 6D-2 -0.00008 0.00001 -0.00020 0.00401 0.00327 29 3 H 1S -0.00032 0.00012 0.03698 0.19442 -0.06346 30 2S -0.00016 0.00125 0.00594 0.03099 -0.01112 31 3PX -0.00007 -0.00025 0.00614 0.02450 -0.00335 32 3PY 0.00010 0.00014 -0.00412 -0.00471 0.00359 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4 H 1S -0.00002 0.00033 0.17380 -0.15317 0.30752 35 2S 0.00008 0.00021 0.00604 -0.02078 0.06913 36 3PX 0.00069 -0.00008 -0.03460 0.02364 -0.03436 37 3PY -0.00011 0.00031 0.01390 -0.00532 0.01449 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 5 H 1S -0.00031 0.00012 0.03542 0.18472 0.14483 40 2S -0.00011 0.00132 0.00302 0.02570 0.03543 41 3PX 0.00002 0.00012 -0.00327 -0.01142 -0.00160 42 3PY 0.00015 0.00015 -0.00536 -0.00810 -0.00017 43 3PZ 0.00003 0.00022 -0.00610 -0.01958 -0.01316 44 6 H 1S -0.00031 0.00012 0.03542 0.18472 0.14483 45 2S -0.00011 0.00132 0.00302 0.02570 0.03543 46 3PX 0.00002 0.00012 -0.00327 -0.01142 -0.00160 47 3PY 0.00015 0.00015 -0.00536 -0.00810 -0.00017 48 3PZ -0.00003 -0.00022 0.00610 0.01958 0.01316 6 7 8 9 10 O O O O V Eigenvalues -- -0.61263 -0.58611 -0.49570 -0.44232 0.18434 1 1 C 1S 0.00000 -0.00193 -0.00782 0.00000 -0.08454 2 2S 0.00000 0.00985 0.02451 0.00000 0.02427 3 3S 0.00000 -0.00652 -0.01543 0.00000 1.72890 4 4PX 0.00000 0.25138 -0.30690 0.00000 0.03370 5 4PY 0.00000 -0.28271 -0.11657 0.00000 0.14411 6 4PZ 0.36566 0.00000 0.00000 -0.23762 0.00000 7 5PX 0.00000 0.13189 -0.11533 0.00000 0.11294 8 5PY 0.00000 -0.10478 -0.00903 0.00000 0.34344 9 5PZ 0.15408 0.00000 0.00000 -0.08154 0.00000 10 6D 0 0.00000 -0.01077 -0.02113 0.00000 0.00157 11 6D+1 0.01797 0.00000 0.00000 -0.01418 0.00000 12 6D-1 -0.00506 0.00000 0.00000 -0.04073 0.00000 13 6D+2 0.00000 -0.03919 0.00337 0.00000 -0.00541 14 6D-2 0.00000 -0.00260 -0.03169 0.00000 0.00013 15 2 O 1S 0.00000 0.02706 0.04578 0.00000 -0.04572 16 2S 0.00000 -0.06051 -0.10059 0.00000 0.05649 17 3S 0.00000 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6 H 1S 0.00000 -0.00002 -0.00002 -0.00304 -0.01182 45 2S -0.00001 -0.00018 -0.00013 -0.01182 -0.01469 46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 3PZ 0.00000 0.00000 0.00000 0.00061 0.00014 41 42 43 44 45 41 3PX 0.00075 42 3PY 0.00000 0.00046 43 3PZ 0.00000 0.00000 0.00177 44 6 H 1S 0.00000 0.00000 0.00061 0.38995 45 2S 0.00000 0.00000 0.00014 0.10601 0.07220 46 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 3PZ 0.00000 0.00000 0.00014 0.00000 0.00000 46 47 48 46 3PX 0.00075 47 3PY 0.00000 0.00046 48 3PZ 0.00000 0.00000 0.00177 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.99846 0.99923 0.99923 0.00000 2 2S 0.65719 0.32859 0.32859 0.00000 3 3S 0.37255 0.18628 0.18628 0.00000 4 4PX 0.70796 0.35398 0.35398 0.00000 5 4PY 0.55452 0.27726 0.27726 0.00000 6 4PZ 0.69296 0.34648 0.34648 0.00000 7 5PX 0.32752 0.16376 0.16376 0.00000 8 5PY 0.13771 0.06886 0.06886 0.00000 