From 5541fb800ca6d0871f6603dba8971ced9d55ec02 Mon Sep 17 00:00:00 2001 From: rosendo Date: Tue, 19 Jul 2016 14:58:19 +0200 Subject: [PATCH] Gaussian parser with ground and excited state energies --- .../testsg09d01/test0200.log.annotate | 3596 ----------------- 1 file changed, 3596 deletions(-) delete mode 100644 test/examples/testsg09d01/test0200.log.annotate diff --git a/test/examples/testsg09d01/test0200.log.annotate b/test/examples/testsg09d01/test0200.log.annotate deleted file mode 100644 index e05e9b5..0000000 --- a/test/examples/testsg09d01/test0200.log.annotate +++ /dev/null @@ -1,3596 +0,0 @@ -# this file contains ANSI colors; use 'less -R' to view it - parser_gaussian.py:0059 root no| Entering Gaussian System, Link 0=g09 - parser_gaussian.py:0059 root no| Initial command: - parser_gaussian.py:0059 root no| /mf/frisch/g09/l1.exe "/altuv/s0/scratch/Gau-34175.inp" -scrdir="/altuv/s0/scratch/" - parser_gaussian.py:0059 root no| Default CPUs for threads: 0 - parser_gaussian.py:0059 newRun start| Entering Link 1 = /mf/frisch/g09/l1.exe PID= 34176. - parser_gaussian.py:0028 header start| Entering Link 1 = /mf/frisch/g09/l1.exe PID= 34176. - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, - parser_gaussian.py:0028 header no| Gaussian, Inc. All Rights Reserved. - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| This is part of the Gaussian(R) 09 program. It is based on - parser_gaussian.py:0028 header no| the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), - parser_gaussian.py:0028 header no| the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), - parser_gaussian.py:0028 header no| the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), - parser_gaussian.py:0028 header no| the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), - parser_gaussian.py:0028 header no| the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), - parser_gaussian.py:0028 header no| the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), - parser_gaussian.py:0028 header no| the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon - parser_gaussian.py:0028 header no| University), and the Gaussian 82(TM) system (copyright 1983, - parser_gaussian.py:0028 header no| Carnegie Mellon University). Gaussian is a federally registered - parser_gaussian.py:0028 header no| trademark of Gaussian, Inc. - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| This software contains proprietary and confidential information, - parser_gaussian.py:0028 header no| including trade secrets, belonging to Gaussian, Inc. - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| This software is provided under written license and may be - parser_gaussian.py:0028 header no| used, copied, transmitted, or stored only in accord with that - parser_gaussian.py:0028 header no| written license. - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| The following legend is applicable only to US Government - parser_gaussian.py:0028 header no| contracts under FAR: - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| RESTRICTED RIGHTS LEGEND - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| Use, reproduction and disclosure by the US Government is - parser_gaussian.py:0028 header no| subject to restrictions as set forth in subparagraphs (a) - parser_gaussian.py:0028 header no| and (c) of the Commercial Computer Software - Restricted - parser_gaussian.py:0028 header no| Rights clause in FAR 52.227-19. - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| Gaussian, Inc. - parser_gaussian.py:0028 header no| 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| --------------------------------------------------------------- - parser_gaussian.py:0028 header no| Warning -- This program may not be used in any manner that - parser_gaussian.py:0028 header no| competes with the business of Gaussian, Inc. or will provide - parser_gaussian.py:0028 header no| assistance to any competitor of Gaussian, Inc. The licensee - parser_gaussian.py:0028 header no| of this program is prohibited from giving any competitor of - parser_gaussian.py:0028 header no| Gaussian, Inc. access to this program. By using this program, - parser_gaussian.py:0028 header no| the user acknowledges that Gaussian, Inc. is engaged in the - parser_gaussian.py:0028 header no| business of creating and licensing software in the field of - parser_gaussian.py:0028 header no| computational chemistry and represents and warrants to the - parser_gaussian.py:0028 header no| licensee that it is not a competitor of Gaussian, Inc. and that - parser_gaussian.py:0028 header no| it will not use this program in any manner prohibited above. - parser_gaussian.py:0028 header no| --------------------------------------------------------------- - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| - parser_gaussian.py:0025 UNNAMED start| Cite this work as: - parser_gaussian.py:0026 UNNAMED start| Gaussian 09, Revision D.01, - parser_gaussian.py:0026 UNNAMED no| M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, - parser_gaussian.py:0026 UNNAMED no| M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, - parser_gaussian.py:0026 UNNAMED no| G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, - parser_gaussian.py:0026 UNNAMED no| A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, - parser_gaussian.py:0026 UNNAMED no| M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, - parser_gaussian.py:0026 UNNAMED no| Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., - parser_gaussian.py:0026 UNNAMED no| J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, - parser_gaussian.py:0026 UNNAMED no| K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, - parser_gaussian.py:0026 UNNAMED no| K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, - parser_gaussian.py:0026 UNNAMED no| M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, - parser_gaussian.py:0026 UNNAMED no| V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, - parser_gaussian.py:0026 UNNAMED no| O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, - parser_gaussian.py:0026 UNNAMED no| R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, - parser_gaussian.py:0026 UNNAMED no| P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, - parser_gaussian.py:0026 UNNAMED no| O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, - parser_gaussian.py:0026 UNNAMED no| and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. - parser_gaussian.py:0026 UNNAMED no| - parser_gaussian.py:0027 UNNAMED start| ****************************************** - parser_gaussian.py:0028 UNNAMED start| Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 - parser_gaussian.py:0028 UNNAMED no| 24-Apr-2013 - parser_gaussian.py:0028 UNNAMED no| ****************************************** - parser_gaussian.py:0028 UNNAMED no| SetSPE: set environment variable "MP_BIND" = "yes" - parser_gaussian.py:0028 UNNAMED no| SetSPE: set environment variable "MP_BLIST" = "0" - parser_gaussian.py:0028 UNNAMED no| ------------------------------------ - parser_gaussian.py:0028 UNNAMED no| #p rhf/3-21g test geom=modela pop=mk - parser_gaussian.py:0028 UNNAMED no| ------------------------------------ - parser_gaussian.py:0028 UNNAMED no| 1/29=4,38=1/1; - parser_gaussian.py:0028 UNNAMED no| 2/12=2,17=6,18=5,40=1/2; - parser_gaussian.py:0028 UNNAMED no| 3/5=5,11=1,16=1,25=1,30=1,116=1/1,2,3; - parser_gaussian.py:0028 UNNAMED no| 4//1; - parser_gaussian.py:0028 UNNAMED no| 5/5=2,38=5/2; - parser_gaussian.py:0028 UNNAMED no| 6/7=2,8=2,9=2,10=2,15=8,20=1,28=1/1,2; - parser_gaussian.py:0028 UNNAMED no| 99/5=1,9=1/99; - parser_gaussian.py:0028 UNNAMED no| Leave Link 1 at Wed Apr 24 20:08:28 2013, MaxMem= 0 cpu: 0.0 - parser_gaussian.py:0028 UNNAMED no| (Enter /mf/frisch/g09/l101.exe) - parser_gaussian.py:0028 UNNAMED no| ---------------------------------------------------------------------- - parser_gaussian.py:0028 UNNAMED no| Gaussian Test Job 200 (Part 1): Methanol charges via electrostatic pot - parser_gaussian.py:0028 UNNAMED no| ential fit - parser_gaussian.py:0028 UNNAMED no| ---------------------------------------------------------------------- - parser_gaussian.py:0049 ge_multiplicity start| Charge = 0 Multiplicity = 1 - parser_gaussian.py:0046 UNNAMED start| Charge = 0 Multiplicity = 1 - parser_gaussian.py:0046 UNNAMED no| Model A used to generate z-matrix: - parser_gaussian.py:0046 UNNAMED no| Short formula matrix: - parser_gaussian.py:0046 UNNAMED no| Atom Symbol Geom Angle Array F - parser_gaussian.py:0046 UNNAMED no| 1 O Bent 2 3 0 0 - parser_gaussian.py:0046 UNNAMED no| 2 H 1 0 0 0 - parser_gaussian.py:0046 UNNAMED no| 3 C Tetr 1 4 5 6 - parser_gaussian.py:0046 UNNAMED no| 4 H 3 0 0 0 - parser_gaussian.py:0046 UNNAMED no| 5 H 3 0 0 0 - parser_gaussian.py:0046 UNNAMED no| 6 H 3 0 0 0 - parser_gaussian.py:0046 UNNAMED no| Generated Z-Matrix: - parser_gaussian.py:0048 UNNAMED start| O - parser_gaussian.py:0048 UNNAMED no| H,1,R2 - parser_gaussian.py:0048 UNNAMED no| C,1,R3,2,A3 - parser_gaussian.py:0048 UNNAMED no| H,3,R4,1,A4,2,180.,0 - parser_gaussian.py:0048 UNNAMED no| H,3,R5,1,A5,2,D5,0 - parser_gaussian.py:0048 UNNAMED no| H,3,R5,1,A5,2,-D5,0 - parser_gaussian.py:0049 UNNAMED start| Variables: - parser_gaussian.py:0049 UNNAMED no| R2=0.96 - parser_gaussian.py:0049 UNNAMED no| R3=1.43 - parser_gaussian.py:0049 UNNAMED no| R4=1.09 - parser_gaussian.py:0049 UNNAMED no| R5=1.09 - parser_gaussian.py:0049 UNNAMED no| A3=109.47122063 - parser_gaussian.py:0049 UNNAMED no| A4=109.47122063 - parser_gaussian.py:0049 UNNAMED no| A5=109.47122063 - parser_gaussian.py:0049 UNNAMED no| D5=-60. - parser_gaussian.py:0049 UNNAMED no| 4 tetrahedral angles replaced. - parser_gaussian.py:0049 UNNAMED no| NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 - parser_gaussian.py:0049 UNNAMED no| NMic= 0 NMicF= 0. - parser_gaussian.py:0049 UNNAMED no| 4 tetrahedral angles replaced. - parser_gaussian.py:0049 UNNAMED no| Isotopes and Nuclear Properties: - parser_gaussian.py:0049 UNNAMED no| (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - parser_gaussian.py:0049 UNNAMED no| in nuclear magnetons) - parser_gaussian.py:0049 UNNAMED no| - parser_gaussian.py:0049 UNNAMED no| Atom 1 2 3 4 5 6 - parser_gaussian.py:0049 UNNAMED no| IAtWgt= 16 1 12 1 1 1 - parser_gaussian.py:0049 UNNAMED no| AtmWgt= 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 - parser_gaussian.py:0049 UNNAMED no| NucSpn= 0 1 0 1 1 1 - parser_gaussian.py:0049 UNNAMED no| AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - parser_gaussian.py:0049 UNNAMED no| NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - parser_gaussian.py:0049 UNNAMED no| NMagM= 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 - parser_gaussian.py:0049 UNNAMED no| AtZNuc= 8.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 - parser_gaussian.py:0049 UNNAMED no| Leave Link 101 at Wed Apr 24 20:08:29 2013, MaxMem= 33554432 cpu: 0.2 - parser_gaussian.py:0049 UNNAMED no| (Enter /mf/frisch/g09/l202.exe) - parser_gaussian.py:0056 geometry start| Input orientation:  - parser_gaussian.py:0056 geometry no| --------------------------------------------------------------------- - parser_gaussian.py:0056 geometry no| Center Atomic Atomic Coordinates (Angstroms) - parser_gaussian.py:0056 geometry no| Number Number Type X Y Z - parser_gaussian.py:0056 geometry no| --------------------------------------------------------------------- - parser_gaussian.py:0056 UNNAMED start| 1 8 0 0.000000 0.000000 0.000000 - parser_gaussian.py:0056 UNNAMED start| 2 1 0 0.000000 0.000000 0.960000 - parser_gaussian.py:0056 UNNAMED start| 3 6 0 1.348217 0.000000 -0.476667 - parser_gaussian.py:0056 UNNAMED start| 4 1 0 1.348217 0.000000 -1.566667 - parser_gaussian.py:0056 UNNAMED start| 5 1 0 1.862048 0.889981 -0.113333 - parser_gaussian.py:0056 UNNAMED start| 6 1 0 1.862048 -0.889981 -0.113333 - parser_gaussian.py:0056 UNNAMED no| --------------------------------------------------------------------- - parser_gaussian.py:0056 UNNAMED no| Distance matrix (angstroms): - parser_gaussian.py:0056 UNNAMED no| 1 2 3 4 5 - parser_gaussian.py:0056 UNNAMED no| 1 O 0.000000 - parser_gaussian.py:0056 UNNAMED no| 2 H 0.960000 0.000000 - parser_gaussian.py:0056 UNNAMED no| 3 C 1.430000 1.970203 0.000000 - parser_gaussian.py:0056 UNNAMED no| 4 H 2.066914 2.863867 1.090000 0.000000 - parser_gaussian.py:0056 UNNAMED no| 5 H 2.066914 2.326227 1.090000 1.779963 0.000000 - parser_gaussian.py:0056 UNNAMED no| 6 H 2.066914 2.326227 1.090000 1.779963 1.779963 - parser_gaussian.py:0056 UNNAMED no| 6 - parser_gaussian.py:0056 UNNAMED no| 6 H 0.000000 - parser_gaussian.py:0059 UNNAMED start| Stoichiometry CH4O - parser_gaussian.py:0059 UNNAMED no| Framework group CS[SG(CH2O),X(H2)] - parser_gaussian.py:0059 UNNAMED no| Deg. of freedom 8 - parser_gaussian.py:0059 UNNAMED no| Full point group CS NOp 2 - parser_gaussian.py:0059 UNNAMED no| Largest Abelian subgroup CS NOp 2 - parser_gaussian.py:0059 UNNAMED no| Largest concise Abelian subgroup CS NOp 2 - parser_gaussian.py:0059 UNNAMED no| Standard orientation: - parser_gaussian.py:0059 UNNAMED no| --------------------------------------------------------------------- - parser_gaussian.py:0059 UNNAMED no| Center Atomic Atomic Coordinates (Angstroms) - parser_gaussian.py:0059 UNNAMED no| Number Number Type X Y Z - parser_gaussian.py:0059 UNNAMED no| --------------------------------------------------------------------- - parser_gaussian.py:0059 UNNAMED no| 1 8 0 -0.050283 -0.757778 0.000000 - parser_gaussian.py:0059 UNNAMED no| 2 1 0 0.854814 -1.077778 0.000000 - parser_gaussian.py:0059 UNNAMED no| 3 6 0 -0.050283 0.672222 0.000000 - parser_gaussian.py:0059 UNNAMED no| 4 1 0 -1.077945 1.035556 0.000000 - parser_gaussian.py:0059 UNNAMED no| 5 1 0 0.463548 1.035556 0.889981 - parser_gaussian.py:0059 UNNAMED no| 6 1 0 0.463548 1.035556 -0.889981 - parser_gaussian.py:0059 UNNAMED no| --------------------------------------------------------------------- - parser_gaussian.py:0059 UNNAMED no| Rotational constants (GHZ): 128.2399015 24.6015268 23.7373947 - parser_gaussian.py:0059 UNNAMED no| Leave Link 202 at Wed Apr 24 20:08:29 2013, MaxMem= 33554432 cpu: 0.0 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l301.exe) - parser_gaussian.py:0059 UNNAMED no| Standard basis: 3-21G (6D, 7F) - parser_gaussian.py:0059 UNNAMED no| Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - parser_gaussian.py:0059 UNNAMED no| There are 20 symmetry adapted cartesian basis functions of A' symmetry. - parser_gaussian.py:0059 UNNAMED no| There are 6 symmetry adapted cartesian basis functions of A" symmetry. - parser_gaussian.py:0059 UNNAMED no| There are 20 symmetry adapted basis functions of A' symmetry. - parser_gaussian.py:0059 UNNAMED no| There are 6 symmetry adapted basis functions of A" symmetry. - parser_gaussian.py:0059 UNNAMED no| 26 basis functions, 42 primitive gaussians, 26 cartesian basis functions - parser_gaussian.py:0059 UNNAMED no| 9 alpha electrons 9 beta electrons - parser_gaussian.py:0059 UNNAMED no| nuclear repulsion energy 40.1988311633 Hartrees. - parser_gaussian.py:0059 UNNAMED no| IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 - parser_gaussian.py:0059 UNNAMED no| ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - parser_gaussian.py:0059 UNNAMED no| IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - parser_gaussian.py:0059 UNNAMED no| NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F - parser_gaussian.py:0059 UNNAMED no| Integral buffers will be 131072 words long. - parser_gaussian.py:0059 UNNAMED no| Raffenetti 1 integral format. - parser_gaussian.py:0059 UNNAMED no| Two-electron integral symmetry is turned on. - parser_gaussian.py:0059 UNNAMED no| Leave Link 301 at Wed Apr 24 20:08:29 2013, MaxMem= 33554432 cpu: 0.1 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l302.exe) - parser_gaussian.py:0059 UNNAMED no| NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - parser_gaussian.py:0059 UNNAMED no| NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - parser_gaussian.py:0059 UNNAMED no| One-electron integrals computed using PRISM. - parser_gaussian.py:0059 UNNAMED no| One-electron integral symmetry used in STVInt - parser_gaussian.py:0059 UNNAMED no| NBasis= 26 RedAO= T EigKep= 3.91D-02 NBF= 20 6 - parser_gaussian.py:0059 UNNAMED no| NBsUse= 26 1.00D-06 EigRej= -1.00D+00 NBFU= 20 6 - parser_gaussian.py:0059 UNNAMED no| Leave Link 302 at Wed Apr 24 20:08:29 2013, MaxMem= 33554432 cpu: 0.1 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l303.exe) - parser_gaussian.py:0059 UNNAMED no| DipDrv: MaxL=1. - parser_gaussian.py:0059 UNNAMED no| Leave Link 303 at Wed Apr 24 20:08:29 2013, MaxMem= 33554432 cpu: 0.0 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l401.exe) - parser_gaussian.py:0059 UNNAMED no| ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - parser_gaussian.py:0059 UNNAMED no| Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. - parser_gaussian.py:0059 UNNAMED no| HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - parser_gaussian.py:0059 UNNAMED no| ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - parser_gaussian.py:0059 UNNAMED no| FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - parser_gaussian.py:0059 UNNAMED no| NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - parser_gaussian.py:0059 UNNAMED no| wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - parser_gaussian.py:0059 UNNAMED no| NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - parser_gaussian.py:0059 UNNAMED no| Petite list used in FoFCou. - parser_gaussian.py:0059 UNNAMED no| Harris En= -114.568817072228 - parser_gaussian.py:0059 UNNAMED no| JPrj=0 DoOrth=F DoCkMO=F. - parser_gaussian.py:0059 UNNAMED no| Initial guess orbital symmetries: - parser_gaussian.py:0059 UNNAMED no| Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") - parser_gaussian.py:0059 UNNAMED no| Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') - parser_gaussian.py:0059 UNNAMED no| (A") (A') (A") (A') (A') (A') (A') - parser_gaussian.py:0059 UNNAMED no| The electronic state of the initial guess is 1-A'. - parser_gaussian.py:0059 UNNAMED no| Leave Link 401 at Wed Apr 24 20:08:29 2013, MaxMem= 33554432 cpu: 0.2 