Entering Gaussian System, Link 0=g09 Input=H3COH.inp Output=H3COH.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192563.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192564. 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 02:59:54 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 Wed Mar 27 02:59:54 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 Wed Mar 27 02:59:54 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 84 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 7 bf 1 - 1 -0.087909850439 1.245358447892 0.000000000000 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 -0.087909850439 1.245358447892 0.000000000000 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 -0.087909850439 1.245358447892 0.000000000000 0.9059000000D+00 0.1000000000D+01 Atom C1 Shell 4 S 1 bf 4 - 4 -0.087909850439 1.245358447892 0.000000000000 0.1285000000D+00 0.1000000000D+01 Atom C1 Shell 5 P 3 bf 5 - 7 -0.087909850439 1.245358447892 0.000000000000 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 -0.087909850439 1.245358447892 0.000000000000 0.3827000000D+00 0.1000000000D+01 Atom C1 Shell 7 P 1 bf 11 - 13 -0.087909850439 1.245358447892 0.000000000000 0.1209000000D+00 0.1000000000D+01 Atom C1 Shell 8 D 1 bf 14 - 18 -0.087909850439 1.245358447892 0.000000000000 0.1097000000D+01 0.1000000000D+01 Atom C1 Shell 9 D 1 bf 19 - 23 -0.087909850439 1.245358447892 0.000000000000 0.3180000000D+00 0.1000000000D+01 Atom C1 Shell 10 F 1 bf 24 - 30 -0.087909850439 1.245358447892 0.000000000000 0.7610000000D+00 0.1000000000D+01 Atom O2 Shell 11 S 7 bf 31 - 31 -0.087909850439 -1.429110438950 0.000000000000 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 O2 Shell 12 S 6 bf 32 - 32 -0.087909850439 -1.429110438950 0.000000000000 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 O2 Shell 13 S 1 bf 33 - 33 -0.087909850439 -1.429110438950 0.000000000000 0.1752000000D+01 0.1000000000D+01 Atom O2 Shell 14 S 1 bf 34 - 34 -0.087909850439 -1.429110438950 0.000000000000 0.2384000000D+00 0.1000000000D+01 Atom O2 Shell 15 P 3 bf 35 - 37 -0.087909850439 -1.429110438950 0.000000000000 0.3446000000D+02 0.4116348957D-01 0.7749000000D+01 0.2577628359D+00 0.2280000000D+01 0.8024192744D+00 Atom O2 Shell 16 P 1 bf 38 - 40 -0.087909850439 -1.429110438950 0.000000000000 0.7156000000D+00 0.1000000000D+01 Atom O2 Shell 17 P 1 bf 41 - 43 -0.087909850439 -1.429110438950 0.000000000000 0.2140000000D+00 0.1000000000D+01 Atom O2 Shell 18 D 1 bf 44 - 48 -0.087909850439 -1.429110438950 0.000000000000 0.2314000000D+01 0.1000000000D+01 Atom O2 Shell 19 D 1 bf 49 - 53 -0.087909850439 -1.429110438950 0.000000000000 0.6450000000D+00 0.1000000000D+01 Atom O2 Shell 20 F 1 bf 54 - 60 -0.087909850439 -1.429110438950 0.000000000000 0.1428000000D+01 0.1000000000D+01 Atom H3 Shell 21 S 3 bf 61 - 61 -2.064624975089 1.847465053989 0.000000000000 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 -2.064624975089 1.847465053989 0.000000000000 0.3258000000D+00 0.1000000000D+01 Atom H3 Shell 23 S 1 bf 63 - 63 -2.064624975089 1.847465053989 0.000000000000 0.1027000000D+00 0.1000000000D+01 Atom H3 Shell 24 P 1 bf 64 - 66 -2.064624975089 1.847465053989 0.000000000000 0.1407000000D+01 0.1000000000D+01 Atom H3 Shell 25 P 1 bf 67 - 69 -2.064624975089 1.847465053989 0.000000000000 0.3880000000D+00 0.1000000000D+01 Atom H3 Shell 26 D 1 bf 70 - 74 -2.064624975089 1.847465053989 0.000000000000 0.1057000000D+01 