9 5PZ 0.29144 0.14572 0.14572 0.00000 10 6D 0 0.01577 0.00788 0.00788 0.00000 11 6D+1 0.00909 0.00455 0.00455 0.00000 12 6D-1 0.02998 0.01499 0.01499 0.00000 13 6D+2 0.03176 0.01588 0.01588 0.00000 14 6D-2 0.02179 0.01089 0.01089 0.00000 15 2 O 1S 1.99879 0.99940 0.99940 0.00000 16 2S 0.83221 0.41610 0.41610 0.00000 17 3S 0.89690 0.44845 0.44845 0.00000 18 4PX 0.88145 0.44073 0.44073 0.00000 19 4PY 0.80845 0.40422 0.40422 0.00000 20 4PZ 1.13510 0.56755 0.56755 0.00000 21 5PX 0.50559 0.25279 0.25279 0.00000 22 5PY 0.52018 0.26009 0.26009 0.00000 23 5PZ 0.79097 0.39549 0.39549 0.00000 24 6D 0 0.00250 0.00125 0.00125 0.00000 25 6D+1 0.00061 0.00030 0.00030 0.00000 26 6D-1 0.00154 0.00077 0.00077 0.00000 27 6D+2 0.00800 0.00400 0.00400 0.00000 28 6D-2 0.00241 0.00121 0.00121 0.00000 29 3 H 1S 0.76111 0.38055 0.38055 0.00000 30 2S 0.16881 0.08440 0.08440 0.00000 31 3PX 0.02030 0.01015 0.01015 0.00000 32 3PY 0.00350 0.00175 0.00175 0.00000 33 3PZ 0.00573 0.00286 0.00286 0.00000 34 4 H 1S 0.69221 0.34610 0.34610 0.00000 35 2S 0.06449 0.03224 0.03224 0.00000 36 3PX 0.04283 0.02141 0.02141 0.00000 37 3PY 0.01752 0.00876 0.00876 0.00000 38 3PZ 0.02163 0.01082 0.01082 0.00000 39 5 H 1S 0.76575 0.38288 0.38288 0.00000 40 2S 0.18877 0.09439 0.09439 0.00000 41 3PX 0.00833 0.00417 0.00417 0.00000 42 3PY 0.00532 0.00266 0.00266 0.00000 43 3PZ 0.01605 0.00803 0.00803 0.00000 44 6 H 1S 0.76575 0.38288 0.38288 0.00000 45 2S 0.18877 0.09439 0.09439 0.00000 46 3PX 0.00833 0.00417 0.00417 0.00000 47 3PY 0.00532 0.00266 0.00266 0.00000 48 3PZ 0.01605 0.00803 0.00803 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331411 0.318862 0.415928 -0.042796 0.412652 0.412652 2 O 0.318862 7.791465 -0.024318 0.358612 -0.029958 -0.029958 3 H 0.415928 -0.024318 0.621053 0.007685 -0.030451 -0.030451 4 H -0.042796 0.358612 0.007685 0.526119 -0.005468 -0.005468 5 H 0.412652 -0.029958 -0.030451 -0.005468 0.677156 -0.039702 6 H 0.412652 -0.029958 -0.030451 -0.005468 -0.039702 0.677156 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 C 0.151292 0.000000 2 O -0.384705 0.000000 3 H 0.040554 0.000000 4 H 0.161316 0.000000 5 H 0.015771 0.000000 6 H 0.015771 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 0.223389 0.000000 2 O -0.223389 0.000000 Electronic spatial extent (au): = 83.8698 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4567 Y= 1.0380 Z= 0.0000 Tot= 1.7887 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5305 YY= -13.0789 ZZ= -13.5276 XY= -2.1115 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1818 YY= -0.3665 ZZ= -0.8153 XY= -2.1115 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2575 YYY= -3.7207 ZZZ= 0.0000 XYY= 2.2891 XXY= -2.3845 XXZ= 0.0000 XZZ= 0.5847 YZZ= -0.5854 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.1985 YYYY= -60.4093 ZZZZ= -18.9035 XXXY= -1.1967 XXXZ= 0.0000 YYYX= -1.1602 