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l502.exe) - parser_gaussian.py:0059 UNNAMED no| Closed shell SCF: - parser_gaussian.py:0059 UNNAMED no| Using DIIS extrapolation, IDIIS= 1040. - parser_gaussian.py:0059 UNNAMED no| Integral symmetry usage will be decided dynamically. - parser_gaussian.py:0059 UNNAMED no| Keep R1 ints in memory in symmetry-blocked form, NReq=890336. - parser_gaussian.py:0059 UNNAMED no| IVT= 20986 IEndB= 20986 NGot= 33554432 MDV= 33498375 - parser_gaussian.py:0059 UNNAMED no| LenX= 33498375 LenY= 33497258 - parser_gaussian.py:0059 UNNAMED no| Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - parser_gaussian.py:0059 UNNAMED no| Requested convergence on MAX density matrix=1.00D-06. - parser_gaussian.py:0059 UNNAMED no| Requested convergence on energy=1.00D-06. - parser_gaussian.py:0059 UNNAMED no| No special actions if energy rises. - parser_gaussian.py:0059 UNNAMED no| FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - parser_gaussian.py:0059 UNNAMED no| NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - parser_gaussian.py:0059 UNNAMED no| wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - parser_gaussian.py:0059 UNNAMED no| NMat0= 1 NMatS0= 351 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - parser_gaussian.py:0059 UNNAMED no| Petite list used in FoFCou. - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 1 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.309036380068 - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 5.76D-02 at cycle 1 NSaved= 1. - parser_gaussian.py:0059 UNNAMED no| NSaved= 1 IEnMin= 1 EnMin= -114.309036380068 IErMin= 1 ErrMin= 5.76D-02 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 5.76D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-01 BMatP= 1.32D-01 - parser_gaussian.py:0059 UNNAMED no| IDIUse=3 WtCom= 4.24D-01 WtEn= 5.76D-01 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: 0.100D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff-En: 0.100D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: 0.100D+01 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.681 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| GapD= 0.681 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. - parser_gaussian.py:0059 UNNAMED no| RMSDP=1.18D-02 MaxDP=6.74D-02 OVMax= 8.45D-02 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 2 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.383966129652 Delta-E= -0.074929749584 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 2.84D-02 at cycle 2 NSaved= 2. - parser_gaussian.py:0059 UNNAMED no| NSaved= 2 IEnMin= 2 EnMin= -114.383966129652 IErMin= 2 ErrMin= 2.84D-02 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 2.84D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-02 BMatP= 1.32D-01 - parser_gaussian.py:0059 UNNAMED no| IDIUse=3 WtCom= 7.16D-01 WtEn= 2.84D-01 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: 0.237D+00 0.763D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-En: 0.000D+00 0.100D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: 0.170D+00 0.830D+00 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.713 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=4.01D-03 MaxDP=2.49D-02 DE=-7.49D-02 OVMax= 2.22D-02 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 3 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396116257297 Delta-E= -0.012150127645 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 6.24D-03 at cycle 3 NSaved= 3. - parser_gaussian.py:0059 UNNAMED no| NSaved= 3 IEnMin= 3 EnMin= -114.396116257297 IErMin= 3 ErrMin= 6.24D-03 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 6.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-04 BMatP= 1.97D-02 - parser_gaussian.py:0059 UNNAMED no| IDIUse=3 WtCom= 9.38D-01 WtEn= 6.24D-02 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: -0.151D-01 0.141D+00 0.875D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: -0.142D-01 0.132D+00 0.882D+00 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.693 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=7.68D-04 MaxDP=5.74D-03 DE=-1.22D-02 OVMax= 6.26D-03 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 4 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396717982642 Delta-E= -0.000601725344 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 1.29D-03 at cycle 4 NSaved= 4. - parser_gaussian.py:0059 UNNAMED no| NSaved= 4 IEnMin= 4 EnMin= -114.396717982642 IErMin= 4 ErrMin= 1.29D-03 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 1.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-05 BMatP= 8.87D-04 - parser_gaussian.py:0059 UNNAMED no| IDIUse=3 WtCom= 9.87D-01 WtEn= 1.29D-02 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: -0.767D-02 0.111D-01 0.221D+00 0.775D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: -0.757D-02 0.110D-01 0.218D+00 0.778D+00 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.695 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=1.72D-04 MaxDP=1.04D-03 DE=-6.02D-04 OVMax= 1.28D-03 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 5 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396746931188 Delta-E= -0.000028948547 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 2.35D-04 at cycle 5 NSaved= 5. - parser_gaussian.py:0059 UNNAMED no| NSaved= 5 IEnMin= 5 EnMin= -114.396746931188 IErMin= 5 ErrMin= 2.35D-04 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 2.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 3.72D-05 - parser_gaussian.py:0059 UNNAMED no| IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: 0.255D-02-0.144D-01-0.103D+00-0.135D+00 0.125D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: 0.254D-02-0.144D-01-0.103D+00-0.135D+00 0.125D+01 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.695 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=7.30D-05 MaxDP=3.57D-04 DE=-2.89D-05 OVMax= 5.04D-04 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 6 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396748964007 Delta-E= -0.000002032819 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 4.17D-05 at cycle 6 NSaved= 6. - parser_gaussian.py:0059 UNNAMED no| NSaved= 6 IEnMin= 6 EnMin= -114.396748964007 IErMin= 6 ErrMin= 4.17D-05 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 4.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-08 BMatP= 1.20D-06 - parser_gaussian.py:0059 UNNAMED no| IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: -0.633D-03 0.408D-02 0.283D-01 0.226D-01-0.368D+00 0.131D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: -0.633D-03 0.408D-02 0.283D-01 0.226D-01-0.368D+00 0.131D+01 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.695 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=1.06D-05 MaxDP=5.86D-05 DE=-2.03D-06 OVMax= 6.26D-05 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 7 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396748991047 Delta-E= -0.000000027040 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 3.17D-06 at cycle 7 NSaved= 7. - parser_gaussian.py:0059 UNNAMED no| NSaved= 7 IEnMin= 7 EnMin= -114.396748991047 IErMin= 7 ErrMin= 3.17D-06 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 3.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-10 BMatP= 1.36D-08 - parser_gaussian.py:0059 UNNAMED no| IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: 0.135D-03-0.894D-03-0.631D-02-0.439D-02 0.845D-01-0.375D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: 0.130D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: 0.135D-03-0.894D-03-0.631D-02-0.439D-02 0.845D-01-0.375D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff: 0.130D+01 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.695 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=1.57D-06 MaxDP=8.59D-06 DE=-2.70D-08 OVMax= 1.21D-05 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 8 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396748991572 Delta-E= -0.000000000525 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 4.88D-07 at cycle 8 NSaved= 8. - parser_gaussian.py:0059 UNNAMED no| NSaved= 8 IEnMin= 8 EnMin= -114.396748991572 IErMin= 8 ErrMin= 4.88D-07 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 4.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.61D-12 BMatP= 2.03D-10 - parser_gaussian.py:0059 UNNAMED no| IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: -0.201D-04 0.135D-03 0.964D-03 0.293D-03-0.126D-01 0.683D-01 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: -0.356D+00 0.130D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: -0.201D-04 0.135D-03 0.964D-03 0.293D-03-0.126D-01 0.683D-01 - parser_gaussian.py:0059 UNNAMED no| Coeff: -0.356D+00 0.130D+01 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.695 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=2.57D-07 MaxDP=1.07D-06 DE=-5.25D-10 OVMax= 2.52D-06 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 9 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396748991590 Delta-E= -0.000000000017 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 1.25D-07 at cycle 9 NSaved= 9. - parser_gaussian.py:0059 UNNAMED no| NSaved= 9 IEnMin= 9 EnMin= -114.396748991590 IErMin= 9 ErrMin= 1.25D-07 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-13 BMatP= 7.61D-12 - parser_gaussian.py:0059 UNNAMED no| IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: 0.531D-05-0.365D-04-0.260D-03-0.973D-05 0.331D-02-0.199D-01 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: 0.122D+00-0.596D+00 0.149D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: 0.531D-05-0.365D-04-0.260D-03-0.973D-05 0.331D-02-0.199D-01 - parser_gaussian.py:0059 UNNAMED no| Coeff: 0.122D+00-0.596D+00 0.149D+01 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.695 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=6.25D-08 MaxDP=5.39D-07 DE=-1.73D-11 OVMax= 7.11D-07 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 10 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396748991590 Delta-E= -0.000000000001 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 1.52D-08 at cycle 10 NSaved= 10. - parser_gaussian.py:0059 UNNAMED no| NSaved=10 IEnMin=10 EnMin= -114.396748991590 IErMin=10 ErrMin= 1.52D-08 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 1.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-15 BMatP= 2.65D-13 - parser_gaussian.py:0059 UNNAMED no| IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: -0.101D-05 0.694D-05 0.508D-04-0.115D-04-0.643D-03 0.431D-02 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: -0.288D-01 0.155D+00-0.495D+00 0.136D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: -0.101D-05 0.694D-05 0.508D-04-0.115D-04-0.643D-03 0.431D-02 - parser_gaussian.py:0059 UNNAMED no| Coeff: -0.288D-01 0.155D+00-0.495D+00 0.136D+01 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.695 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=8.39D-09 MaxDP=6.53D-08 DE=-8.81D-13 OVMax= 8.64D-08 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| SCF Done: E(RHF) = -114.396748992 A.U. after 10 cycles - parser_gaussian.py:0059 UNNAMED no| NFock= 10 Conv=0.84D-08 -V/T= 2.0026 - parser_gaussian.py:0059 UNNAMED no| KE= 1.140997501530D+02 PE=-3.499157053050D+02 EE= 8.122037499706D+01 - parser_gaussian.py:0059 UNNAMED no| Leave Link 502 at Wed Apr 24 20:08:29 2013, MaxMem= 33554432 cpu: 0.1 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l601.exe) - parser_gaussian.py:0059 UNNAMED no| Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| ********************************************************************** - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Population analysis using the SCF density. - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| ********************************************************************** - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Orbital symmetries: - parser_gaussian.py:0059 UNNAMED no| Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") - parser_gaussian.py:0059 UNNAMED no| Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') - parser_gaussian.py:0059 UNNAMED no| (A") (A') (A') (A") (A') (A') (A') - parser_gaussian.py:0059 UNNAMED no| The electronic state is 1-A'. - parser_gaussian.py:0059 UNNAMED no| Alpha occ. eigenvalues -- -20.43245 -11.21389 -1.33982 -0.92345 -0.66884 - parser_gaussian.py:0059 UNNAMED no| Alpha occ. eigenvalues -- -0.61671 -0.58285 -0.47795 -0.43163 - parser_gaussian.py:0059 UNNAMED no| Alpha virt. eigenvalues -- 0.26338 0.31625 0.34844 0.35134 0.42610 - parser_gaussian.py:0059 UNNAMED no| Alpha virt. eigenvalues -- 0.95292 0.96460 0.96971 1.24569 1.29781 - parser_gaussian.py:0059 UNNAMED no| Alpha virt. eigenvalues -- 1.31567 1.36267 1.87928 1.88085 1.98004 - parser_gaussian.py:0059 UNNAMED no| Alpha virt. eigenvalues -- 2.14734 3.34419 - parser_gaussian.py:0059 UNNAMED no| Condensed to atoms (all electrons): - parser_gaussian.py:0059 UNNAMED no| 1 2 3 4 5 6 - parser_gaussian.py:0059 UNNAMED no| 1 O 8.286163 0.269799 0.225875 -0.025768 -0.036490 -0.036490 - parser_gaussian.py:0059 UNNAMED no| 2 H 0.269799 0.407528 -0.050058 0.004422 -0.003083 -0.003083 - parser_gaussian.py:0059 UNNAMED no| 3 C 0.225875 -0.050058 5.001248 0.371574 0.355156 0.355156 - parser_gaussian.py:0059 UNNAMED no| 4 H -0.025768 0.004422 0.371574 0.499730 -0.032717 -0.032717 - parser_gaussian.py:0059 UNNAMED no| 5 H -0.036490 -0.003083 0.355156 -0.032717 0.582797 -0.041707 - parser_gaussian.py:0059 UNNAMED no| 6 H -0.036490 -0.003083 0.355156 -0.032717 -0.041707 0.582797 - parser_gaussian.py:0059 UNNAMED no| Mulliken charges: - parser_gaussian.py:0059 UNNAMED no| 1 - parser_gaussian.py:0059 UNNAMED no| 1 O -0.683087 - parser_gaussian.py:0059 UNNAMED no| 2 H 0.374476 - parser_gaussian.py:0059 UNNAMED no| 3 C -0.258951 - parser_gaussian.py:0059 UNNAMED no| 4 H 0.215476 - parser_gaussian.py:0059 UNNAMED no| 5 H 0.176043 - parser_gaussian.py:0059 UNNAMED no| 6 H 0.176043 - parser_gaussian.py:0059 UNNAMED no| Sum of Mulliken charges = 0.00000 - parser_gaussian.py:0059 UNNAMED no| Mulliken charges with hydrogens summed into heavy atoms: - parser_gaussian.py:0059 UNNAMED no| 1 - parser_gaussian.py:0059 UNNAMED no| 1 O -0.308611 - parser_gaussian.py:0059 UNNAMED no| 3 C 0.308611 - parser_gaussian.py:0059 UNNAMED no| Electronic spatial extent (au): = 84.1384 - parser_gaussian.py:0059 UNNAMED no| Charge= 0.0000 electrons - parser_gaussian.py:0059 UNNAMED no| Dipole moment (field-independent basis, Debye): - parser_gaussian.py:0059 UNNAMED no| X= 1.6873 Y= 1.3163 Z= 0.0000 Tot= 2.1400 - parser_gaussian.py:0059 UNNAMED no| Quadrupole moment (field-independent basis, Debye-Ang): - parser_gaussian.py:0059 UNNAMED no| XX= -11.5600 YY= -13.0635 ZZ= -13.4915 - parser_gaussian.py:0059 UNNAMED no| XY= -2.4496 XZ= 0.0000 YZ= 0.0000 - parser_gaussian.py:0059 UNNAMED no| Traceless Quadrupole moment (field-independent basis, Debye-Ang): - parser_gaussian.py:0059 UNNAMED no| XX= 1.1450 YY= -0.3585 ZZ= -0.7865 - parser_gaussian.py:0059 UNNAMED no| XY= -2.4496 XZ= 0.0000 YZ= 0.0000 - parser_gaussian.py:0059 UNNAMED no| Octapole moment (field-independent basis, Debye-Ang**2): - parser_gaussian.py:0059 UNNAMED no| XXX= 1.0868 YYY= -3.8959 ZZZ= 0.0000 XYY= 2.2664 - parser_gaussian.py:0059 UNNAMED no| XXY= -2.1978 XXZ= 0.0000 XZZ= 0.6691 YZZ= -0.7702 - parser_gaussian.py:0059 UNNAMED no| YYZ= 0.0000 XYZ= 0.0000 - parser_gaussian.py:0059 UNNAMED no| Hexadecapole moment (field-independent basis, Debye-Ang**3): - parser_gaussian.py:0059 UNNAMED no| XXXX= -17.5557 YYYY= -59.6964 ZZZZ= -17.8826 XXXY= -1.0941 - parser_gaussian.py:0059 UNNAMED no| XXXZ= 0.0000 YYYX= -1.5256 YYYZ= 0.0000 ZZZX= 0.0000 - parser_gaussian.py:0059 UNNAMED no| ZZZY= 0.0000 XXYY= -11.3577 XXZZ= -6.2306 YYZZ= -13.1779 - parser_gaussian.py:0059 UNNAMED no| XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.8534 - parser_gaussian.py:0059 UNNAMED no| N-N= 4.019883116335D+01 E-N=-3.499157053808D+02 KE= 1.140997501530D+02 - parser_gaussian.py:0059 UNNAMED no| Symmetry A' KE= 1.074732867576D+02 - parser_gaussian.py:0059 UNNAMED no| Symmetry A" KE= 6.626463395432D+00 - parser_gaussian.py:0059 UNNAMED no| No NMR shielding tensors so no spin-rotation constants. - parser_gaussian.py:0059 UNNAMED no| Leave Link 601 at Wed Apr 24 20:08:30 2013, MaxMem= 33554432 cpu: 0.1 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l602.exe) - parser_gaussian.py:0059 UNNAMED no| FitSet: NAtFit= 6 NAtPot= 6 NAtFrz= 0 MDM= 10 TotChg= 0.00000 - parser_gaussian.py:0059 UNNAMED no| Merz-Kollman atomic radii used. - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| ********************************************************************** - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Electrostatic Properties Using The SCF Density - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| ********************************************************************** - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Atomic Center 1 is at -0.050283 -0.757778 0.000000 - parser_gaussian.py:0059 UNNAMED no| Atomic Center 2 is at 0.854814 -1.077778 0.000000 - parser_gaussian.py:0059 UNNAMED no| Atomic Center 3 is at -0.050283 0.672222 0.000000 - parser_gaussian.py:0059 UNNAMED no| Atomic Center 4 is at -1.077945 1.035556 0.000000 - parser_gaussian.py:0059 UNNAMED no| Atomic Center 5 is at 0.463548 1.035556 0.889981 - parser_gaussian.py:0059 UNNAMED no| Atomic Center 6 is at 0.463548 1.035556 -0.889981 - parser_gaussian.py:0059 UNNAMED no| 426 points will be used for fitting atomic charges - parser_gaussian.py:0059 UNNAMED no| Fitting point charges to electrostatic potential - parser_gaussian.py:0059 UNNAMED no| Charges from ESP fit, RMS= 0.00208 RRMS= 0.11245: - parser_gaussian.py:0059 UNNAMED no| ESP charges: - parser_gaussian.py:0059 UNNAMED no| 1 - parser_gaussian.py:0059 UNNAMED no| 1 O -0.726090 - parser_gaussian.py:0059 UNNAMED no| 2 H 0.448428 - parser_gaussian.py:0059 UNNAMED no| 3 C 0.227880 - parser_gaussian.py:0059 UNNAMED no| 4 H 0.052372 - parser_gaussian.py:0059 UNNAMED no| 5 H -0.001295 - parser_gaussian.py:0059 UNNAMED no| 6 H -0.001295 - parser_gaussian.py:0059 UNNAMED no| Sum of ESP charges = 0.00000 - parser_gaussian.py:0059 UNNAMED no| ESP charges with hydrogens summed into heavy atoms: - parser_gaussian.py:0059 UNNAMED no| 1 - parser_gaussian.py:0059 UNNAMED no| 1 O -0.277662 - parser_gaussian.py:0059 UNNAMED no| 3 C 0.277662 - parser_gaussian.py:0059 UNNAMED no| Charge= 0.00000 Dipole= 1.6846 1.3048 0.0000 Tot= 2.1308 - parser_gaussian.py:0059 UNNAMED no| ----------------------------------------------------------------- - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Electrostatic Properties (Atomic Units) - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| ----------------------------------------------------------------- - parser_gaussian.py:0059 UNNAMED no| Center Electric -------- Electric Field -------- - parser_gaussian.py:0059 UNNAMED no| Potential X Y Z - parser_gaussian.py:0059 UNNAMED no| ----------------------------------------------------------------- - parser_gaussian.py:0059 UNNAMED no| 1 Atom -22.212822 - parser_gaussian.py:0059 UNNAMED no| 2 Atom -0.992056 - parser_gaussian.py:0059 UNNAMED no| 3 Atom -14.586733 - parser_gaussian.py:0059 UNNAMED no| 4 Atom -1.096839 - parser_gaussian.py:0059 UNNAMED no| 5 Atom -1.103084 - parser_gaussian.py:0059 UNNAMED no| 6 Atom -1.103084 - parser_gaussian.py:0059 UNNAMED no| ----------------------------------------------------------------- - parser_gaussian.py:0059 UNNAMED no| Leave Link 602 at Wed Apr 24 20:08:30 2013, MaxMem= 33554432 cpu: 0.0 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l9999.exe) - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Test job not archived. - parser_gaussian.py:0059 UNNAMED no| 1\1\GINC-ALTUV\SP\RHF\3-21G\C1H4O1\FRISCH\24-Apr-2013\0\\#p rhf/3-21g - parser_gaussian.py:0059 UNNAMED no| test geom=modela pop=mk\\Gaussian Test Job 200 (Part 1): Methanol char - parser_gaussian.py:0059 UNNAMED no| ges via electrostatic potential fit\\0,1\O\H,1,0.96\C,1,1.43,2,109.471 - parser_gaussian.py:0059 UNNAMED no| 22063\H,3,1.09,1,109.47122063,2,180.,0\H,3,1.09,1,109.47122063,2,-60., - parser_gaussian.py:0059 UNNAMED no| 0\H,3,1.09,1,109.47122063,2,60.,0\\Version=ES64L-G09RevD.01\State=1-A' - parser_gaussian.py:0059 UNNAMED no| \HF=-114.396749\RMSD=8.389e-09\Dipole=0.7095186,0.,0.453236\Quadrupole - parser_gaussian.py:0059 UNNAMED no| =-1.2870475,-0.584731,1.8717785,0.,-1.0652141,0.