0.1000000000D+01 Atom H4 Shell 27 S 3 bf 75 - 75 1.641210976726 -1.985973206028 0.000000000000 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 1.641210976726 -1.985973206028 0.000000000000 0.3258000000D+00 0.1000000000D+01 Atom H4 Shell 29 S 1 bf 77 - 77 1.641210976726 -1.985973206028 0.000000000000 0.1027000000D+00 0.1000000000D+01 Atom H4 Shell 30 P 1 bf 78 - 80 1.641210976726 -1.985973206028 0.000000000000 0.1407000000D+01 0.1000000000D+01 Atom H4 Shell 31 P 1 bf 81 - 83 1.641210976726 -1.985973206028 0.000000000000 0.3880000000D+00 0.1000000000D+01 Atom H4 Shell 32 D 1 bf 84 - 88 1.641210976726 -1.985973206028 0.000000000000 0.1057000000D+01 0.1000000000D+01 Atom H5 Shell 33 S 3 bf 89 - 89 0.827075952253 2.049620488145 1.685197975052 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H5 Shell 34 S 1 bf 90 - 90 0.827075952253 2.049620488145 1.685197975052 0.3258000000D+00 0.1000000000D+01 Atom H5 Shell 35 S 1 bf 91 - 91 0.827075952253 2.049620488145 1.685197975052 0.1027000000D+00 0.1000000000D+01 Atom H5 Shell 36 P 1 bf 92 - 94 0.827075952253 2.049620488145 1.685197975052 0.1407000000D+01 0.1000000000D+01 Atom H5 Shell 37 P 1 bf 95 - 97 0.827075952253 2.049620488145 1.685197975052 0.3880000000D+00 0.1000000000D+01 Atom H5 Shell 38 D 1 bf 98 - 102 0.827075952253 2.049620488145 1.685197975052 0.1057000000D+01 0.1000000000D+01 Atom H6 Shell 39 S 3 bf 103 - 103 0.827075952253 2.049620488145 -1.685197975052 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H6 Shell 40 S 1 bf 104 - 104 0.827075952253 2.049620488145 -1.685197975052 0.3258000000D+00 0.1000000000D+01 Atom H6 Shell 41 S 1 bf 105 - 105 0.827075952253 2.049620488145 -1.685197975052 0.1027000000D+00 0.1000000000D+01 Atom H6 Shell 42 P 1 bf 106 - 108 0.827075952253 2.049620488145 -1.685197975052 0.1407000000D+01 0.1000000000D+01 Atom H6 Shell 43 P 1 bf 109 - 111 0.827075952253 2.049620488145 -1.685197975052 0.3880000000D+00 0.1000000000D+01 Atom H6 Shell 44 D 1 bf 112 - 116 0.827075952253 2.049620488145 -1.685197975052 0.1057000000D+01 0.1000000000D+01 There are 85 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 74 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 116 basis functions, 172 primitive gaussians, 130 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 Wed Mar 27 02:59:54 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= 116 RedAO= T EigKep= 1.94D-03 NBF= 74 42 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 74 42 Leave Link 302 at Wed Mar 27 02:59:54 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 02:59:54 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= -115.267060349923 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') (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") (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 Wed Mar 27 02:59:55 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. IVT= 71146 IEndB= 71146 NGot= 33554432 MDV= 33516957 LenX= 33516957 LenY= 33499616 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 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. E= -114.965227029908 DIIS: error= 3.37D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -114.965227029908 IErMin= 1 ErrMin= 3.37D-02 ErrMax= 3.