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.8522 XXZZ= -6.5983 YYZZ= -13.4933 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.8647 N-N= 4.031191798138D+01 E-N=-3.518091593770D+02 KE= 1.149251374342D+02 Symmetry A' KE= 1.083673374090D+02 Symmetry A" KE= 6.557800025167D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.550918 29.200392 2 O -11.276075 16.029751 3 O -1.351729 2.553103 4 O -0.919679 1.499531 5 O -0.683857 1.591826 6 O -0.612631 1.284463 7 O -0.586113 1.631982 8 O -0.495703 1.677083 9 O -0.442318 1.994437 10 V 0.184345 0.661494 11 V 0.223456 0.799064 12 V 0.266799 0.632320 13 V 0.267424 0.650586 14 V 0.365296 1.273612 15 V 0.627481 1.239129 16 V 0.643599 1.267797 17 V 0.728946 2.539585 18 V 0.803682 2.063072 19 V 0.858214 2.096077 20 V 0.896215 2.280432 21 V 0.898803 2.283660 22 V 1.114950 2.360692 23 V 1.149355 2.375083 24 V 1.167592 2.007929 25 V 1.275191 2.984651 26 V 1.329142 2.879216 27 V 1.451430 2.311788 28 V 1.593583 2.125727 29 V 1.658770 2.284695 30 V 1.676106 2.038959 31 V 1.863754 2.298460 32 V 1.903894 2.742633 33 V 1.934163 2.892413 34 V 1.943949 2.639876 35 V 2.010493 2.882292 36 V 2.132689 2.954453 37 V 2.289357 3.167519 38 V 2.359919 2.872378 39 V 2.397498 3.649208 40 V 2.509366 4.190303 41 V 2.739157 4.347006 42 V 2.746216 4.235878 43 V 2.770593 4.407246 44 V 3.305180 4.447509 45 V 3.398434 4.583406 46 V 3.437916 4.777743 47 V 3.600965 5.020995 48 V 4.088321 5.678321 Total kinetic energy from orbitals= 1.149251374342D+02 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 O(17) 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 5 H(1) 0.00000 0.00000 0.00000 0.00000 6 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 5 Atom 0.000000 0.000000 0.000000 6 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 5 Atom 0.000000 0.000000 0.000000 6 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 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 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 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 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 6 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 23:50:11 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H4O1\LOOS\25-Mar-2019\ 0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\O,1,1.41526798\H,1 ,1.09348232,2,106.94071399\H,2,0.96129158,1,107.8511363,3,180.,0\X,1,1 .,2,131.31510075,3,180.,0\H,1,1.10037418,5,54.13726394,2,90.,0\H,1,1.1 0037418,5,54.13726394,2,-90.,0\\Version=ES64L-G09RevD.01\State=1-A'\HF =-115.0491171\MP2=-115.3877983\MP3=-115.4073833\PUHF=-115.0491171\PMP2 -0=-115.3877983\MP4SDQ=-115.412305\CCSD=-115.4127063\CCSD(T)=-115.4204 61\RMSD=2.683e-09\PG=CS [SG(C1H2O1),X(H2)]\\@ THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 0 minutes 21.7 seconds. File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 25 23:50:11 2019.