\PG=CS [SG(C1H2O1),X(H - parser_gaussian.py:0059 UNNAMED no| 2)]\\@ - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| THERE IS MUCH PLEASURE TO BE GAINED FROM USELESS KNOWLEDGE - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| -- BERTRAND RUSSELL - parser_gaussian.py:0059 UNNAMED no| Job cpu time: 0 days 0 hours 0 minutes 1.2 seconds. - parser_gaussian.py:0059 UNNAMED no| File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 - parser_gaussian.py:0059 UNNAMED no| Normal termination of Gaussian 09 at Wed Apr 24 20:08:30 2013. - parser_gaussian.py:0059 UNNAMED no| Initial command: - parser_gaussian.py:0059 UNNAMED no| /mf/frisch/g09/l1.exe "/altuv/s0/scratch/Gau-34175.inp" -scrdir="/altuv/s0/scratch/" - parser_gaussian.py:0059 UNNAMED no| Default CPUs for threads: 0 - parser_gaussian.py:0059 newRun start| Entering Link 1 = /mf/frisch/g09/l1.exe PID= 34177. - parser_gaussian.py:0028 header start| Entering Link 1 = /mf/frisch/g09/l1.exe PID= 34177. - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, - parser_gaussian.py:0028 header no| Gaussian, Inc. All Rights Reserved. - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| This is part of the Gaussian(R) 09 program. It is based on - parser_gaussian.py:0028 header no| the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), - parser_gaussian.py:0028 header no| the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), - parser_gaussian.py:0028 header no| the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), - parser_gaussian.py:0028 header no| the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), - parser_gaussian.py:0028 header no| the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), - parser_gaussian.py:0028 header no| the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), - parser_gaussian.py:0028 header no| the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon - parser_gaussian.py:0028 header no| University), and the Gaussian 82(TM) system (copyright 1983, - parser_gaussian.py:0028 header no| Carnegie Mellon University). Gaussian is a federally registered - parser_gaussian.py:0028 header no| trademark of Gaussian, Inc. - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| This software contains proprietary and confidential information, - parser_gaussian.py:0028 header no| including trade secrets, belonging to Gaussian, Inc. - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| This software is provided under written license and may be - parser_gaussian.py:0028 header no| used, copied, transmitted, or stored only in accord with that - parser_gaussian.py:0028 header no| written license. - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| The following legend is applicable only to US Government - parser_gaussian.py:0028 header no| contracts under FAR: - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| RESTRICTED RIGHTS LEGEND - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| Use, reproduction and disclosure by the US Government is - parser_gaussian.py:0028 header no| subject to restrictions as set forth in subparagraphs (a) - parser_gaussian.py:0028 header no| and (c) of the Commercial Computer Software - Restricted - parser_gaussian.py:0028 header no| Rights clause in FAR 52.227-19. - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| Gaussian, Inc. - parser_gaussian.py:0028 header no| 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| --------------------------------------------------------------- - parser_gaussian.py:0028 header no| Warning -- This program may not be used in any manner that - parser_gaussian.py:0028 header no| competes with the business of Gaussian, Inc. or will provide - parser_gaussian.py:0028 header no| assistance to any competitor of Gaussian, Inc. The licensee - parser_gaussian.py:0028 header no| of this program is prohibited from giving any competitor of - parser_gaussian.py:0028 header no| Gaussian, Inc. access to this program. By using this program, - parser_gaussian.py:0028 header no| the user acknowledges that Gaussian, Inc. is engaged in the - parser_gaussian.py:0028 header no| business of creating and licensing software in the field of - parser_gaussian.py:0028 header no| computational chemistry and represents and warrants to the - parser_gaussian.py:0028 header no| licensee that it is not a competitor of Gaussian, Inc. and that - parser_gaussian.py:0028 header no| it will not use this program in any manner prohibited above. - parser_gaussian.py:0028 header no| --------------------------------------------------------------- - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| - parser_gaussian.py:0025 UNNAMED start| Cite this work as: - parser_gaussian.py:0026 UNNAMED start| Gaussian 09, Revision D.01, - parser_gaussian.py:0026 UNNAMED no| M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, - parser_gaussian.py:0026 UNNAMED no| M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, - parser_gaussian.py:0026 UNNAMED no| G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, - parser_gaussian.py:0026 UNNAMED no| A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, - parser_gaussian.py:0026 UNNAMED no| M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, - parser_gaussian.py:0026 UNNAMED no| Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., - parser_gaussian.py:0026 UNNAMED no| J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, - parser_gaussian.py:0026 UNNAMED no| K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, - parser_gaussian.py:0026 UNNAMED no| K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, - parser_gaussian.py:0026 UNNAMED no| M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, - parser_gaussian.py:0026 UNNAMED no| V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, - parser_gaussian.py:0026 UNNAMED no| O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, - parser_gaussian.py:0026 UNNAMED no| R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, - parser_gaussian.py:0026 UNNAMED no| P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, - parser_gaussian.py:0026 UNNAMED no| O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, - parser_gaussian.py:0026 UNNAMED no| and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. - parser_gaussian.py:0026 UNNAMED no| - parser_gaussian.py:0027 UNNAMED start| ****************************************** - parser_gaussian.py:0028 UNNAMED start| Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 - parser_gaussian.py:0028 UNNAMED no| 24-Apr-2013 - parser_gaussian.py:0028 UNNAMED no| ****************************************** - parser_gaussian.py:0028 UNNAMED no| SetSPE: set environment variable "MP_BIND" = "yes" - parser_gaussian.py:0028 UNNAMED no| SetSPE: set environment variable "MP_BLIST" = "0" - parser_gaussian.py:0028 UNNAMED no| --------------------------------------------- - parser_gaussian.py:0028 UNNAMED no| #p rhf/3-21g pop=(mk,dipole) test geom=modela - parser_gaussian.py:0028 UNNAMED no| --------------------------------------------- - parser_gaussian.py:0028 UNNAMED no| 1/29=4,38=1/1; - parser_gaussian.py:0028 UNNAMED no| 2/12=2,17=6,18=5,40=1/2; - parser_gaussian.py:0028 UNNAMED no| 3/5=5,11=1,16=1,25=1,30=1,116=1/1,2,3; - parser_gaussian.py:0028 UNNAMED no| 4//1; - parser_gaussian.py:0028 UNNAMED no| 5/5=2,38=5/2; - parser_gaussian.py:0028 UNNAMED no| 6/7=2,8=2,9=2,10=2,15=24,20=1,28=1/1,2; - parser_gaussian.py:0028 UNNAMED no| 99/5=1,9=1/99; - parser_gaussian.py:0028 UNNAMED no| Leave Link 1 at Wed Apr 24 20:08:30 2013, MaxMem= 0 cpu: 0.1 - parser_gaussian.py:0028 UNNAMED no| (Enter /mf/frisch/g09/l101.exe) - parser_gaussian.py:0028 UNNAMED no| ---------------------------------------------------------------------- - parser_gaussian.py:0028 UNNAMED no| Gaussian Test Job 200 (Part 2): Methanol charges via electrostatic pot - parser_gaussian.py:0028 UNNAMED no| ential fit with dipole constraint - parser_gaussian.py:0028 UNNAMED no| ---------------------------------------------------------------------- - parser_gaussian.py:0049 ge_multiplicity start| Charge = 0 Multiplicity = 1 - parser_gaussian.py:0046 UNNAMED start| Charge = 0 Multiplicity = 1 - parser_gaussian.py:0046 UNNAMED no| Model A used to generate z-matrix: - parser_gaussian.py:0046 UNNAMED no| Short formula matrix: - parser_gaussian.py:0046 UNNAMED no| Atom Symbol Geom Angle Array F - parser_gaussian.py:0046 UNNAMED no| 1 O Bent 2 3 0 0 - parser_gaussian.py:0046 UNNAMED no| 2 H 1 0 0 0 - parser_gaussian.py:0046 UNNAMED no| 3 C Tetr 1 4 5 6 - parser_gaussian.py:0046 UNNAMED no| 4 H 3 0 0 0 - parser_gaussian.py:0046 UNNAMED no| 5 H 3 0 0 0 - parser_gaussian.py:0046 UNNAMED no| 6 H 3 0 0 0 - parser_gaussian.py:0046 UNNAMED no| Generated Z-Matrix: - parser_gaussian.py:0048 UNNAMED start| O - parser_gaussian.py:0048 UNNAMED no| H,1,R2 - parser_gaussian.py:0048 UNNAMED no| C,1,R3,2,A3 - parser_gaussian.py:0048 UNNAMED no| H,3,R4,1,A4,2,180.,0 - parser_gaussian.py:0048 UNNAMED no| H,3,R5,1,A5,2,D5,0 - parser_gaussian.py:0048 UNNAMED no| H,3,R5,1,A5,2,-D5,0 - parser_gaussian.py:0049 UNNAMED start| Variables: - parser_gaussian.py:0049 UNNAMED no| R2=0.96 - parser_gaussian.py:0049 UNNAMED no| R3=1.43 - parser_gaussian.py:0049 UNNAMED no| R4=1.09 - parser_gaussian.py:0049 UNNAMED no| R5=1.09 - parser_gaussian.py:0049 UNNAMED no| A3=109.47122063 - parser_gaussian.py:0049 UNNAMED no| A4=109.47122063 - parser_gaussian.py:0049 UNNAMED no| A5=109.47122063 - parser_gaussian.py:0049 UNNAMED no| D5=-60. - parser_gaussian.py:0049 UNNAMED no| 4 tetrahedral angles replaced. - parser_gaussian.py:0049 UNNAMED no| NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 - parser_gaussian.py:0049 UNNAMED no| NMic= 0 NMicF= 0. - parser_gaussian.py:0049 UNNAMED no| 4 tetrahedral angles replaced. - parser_gaussian.py:0049 UNNAMED no| Isotopes and Nuclear Properties: - parser_gaussian.py:0049 UNNAMED no| (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - parser_gaussian.py:0049 UNNAMED no| in nuclear magnetons) - parser_gaussian.py:0049 UNNAMED no| - parser_gaussian.py:0049 UNNAMED no| Atom 1 2 3 4 5 6 - parser_gaussian.py:0049 UNNAMED no| IAtWgt= 16 1 12 1 1 1 - parser_gaussian.py:0049 UNNAMED no| AtmWgt= 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 - parser_gaussian.py:0049 UNNAMED no| NucSpn= 0 1 0 1 1 1 - parser_gaussian.py:0049 UNNAMED no| AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - parser_gaussian.py:0049 UNNAMED no| NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - parser_gaussian.py:0049 UNNAMED no| NMagM= 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 - parser_gaussian.py:0049 UNNAMED no| AtZNuc= 8.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 - parser_gaussian.py:0049 UNNAMED no| Leave Link 101 at Wed Apr 24 20:08:30 2013, MaxMem= 33554432 cpu: 0.2 - parser_gaussian.py:0049 UNNAMED no| (Enter /mf/frisch/g09/l202.exe) - parser_gaussian.py:0056 geometry start| Input orientation:  - parser_gaussian.py:0056 geometry no| --------------------------------------------------------------------- - parser_gaussian.py:0056 geometry no| Center Atomic Atomic Coordinates (Angstroms) - parser_gaussian.py:0056 geometry no| Number Number Type X Y Z - parser_gaussian.py:0056 geometry no| --------------------------------------------------------------------- - parser_gaussian.py:0056 UNNAMED start| 1 8 0 0.000000 0.000000 0.000000 - parser_gaussian.py:0056 UNNAMED start| 2 1 0 0.000000 0.000000 0.960000 - parser_gaussian.py:0056 UNNAMED start| 3 6 0 1.348217 0.000000 -0.476667 - parser_gaussian.py:0056 UNNAMED start| 4 1 0 1.348217 0.000000 -1.566667 - parser_gaussian.py:0056 UNNAMED start| 5 1 0 1.862048 0.889981 -0.113333 - parser_gaussian.py:0056 UNNAMED start| 6 1 0 1.862048 -0.889981 -0.113333 - parser_gaussian.py:0056 UNNAMED no| --------------------------------------------------------------------- - parser_gaussian.py:0056 UNNAMED no| Distance matrix (angstroms): - parser_gaussian.py:0056 UNNAMED no| 1 2 3 4 5 - parser_gaussian.py:0056 UNNAMED no| 1 O 0.000000 - parser_gaussian.py:0056 UNNAMED no| 2 H 0.960000 0.000000 - parser_gaussian.py:0056 UNNAMED no| 3 C 1.430000 1.970203 0.000000 - parser_gaussian.py:0056 UNNAMED no| 4 H 2.066914 2.863867 1.090000 0.000000 - parser_gaussian.py:0056 UNNAMED no| 5 H 2.066914 2.326227 1.090000 1.779963 0.000000 - parser_gaussian.py:0056 UNNAMED no| 6 H 2.066914 2.326227 1.090000 1.779963 1.779963 - parser_gaussian.py:0056 UNNAMED no| 6 - parser_gaussian.py:0056 UNNAMED no| 6 H 0.000000 - parser_gaussian.py:0059 UNNAMED start| Stoichiometry CH4O - parser_gaussian.py:0059 UNNAMED no| Framework group CS[SG(CH2O),X(H2)] - parser_gaussian.py:0059 UNNAMED no| Deg. of freedom 8 - parser_gaussian.py:0059 UNNAMED no| Full point group CS NOp 2 - parser_gaussian.py:0059 UNNAMED no| Largest Abelian subgroup CS NOp 2 - parser_gaussian.py:0059 UNNAMED no| Largest concise Abelian subgroup CS NOp 2 - parser_gaussian.py:0059 UNNAMED no| Standard orientation: - parser_gaussian.py:0059 UNNAMED no| --------------------------------------------------------------------- - parser_gaussian.py:0059 UNNAMED no| Center Atomic Atomic Coordinates (Angstroms) - parser_gaussian.py:0059 UNNAMED no| Number Number Type X Y Z - parser_gaussian.py:0059 UNNAMED no| --------------------------------------------------------------------- - parser_gaussian.py:0059 UNNAMED no| 1 8 0 -0.050283 -0.757778 0.000000 - parser_gaussian.py:0059 UNNAMED no| 2 1 0 0.854814 -1.077778 0.000000 - parser_gaussian.py:0059 UNNAMED no| 3 6 0 -0.050283 0.672222 0.000000 - parser_gaussian.py:0059 UNNAMED no| 4 1 0 -1.077945 1.035556 0.000000 - parser_gaussian.py:0059 UNNAMED no| 5 1 0 0.463548 1.035556 0.889981 - parser_gaussian.py:0059 UNNAMED no| 6 1 0 0.463548 1.035556 -0.889981 - parser_gaussian.py:0059 UNNAMED no| --------------------------------------------------------------------- - parser_gaussian.py:0059 UNNAMED no| Rotational constants (GHZ): 128.2399015 24.6015268 23.7373947 - parser_gaussian.py:0059 UNNAMED no| Leave Link 202 at Wed Apr 24 20:08:30 2013, MaxMem= 33554432 cpu: 0.0 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l301.exe) - parser_gaussian.py:0059 UNNAMED no| Standard basis: 3-21G (6D, 7F) - parser_gaussian.py:0059 UNNAMED no| Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - parser_gaussian.py:0059 UNNAMED no| There are 20 symmetry adapted cartesian basis functions of A' symmetry. - parser_gaussian.py:0059 UNNAMED no| There are 6 symmetry adapted cartesian basis functions of A" symmetry. - parser_gaussian.py:0059 UNNAMED no| There are 20 symmetry adapted basis functions of A' symmetry. - parser_gaussian.py:0059 UNNAMED no| There are 6 symmetry adapted basis functions of A" symmetry. - parser_gaussian.py:0059 UNNAMED no| 26 basis functions, 42 primitive gaussians, 26 cartesian basis functions - parser_gaussian.py:0059 UNNAMED no| 9 alpha electrons 9 beta electrons - parser_gaussian.py:0059 UNNAMED no| nuclear repulsion energy 40.1988311633 Hartrees. - parser_gaussian.py:0059 UNNAMED no| IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 - parser_gaussian.py:0059 UNNAMED no| ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - parser_gaussian.py:0059 UNNAMED no| IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - parser_gaussian.py:0059 UNNAMED no| NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F - parser_gaussian.py:0059 UNNAMED no| Integral buffers will be 131072 words long. - parser_gaussian.py:0059 UNNAMED no| Raffenetti 1 integral format. - parser_gaussian.py:0059 UNNAMED no| Two-electron integral symmetry is turned on. - parser_gaussian.py:0059 UNNAMED no| Leave Link 301 at Wed Apr 24 20:08:30 2013, MaxMem= 33554432 cpu: 0.1 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l302.exe) - parser_gaussian.py:0059 UNNAMED no| NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - parser_gaussian.py:0059 UNNAMED no| NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - parser_gaussian.py:0059 UNNAMED no| One-electron integrals computed using PRISM. - parser_gaussian.py:0059 