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-01 BMatP= 2.49D-01 IDIUse=3 WtCom= 6.63D-01 WtEn= 3.37D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.569 Goal= None Shift= 0.000 GapD= 0.569 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=2.39D-03 MaxDP=5.38D-02 OVMax= 1.02D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 2.38D-03 CP: 9.93D-01 E= -115.064093627139 Delta-E= -0.098866597231 Rises=F Damp=F DIIS: error= 1.84D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -115.064093627139 IErMin= 2 ErrMin= 1.84D-02 ErrMax= 1.84D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-02 BMatP= 2.49D-01 IDIUse=3 WtCom= 8.16D-01 WtEn= 1.84D-01 Coeff-Com: 0.215D+00 0.785D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.176D+00 0.824D+00 Gap= 0.619 Goal= None Shift= 0.000 RMSDP=1.07D-03 MaxDP=2.98D-02 DE=-9.89D-02 OVMax= 4.38D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 5.66D-04 CP: 1.00D+00 6.25D-01 E= -115.086550123843 Delta-E= -0.022456496704 Rises=F Damp=F DIIS: error= 4.89D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -115.086550123843 IErMin= 3 ErrMin= 4.89D-03 ErrMax= 4.89D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-03 BMatP= 3.63D-02 IDIUse=3 WtCom= 9.51D-01 WtEn= 4.89D-02 Coeff-Com: -0.191D-01 0.211D+00 0.808D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.181D-01 0.200D+00 0.818D+00 Gap= 0.587 Goal= None Shift= 0.000 RMSDP=2.36D-04 MaxDP=6.90D-03 DE=-2.25D-02 OVMax= 1.22D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.26D-04 CP: 1.00D+00 7.00D-01 8.49D-01 E= -115.088834394526 Delta-E= -0.002284270683 Rises=F Damp=F DIIS: error= 8.34D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -115.088834394526 IErMin= 4 ErrMin= 8.34D-04 ErrMax= 8.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.23D-05 BMatP= 3.64D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.34D-03 Coeff-Com: -0.797D-02 0.289D-01 0.195D+00 0.784D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.791D-02 0.287D-01 0.194D+00 0.786D+00 Gap= 0.586 Goal= None Shift= 0.000 RMSDP=4.89D-05 MaxDP=8.70D-04 DE=-2.28D-03 OVMax= 2.63D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 4.04D-05 CP: 1.00D+00 7.00D-01 8.97D-01 9.56D-01 E= -115.088913055558 Delta-E= -0.000078661032 Rises=F Damp=F DIIS: error= 2.65D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -115.088913055558 IErMin= 5 ErrMin= 2.65D-04 ErrMax= 2.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-06 BMatP= 9.23D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.65D-03 Coeff-Com: 0.141D-02-0.175D-01-0.667D-01 0.102D-01 0.107D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.141D-02-0.175D-01-0.666D-01 0.101D-01 0.107D+01 Gap= 0.586 Goal= None Shift= 0.000 RMSDP=2.15D-05 MaxDP=4.42D-04 DE=-7.87D-05 OVMax= 8.62D-04 Cycle 6 Pass 0 IDiag 1: RMSU= 7.71D-06 CP: 1.00D+00 6.99D-01 9.09D-01 1.08D+00 1.26D+00 E= -115.088920810525 Delta-E= -0.000007754966 Rises=F Damp=F DIIS: error= 4.45D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -115.088920810525 IErMin= 6 ErrMin= 4.45D-05 ErrMax= 4.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-07 BMatP= 5.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.433D-03-0.172D-02-0.883D-02-0.453D-01-0.751D-01 0.113D+01 Coeff: 0.433D-03-0.172D-02-0.883D-02-0.453D-01-0.751D-01 0.113D+01 Gap= 0.587 Goal= None Shift= 0.000 RMSDP=6.61D-06 MaxDP=1.20D-04 DE=-7.75D-06 OVMax= 2.83D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -115.088921049613 Delta-E= -0.000000239088 Rises=F Damp=F DIIS: error= 8.62D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -115.088921049613 IErMin= 1 ErrMin= 8.62D-06 ErrMax= 8.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.70D-09 BMatP= 8.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.587 Goal= None Shift= 0.000 RMSDP=6.61D-06 MaxDP=1.20D-04 DE=-2.39D-07 OVMax= 5.47D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 9.59D-07 CP: 1.00D+00 E= -115.088921067672 Delta-E= -0.000000018059 Rises=F Damp=F DIIS: error= 4.25D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -115.088921067672 IErMin= 2 ErrMin= 4.25D-06 ErrMax= 4.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-09 BMatP= 8.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D+00 0.125D+01 Coeff: -0.255D+00 0.125D+01 Gap= 0.587 Goal= None Shift= 0.000 RMSDP=5.29D-07 MaxDP=1.34D-05 DE=-1.81D-08 OVMax= 3.46D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.88D-07 CP: 1.00D+00 1.51D+00 E= -115.088921071543 Delta-E= -0.000000003871 Rises=F Damp=F DIIS: error= 2.48D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -115.088921071543 IErMin= 3 ErrMin= 2.48D-06 ErrMax= 2.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-10 BMatP= 1.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.276D+00 0.421D+00 0.855D+00 Coeff: -0.276D+00 0.421D+00 0.855D+00 Gap= 0.587 Goal= None Shift= 0.000 RMSDP=2.17D-07 MaxDP=5.81D-06 DE=-3.87D-09 OVMax= 1.22D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 9.05D-08 CP: 1.00D+00 1.72D+00 9.56D-01 E= -115.088921072142 Delta-E= -0.000000000599 Rises=F Damp=F DIIS: error= 2.32D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -115.088921072142 IErMin= 4 ErrMin= 2.32D-07 ErrMax= 2.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-12 BMatP= 4.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.518D-01-0.118D+00-0.116D+00 0.118D+01 Coeff: 0.518D-01-0.118D+00-0.116D+00 0.118D+01 Gap= 0.587 Goal= None Shift= 0.000 RMSDP=3.54D-08 MaxDP=6.51D-07 DE=-5.99D-10 OVMax= 2.02D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 8.70D-09 CP: 1.00D+00 1.73D+00 1.03D+00 1.31D+00 E= -115.088921072154 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 8.28D-08 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -115.088921072154 IErMin= 5 ErrMin= 8.28D-08 ErrMax= 8.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-13 BMatP= 6.39D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-01-0.226D-01-0.383D-01 0.349D-01 0.101D+01 Coeff: 0.140D-01-0.226D-01-0.383D-01 0.349D-01 0.101D+01 Gap= 0.587 Goal= None Shift= 0.000 RMSDP=5.49D-09 MaxDP=9.45D-08 DE=-1.21D-11 OVMax= 3.37D-07 SCF Done: E(ROHF) = -115.088921072 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0014 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.149225622275D+02 PE=-3.518290141534D+02 EE= 8.150561287238D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Mar 27 03:00:06 2019, MaxMem= 33554432 cpu: 9.8 (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= 1.03D-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 1.99D-04 Largest core mixing into a valence orbital is 2.43D-05 Largest valence mixing into a core orbital is 1.99D-04 Largest core mixing into a valence orbital is 2.43D-05 Range of M.O.s used for correlation: 3 116 NBasis= 116 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 114 NOA= 7 NOB= 7 NVA= 107 NVB= 107 **** Warning!!: The largest alpha MO coefficient is 0.11577102D+02 **** Warning!!: The largest beta MO coefficient is 0.11577102D+02 Singles contribution to E2= -0.4117387632D-13 Leave Link 801 at Wed Mar 27 03:00:07 2019, MaxMem= 33554432 cpu: 1.1 (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= 