UNNAMED no| One-electron integral symmetry used in STVInt - parser_gaussian.py:0059 UNNAMED no| NBasis= 26 RedAO= T EigKep= 3.91D-02 NBF= 20 6 - parser_gaussian.py:0059 UNNAMED no| NBsUse= 26 1.00D-06 EigRej= -1.00D+00 NBFU= 20 6 - parser_gaussian.py:0059 UNNAMED no| Leave Link 302 at Wed Apr 24 20:08:30 2013, MaxMem= 33554432 cpu: 0.1 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l303.exe) - parser_gaussian.py:0059 UNNAMED no| DipDrv: MaxL=1. - parser_gaussian.py:0059 UNNAMED no| Leave Link 303 at Wed Apr 24 20:08:30 2013, MaxMem= 33554432 cpu: 0.0 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l401.exe) - parser_gaussian.py:0059 UNNAMED no| ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - parser_gaussian.py:0059 UNNAMED no| Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. - parser_gaussian.py:0059 UNNAMED no| HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - parser_gaussian.py:0059 UNNAMED no| ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - parser_gaussian.py:0059 UNNAMED no| FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - parser_gaussian.py:0059 UNNAMED no| NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - parser_gaussian.py:0059 UNNAMED no| wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - parser_gaussian.py:0059 UNNAMED no| NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - parser_gaussian.py:0059 UNNAMED no| Petite list used in FoFCou. - parser_gaussian.py:0059 UNNAMED no| Harris En= -114.568817072228 - parser_gaussian.py:0059 UNNAMED no| JPrj=0 DoOrth=F DoCkMO=F. - parser_gaussian.py:0059 UNNAMED no| Initial guess orbital symmetries: - parser_gaussian.py:0059 UNNAMED no| Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") - parser_gaussian.py:0059 UNNAMED no| Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') - parser_gaussian.py:0059 UNNAMED no| (A") (A') (A") (A') (A') (A') (A') - parser_gaussian.py:0059 UNNAMED no| The electronic state of the initial guess is 1-A'. - parser_gaussian.py:0059 UNNAMED no| Leave Link 401 at Wed Apr 24 20:08:31 2013, MaxMem= 33554432 cpu: 0.2 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l502.exe) - parser_gaussian.py:0059 UNNAMED no| Closed shell SCF: - parser_gaussian.py:0059 UNNAMED no| Using DIIS extrapolation, IDIIS= 1040. - parser_gaussian.py:0059 UNNAMED no| Integral symmetry usage will be decided dynamically. - parser_gaussian.py:0059 UNNAMED no| Keep R1 ints in memory in symmetry-blocked form, NReq=890336. - parser_gaussian.py:0059 UNNAMED no| IVT= 20986 IEndB= 20986 NGot= 33554432 MDV= 33498375 - parser_gaussian.py:0059 UNNAMED no| LenX= 33498375 LenY= 33497258 - parser_gaussian.py:0059 UNNAMED no| Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - parser_gaussian.py:0059 UNNAMED no| Requested convergence on MAX density matrix=1.00D-06. - parser_gaussian.py:0059 UNNAMED no| Requested convergence on energy=1.00D-06. - parser_gaussian.py:0059 UNNAMED no| No special actions if energy rises. - parser_gaussian.py:0059 UNNAMED no| FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - parser_gaussian.py:0059 UNNAMED no| NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - parser_gaussian.py:0059 UNNAMED no| wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - parser_gaussian.py:0059 UNNAMED no| NMat0= 1 NMatS0= 351 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - parser_gaussian.py:0059 UNNAMED no| Petite list used in FoFCou. - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 1 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.309036380068 - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 5.76D-02 at cycle 1 NSaved= 1. - parser_gaussian.py:0059 UNNAMED no| NSaved= 1 IEnMin= 1 EnMin= -114.309036380068 IErMin= 1 ErrMin= 5.76D-02 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 5.76D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-01 BMatP= 1.32D-01 - parser_gaussian.py:0059 UNNAMED no| IDIUse=3 WtCom= 4.24D-01 WtEn= 5.76D-01 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: 0.100D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff-En: 0.100D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: 0.100D+01 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.681 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| GapD= 0.681 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. - parser_gaussian.py:0059 UNNAMED no| RMSDP=1.18D-02 MaxDP=6.74D-02 OVMax= 8.45D-02 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 2 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.383966129652 Delta-E= -0.074929749584 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 2.84D-02 at cycle 2 NSaved= 2. - parser_gaussian.py:0059 UNNAMED no| NSaved= 2 IEnMin= 2 EnMin= -114.383966129652 IErMin= 2 ErrMin= 2.84D-02 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 2.84D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-02 BMatP= 1.32D-01 - parser_gaussian.py:0059 UNNAMED no| IDIUse=3 WtCom= 7.16D-01 WtEn= 2.84D-01 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: 0.237D+00 0.763D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-En: 0.000D+00 0.100D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: 0.170D+00 0.830D+00 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.713 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=4.01D-03 MaxDP=2.49D-02 DE=-7.49D-02 OVMax= 2.22D-02 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 3 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396116257297 Delta-E= -0.012150127645 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 6.24D-03 at cycle 3 NSaved= 3. - parser_gaussian.py:0059 UNNAMED no| NSaved= 3 IEnMin= 3 EnMin= -114.396116257297 IErMin= 3 ErrMin= 6.24D-03 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 6.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-04 BMatP= 1.97D-02 - parser_gaussian.py:0059 UNNAMED no| IDIUse=3 WtCom= 9.38D-01 WtEn= 6.24D-02 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: -0.151D-01 0.141D+00 0.875D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: -0.142D-01 0.132D+00 0.882D+00 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.693 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=7.68D-04 MaxDP=5.74D-03 DE=-1.22D-02 OVMax= 6.26D-03 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 4 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396717982642 Delta-E= -0.000601725344 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 1.29D-03 at cycle 4 NSaved= 4. - parser_gaussian.py:0059 UNNAMED no| NSaved= 4 IEnMin= 4 EnMin= -114.396717982642 IErMin= 4 ErrMin= 1.29D-03 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 1.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-05 BMatP= 8.87D-04 - parser_gaussian.py:0059 UNNAMED no| IDIUse=3 WtCom= 9.87D-01 WtEn= 1.29D-02 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: -0.767D-02 0.111D-01 0.221D+00 0.775D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: -0.757D-02 0.110D-01 0.218D+00 0.778D+00 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.695 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=1.72D-04 MaxDP=1.04D-03 DE=-6.02D-04 OVMax= 1.28D-03 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 5 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396746931188 Delta-E= -0.000028948547 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 2.35D-04 at cycle 5 NSaved= 5. - parser_gaussian.py:0059 UNNAMED no| NSaved= 5 IEnMin= 5 EnMin= -114.396746931188 IErMin= 5 ErrMin= 2.35D-04 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 2.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 3.72D-05 - parser_gaussian.py:0059 UNNAMED no| IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: 0.255D-02-0.144D-01-0.103D+00-0.135D+00 0.125D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: 0.254D-02-0.144D-01-0.103D+00-0.135D+00 0.125D+01 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.695 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=7.30D-05 MaxDP=3.57D-04 DE=-2.89D-05 OVMax= 5.04D-04 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 6 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396748964007 Delta-E= -0.000002032819 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 4.17D-05 at cycle 6 NSaved= 6. - parser_gaussian.py:0059 UNNAMED no| NSaved= 6 IEnMin= 6 EnMin= -114.396748964007 IErMin= 6 ErrMin= 4.17D-05 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 4.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-08 BMatP= 1.20D-06 - parser_gaussian.py:0059 UNNAMED no| IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: -0.633D-03 0.408D-02 0.283D-01 0.226D-01-0.368D+00 0.131D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: -0.633D-03 0.408D-02 0.283D-01 0.226D-01-0.368D+00 0.131D+01 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.695 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=1.06D-05 MaxDP=5.86D-05 DE=-2.03D-06 OVMax= 6.26D-05 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 7 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396748991047 Delta-E= -0.000000027040 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 3.17D-06 at cycle 7 NSaved= 7. - parser_gaussian.py:0059 UNNAMED no| NSaved= 7 IEnMin= 7 EnMin= -114.396748991047 IErMin= 7 ErrMin= 3.17D-06 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 3.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-10 BMatP= 1.36D-08 - parser_gaussian.py:0059 UNNAMED no| IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: 0.135D-03-0.894D-03-0.631D-02-0.439D-02 0.845D-01-0.375D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: 0.130D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: 0.135D-03-0.894D-03-0.631D-02-0.439D-02 0.845D-01-0.375D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff: 0.130D+01 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.695 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=1.57D-06 MaxDP=8.59D-06 DE=-2.70D-08 OVMax= 1.21D-05 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 8 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396748991572 Delta-E= -0.000000000525 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 4.88D-07 at cycle 8 NSaved= 8. - parser_gaussian.py:0059 UNNAMED no| NSaved= 8 IEnMin= 8 EnMin= -114.396748991572 IErMin= 8 ErrMin= 4.88D-07 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 4.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.61D-12 BMatP= 2.03D-10 - parser_gaussian.py:0059 UNNAMED no| IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: -0.201D-04 0.135D-03 0.964D-03 0.293D-03-0.126D-01 0.683D-01 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: -0.356D+00 0.130D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: -0.201D-04 0.135D-03 0.964D-03 0.293D-03-0.126D-01 0.683D-01 - parser_gaussian.py:0059 UNNAMED no| Coeff: -0.356D+00 0.130D+01 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.695 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=2.57D-07 MaxDP=1.07D-06 DE=-5.25D-10 OVMax= 2.52D-06 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 9 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396748991590 Delta-E= -0.000000000017 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 1.25D-07 at cycle 9 NSaved= 9. - parser_gaussian.py:0059 UNNAMED no| NSaved= 9 IEnMin= 9 EnMin= -114.396748991590 IErMin= 9 ErrMin= 1.25D-07 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-13 BMatP= 7.61D-12 - parser_gaussian.py:0059 UNNAMED no| IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: 0.531D-05-0.365D-04-0.260D-03-0.973D-05 0.331D-02-0.199D-01 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: 0.122D+00-0.596D+00 0.149D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: 0.531D-05-0.365D-04-0.260D-03-0.973D-05 0.331D-02-0.199D-01 - parser_gaussian.py:0059 UNNAMED no| Coeff: 0.122D+00-0.596D+00 0.149D+01 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.695 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=6.25D-08 MaxDP=5.39D-07 DE=-1.73D-11 OVMax= 7.11D-07 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 10 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396748991590 Delta-E= -0.000000000001 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 1.52D-08 at cycle 10 NSaved= 10. - parser_gaussian.py:0059 UNNAMED no| NSaved=10 IEnMin=10 EnMin= -114.396748991590 IErMin=10 ErrMin= 1.52D-08 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 1.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-15 BMatP= 2.65D-13 - parser_gaussian.py:0059 UNNAMED no| IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: -0.101D-05 0.694D-05 0.508D-04-0.115D-04-0.643D-03 0.431D-02 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: -0.288D-01 0.155D+00-0.495D+00 0.136D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: -0.101D-05 0.694D-05 0.508D-04-0.115D-04-0.643D-03 0.431D-02 - parser_gaussian.py:0059 UNNAMED no| Coeff: -0.288D-01 0.155D+00-0.495D+00 0.136D+01 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.695 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=8.39D-09 MaxDP=6.53D-08 DE=-8.81D-13 OVMax= 8.64D-08 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| SCF Done: E(RHF) = -114.396748992 A.U. after 10 cycles - parser_gaussian.py:0059 UNNAMED no| NFock= 10 Conv=0.84D-08 -V/T= 2.0026 - parser_gaussian.py:0059 UNNAMED no| KE= 1.140997501530D+02 PE=-3.499157053050D+02 EE= 8.122037499706D+01 - parser_gaussian.py:0059 UNNAMED no| Leave Link 502 at Wed Apr 24 20:08:31 2013, MaxMem= 33554432 cpu: 0.1 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l601.exe) - parser_gaussian.py:0059 UNNAMED no| Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| ********************************************************************** - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Population analysis using the SCF density. - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| ********************************************************************** - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Orbital symmetries: - parser_gaussian.py:0059 UNNAMED no| Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") - parser_gaussian.py:0059 UNNAMED no| Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') - parser_gaussian.py:0059 UNNAMED no| (A") (A') (A') (A") (A') (A') (A') - parser_gaussian.py:0059 UNNAMED no| The electronic state is 1-A'. - parser_gaussian.py:0059 UNNAMED no| Alpha occ. eigenvalues -- -20.43245 -11.21389 -1.33982 -0.92345 -0.66884 - parser_gaussian.py:0059 UNNAMED no| Alpha occ. eigenvalues -- -0.61671 -0.58285 -0.47795 -0.43163 - parser_gaussian.py:0059 UNNAMED no| Alpha virt. eigenvalues -- 0.26338 0.31625 0.34844 0.35134 0.42610 - parser_gaussian.py:0059 UNNAMED no| Alpha virt. eigenvalues -- 0.95292 0.96460 0.96971 1.24569 1.29781 - parser_gaussian.py:0059 UNNAMED no| Alpha virt. eigenvalues -- 1.31567 1.36267 1.87928 1.88085 1.98004 - parser_gaussian.py:0059 UNNAMED no| Alpha virt. eigenvalues -- 2.14734 3.34419 - parser_gaussian.py:0059 UNNAMED no| Condensed to atoms (all electrons): - parser_gaussian.py:0059 UNNAMED no| 1 2 3 4 5 6 - parser_gaussian.py:0059 UNNAMED no| 1 O 8.286163 0.269799 0.225875 -0.025768 -0.036490 -0.036490 - parser_gaussian.py:0059 UNNAMED no| 2 H 0.269799 0.407528 -0.050058 0.004422 -0.003083 -0.003083 - parser_gaussian.py:0059 UNNAMED no| 3 C 0.225875 -0.050058 5.001248 0.371574 0.355156 0.355156 - parser_gaussian.py:0059 UNNAMED no| 4 H -0.025768 0.004422 0.371574 0.499730 -0.032717 -0.032717 - parser_gaussian.py:0059 UNNAMED no| 5 H -0.036490 -0.003083 0.355156 -0.032717 0.582797 -0.041707 - parser_gaussian.py:0059 UNNAMED no| 6 H -0.036490 -0.003083 0.355156 -0.032717 -0.041707 0.582797 - parser_gaussian.py:0059 UNNAMED no| Mulliken charges: - parser_gaussian.py:0059 UNNAMED no| 1 - parser_gaussian.py:0059 UNNAMED no| 1 O -0.683087 - parser_gaussian.py:0059 UNNAMED no| 2 H 0.374476 - parser_gaussian.py:0059 UNNAMED no| 3 C -0.258951 - parser_gaussian.py:0059 UNNAMED no| 4 H 0.215476 - parser_gaussian.py:0059 UNNAMED no| 5 H 0.176043 - parser_gaussian.py:0059 UNNAMED no| 6 H 0.176043 - parser_gaussian.py:0059 UNNAMED no| Sum of Mulliken charges = 0.00000 - parser_gaussian.py:0059 UNNAMED no| Mulliken charges with hydrogens summed into heavy atoms: - parser_gaussian.py:0059 UNNAMED no| 1 - parser_gaussian.py:0059 UNNAMED no| 1 O -0.308611 - parser_gaussian.py:0059 UNNAMED no| 3 C 0.308611 - parser_gaussian.py:0059 UNNAMED no| Electronic spatial extent (au): = 84.1384 - parser_gaussian.py:0059 UNNAMED no| Charge= 0.0000 electrons - parser_gaussian.py:0059 UNNAMED no| Dipole moment (field-independent basis, Debye): - parser_gaussian.py:0059 UNNAMED no| X= 1.6873 Y= 1.3163 Z= 0.0000 Tot= 2.1400 - parser_gaussian.py:0059 UNNAMED no| Quadrupole moment (field-independent basis, Debye-Ang): - parser_gaussian.py:0059 UNNAMED no| XX= -11.5600 YY= -13.0635 ZZ= -13.4915 - parser_gaussian.py:0059 UNNAMED no| XY= -2.4496 XZ= 0.0000 YZ= 0.0000 - parser_gaussian.py:0059 UNNAMED no| Traceless Quadrupole moment (field-independent basis, Debye-Ang): - parser_gaussian.py:0059 UNNAMED no| XX= 1.1450 YY= -0.3585 ZZ= -0.7865 - parser_gaussian.py:0059 UNNAMED no| XY= -2.4496 XZ= 0.0000 YZ= 0.0000 - parser_gaussian.py:0059 UNNAMED no| Octapole moment (field-independent basis, Debye-Ang**2): - parser_gaussian.py:0059 UNNAMED no| XXX= 1.0868 YYY= -3.8959 ZZZ= 0.0000 XYY= 2.2664 - parser_gaussian.py:0059 UNNAMED no| XXY= -2.1978 XXZ= 0.0000 XZZ= 0.6691 YZZ= -0.7702 - parser_gaussian.py:0059 UNNAMED no| YYZ= 0.0000 XYZ= 0.0000 - parser_gaussian.py:0059 UNNAMED no| Hexadecapole moment (field-independent basis, Debye-Ang**3): - parser_gaussian.py:0059 UNNAMED no| XXXX= -17.5557 YYYY= -59.6964 ZZZZ= -17.8826 XXXY= -1.0941 - parser_gaussian.py:0059 UNNAMED no| XXXZ= 0.0000 YYYX= -1.5256 YYYZ= 0.0000 ZZZX= 0.0000 - parser_gaussian.py:0059 UNNAMED no| ZZZY= 0.0000 XXYY= -11.3577 XXZZ= -6.2306 YYZZ= -13.1779 - parser_gaussian.py:0059 UNNAMED no| XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.8534 - parser_gaussian.py:0059 UNNAMED no| N-N= 4.019883116335D+01 E-N=-3.499157053808D+02 KE= 1.140997501530D+02 - parser_gaussian.py:0059 UNNAMED no| Symmetry A' KE= 1.074732867576D+02 - parser_gaussian.py:0059 UNNAMED no| Symmetry A" KE= 6.626463395432D+00 - parser_gaussian.py:0059 UNNAMED