33001758 LASXX= 2487893 LTotXX= 2487893 LenRXX= 5057072 LTotAB= 2569179 MaxLAS= 5619516 LenRXY= 0 NonZer= 7544965 LenScr= 11796480 LnRSAI= 5619516 LnScr1= 8912896 LExtra= 0 Total= 31385964 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= 33001758 LASXX= 2487893 LTotXX= 2487893 LenRXX= 4751247 LTotAB= 2263354 MaxLAS= 5619516 LenRXY= 0 NonZer= 7239140 LenScr= 11534336 LnRSAI= 5619516 LnScr1= 8912896 LExtra= 0 Total= 30817995 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 = 0.1327168249D-01 E2= -0.4911042183D-01 alpha-beta T2 = 0.8494236892D-01 E2= -0.3301800236D+00 beta-beta T2 = 0.1327168249D-01 E2= -0.4911042183D-01 ANorm= 0.1054270238D+01 E2 = -0.4284008672D+00 EUMP2 = -0.11551732193938D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.11508892107D+03 E(PMP2)= -0.11551732194D+03 Leave Link 804 at Wed Mar 27 03:00:15 2019, MaxMem= 33554432 cpu: 7.3 (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. Would need an additional 1253634 words for in-memory AO integral storage. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 140 IRICut= 227 DoRegI=T DoRafI=T 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= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 140 NMatS0= 0 NMatT0= 49 NMatD0= 140 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. MP4(R+Q)= 0.23095086D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 7.8068143D-02 conv= 1.00D-05. RLE energy= -0.4207016377 E3= -0.15254953D-01 EROMP3= -0.11553257689D+03 E4(SDQ)= -0.38217434D-02 ROMP4(SDQ)= -0.11553639864D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.42056073 E(Corr)= -115.50948181 NORM(A)= 0.10519610D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 4.3318479D-01 conv= 1.00D-05. RLE energy= -0.4234052263 DE(Corr)= -0.43543325 E(CORR)= -115.52435432 Delta=-1.49D-02 NORM(A)= 0.10527353D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 3.6785291D-01 conv= 1.00D-05. RLE energy= -0.4353355608 DE(Corr)= -0.43716867 E(CORR)= -115.52608974 Delta=-1.74D-03 NORM(A)= 0.10570397D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 1.9940328D-01 conv= 1.00D-05. RLE energy= -0.4501770146 DE(Corr)= -0.44165938 E(CORR)= -115.53058045 Delta=-4.49D-03 NORM(A)= 0.10645040D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 5.5452348D-02 conv= 1.00D-05. RLE energy= -0.4465250020 DE(Corr)= -0.44840652 E(CORR)= -115.53732759 Delta=-6.75D-03 NORM(A)= 0.10625945D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 8.5030876D-03 conv= 1.00D-05. RLE energy= -0.4469860292 DE(Corr)= -0.44677121 E(CORR)= -115.53569228 Delta= 1.64D-03 NORM(A)= 0.10628542D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 8.1939278D-04 conv= 1.00D-05. RLE energy= -0.4469808550 DE(Corr)= -0.44698158 E(CORR)= -115.53590265 Delta=-2.10D-04 NORM(A)= 0.10628559D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 3.3342732D-04 conv= 1.00D-05. RLE energy= -0.4469821463 DE(Corr)= -0.44698360 E(CORR)= -115.53590468 Delta=-2.03D-06 NORM(A)= 0.10628555D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 1.1546899D-04 conv= 1.00D-05. RLE energy= -0.4469820386 DE(Corr)= -0.44698155 E(CORR)= -115.53590262 Delta= 2.05D-06 NORM(A)= 0.10628558D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 4.6419860D-05 conv= 1.00D-05. RLE energy= -0.4469817861 DE(Corr)= -0.44698192 E(CORR)= -115.53590300 Delta=-3.76D-07 NORM(A)= 0.10628559D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 