no| No NMR shielding tensors so no spin-rotation constants. - parser_gaussian.py:0059 UNNAMED no| Leave Link 601 at Wed Apr 24 20:08:31 2013, MaxMem= 33554432 cpu: 0.1 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l602.exe) - parser_gaussian.py:0059 UNNAMED no| FitSet: NAtFit= 6 NAtPot= 6 NAtFrz= 0 MDM= 10 TotChg= 0.00000 - parser_gaussian.py:0059 UNNAMED no| Merz-Kollman atomic radii used. - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| ********************************************************************** - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Electrostatic Properties Using The SCF Density - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| ********************************************************************** - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Atomic Center 1 is at -0.050283 -0.757778 0.000000 - parser_gaussian.py:0059 UNNAMED no| Atomic Center 2 is at 0.854814 -1.077778 0.000000 - parser_gaussian.py:0059 UNNAMED no| Atomic Center 3 is at -0.050283 0.672222 0.000000 - parser_gaussian.py:0059 UNNAMED no| Atomic Center 4 is at -1.077945 1.035556 0.000000 - parser_gaussian.py:0059 UNNAMED no| Atomic Center 5 is at 0.463548 1.035556 0.889981 - parser_gaussian.py:0059 UNNAMED no| Atomic Center 6 is at 0.463548 1.035556 -0.889981 - parser_gaussian.py:0059 UNNAMED no| 426 points will be used for fitting atomic charges - parser_gaussian.py:0059 UNNAMED no| Fitting point charges to electrostatic potential - parser_gaussian.py:0059 UNNAMED no| The dipole moment will be constrained to the correct value - parser_gaussian.py:0059 UNNAMED no| Charges from ESP fit, RMS= 0.00209 RRMS= 0.11253: - parser_gaussian.py:0059 UNNAMED no| ESP charges: - parser_gaussian.py:0059 UNNAMED no| 1 - parser_gaussian.py:0059 UNNAMED no| 1 O -0.727423 - parser_gaussian.py:0059 UNNAMED no| 2 H 0.448445 - parser_gaussian.py:0059 UNNAMED no| 3 C 0.227768 - parser_gaussian.py:0059 UNNAMED no| 4 H 0.052495 - parser_gaussian.py:0059 UNNAMED no| 5 H -0.000643 - parser_gaussian.py:0059 UNNAMED no| 6 H -0.000643 - parser_gaussian.py:0059 UNNAMED no| Sum of ESP charges = 0.00000 - parser_gaussian.py:0059 UNNAMED no| ESP charges with hydrogens summed into heavy atoms: - parser_gaussian.py:0059 UNNAMED no| 1 - parser_gaussian.py:0059 UNNAMED no| 1 O -0.278977 - parser_gaussian.py:0059 UNNAMED no| 3 C 0.278977 - parser_gaussian.py:0059 UNNAMED no| Charge= 0.00000 Dipole= 1.6873 1.3163 0.0000 Tot= 2.1400 - parser_gaussian.py:0059 UNNAMED no| ----------------------------------------------------------------- - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Electrostatic Properties (Atomic Units) - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| ----------------------------------------------------------------- - parser_gaussian.py:0059 UNNAMED no| Center Electric -------- Electric Field -------- - parser_gaussian.py:0059 UNNAMED no| Potential X Y Z - parser_gaussian.py:0059 UNNAMED no| ----------------------------------------------------------------- - parser_gaussian.py:0059 UNNAMED no| 1 Atom -22.212822 - parser_gaussian.py:0059 UNNAMED no| 2 Atom -0.992056 - parser_gaussian.py:0059 UNNAMED no| 3 Atom -14.586733 - parser_gaussian.py:0059 UNNAMED no| 4 Atom -1.096839 - parser_gaussian.py:0059 UNNAMED no| 5 Atom -1.103084 - parser_gaussian.py:0059 UNNAMED no| 6 Atom -1.103084 - parser_gaussian.py:0059 UNNAMED no| ----------------------------------------------------------------- - parser_gaussian.py:0059 UNNAMED no| Leave Link 602 at Wed Apr 24 20:08:31 2013, MaxMem= 33554432 cpu: 0.0 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l9999.exe) - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Test job not archived. - parser_gaussian.py:0059 UNNAMED no| 1\1\GINC-ALTUV\SP\RHF\3-21G\C1H4O1\FRISCH\24-Apr-2013\0\\#p rhf/3-21g - parser_gaussian.py:0059 UNNAMED no| pop=(mk,dipole) test geom=modela\\Gaussian Test Job 200 (Part 2): Meth - parser_gaussian.py:0059 UNNAMED no| anol charges via electrostatic potential fit with dipole constraint\\0 - parser_gaussian.py:0059 UNNAMED no| ,1\O\H,1,0.96\C,1,1.43,2,109.47122063\H,3,1.09,1,109.47122063,2,180.,0 - parser_gaussian.py:0059 UNNAMED no| \H,3,1.09,1,109.47122063,2,-60.,0\H,3,1.09,1,109.47122063,2,60.,0\\Ver - parser_gaussian.py:0059 UNNAMED no| sion=ES64L-G09RevD.01\State=1-A'\HF=-114.396749\RMSD=8.389e-09\Dipole= - parser_gaussian.py:0059 UNNAMED no| 0.7095186,0.,0.453236\Quadrupole=-1.2870475,-0.584731,1.8717785,0.,-1. - parser_gaussian.py:0059 UNNAMED no| 0652141,0.\PG=CS [SG(C1H2O1),X(H2)]\\@ - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME. - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| -- RABELAIS - parser_gaussian.py:0059 UNNAMED no| Job cpu time: 0 days 0 hours 0 minutes 1.2 seconds. - parser_gaussian.py:0059 UNNAMED no| File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 - parser_gaussian.py:0059 UNNAMED no| Normal termination of Gaussian 09 at Wed Apr 24 20:08:31 2013. - parser_gaussian.py:0059 UNNAMED no| Initial command: - parser_gaussian.py:0059 UNNAMED no| /mf/frisch/g09/l1.exe "/altuv/s0/scratch/Gau-34175.inp" -scrdir="/altuv/s0/scratch/" - parser_gaussian.py:0059 UNNAMED no| Default CPUs for threads: 0 - parser_gaussian.py:0059 newRun start| Entering Link 1 = /mf/frisch/g09/l1.exe PID= 34193. - parser_gaussian.py:0028 header start| Entering Link 1 = /mf/frisch/g09/l1.exe PID= 34193. - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, - parser_gaussian.py:0028 header no| Gaussian, Inc. All Rights Reserved. - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| This is part of the Gaussian(R) 09 program. It is based on - parser_gaussian.py:0028 header no| the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), - parser_gaussian.py:0028 header no| the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), - parser_gaussian.py:0028 header no| the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), - parser_gaussian.py:0028 header no| the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), - parser_gaussian.py:0028 header no| the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), - parser_gaussian.py:0028 header no| the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), - parser_gaussian.py:0028 header no| the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon - parser_gaussian.py:0028 header no| University), and the Gaussian 82(TM) system (copyright 1983, - parser_gaussian.py:0028 header no| Carnegie Mellon University). Gaussian is a federally registered - parser_gaussian.py:0028 header no| trademark of Gaussian, Inc. - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| This software contains proprietary and confidential information, - parser_gaussian.py:0028 header no| including trade secrets, belonging to Gaussian, Inc. - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| This software is provided under written license and may be - parser_gaussian.py:0028 header no| used, copied, transmitted, or stored only in accord with that - parser_gaussian.py:0028 header no| written license. - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| The following legend is applicable only to US Government - parser_gaussian.py:0028 header no| contracts under FAR: - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| RESTRICTED RIGHTS LEGEND - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| Use, reproduction and disclosure by the US Government is - parser_gaussian.py:0028 header no| subject to restrictions as set forth in subparagraphs (a) - parser_gaussian.py:0028 header no| and (c) of the Commercial Computer Software - Restricted - parser_gaussian.py:0028 header no| Rights clause in FAR 52.227-19. - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| Gaussian, Inc. - parser_gaussian.py:0028 header no| 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| --------------------------------------------------------------- - parser_gaussian.py:0028 header no| Warning -- This program may not be used in any manner that - parser_gaussian.py:0028 header no| competes with the business of Gaussian, Inc. or will provide - parser_gaussian.py:0028 header no| assistance to any competitor of Gaussian, Inc. The licensee - parser_gaussian.py:0028 header no| of this program is prohibited from giving any competitor of - parser_gaussian.py:0028 header no| Gaussian, Inc. access to this program. By using this program, - parser_gaussian.py:0028 header no| the user acknowledges that Gaussian, Inc. is engaged in the - parser_gaussian.py:0028 header no| business of creating and licensing software in the field of - parser_gaussian.py:0028 header no| computational chemistry and represents and warrants to the - parser_gaussian.py:0028 header no| licensee that it is not a competitor of Gaussian, Inc. and that - parser_gaussian.py:0028 header no| it will not use this program in any manner prohibited above. - parser_gaussian.py:0028 header no| --------------------------------------------------------------- - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| - parser_gaussian.py:0025 UNNAMED start| Cite this work as: - parser_gaussian.py:0026 UNNAMED start| Gaussian 09, Revision D.01, - parser_gaussian.py:0026 UNNAMED no| M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, - parser_gaussian.py:0026 UNNAMED no| M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, - parser_gaussian.py:0026 UNNAMED no| G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, - parser_gaussian.py:0026 UNNAMED no| A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, - parser_gaussian.py:0026 UNNAMED no| M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, - parser_gaussian.py:0026 UNNAMED no| Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., - parser_gaussian.py:0026 UNNAMED no| J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, - parser_gaussian.py:0026 UNNAMED no| K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, - parser_gaussian.py:0026 UNNAMED no| K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, - parser_gaussian.py:0026 UNNAMED no| M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, - parser_gaussian.py:0026 UNNAMED no| V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, - parser_gaussian.py:0026 UNNAMED no| O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, - parser_gaussian.py:0026 UNNAMED no| R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, - parser_gaussian.py:0026 UNNAMED no| P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, - parser_gaussian.py:0026 UNNAMED no| O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, - parser_gaussian.py:0026 UNNAMED no| and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. - parser_gaussian.py:0026 UNNAMED no| - parser_gaussian.py:0027 UNNAMED start| ****************************************** - parser_gaussian.py:0028 UNNAMED start| Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 - parser_gaussian.py:0028 UNNAMED no| 24-Apr-2013 - parser_gaussian.py:0028 UNNAMED no| ****************************************** - parser_gaussian.py:0028 UNNAMED no| SetSPE: set environment variable "MP_BIND" = "yes" - parser_gaussian.py:0028 UNNAMED no| SetSPE: set environment variable "MP_BLIST" = "0" - parser_gaussian.py:0028 UNNAMED no| ------------------------------------------------- - parser_gaussian.py:0028 UNNAMED no| #p rhf/3-21g pop=(mk,atomdipole) test geom=modela - parser_gaussian.py:0028 UNNAMED no| ------------------------------------------------- - parser_gaussian.py:0028 UNNAMED no| 1/29=4,38=1/1; - parser_gaussian.py:0028 UNNAMED no| 2/12=2,17=6,18=5,40=1/2; - parser_gaussian.py:0028 UNNAMED no| 3/5=5,11=1,16=1,25=1,30=1,116=1/1,2,3; - parser_gaussian.py:0028 UNNAMED no| 4//1; - parser_gaussian.py:0028 UNNAMED no| 5/5=2,38=5/2; - parser_gaussian.py:0028 UNNAMED no| 6/7=2,8=2,9=2,10=2,15=72,20=1,28=1/1,2; - parser_gaussian.py:0028 UNNAMED no| 99/5=1,9=1/99; - parser_gaussian.py:0028 UNNAMED no| Leave Link 1 at Wed Apr 24 20:08:31 2013, MaxMem= 0 cpu: 0.1 - parser_gaussian.py:0028 UNNAMED no| (Enter /mf/frisch/g09/l101.exe) - parser_gaussian.py:0028 UNNAMED no| ---------------------------------------------------------------------- - parser_gaussian.py:0028 UNNAMED no| Gaussian Test Job 200 (Part 3): Methanol charges via electrostatic pot - parser_gaussian.py:0028 UNNAMED no| ential fit with dipole constraint - parser_gaussian.py:0028 UNNAMED no| ---------------------------------------------------------------------- - parser_gaussian.py:0049 ge_multiplicity start| Charge = 0 Multiplicity = 1 - parser_gaussian.py:0046 UNNAMED start| Charge = 0 Multiplicity = 1 - parser_gaussian.py:0046 UNNAMED no| Model A used to generate z-matrix: - parser_gaussian.py:0046 UNNAMED no| Short formula matrix: - parser_gaussian.py:0046 UNNAMED no| Atom Symbol Geom Angle Array F - parser_gaussian.py:0046 UNNAMED no| 1 O Bent 2 3 0 0 - parser_gaussian.py:0046 UNNAMED no| 2 H 1 0 0 0 - parser_gaussian.py:0046 UNNAMED no| 3 C Tetr 1 4 5 6 - parser_gaussian.py:0046 UNNAMED no| 4 H 3 0 0 0 - parser_gaussian.py:0046 UNNAMED no| 5 H 3 0 0 0 - parser_gaussian.py:0046 UNNAMED no| 6 H 3 0 0 0 - parser_gaussian.py:0046 UNNAMED no| Generated Z-Matrix: - parser_gaussian.py:0048 UNNAMED start| O - parser_gaussian.py:0048 UNNAMED no| H,1,R2 - parser_gaussian.py:0048 UNNAMED no| C,1,R3,2,A3 - parser_gaussian.py:0048 UNNAMED no| H,3,R4,1,A4,2,180.,0 - parser_gaussian.py:0048 UNNAMED no| H,3,R5,1,A5,2,D5,0 - parser_gaussian.py:0048 UNNAMED no| H,3,R5,1,A5,2,-D5,0 - parser_gaussian.py:0049 UNNAMED start| Variables: - parser_gaussian.py:0049 UNNAMED no| R2=0.96 - parser_gaussian.py:0049 UNNAMED no| R3=1.43 - parser_gaussian.py:0049 UNNAMED no| R4=1.09 - parser_gaussian.py:0049 UNNAMED no| R5=1.09 - parser_gaussian.py:0049 UNNAMED no| A3=109.47122063 - parser_gaussian.py:0049 UNNAMED no| A4=109.47122063 - parser_gaussian.py:0049 UNNAMED no| A5=109.47122063 - parser_gaussian.py:0049 UNNAMED no| D5=-60. - parser_gaussian.py:0049 UNNAMED no| 4 tetrahedral angles replaced. - parser_gaussian.py:0049 UNNAMED no| NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 - parser_gaussian.py:0049 UNNAMED no| NMic= 0 NMicF= 0. - parser_gaussian.py:0049 UNNAMED no| 4 tetrahedral angles replaced. - parser_gaussian.py:0049 UNNAMED no| Isotopes and Nuclear Properties: - parser_gaussian.py:0049 UNNAMED no| (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - parser_gaussian.py:0049 UNNAMED no| in nuclear magnetons) - parser_gaussian.py:0049 UNNAMED no| - parser_gaussian.py:0049 UNNAMED no| Atom 1 2 3 4 5 6 - parser_gaussian.py:0049 UNNAMED no| IAtWgt= 16 1 12 1 1 1 - parser_gaussian.py:0049 UNNAMED no| AtmWgt= 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 - parser_gaussian.py:0049 UNNAMED no| NucSpn= 0 1 0 1 1 1 - parser_gaussian.py:0049 UNNAMED no| AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - parser_gaussian.py:0049 UNNAMED no| NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - parser_gaussian.py:0049 UNNAMED no| NMagM= 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 - parser_gaussian.py:0049 UNNAMED no| AtZNuc= 8.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 - parser_gaussian.py:0049 UNNAMED no| Leave Link 101 at Wed Apr 24 20:08:31 2013, MaxMem= 33554432 cpu: 0.2 - parser_gaussian.py:0049 UNNAMED no| (Enter /mf/frisch/g09/l202.exe) - parser_gaussian.py:0056 geometry start| Input orientation:  - parser_gaussian.py:0056 geometry no| --------------------------------------------------------------------- - parser_gaussian.py:0056 geometry no| Center Atomic Atomic Coordinates (Angstroms) - parser_gaussian.py:0056 geometry no| Number Number Type X Y Z - parser_gaussian.py:0056 geometry no| --------------------------------------------------------------------- - parser_gaussian.py:0056 UNNAMED start| 1 8 0 0.000000 0.000000 0.000000 - parser_gaussian.py:0056 UNNAMED start| 2 1 0 0.000000 0.000000 0.960000 - parser_gaussian.py:0056 UNNAMED start| 3 6 0 1.348217 0.000000 -0.476667 - parser_gaussian.py:0056 UNNAMED start| 4 1 0 1.348217 0.000000 -1.566667 - parser_gaussian.py:0056 UNNAMED start| 5 1 0 1.862048 0.889981 -0.113333 - parser_gaussian.py:0056 UNNAMED start| 6 1 0 1.862048 -0.889981 -0.113333 - parser_gaussian.py:0056 UNNAMED no| --------------------------------------------------------------------- - parser_gaussian.py:0056 UNNAMED no| Distance matrix (angstroms): - parser_gaussian.py:0056 UNNAMED no| 1 2 3 4 5 - parser_gaussian.py:0056 UNNAMED no| 1 O 0.000000 - parser_gaussian.py:0056 UNNAMED no| 2 H 0.960000 0.000000 - parser_gaussian.py:0056 UNNAMED no| 3 C 1.430000 1.970203 0.000000 - parser_gaussian.py:0056 UNNAMED no| 4 H 2.066914 2.863867 1.090000 0.000000 - parser_gaussian.py:0056 UNNAMED no| 5 H 2.066914 2.326227 1.090000 1.779963 0.000000 - parser_gaussian.py:0056 UNNAMED no| 6 H 2.066914 2.326227 1.090000 1.779963 1.779963 - parser_gaussian.py:0056 UNNAMED no| 6 - parser_gaussian.py:0056 UNNAMED no| 6 H 0.000000 - parser_gaussian.py:0059 UNNAMED start| Stoichiometry CH4O - parser_gaussian.py:0059 UNNAMED no| Framework group CS[SG(CH2O),X(H2)] - parser_gaussian.py:0059 UNNAMED no| Deg. of freedom 8 - parser_gaussian.py:0059 UNNAMED no| Full point group CS NOp 2 - parser_gaussian.py:0059 UNNAMED no| Largest Abelian subgroup CS NOp 2 - parser_gaussian.py:0059 UNNAMED no| Largest concise Abelian subgroup CS NOp 2 - parser_gaussian.py:0059 UNNAMED no| Standard orientation: - parser_gaussian.py:0059 UNNAMED no| --------------------------------------------------------------------- - parser_gaussian.py:0059 UNNAMED no| Center Atomic Atomic Coordinates (Angstroms) - parser_gaussian.py:0059 UNNAMED no| Number Number Type X Y Z - parser_gaussian.py:0059 UNNAMED no| --------------------------------------------------------------------- - parser_gaussian.py:0059 UNNAMED no| 1 8 0 -0.050283 -0.757778 0.000000 - parser_gaussian.py:0059 UNNAMED no| 2 1 0 0.854814 -1.077778 0.000000 - parser_gaussian.py:0059 UNNAMED no| 3 6 0 -0.050283 0.672222 0.000000 - parser_gaussian.py:0059 UNNAMED no| 4 1 0 -1.077945 1.035556 0.000000 - parser_gaussian.py:0059 UNNAMED no| 5 1 0 0.463548 1.035556 0.889981 - parser_gaussian.py:0059 UNNAMED no| 6 1 0 0.463548 1.035556 -0.889981 - parser_gaussian.py:0059 UNNAMED no| --------------------------------------------------------------------- - parser_gaussian.py:0059 UNNAMED no| Rotational constants (GHZ): 128.2399015 24.6015268 23.7373947 - parser_gaussian.py:0059 UNNAMED no| Leave Link 202 at Wed Apr 24 20:08:31 2013, MaxMem= 33554432 cpu: 0.0 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l301.exe) - parser_gaussian.py:0059 UNNAMED no| Standard basis: 3-21G (6D, 7F) - parser_gaussian.py:0059 UNNAMED no| Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - parser_gaussian.py:0059 UNNAMED no| There are 20 symmetry adapted cartesian basis functions of A' symmetry. - parser_gaussian.py:0059 UNNAMED no| There are 6 symmetry adapted cartesian basis functions of A" symmetry. - parser_gaussian.py:0059 UNNAMED no| There are 20 symmetry adapted basis functions of A' symmetry. - parser_gaussian.py:0059 UNNAMED no| There are 6 symmetry adapted basis functions of A" symmetry. - parser_gaussian.py:0059 UNNAMED no| 26 basis functions, 42 primitive gaussians, 26 cartesian basis functions - parser_gaussian.py:0059 UNNAMED no| 9 alpha electrons 9 beta electrons - parser_gaussian.py:0059 UNNAMED no| nuclear repulsion energy 40.1988311633 Hartrees. - parser_gaussian.py:0059 UNNAMED no| IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 - parser_gaussian.py:0059 UNNAMED no| ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - parser_gaussian.py:0059 UNNAMED no| IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - parser_gaussian.py:0059 UNNAMED no| NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F - parser_gaussian.py:0059 UNNAMED no| Integral buffers will be 131072 words long. - parser_gaussian.py:0059 UNNAMED no| Raffenetti 1 integral format. - parser_gaussian.py:0059 UNNAMED no| Two-electron integral symmetry is turned on. - parser_gaussian.py:0059 UNNAMED no| Leave Link 301 at Wed Apr 24 20:08:31 2013, MaxMem= 33554432 cpu: 0.1 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l302.exe) - parser_gaussian.py:0059 UNNAMED no| NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - parser_gaussian.py:0059 UNNAMED no| NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - parser_gaussian.py:0059 UNNAMED no| One-electron integrals computed using PRISM. - parser_gaussian.py:0059 UNNAMED no| One-electron integral symmetry used in STVInt - parser_gaussian.py:0059 UNNAMED no| NBasis= 26 RedAO= T EigKep= 3.91D-02 NBF= 20 6 - parser_gaussian.py:0059 UNNAMED no| NBsUse= 26 1.00D-06 EigRej= -1.00D+00 NBFU= 20 6 - parser_gaussian.py:0059 UNNAMED no| Leave Link 302 at Wed Apr 24 20:08:32 2013, MaxMem= 33554432 cpu: 0.1 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l303.exe) - parser_gaussian.py:0059 UNNAMED no| DipDrv: MaxL=1. - parser_gaussian.py:0059 UNNAMED no| Leave Link 303 at Wed Apr 24 20:08:32 2013, MaxMem= 33554432 cpu: 0.0 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l401.exe) - parser_gaussian.py:0059 UNNAMED no| ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - parser_gaussian.py:0059 UNNAMED no| Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. - parser_gaussian.py:0059 UNNAMED no| HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - parser_gaussian.py:0059 UNNAMED no| ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - parser_gaussian.py:0059 UNNAMED no| FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - parser_gaussian.py:0059 UNNAMED no| NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - parser_gaussian.py:0059 UNNAMED no| wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - parser_gaussian.py:0059 UNNAMED no| NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - parser_gaussian.py:0059 UNNAMED no| Petite list used in FoFCou. - parser_gaussian.py:0059 UNNAMED no| Harris En= -114.568817072228 - parser_gaussian.py:0059 UNNAMED no| JPrj=0 DoOrth=F DoCkMO=F. - parser_gaussian.py:0059 UNNAMED no| Initial guess orbital symmetries: - parser_gaussian.py:0059 UNNAMED no| Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") - parser_gaussian.py:0059 UNNAMED no| Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') - parser_gaussian.py:0059 UNNAMED no| (A") (A') (A") (A') (A') (A') (A') - parser_gaussian.py:0059 UNNAMED no| The electronic state of the initial guess is 1-A'. - parser_gaussian.py:0059 UNNAMED no| Leave Link 401 at Wed Apr 24 20:08:32 2013, MaxMem= 33554432 cpu: 0.1 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l502.exe) - parser_gaussian.py:0059 UNNAMED no| Closed shell SCF: - parser_gaussian.py:0059 UNNAMED no| Using DIIS extrapolation, IDIIS= 1040. - parser_gaussian.py:0059 UNNAMED no| Integral symmetry usage will be decided dynamically. - parser_gaussian.py:0059 UNNAMED no| Keep R1 ints in memory in symmetry-blocked form, NReq=890336. - parser_gaussian.py:0059 UNNAMED no| IVT= 20986 IEndB= 20986 NGot= 33554432 MDV= 33498375 - parser_gaussian.py:0059 UNNAMED no| LenX= 33498375 LenY= 33497258 - parser_gaussian.py:0059 UNNAMED no| Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - parser_gaussian.py:0059 UNNAMED no| Requested convergence on MAX density matrix=1.00D-06. - parser_gaussian.py:0059 UNNAMED no| Requested convergence on energy=1.00D-06. - parser_gaussian.py:0059 UNNAMED no| No special actions if energy rises. - parser_gaussian.py:0059 UNNAMED no| FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - parser_gaussian.py:0059 UNNAMED no| NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - parser_gaussian.py:0059 UNNAMED no| wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - parser_gaussian.py:0059 UNNAMED no| NMat0= 1 NMatS0= 351 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - parser_gaussian.py:0059 UNNAMED no| Petite list used in FoFCou. - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 1 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.309036380068 - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 5.76D-02 at cycle 1 NSaved= 1. - parser_gaussian.py:0059 UNNAMED no| NSaved= 1 IEnMin= 1 EnMin= -114.309036380068 IErMin= 1 ErrMin= 5.76D-02 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 5.76D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-01 BMatP= 1.32D-01 - parser_gaussian.py:0059 UNNAMED no| IDIUse=3 WtCom= 4.24D-01 WtEn= 5.76D-01 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: 0.100D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff-En: 0.100D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: 0.100D+01 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.681 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| GapD= 0.681 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. - parser_gaussian.py:0059 UNNAMED no| RMSDP=1.18D-02 MaxDP=6.74D-02 OVMax= 8.45D-02 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 2 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.383966129652 Delta-E= -0.074929749584 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 2.84D-02 at cycle 2 NSaved= 2. - parser_gaussian.py:0059 UNNAMED no| NSaved= 2 IEnMin= 2 EnMin= -114.383966129652 IErMin= 2 ErrMin= 2.84D-02 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 2.84D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-02 BMatP= 1.32D-01 - parser_gaussian.py:0059 UNNAMED no| IDIUse=3 WtCom= 7.16D-01 WtEn= 2.84D-01 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: 0.237D+00 0.763D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-En: 0.000D+00 0.100D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: 0.170D+00 0.830D+00 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.713 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=4.01D-03 MaxDP=2.49D-02 DE=-7.49D-02 OVMax= 2.22D-02 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 3 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396116257297 Delta-E= -0.012150127645 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 6.24D-03 at cycle 3 NSaved= 3. - parser_gaussian.py:0059 UNNAMED no| NSaved= 3 IEnMin= 3 EnMin= -114.396116257297 IErMin= 3 ErrMin= 6.24D-03 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 6.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-04 BMatP= 1.97D-02 - parser_gaussian.py:0059 UNNAMED no| IDIUse=3 WtCom= 9.38D-01 WtEn= 6.24D-02 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: -0.151D-01 0.141D+00 0.875D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: -0.142D-01 0.132D+00 0.882D+00 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.693 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=7.68D-04 MaxDP=5.74D-03 DE=-1.22D-02 OVMax= 6.26D-03 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 4 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396717982642 Delta-E= -0.000601725344 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 1.29D-03 at cycle 4 NSaved= 4. - parser_gaussian.py:0059 UNNAMED no| NSaved= 4 IEnMin= 4 EnMin= -114.396717982642 IErMin= 4 ErrMin= 1.29D-03 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 1.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-05 BMatP= 8.87D-04 - parser_gaussian.py:0059 UNNAMED no| IDIUse=3 WtCom= 9.87D-01 WtEn= 1.29D-02 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: -0.767D-02 0.111D-01 0.221D+00 0.775D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: -0.757D-02 0.110D-01 0.218D+00 0.778D+00 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.695 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=1.72D-04 MaxDP=1.04D-03 DE=-6.02D-04 OVMax= 1.28D-03 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 5 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396746931188 Delta-E= -0.000028948547 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 2.35D-04 at cycle 5 NSaved= 5. - parser_gaussian.py:0059 UNNAMED no| NSaved= 5 IEnMin= 5 EnMin= -114.396746931188 IErMin= 5 ErrMin= 2.35D-04 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 2.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 3.72D-05 - parser_gaussian.py:0059 UNNAMED no| IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: 0.255D-02-0.144D-01-0.103D+00-0.135D+00 0.125D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: 0.254D-02-0.144D-01-0.103D+00-0.135D+00 0.125D+01 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.695 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=7.30D-05 MaxDP=3.57D-04 DE=-2.89D-05 OVMax= 5.04D-04 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 6 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396748964007 Delta-E= -0.000002032819 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 4.17D-05 at cycle 6 NSaved= 6. - parser_gaussian.py:0059 UNNAMED no| NSaved= 6 IEnMin= 6 EnMin= -114.396748964007 IErMin= 6 ErrMin= 4.17D-05 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 4.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-08 BMatP= 1.20D-06 - parser_gaussian.py:0059 UNNAMED no| IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: -0.633D-03 0.408D-02 0.283D-01 0.226D-01-0.368D+00 0.131D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: -0.633D-03 0.408D-02 0.283D-01 0.226D-01-0.368D+00 0.131D+01 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.695 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=1.06D-05 MaxDP=5.86D-05 DE=-2.03D-06 OVMax= 6.26D-05 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 7 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396748991047 Delta-E= -0.000000027040 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 3.17D-06 at cycle 7 NSaved= 7. - parser_gaussian.py:0059 UNNAMED no| NSaved= 7 IEnMin= 7 EnMin= -114.396748991047 IErMin= 7 ErrMin= 3.17D-06 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 3.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-10 BMatP= 1.36D-08 - parser_gaussian.py:0059 UNNAMED no| IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: 0.135D-03-0.894D-03-0.631D-02-0.439D-02 0.845D-01-0.375D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: 0.130D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: 0.135D-03-0.894D-03-0.631D-02-0.439D-02 0.845D-01-0.375D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff: 0.130D+01 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.695 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=1.57D-06 MaxDP=8.59D-06 DE=-2.70D-08 OVMax= 1.21D-05 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 8 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396748991572 Delta-E= -0.000000000525 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 4.88D-07 at cycle 8 NSaved= 8. - parser_gaussian.py:0059 UNNAMED no| NSaved= 8 IEnMin= 8 EnMin= -114.396748991572 IErMin= 8 ErrMin= 4.88D-07 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 4.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.61D-12 BMatP= 2.03D-10 - parser_gaussian.py:0059 UNNAMED no| IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: -0.201D-04 0.135D-03 0.964D-03 0.293D-03-0.126D-01 0.683D-01 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: -0.356D+00 0.130D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: -0.201D-04 0.135D-03 0.964D-03 0.293D-03-0.126D-01 0.683D-01 - parser_gaussian.py:0059 UNNAMED no| Coeff: -0.356D+00 0.130D+01 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.695 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=2.57D-07 MaxDP=1.07D-06 DE=-5.25D-10 OVMax= 2.52D-06 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 9 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396748991590 Delta-E= -0.000000000017 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 1.25D-07 at cycle 9 NSaved= 9. - parser_gaussian.py:0059 UNNAMED no| NSaved= 9 IEnMin= 9 EnMin= -114.396748991590 IErMin= 9 ErrMin= 1.25D-07 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-13 BMatP= 7.61D-12 - parser_gaussian.py:0059 UNNAMED no| IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: 0.531D-05-0.365D-04-0.260D-03-0.973D-05 0.331D-02-0.199D-01 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: 0.122D+00-0.596D+00 0.149D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: 0.531D-05-0.365D-04-0.260D-03-0.973D-05 0.331D-02-0.199D-01 - parser_gaussian.py:0059 UNNAMED no| Coeff: 0.122D+00-0.596D+00 0.149D+01 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.695 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=6.25D-08 MaxDP=5.39D-07 DE=-1.73D-11 OVMax= 7.11D-07 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 10 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396748991590 Delta-E= -0.000000000001 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 1.52D-08 at cycle 10 NSaved= 10. - parser_gaussian.py:0059 UNNAMED no| NSaved=10 IEnMin=10 EnMin= -114.396748991590 IErMin=10 ErrMin= 1.52D-08 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 1.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-15 BMatP= 2.65D-13 - parser_gaussian.py:0059 UNNAMED no| IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: -0.101D-05 0.694D-05 0.508D-04-0.115D-04-0.643D-03 0.431D-02 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: -0.288D-01 0.155D+00-0.495D+00 0.136D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: -0.101D-05 0.694D-05 0.508D-04-0.115D-04-0.643D-03 0.431D-02 - parser_gaussian.py:0059 UNNAMED no| Coeff: -0.288D-01 0.155D+00-0.495D+00 0.136D+01 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.695 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=8.39D-09 MaxDP=6.53D-08 DE=-8.81D-13 OVMax= 8.64D-08 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| SCF Done: E(RHF) = -114.396748992 A.U. after 10 cycles - parser_gaussian.py:0059 UNNAMED no| NFock= 10 Conv=0.84D-08 -V/T= 2.0026 - parser_gaussian.py:0059 UNNAMED no| KE= 1.140997501530D+02 PE=-3.499157053050D+02 EE= 8.122037499706D+01 - parser_gaussian.py:0059 UNNAMED no| Leave Link 502 at Wed Apr 24 20:08:32 2013, MaxMem= 33554432 cpu: 0.1 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l601.exe) - parser_gaussian.py:0059 UNNAMED no| Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| ********************************************************************** - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Population analysis using the SCF density. - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| ********************************************************************** - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Orbital symmetries: - parser_gaussian.py:0059 UNNAMED no| Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") - parser_gaussian.py:0059 UNNAMED no| Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') - parser_gaussian.py:0059 UNNAMED no| (A") (A') (A') (A") (A') (A') (A') - parser_gaussian.py:0059 UNNAMED no| The electronic state is 1-A'. - parser_gaussian.py:0059 UNNAMED no| Alpha occ. eigenvalues -- -20.43245 -11.21389 -1.33982 -0.92345 -0.66884 - parser_gaussian.py:0059 UNNAMED no| Alpha occ. eigenvalues -- -0.61671 -0.58285 -0.47795 -0.43163 - parser_gaussian.py:0059 UNNAMED no| Alpha virt. eigenvalues -- 0.26338 0.31625 0.34844 0.35134 0.42610 - parser_gaussian.py:0059 UNNAMED no| Alpha virt. eigenvalues -- 0.95292 0.96460 0.96971 1.24569 1.29781 - parser_gaussian.py:0059 UNNAMED no| Alpha virt. eigenvalues -- 1.31567 1.36267 1.87928 1.88085 1.98004 - parser_gaussian.py:0059 UNNAMED no| Alpha virt. eigenvalues -- 2.14734 3.34419 - parser_gaussian.py:0059 UNNAMED no| Condensed to atoms (all electrons): - parser_gaussian.py:0059 UNNAMED no| 1 2 3 4 5 6 - parser_gaussian.py:0059 UNNAMED no| 1 O 8.286163 0.269799 0.225875 -0.025768 -0.036490 -0.036490 - parser_gaussian.py:0059 UNNAMED no| 2 H 0.269799 0.407528 -0.050058 0.004422 -0.003083 -0.003083 - parser_gaussian.py:0059 UNNAMED no| 3 C 0.225875 -0.050058 5.001248 0.371574 0.355156 0.355156 - parser_gaussian.py:0059 UNNAMED no| 4 H -0.025768 0.004422 0.371574 0.499730 -0.032717 -0.032717 - parser_gaussian.py:0059 UNNAMED no| 5 H -0.036490 -0.003083 0.355156 -0.032717 0.582797 -0.041707 - parser_gaussian.py:0059 UNNAMED no| 6 H -0.036490 -0.003083 0.355156 -0.032717 -0.041707 0.582797 - parser_gaussian.py:0059 UNNAMED no| Mulliken charges: - parser_gaussian.py:0059 UNNAMED no| 1 - parser_gaussian.py:0059 UNNAMED no| 1 O -0.683087 - parser_gaussian.py:0059 UNNAMED no| 2 H 0.374476 - parser_gaussian.py:0059 UNNAMED no| 3 C -0.258951 - parser_gaussian.py:0059 UNNAMED no| 4 H 0.215476 - parser_gaussian.py:0059 UNNAMED no| 5 H 0.176043 - parser_gaussian.py:0059 UNNAMED no| 6 H 0.176043 - parser_gaussian.py:0059 