1.7144589D-05 conv= 1.00D-05. RLE energy= -0.4469818968 DE(Corr)= -0.44698187 E(CORR)= -115.53590294 Delta= 5.54D-08 NORM(A)= 0.10628560D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFJK 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21 NumPrc= 1. Norm of the A-vectors is 4.7198816D-06 conv= 1.00D-05. RLE energy= -0.4469819251 DE(Corr)= -0.44698192 E(CORR)= -115.53590299 Delta=-4.69D-08 NORM(A)= 0.10628560D+01 CI/CC converged in 12 iterations to DelEn=-4.69D-08 Conv= 1.00D-07 ErrA1= 4.72D-06 Conv= 1.00D-05 Largest amplitude= 2.28D-02 Time for triples= 197.21 seconds. T4(CCSD)= -0.15272837D-01 T5(CCSD)= 0.46752645D-03 CCSD(T)= -0.11555070830D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 03:15:38 2019, MaxMem= 33554432 cpu: 279.7 (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') (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") (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 -- -20.55358 -11.27120 -1.35586 -0.92145 -0.68887 Alpha occ. eigenvalues -- -0.61660 -0.59124 -0.50054 -0.44826 Alpha virt. eigenvalues -- 0.13829 0.17794 0.22047 0.22361 0.29150 Alpha virt. eigenvalues -- 0.38719 0.40532 0.54481 0.58343 0.62016 Alpha virt. eigenvalues -- 0.62446 0.63664 0.68960 0.70115 0.72019 Alpha virt. eigenvalues -- 0.83162 0.86581 0.87036 0.92828 1.06697 Alpha virt. eigenvalues -- 1.09880 1.17844 1.19041 1.26069 1.26972 Alpha virt. eigenvalues -- 1.28010 1.36928 1.44345 1.48750 1.51958 Alpha virt. eigenvalues -- 1.54314 1.58161 1.61740 1.76468 2.09228 Alpha virt. eigenvalues -- 2.18085 2.20110 2.30424 2.32385 2.49224 Alpha virt. eigenvalues -- 2.51204 2.58071 2.80099 2.94785 3.05744 Alpha virt. eigenvalues -- 3.10445 3.11713 3.14440 3.22595 3.24074 Alpha virt. eigenvalues -- 3.31099 3.31160 3.34029 3.38755 3.49621 Alpha virt. eigenvalues -- 3.61315 3.63118 3.69369 3.70366 3.74463 Alpha virt. eigenvalues -- 3.75777 3.80954 3.82717 3.90082 3.99723 Alpha virt. eigenvalues -- 4.02075 4.11568 4.15543 4.16645 4.24162 Alpha virt. eigenvalues -- 4.25061 4.28306 4.39412 4.43212 4.45816 Alpha virt. eigenvalues -- 4.54927 4.57299 4.70689 4.76813 4.97803 Alpha virt. eigenvalues -- 5.02263 5.03685 5.19486 5.25557 5.29842 Alpha virt. eigenvalues -- 5.35771 5.40365 5.52442 5.52591 5.54329 Alpha virt. eigenvalues -- 5.78633 5.94156 6.18572 6.20381 6.24114 Alpha virt. eigenvalues -- 6.43793 6.64021 6.99000 7.12216 7.17419 Alpha virt. eigenvalues -- 7.23313 7.35450 7.42561 7.59520 7.90942 Alpha virt. eigenvalues -- 12.12646 13.61469 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.55358 -11.27120 -1.35586 -0.92145 -0.68887 1 1 C 1S 0.00006 0.97895 -0.06358 -0.16323 -0.02024 2 2S 0.00050 -0.00668 0.15037 0.40451 0.05079 3 3S -0.00031 0.04089 0.03050 0.08726 0.01082 4 4S -0.00159 0.00502 0.02620 0.15895 0.04595 5 5PX -0.00001 0.00010 0.00233 -0.00907 0.10464 6 5PY 0.00010 -0.00094 -0.05242 0.03615 0.10579 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00021 -0.00015 0.00185 -0.01171 0.13660 9 6PY -0.00159 0.00158 -0.06082 0.03872 0.13230 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00015 -0.00001 -0.00033 0.00403 0.05850 12 7PY 0.00002 0.00067 -0.00706 0.02171 0.04716 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 -0.00015 0.00005 -0.00591 0.00196 0.01073 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 -0.00028 0.00012 -0.00974 0.00365 0.00776 18 8D-2 0.00000 0.00002 -0.00075 0.00166 -0.00274 19 9D 0 -0.00042 0.00033 -0.00684 -0.00050 