UNNAMED no| Sum of Mulliken charges = 0.00000 - parser_gaussian.py:0059 UNNAMED no| Mulliken charges with hydrogens summed into heavy atoms: - parser_gaussian.py:0059 UNNAMED no| 1 - parser_gaussian.py:0059 UNNAMED no| 1 O -0.308611 - parser_gaussian.py:0059 UNNAMED no| 3 C 0.308611 - parser_gaussian.py:0059 UNNAMED no| Electronic spatial extent (au): = 84.1384 - parser_gaussian.py:0059 UNNAMED no| Charge= 0.0000 electrons - parser_gaussian.py:0059 UNNAMED no| Dipole moment (field-independent basis, Debye): - parser_gaussian.py:0059 UNNAMED no| X= 1.6873 Y= 1.3163 Z= 0.0000 Tot= 2.1400 - parser_gaussian.py:0059 UNNAMED no| Quadrupole moment (field-independent basis, Debye-Ang): - parser_gaussian.py:0059 UNNAMED no| XX= -11.5600 YY= -13.0635 ZZ= -13.4915 - parser_gaussian.py:0059 UNNAMED no| XY= -2.4496 XZ= 0.0000 YZ= 0.0000 - parser_gaussian.py:0059 UNNAMED no| Traceless Quadrupole moment (field-independent basis, Debye-Ang): - parser_gaussian.py:0059 UNNAMED no| XX= 1.1450 YY= -0.3585 ZZ= -0.7865 - parser_gaussian.py:0059 UNNAMED no| XY= -2.4496 XZ= 0.0000 YZ= 0.0000 - parser_gaussian.py:0059 UNNAMED no| Octapole moment (field-independent basis, Debye-Ang**2): - parser_gaussian.py:0059 UNNAMED no| XXX= 1.0868 YYY= -3.8959 ZZZ= 0.0000 XYY= 2.2664 - parser_gaussian.py:0059 UNNAMED no| XXY= -2.1978 XXZ= 0.0000 XZZ= 0.6691 YZZ= -0.7702 - parser_gaussian.py:0059 UNNAMED no| YYZ= 0.0000 XYZ= 0.0000 - parser_gaussian.py:0059 UNNAMED no| Hexadecapole moment (field-independent basis, Debye-Ang**3): - parser_gaussian.py:0059 UNNAMED no| XXXX= -17.5557 YYYY= -59.6964 ZZZZ= -17.8826 XXXY= -1.0941 - parser_gaussian.py:0059 UNNAMED no| XXXZ= 0.0000 YYYX= -1.5256 YYYZ= 0.0000 ZZZX= 0.0000 - parser_gaussian.py:0059 UNNAMED no| ZZZY= 0.0000 XXYY= -11.3577 XXZZ= -6.2306 YYZZ= -13.1779 - parser_gaussian.py:0059 UNNAMED no| XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.8534 - parser_gaussian.py:0059 UNNAMED no| N-N= 4.019883116335D+01 E-N=-3.499157053808D+02 KE= 1.140997501530D+02 - parser_gaussian.py:0059 UNNAMED no| Symmetry A' KE= 1.074732867576D+02 - parser_gaussian.py:0059 UNNAMED no| Symmetry A" KE= 6.626463395432D+00 - parser_gaussian.py:0059 UNNAMED no| No NMR shielding tensors so no spin-rotation constants. - parser_gaussian.py:0059 UNNAMED no| Leave Link 601 at Wed Apr 24 20:08:32 2013, MaxMem= 33554432 cpu: 0.1 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l602.exe) - parser_gaussian.py:0059 UNNAMED no| FitSet: NAtFit= 6 NAtPot= 6 NAtFrz= 0 MDM= 28 TotChg= 0.00000 - parser_gaussian.py:0059 UNNAMED no| Merz-Kollman atomic radii used. - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| ********************************************************************** - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Electrostatic Properties Using The SCF Density - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| ********************************************************************** - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Atomic Center 1 is at -0.050283 -0.757778 0.000000 - parser_gaussian.py:0059 UNNAMED no| Atomic Center 2 is at 0.854814 -1.077778 0.000000 - parser_gaussian.py:0059 UNNAMED no| Atomic Center 3 is at -0.050283 0.672222 0.000000 - parser_gaussian.py:0059 UNNAMED no| Atomic Center 4 is at -1.077945 1.035556 0.000000 - parser_gaussian.py:0059 UNNAMED no| Atomic Center 5 is at 0.463548 1.035556 0.889981 - parser_gaussian.py:0059 UNNAMED no| Atomic Center 6 is at 0.463548 1.035556 -0.889981 - parser_gaussian.py:0059 UNNAMED no| 426 points will be used for fitting atomic charges - parser_gaussian.py:0059 UNNAMED no| Fitting point charges and point dipoles to eletrostatic potential - parser_gaussian.py:0059 UNNAMED no| The dipole moment will be constrained to the correct value - parser_gaussian.py:0059 UNNAMED no| Charges from ESP fit, RMS= 0.00052 RRMS= 0.02789: - parser_gaussian.py:0059 UNNAMED no| ESP charges Point Dipoles (au): - parser_gaussian.py:0059 UNNAMED no| 1 2 3 4 - parser_gaussian.py:0059 UNNAMED no| 1 O -1.012553 -0.188014 0.088301 0.000000 - parser_gaussian.py:0059 UNNAMED no| 2 H 0.666420 -0.166012 0.071289 0.000000 - parser_gaussian.py:0059 UNNAMED no| 3 C 1.122571 -0.126326 0.183475 0.000000 - parser_gaussian.py:0059 UNNAMED no| 4 H -0.276392 -0.280910 0.066430 0.000000 - parser_gaussian.py:0059 UNNAMED no| 5 H -0.250023 0.117019 0.054551 0.191614 - parser_gaussian.py:0059 UNNAMED no| 6 H -0.250023 0.117019 0.054551 -0.191614 - parser_gaussian.py:0059 UNNAMED no| Tot 0.000000 -0.527223 0.518597 0.000000 - parser_gaussian.py:0059 UNNAMED no| ESP charges with hydrogens summed into heavy atoms: - parser_gaussian.py:0059 UNNAMED no| 1 - parser_gaussian.py:0059 UNNAMED no| 1 O -0.346134 - parser_gaussian.py:0059 UNNAMED no| 3 C 0.346134 - parser_gaussian.py:0059 UNNAMED no| Charge= 0.00000 Dipole= 3.0273 -0.0019 0.0000 Tot= 3.0273 - parser_gaussian.py:0059 UNNAMED no| ----------------------------------------------------------------- - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Electrostatic Properties (Atomic Units) - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| ----------------------------------------------------------------- - parser_gaussian.py:0059 UNNAMED no| Center Electric -------- Electric Field -------- - parser_gaussian.py:0059 UNNAMED no| Potential X Y Z - parser_gaussian.py:0059 UNNAMED no| ----------------------------------------------------------------- - parser_gaussian.py:0059 UNNAMED no| 1 Atom -22.212822 - parser_gaussian.py:0059 UNNAMED no| 2 Atom -0.992056 - parser_gaussian.py:0059 UNNAMED no| 3 Atom -14.586733 - parser_gaussian.py:0059 UNNAMED no| 4 Atom -1.096839 - parser_gaussian.py:0059 UNNAMED no| 5 Atom -1.103084 - parser_gaussian.py:0059 UNNAMED no| 6 Atom -1.103084 - parser_gaussian.py:0059 UNNAMED no| ----------------------------------------------------------------- - parser_gaussian.py:0059 UNNAMED no| Leave Link 602 at Wed Apr 24 20:08:32 2013, MaxMem= 33554432 cpu: 0.0 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l9999.exe) - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Test job not archived. - parser_gaussian.py:0059 UNNAMED no| 1\1\GINC-ALTUV\SP\RHF\3-21G\C1H4O1\FRISCH\24-Apr-2013\0\\#p rhf/3-21g - parser_gaussian.py:0059 UNNAMED no| pop=(mk,atomdipole) test geom=modela\\Gaussian Test Job 200 (Part 3): - parser_gaussian.py:0059 UNNAMED no| Methanol charges via electrostatic potential fit with dipole constrain - parser_gaussian.py:0059 UNNAMED no| t\\0,1\O\H,1,0.96\C,1,1.43,2,109.47122063\H,3,1.09,1,109.47122063,2,18 - parser_gaussian.py:0059 UNNAMED no| 0.,0\H,3,1.09,1,109.47122063,2,-60.,0\H,3,1.09,1,109.47122063,2,60.,0\ - parser_gaussian.py:0059 UNNAMED no| \Version=ES64L-G09RevD.01\State=1-A'\HF=-114.396749\RMSD=8.389e-09\Dip - parser_gaussian.py:0059 UNNAMED no| ole=0.7095186,0.,0.453236\Quadrupole=-1.2870475,-0.584731,1.8717785,0. - parser_gaussian.py:0059 UNNAMED no| ,-1.0652141,0.\PG=CS [SG(C1H2O1),X(H2)]\\@ - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| AN OPTIMIST IS A GUY - parser_gaussian.py:0059 UNNAMED no| THAT HAS NEVER HAD - parser_gaussian.py:0059 UNNAMED no| MUCH EXPERIENCE - parser_gaussian.py:0059 UNNAMED no| (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) - parser_gaussian.py:0059 UNNAMED no| Job cpu time: 0 days 0 hours 0 minutes 1.2 seconds. - parser_gaussian.py:0059 UNNAMED no| File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 - parser_gaussian.py:0059 UNNAMED no| Normal termination of Gaussian 09 at Wed Apr 24 20:08:32 2013. - parser_gaussian.py:0059 UNNAMED no| Initial command: - parser_gaussian.py:0059 UNNAMED no| /mf/frisch/g09/l1.exe "/altuv/s0/scratch/Gau-34175.inp" -scrdir="/altuv/s0/scratch/" - parser_gaussian.py:0059 UNNAMED no| Default CPUs for threads: 0 - parser_gaussian.py:0059 newRun start| Entering Link 1 = /mf/frisch/g09/l1.exe PID= 34203. - parser_gaussian.py:0028 header start| Entering Link 1 = /mf/frisch/g09/l1.exe PID= 34203. - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, - parser_gaussian.py:0028 header no| Gaussian, Inc. All Rights Reserved. - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| This is part of the Gaussian(R) 09 program. It is based on - parser_gaussian.py:0028 header no| the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), - parser_gaussian.py:0028 header no| the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), - parser_gaussian.py:0028 header no| the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), - parser_gaussian.py:0028 header no| the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), - parser_gaussian.py:0028 header no| the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), - parser_gaussian.py:0028 header no| the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), - parser_gaussian.py:0028 header no| the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon - parser_gaussian.py:0028 header no| University), and the Gaussian 82(TM) system (copyright 1983, - parser_gaussian.py:0028 header no| Carnegie Mellon University). Gaussian is a federally registered - parser_gaussian.py:0028 header no| trademark of Gaussian, Inc. - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| This software contains proprietary and confidential information, - parser_gaussian.py:0028 header no| including trade secrets, belonging to Gaussian, Inc. - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| This software is provided under written license and may be - parser_gaussian.py:0028 header no| used, copied, transmitted, or stored only in accord with that - parser_gaussian.py:0028 header no| written license. - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| The following legend is applicable only to US Government - parser_gaussian.py:0028 header no| contracts under FAR: - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| RESTRICTED RIGHTS LEGEND - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| Use, reproduction and disclosure by the US Government is - parser_gaussian.py:0028 header no| subject to restrictions as set forth in subparagraphs (a) - parser_gaussian.py:0028 header no| and (c) of the Commercial Computer Software - Restricted - parser_gaussian.py:0028 header no| Rights clause in FAR 52.227-19. - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| Gaussian, Inc. - parser_gaussian.py:0028 header no| 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| --------------------------------------------------------------- - parser_gaussian.py:0028 header no| Warning -- This program may not be used in any manner that - parser_gaussian.py:0028 header no| competes with the business of Gaussian, Inc. or will provide - parser_gaussian.py:0028 header no| assistance to any competitor of Gaussian, Inc. The licensee - parser_gaussian.py:0028 header no| of this program is prohibited from giving any competitor of - parser_gaussian.py:0028 header no| Gaussian, Inc. access to this program. By using this program, - parser_gaussian.py:0028 header no| the user acknowledges that Gaussian, Inc. is engaged in the - parser_gaussian.py:0028 header no| business of creating and licensing software in the field of - parser_gaussian.py:0028 header no| computational chemistry and represents and warrants to the - parser_gaussian.py:0028 header no| licensee that it is not a competitor of Gaussian, Inc. and that - parser_gaussian.py:0028 header no| it will not use this program in any manner prohibited above. - parser_gaussian.py:0028 header no| --------------------------------------------------------------- - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| - parser_gaussian.py:0025 UNNAMED start| Cite this work as: - parser_gaussian.py:0026 UNNAMED start| Gaussian 09, Revision D.01, - parser_gaussian.py:0026 UNNAMED no| M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, - parser_gaussian.py:0026 UNNAMED no| M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, - parser_gaussian.py:0026 UNNAMED no| G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, - parser_gaussian.py:0026 UNNAMED no| A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, - parser_gaussian.py:0026 UNNAMED no| M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, - parser_gaussian.py:0026 UNNAMED no| Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., - parser_gaussian.py:0026 UNNAMED no| J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, - parser_gaussian.py:0026 UNNAMED no| K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, - parser_gaussian.py:0026 UNNAMED no| K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, - parser_gaussian.py:0026 UNNAMED no| M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, - parser_gaussian.py:0026 UNNAMED no| V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, - parser_gaussian.py:0026 UNNAMED no| O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, - parser_gaussian.py:0026 UNNAMED no| R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, - parser_gaussian.py:0026 UNNAMED no| P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, - parser_gaussian.py:0026 UNNAMED no| O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, - parser_gaussian.py:0026 UNNAMED no| and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. - parser_gaussian.py:0026 UNNAMED no| - parser_gaussian.py:0027 UNNAMED start| ****************************************** - parser_gaussian.py:0028 UNNAMED start| Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 - parser_gaussian.py:0028 UNNAMED no| 24-Apr-2013 - parser_gaussian.py:0028 UNNAMED no| ****************************************** - parser_gaussian.py:0028 UNNAMED no| SetSPE: set environment variable "MP_BIND" = "yes" - parser_gaussian.py:0028 UNNAMED no| SetSPE: set environment variable "MP_BLIST" = "0" - parser_gaussian.py:0028 UNNAMED no| --------------------------------------- - parser_gaussian.py:0028 UNNAMED no| #p rhf/3-21g test geom=modela pop=chelp - parser_gaussian.py:0028 UNNAMED no| --------------------------------------- - parser_gaussian.py:0028 UNNAMED no| 1/29=4,38=1/1; - parser_gaussian.py:0028 UNNAMED no| 2/12=2,17=6,18=5,40=1/2; - parser_gaussian.py:0028 UNNAMED no| 3/5=5,11=1,16=1,25=1,30=1,116=1/1,2,3; - parser_gaussian.py:0028 UNNAMED no| 4//1; - parser_gaussian.py:0028 UNNAMED no| 5/5=2,38=5/2; - parser_gaussian.py:0028 UNNAMED no| 6/7=2,8=2,9=2,10=2,15=8,20=2,28=1/1,2; - parser_gaussian.py:0028 UNNAMED no| 99/5=1,9=1/99; - parser_gaussian.py:0028 UNNAMED no| Leave Link 1 at Wed Apr 24 20:08:32 2013, MaxMem= 0 cpu: 0.0 - parser_gaussian.py:0028 UNNAMED no| (Enter /mf/frisch/g09/l101.exe) - parser_gaussian.py:0028 UNNAMED no| ---------------------------------------------------------------------- - parser_gaussian.py:0028 UNNAMED no| Gaussian Test Job 200 (Part 4): Methanol charges via electrostatic pot - parser_gaussian.py:0028 UNNAMED no| ential fit with Chirlian-Francl grid - parser_gaussian.py:0028 UNNAMED no| ---------------------------------------------------------------------- - parser_gaussian.py:0049 ge_multiplicity start| Charge = 0 Multiplicity = 1 - parser_gaussian.py:0046 UNNAMED start| Charge = 0 Multiplicity = 1 - parser_gaussian.py:0046 UNNAMED no| Model A used to generate z-matrix: - parser_gaussian.py:0046 UNNAMED no| Short formula matrix: - parser_gaussian.py:0046 UNNAMED no| Atom Symbol Geom Angle Array F - parser_gaussian.py:0046 UNNAMED no| 1 O Bent 2 3 0 0 - parser_gaussian.py:0046 UNNAMED no| 2 H 1 0 0 0 - parser_gaussian.py:0046 UNNAMED no| 3 C Tetr 1 4 5 6 - parser_gaussian.py:0046 UNNAMED no| 4 H 3 0 0 0 - parser_gaussian.py:0046 UNNAMED no| 5 H 3 0 0 0 - parser_gaussian.py:0046 UNNAMED no| 6 H 3 0 0 0 - parser_gaussian.py:0046 UNNAMED no| Generated Z-Matrix: - parser_gaussian.py:0048 UNNAMED start| O - parser_gaussian.py:0048 UNNAMED no| H,1,R2 - parser_gaussian.py:0048 UNNAMED no| C,1,R3,2,A3 - parser_gaussian.py:0048 UNNAMED no| H,3,R4,1,A4,2,180.,0 - parser_gaussian.py:0048 UNNAMED no| H,3,R5,1,A5,2,D5,0 - parser_gaussian.py:0048 UNNAMED no| H,3,R5,1,A5,2,-D5,0 - parser_gaussian.py:0049 UNNAMED start| Variables: - parser_gaussian.py:0049 UNNAMED no| R2=0.96 - parser_gaussian.py:0049 UNNAMED no| R3=1.43 - parser_gaussian.py:0049 UNNAMED no| R4=1.09 - parser_gaussian.py:0049 UNNAMED no| R5=1.09 - parser_gaussian.py:0049 UNNAMED no| A3=109.47122063 - parser_gaussian.py:0049 UNNAMED no| A4=109.47122063 - parser_gaussian.py:0049 UNNAMED no| A5=109.47122063 - parser_gaussian.py:0049 UNNAMED no| D5=-60. - parser_gaussian.py:0049 UNNAMED no| 4 tetrahedral angles replaced. - parser_gaussian.py:0049 UNNAMED no| NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 - parser_gaussian.py:0049 UNNAMED no| NMic= 0 NMicF= 0. - parser_gaussian.py:0049 UNNAMED no| 4 tetrahedral angles replaced. - parser_gaussian.py:0049 UNNAMED no| Isotopes and Nuclear Properties: - parser_gaussian.py:0049 UNNAMED no| (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - parser_gaussian.py:0049 UNNAMED no| in nuclear magnetons) - parser_gaussian.py:0049 UNNAMED no| - parser_gaussian.py:0049 UNNAMED no| Atom 1 2 3 4 5 6 - parser_gaussian.py:0049 UNNAMED no| IAtWgt= 16 1 12 1 1 1 - parser_gaussian.py:0049 UNNAMED no| AtmWgt= 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 - parser_gaussian.py:0049 UNNAMED no| NucSpn= 0 1 0 1 1 1 - parser_gaussian.py:0049 UNNAMED no| AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - parser_gaussian.py:0049 UNNAMED no| NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - parser_gaussian.py:0049 UNNAMED no| NMagM= 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 - parser_gaussian.py:0049 UNNAMED no| AtZNuc= 8.