0.01817 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 -0.00073 0.00059 -0.01142 0.00686 0.01192 23 9D-2 0.00013 0.00002 -0.00253 0.00186 -0.00792 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 10F+1 -0.00004 0.00057 0.00198 0.00508 -0.00019 26 10F-1 0.00020 0.00035 0.00422 0.00443 -0.00108 27 10F+2 0.00000 0.00000 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0.00639 0.00000 82 5PY 0.01702 0.00851 0.00851 0.00000 83 5PZ 0.02968 0.01484 0.01484 0.00000 84 6D 0 0.00051 0.00026 0.00026 0.00000 85 6D+1 0.00296 0.00148 0.00148 0.00000 86 6D-1 0.00029 0.00014 0.00014 0.00000 87 6D+2 0.00197 0.00098 0.00098 0.00000 88 6D-2 0.00164 0.00082 0.00082 0.00000 89 5 H 1S 0.26856 0.13428 0.13428 0.00000 90 2S 0.53233 0.26616 0.26616 0.00000 91 3S 0.12205 0.06103 0.06103 0.00000 92 4PX 0.00204 0.00102 0.00102 0.00000 93 4PY 0.00159 0.00079 0.00079 0.00000 94 4PZ 0.00478 0.00239 0.00239 0.00000 95 5PX 0.00733 0.00367 0.00367 0.00000 96 5PY 0.00352 0.00176 0.00176 0.00000 97 5PZ 0.00510 0.00255 0.00255 0.00000 98 6D 0 0.00060 0.00030 0.00030 0.00000 99 6D+1 0.00054 0.00027 0.00027 0.00000 100 6D-1 0.00054 0.00027 0.00027 0.00000 101 6D+2 0.00020 0.00010 0.00010 0.00000 102 6D-2 0.00018 0.00009 0.00009 0.00000 103 6 H 1S 0.26856 0.13428 0.13428 0.00000 104 2S 0.53233 0.26616 0.26616 0.00000 105 3S 0.12205 0.06103 0.06103 0.00000 106 4PX 0.00204 0.00102 0.00102 0.00000 107 4PY 0.00159 0.00079 0.00079 0.00000 108 4PZ 0.00478 0.00239 0.00239 0.00000 109 5PX 0.00733 0.00367 0.00367 0.00000 110 5PY 0.00352 0.00176 0.00176 0.00000 111 5PZ 0.00510 0.00255 0.00255 0.00000 112 6D 0 0.00060 0.00030 0.00030 0.00000 113 6D+1 0.00054 0.00027 0.00027 0.00000 114 6D-1 0.00054 0.00027 0.00027 0.00000 115 6D+2 0.00020 0.00010 0.00010 0.00000 116 6D-2 0.00018 0.00009 0.00009 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.489194 0.317463 0.407926 -0.036636 0.414669 0.414669 2 O 0.317463 7.874118 -0.032645 0.337508 -0.045990 -0.045990 3 H 0.407926 -0.032645 0.609759 0.008540 -0.040870 -0.040870 4 H -0.036636 0.337508 0.008540 0.482609 -0.007147 -0.007147 5 H 0.414669 -0.045990 -0.040870 -0.007147 0.689304 -0.060625 6 H 0.414669 -0.045990 -0.040870 -0.007147 -0.060625 0.689304 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 -0.007287 0.000000 2 O -0.404463 0.000000 3 H 0.088160 0.000000 4 H 0.222273 0.000000 5 H 0.050659 0.000000 6 H 0.050659 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 0.182191 0.000000 2 O -0.182191 0.000000 Electronic spatial extent (au): = 84.1463 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4403 Y= 1.0216 Z= 0.0000 Tot= 1.7658 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.6141 YY= -13.2430 ZZ= -13.6519 XY= -2.1189 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2223 YY= -0.4067 ZZ= -0.8156 XY= -2.1189 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2325 YYY= -3.7400 ZZZ= 0.0000 XYY= 2.3474 XXY= -2.3650 XXZ= 0.0000 XZZ= 0.6504 YZZ= -0.3951 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.7498 YYYY= -61.8325 ZZZZ= -19.5070 XXXY= -1.3101 XXXZ= 0.0000 YYYX= -1.2628 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.1529 XXZZ= -6.8085 YYZZ= -13.8714 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9321 N-N= 4.031191798138D+01 E-N=-3.518290122291D+02 KE= 1.149225622275D+02 Symmetry A' KE= 1.083622901297D+02 Symmetry A" KE= 6.560272097769D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.553579 29.192144 2 O -11.271196 16.023060 3 O -1.355864 2.537916 4 O -0.921452 1.500053 5 O -0.688873 1.615749 6 O -0.616603 1.307032 7 O -0.591244 1.656774 8 O -0.500538 1.655449 9 O -0.448265 1.973104 10 V 0.138291 0.448991 11 V 0.177941 0.570990 12 V 0.220468 0.466515 13 V 0.223605 0.485458 14 V 0.291495 0.758271 15 V 0.387188 0.621205 16 V 0.405321 0.651531 17 V 0.544809 1.545061 18 V 0.583433 1.818388 19 V 0.620157 1.370458 20 V 0.624456 1.344845 21 V 0.636643 1.537415 22 V 0.689599 1.587730 23 V 0.701149 1.214381 24 V 0.720188 1.388517 25 V 0.831617 1.675429 26 V 0.865809 1.100736 27 V 0.870363 1.320146 28 V 0.928278 1.280471 29 V 1.066973 1.233128 30 V 1.098800 1.369036 31 V 1.178443 1.588476 32 V 1.190408 1.541165 33 V 1.260691 1.612696 34 V 1.269723 1.739215 35 V 1.280100 2.236292 36 V 1.369284 1.730889 37 V 1.443452 1.903589 38 V 1.487504 2.004298 39 V 1.519579 2.077274 40 V 1.543136 2.171946 41 V 1.581614 2.426548 42 V 1.617404 2.886138 43 V 1.764678 3.087422 44 V 2.092283 2.653660 45 V 2.180854 2.808484 46 V 2.201105 2.815288 47 V 2.304242 3.415663 48 V 2.323850 3.097636 49 V 2.492242 3.434311 50 V 2.512042 3.478667 51 V 2.580710 3.816431 52 V 2.800990 4.431215 53 V 2.947852 4.642460 54 V 3.057439 4.603779 55 V 3.104453 3.619452 56 V 3.117131 4.277848 57 V 3.144396 3.914429 58 V 3.225947 4.078000 59 V 3.240743 3.940713 60 V 3.310990 4.731725 61 V 3.311596 4.606416 62 V 3.340292 4.880032 63 V 3.387549 4.816898 64 V 3.496205 4.389762 65 V 3.613153 4.020372 66 V 3.631184 4.802886 67 V 3.693695 4.629156 68 V 3.703665 4.664811 69 V 3.744629 4.563991 70 V 3.757772 4.333806 71 V 3.809535 4.572936 72 V 3.827174 4.859607 73 V 3.900816 4.694950 74 V 3.997234 4.513066 75 V 4.020753 4.532045 76 V 4.115676 4.939761 77 V 4.155432 5.640089 78 V 4.166447 5.772344 79 V 4.241624 4.701849 80 V 4.250607 4.813391 81 V 4.283057 4.870941 82 V 4.394118 4.793747 83 V 4.432116 4.880055 84 V 4.458158 5.706165 85 V 4.549267 5.299582 86 V 4.572993 5.273504 87 V 4.706895 7.136899 88 V 4.768131 6.644034 89 V 4.978027 6.341573 90 V 5.022634 7.028441 91 V 5.036846 5.868198 92 V 5.194859 7.337348 93 V 5.255569 6.895324 94 V 5.298417 6.175005 95 V 5.357713 6.591488 96 V 5.403653 5.941754 97 V 5.524418 6.209313 98 V 5.525908 6.572079 99 V 5.543295 6.344330 100 V 5.786333 7.602482 101 V 5.941559 6.912368 102 V 6.185717 7.317943 103 V 6.203808 7.534987 104 V 6.241137 7.372394 105 V 6.437928 7.611054 106 V 6.640211 8.983038 107 V 6.990005 9.130173 108 V 7.122157 8.623834 109 V 7.174186 9.125248 110 V 7.233127 9.560118 111 V 7.354495 9.484851 112 V 7.425608 10.212100 113 V 7.595196 9.800120 114 V 7.909420 10.722937 115 V 12.126463 30.940403 116 V 13.614689 31.340317 Total kinetic energy from orbitals= 1.149225622275D+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 Wed Mar 27 03:15:38 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\C1H4O1\LOOS\27-Mar-2019\0 \\#p ROCCSD(T) cc-pVTZ 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,1,1.10 037418,5,54.13726394,2,-90.,0\\Version=ES64L-G09RevD.01\State=1-A'\HF= -115.0889211\MP2=-115.5173219\MP3=-115.5325769\PUHF=-115.0889211\PMP2- 0=-115.5173219\MP4SDQ=-115.5363986\CCSD=-115.535903\CCSD(T)=-115.55070 83\RMSD=5.494e-09\PG=CS [SG(C1H2O1),X(H2)]\\@ SIGN SEEN IN A RESTAURANT- WE RESERVE THE RIGHT TO SERVE REFUSE TO ANYONE. Job cpu time: 0 days 0 hours 4 minutes 59.0 seconds. File lengths (MBytes): RWF= 395 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 03:15:38 2019.