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 - parser_gaussian.py:0049 UNNAMED no| Leave Link 101 at Wed Apr 24 20:08:33 2013, MaxMem= 33554432 cpu: 0.2 - parser_gaussian.py:0049 UNNAMED no| (Enter /mf/frisch/g09/l202.exe) - parser_gaussian.py:0056 geometry start| Input orientation:  - parser_gaussian.py:0056 geometry no| --------------------------------------------------------------------- - parser_gaussian.py:0056 geometry no| Center Atomic Atomic Coordinates (Angstroms) - parser_gaussian.py:0056 geometry no| Number Number Type X Y Z - parser_gaussian.py:0056 geometry no| --------------------------------------------------------------------- - parser_gaussian.py:0056 UNNAMED start| 1 8 0 0.000000 0.000000 0.000000 - parser_gaussian.py:0056 UNNAMED start| 2 1 0 0.000000 0.000000 0.960000 - parser_gaussian.py:0056 UNNAMED start| 3 6 0 1.348217 0.000000 -0.476667 - parser_gaussian.py:0056 UNNAMED start| 4 1 0 1.348217 0.000000 -1.566667 - parser_gaussian.py:0056 UNNAMED start| 5 1 0 1.862048 0.889981 -0.113333 - parser_gaussian.py:0056 UNNAMED start| 6 1 0 1.862048 -0.889981 -0.113333 - parser_gaussian.py:0056 UNNAMED no| --------------------------------------------------------------------- - parser_gaussian.py:0056 UNNAMED no| Distance matrix (angstroms): - parser_gaussian.py:0056 UNNAMED no| 1 2 3 4 5 - parser_gaussian.py:0056 UNNAMED no| 1 O 0.000000 - parser_gaussian.py:0056 UNNAMED no| 2 H 0.960000 0.000000 - parser_gaussian.py:0056 UNNAMED no| 3 C 1.430000 1.970203 0.000000 - parser_gaussian.py:0056 UNNAMED no| 4 H 2.066914 2.863867 1.090000 0.000000 - parser_gaussian.py:0056 UNNAMED no| 5 H 2.066914 2.326227 1.090000 1.779963 0.000000 - parser_gaussian.py:0056 UNNAMED no| 6 H 2.066914 2.326227 1.090000 1.779963 1.779963 - parser_gaussian.py:0056 UNNAMED no| 6 - parser_gaussian.py:0056 UNNAMED no| 6 H 0.000000 - parser_gaussian.py:0059 UNNAMED start| Stoichiometry CH4O - parser_gaussian.py:0059 UNNAMED no| Framework group CS[SG(CH2O),X(H2)] - parser_gaussian.py:0059 UNNAMED no| Deg. of freedom 8 - parser_gaussian.py:0059 UNNAMED no| Full point group CS NOp 2 - parser_gaussian.py:0059 UNNAMED no| Largest Abelian subgroup CS NOp 2 - parser_gaussian.py:0059 UNNAMED no| Largest concise Abelian subgroup CS NOp 2 - parser_gaussian.py:0059 UNNAMED no| Standard orientation: - parser_gaussian.py:0059 UNNAMED no| --------------------------------------------------------------------- - parser_gaussian.py:0059 UNNAMED no| Center Atomic Atomic Coordinates (Angstroms) - parser_gaussian.py:0059 UNNAMED no| Number Number Type X Y Z - parser_gaussian.py:0059 UNNAMED no| --------------------------------------------------------------------- - parser_gaussian.py:0059 UNNAMED no| 1 8 0 -0.050283 -0.757778 0.000000 - parser_gaussian.py:0059 UNNAMED no| 2 1 0 0.854814 -1.077778 0.000000 - parser_gaussian.py:0059 UNNAMED no| 3 6 0 -0.050283 0.672222 0.000000 - parser_gaussian.py:0059 UNNAMED no| 4 1 0 -1.077945 1.035556 0.000000 - parser_gaussian.py:0059 UNNAMED no| 5 1 0 0.463548 1.035556 0.889981 - parser_gaussian.py:0059 UNNAMED no| 6 1 0 0.463548 1.035556 -0.889981 - parser_gaussian.py:0059 UNNAMED no| --------------------------------------------------------------------- - parser_gaussian.py:0059 UNNAMED no| Rotational constants (GHZ): 128.2399015 24.6015268 23.7373947 - parser_gaussian.py:0059 UNNAMED no| Leave Link 202 at Wed Apr 24 20:08:33 2013, MaxMem= 33554432 cpu: 0.0 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l301.exe) - parser_gaussian.py:0059 UNNAMED no| Standard basis: 3-21G (6D, 7F) - parser_gaussian.py:0059 UNNAMED no| Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - parser_gaussian.py:0059 UNNAMED no| There are 20 symmetry adapted cartesian basis functions of A' symmetry. - parser_gaussian.py:0059 UNNAMED no| There are 6 symmetry adapted cartesian basis functions of A" symmetry. - parser_gaussian.py:0059 UNNAMED no| There are 20 symmetry adapted basis functions of A' symmetry. - parser_gaussian.py:0059 UNNAMED no| There are 6 symmetry adapted basis functions of A" symmetry. - parser_gaussian.py:0059 UNNAMED no| 26 basis functions, 42 primitive gaussians, 26 cartesian basis functions - parser_gaussian.py:0059 UNNAMED no| 9 alpha electrons 9 beta electrons - parser_gaussian.py:0059 UNNAMED no| nuclear repulsion energy 40.1988311633 Hartrees. - parser_gaussian.py:0059 UNNAMED no| IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 - parser_gaussian.py:0059 UNNAMED no| ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - parser_gaussian.py:0059 UNNAMED no| IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - parser_gaussian.py:0059 UNNAMED no| NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F - parser_gaussian.py:0059 UNNAMED no| Integral buffers will be 131072 words long. - parser_gaussian.py:0059 UNNAMED no| Raffenetti 1 integral format. - parser_gaussian.py:0059 UNNAMED no| Two-electron integral symmetry is turned on. - parser_gaussian.py:0059 UNNAMED no| Leave Link 301 at Wed Apr 24 20:08:33 2013, MaxMem= 33554432 cpu: 0.1 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l302.exe) - parser_gaussian.py:0059 UNNAMED no| NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - parser_gaussian.py:0059 UNNAMED no| NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - parser_gaussian.py:0059 UNNAMED no| One-electron integrals computed using PRISM. - parser_gaussian.py:0059 UNNAMED no| One-electron integral symmetry used in STVInt - parser_gaussian.py:0059 UNNAMED no| NBasis= 26 RedAO= T EigKep= 3.91D-02 NBF= 20 6 - parser_gaussian.py:0059 UNNAMED no| NBsUse= 26 1.00D-06 EigRej= -1.00D+00 NBFU= 20 6 - parser_gaussian.py:0059 UNNAMED no| Leave Link 302 at Wed Apr 24 20:08:33 2013, MaxMem= 33554432 cpu: 0.1 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l303.exe) - parser_gaussian.py:0059 UNNAMED no| DipDrv: MaxL=1. - parser_gaussian.py:0059 UNNAMED no| Leave Link 303 at Wed Apr 24 20:08:33 2013, MaxMem= 33554432 cpu: 0.0 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l401.exe) - parser_gaussian.py:0059 UNNAMED no| ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - parser_gaussian.py:0059 UNNAMED no| Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. - parser_gaussian.py:0059 UNNAMED no| HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - parser_gaussian.py:0059 UNNAMED no| ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - parser_gaussian.py:0059 UNNAMED no| FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - parser_gaussian.py:0059 UNNAMED no| NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - parser_gaussian.py:0059 UNNAMED no| wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - parser_gaussian.py:0059 UNNAMED no| NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - parser_gaussian.py:0059 UNNAMED no| Petite list used in FoFCou. - parser_gaussian.py:0059 UNNAMED no| Harris En= -114.568817072228 - parser_gaussian.py:0059 UNNAMED no| JPrj=0 DoOrth=F DoCkMO=F. - parser_gaussian.py:0059 UNNAMED no| Initial guess orbital symmetries: - parser_gaussian.py:0059 UNNAMED no| Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") - parser_gaussian.py:0059 UNNAMED no| Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') - parser_gaussian.py:0059 UNNAMED no| (A") (A') (A") (A') (A') (A') (A') - parser_gaussian.py:0059 UNNAMED no| The electronic state of the initial guess is 1-A'. - parser_gaussian.py:0059 UNNAMED no| Leave Link 401 at Wed Apr 24 20:08:33 2013, MaxMem= 33554432 cpu: 0.2 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l502.exe) - parser_gaussian.py:0059 UNNAMED no| Closed shell SCF: - parser_gaussian.py:0059 UNNAMED no| Using DIIS extrapolation, IDIIS= 1040. - parser_gaussian.py:0059 UNNAMED no| Integral symmetry usage will be decided dynamically. - parser_gaussian.py:0059 UNNAMED no| Keep R1 ints in memory in symmetry-blocked form, NReq=890336. - parser_gaussian.py:0059 UNNAMED no| IVT= 20986 IEndB= 20986 NGot= 33554432 MDV= 33498375 - parser_gaussian.py:0059 UNNAMED no| LenX= 33498375 LenY= 33497258 - parser_gaussian.py:0059 UNNAMED no| Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - parser_gaussian.py:0059 UNNAMED no| Requested convergence on MAX density matrix=1.00D-06. - parser_gaussian.py:0059 UNNAMED no| Requested convergence on energy=1.00D-06. - parser_gaussian.py:0059 UNNAMED no| No special actions if energy rises. - parser_gaussian.py:0059 UNNAMED no| FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - parser_gaussian.py:0059 UNNAMED no| NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - parser_gaussian.py:0059 UNNAMED no| wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - parser_gaussian.py:0059 UNNAMED no| NMat0= 1 NMatS0= 351 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - parser_gaussian.py:0059 UNNAMED no| Petite list used in FoFCou. - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 1 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.309036380068 - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 5.76D-02 at cycle 1 NSaved= 1. - parser_gaussian.py:0059 UNNAMED no| NSaved= 1 IEnMin= 1 EnMin= -114.309036380068 IErMin= 1 ErrMin= 5.76D-02 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 5.76D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-01 BMatP= 1.32D-01 - parser_gaussian.py:0059 UNNAMED no| IDIUse=3 WtCom= 4.24D-01 WtEn= 5.76D-01 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: 0.100D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff-En: 0.100D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: 0.100D+01 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.681 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| GapD= 0.681 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. - parser_gaussian.py:0059 UNNAMED no| RMSDP=1.18D-02 MaxDP=6.74D-02 OVMax= 8.45D-02 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 2 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.383966129652 Delta-E= -0.074929749584 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 2.84D-02 at cycle 2 NSaved= 2. - parser_gaussian.py:0059 UNNAMED no| NSaved= 2 IEnMin= 2 EnMin= -114.383966129652 IErMin= 2 ErrMin= 2.84D-02 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 2.84D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-02 BMatP= 1.32D-01 - parser_gaussian.py:0059 UNNAMED no| IDIUse=3 WtCom= 7.16D-01 WtEn= 2.84D-01 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: 0.237D+00 0.763D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-En: 0.000D+00 0.100D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: 0.170D+00 0.830D+00 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.713 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=4.01D-03 MaxDP=2.49D-02 DE=-7.49D-02 OVMax= 2.22D-02 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 3 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396116257297 Delta-E= -0.012150127645 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 6.24D-03 at cycle 3 NSaved= 3. - parser_gaussian.py:0059 UNNAMED no| NSaved= 3 IEnMin= 3 EnMin= -114.396116257297 IErMin= 3 ErrMin= 6.24D-03 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 6.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-04 BMatP= 1.97D-02 - parser_gaussian.py:0059 UNNAMED no| IDIUse=3 WtCom= 9.38D-01 WtEn= 6.24D-02 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: -0.151D-01 0.141D+00 0.875D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: -0.142D-01 0.132D+00 0.882D+00 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.693 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=7.68D-04 MaxDP=5.74D-03 DE=-1.22D-02 OVMax= 6.26D-03 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 4 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396717982642 Delta-E= -0.000601725344 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 1.29D-03 at cycle 4 NSaved= 4. - parser_gaussian.py:0059 UNNAMED no| NSaved= 4 IEnMin= 4 EnMin= -114.396717982642 IErMin= 4 ErrMin= 1.29D-03 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 1.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-05 BMatP= 8.87D-04 - parser_gaussian.py:0059 UNNAMED no| IDIUse=3 WtCom= 9.87D-01 WtEn= 1.29D-02 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: -0.767D-02 0.111D-01 0.221D+00 0.775D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: -0.757D-02 0.110D-01 0.218D+00 0.778D+00 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.695 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=1.72D-04 MaxDP=1.04D-03 DE=-6.02D-04 OVMax= 1.28D-03 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 5 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396746931188 Delta-E= -0.000028948547 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 2.35D-04 at cycle 5 NSaved= 5. - parser_gaussian.py:0059 UNNAMED no| NSaved= 5 IEnMin= 5 EnMin= -114.396746931188 IErMin= 5 ErrMin= 2.35D-04 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 2.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 3.72D-05 - parser_gaussian.py:0059 UNNAMED no| IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: 0.255D-02-0.144D-01-0.103D+00-0.135D+00 0.125D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: 0.254D-02-0.144D-01-0.103D+00-0.135D+00 0.125D+01 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.695 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=7.30D-05 MaxDP=3.57D-04 DE=-2.89D-05 OVMax= 5.04D-04 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 6 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396748964007 Delta-E= -0.000002032819 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 4.17D-05 at cycle 6 NSaved= 6. - parser_gaussian.py:0059 UNNAMED no| NSaved= 6 IEnMin= 6 EnMin= -114.396748964007 IErMin= 6 ErrMin= 4.17D-05 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 4.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-08 BMatP= 1.20D-06 - parser_gaussian.py:0059 UNNAMED no| IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: -0.633D-03 0.408D-02 0.283D-01 0.226D-01-0.368D+00 0.131D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: -0.633D-03 0.408D-02 0.283D-01 0.226D-01-0.368D+00 0.131D+01 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.695 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=1.06D-05 MaxDP=5.86D-05 DE=-2.03D-06 OVMax= 6.26D-05 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 7 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396748991047 Delta-E= -0.000000027040 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 3.17D-06 at cycle 7 NSaved= 7. - parser_gaussian.py:0059 UNNAMED no| NSaved= 7 IEnMin= 7 EnMin= -114.396748991047 IErMin= 7 ErrMin= 3.17D-06 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 3.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-10 BMatP= 1.36D-08 - parser_gaussian.py:0059 UNNAMED no| IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: 0.135D-03-0.894D-03-0.631D-02-0.439D-02 0.845D-01-0.375D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: 0.130D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: 0.135D-03-0.894D-03-0.631D-02-0.439D-02 0.845D-01-0.375D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff: 0.130D+01 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.695 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=1.57D-06 MaxDP=8.59D-06 DE=-2.70D-08 OVMax= 1.21D-05 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 8 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396748991572 Delta-E= -0.000000000525 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 4.88D-07 at cycle 8 NSaved= 8. - parser_gaussian.py:0059 UNNAMED no| NSaved= 8 IEnMin= 8 EnMin= -114.396748991572 IErMin= 8 ErrMin= 4.88D-07 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 4.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.61D-12 BMatP= 2.03D-10 - parser_gaussian.py:0059 UNNAMED no| IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: -0.201D-04 0.135D-03 0.964D-03 0.293D-03-0.126D-01 0.683D-01 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: -0.356D+00 0.130D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: -0.201D-04 0.135D-03 0.964D-03 0.293D-03-0.126D-01 0.683D-01 - parser_gaussian.py:0059 UNNAMED no| Coeff: -0.356D+00 0.130D+01 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.695 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=2.57D-07 MaxDP=1.07D-06 DE=-5.25D-10 OVMax= 2.52D-06 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 9 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396748991590 Delta-E= -0.000000000017 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 1.25D-07 at cycle 9 NSaved= 9. - parser_gaussian.py:0059 UNNAMED no| NSaved= 9 IEnMin= 9 EnMin= -114.396748991590 IErMin= 9 ErrMin= 1.25D-07 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-13 BMatP= 7.61D-12 - parser_gaussian.py:0059 UNNAMED no| IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: 0.531D-05-0.365D-04-0.260D-03-0.973D-05 0.331D-02-0.199D-01 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: 0.122D+00-0.596D+00 0.149D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: 0.531D-05-0.365D-04-0.260D-03-0.973D-05 0.331D-02-0.199D-01 - parser_gaussian.py:0059 UNNAMED no| Coeff: 0.122D+00-0.596D+00 0.149D+01 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.695 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=6.25D-08 MaxDP=5.39D-07 DE=-1.73D-11 OVMax= 7.11D-07 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 10 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396748991590 Delta-E= -0.000000000001 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 1.52D-08 at cycle 10 NSaved= 10. - parser_gaussian.py:0059 UNNAMED no| NSaved=10 IEnMin=10 EnMin= -114.396748991590 IErMin=10 ErrMin= 1.52D-08 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 1.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-15 BMatP= 2.65D-13 - parser_gaussian.py:0059 UNNAMED no| IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: -0.101D-05 0.694D-05 0.508D-04-0.115D-04-0.643D-03 0.431D-02 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: -0.288D-01 0.155D+00-0.495D+00 0.136D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: -0.101D-05 0.694D-05 0.508D-04-0.115D-04-0.643D-03 0.431D-02 - parser_gaussian.py:0059 UNNAMED no| Coeff: -0.288D-01 0.155D+00-0.495D+00 0.136D+01 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.695 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=8.39D-09 MaxDP=6.53D-08 DE=-8.81D-13 OVMax= 8.64D-08 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| SCF Done: E(RHF) = -114.396748992 A.U. after 10 cycles - parser_gaussian.py:0059 UNNAMED no| NFock= 10 Conv=0.84D-08 -V/T= 2.0026 - parser_gaussian.py:0059 UNNAMED no| KE= 1.140997501530D+02 PE=-3.499157053050D+02 EE= 8.122037499706D+01 - parser_gaussian.py:0059 UNNAMED no| Leave Link 502 at Wed Apr 24 20:08:33 2013, MaxMem= 33554432 cpu: 0.1 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l601.exe) - parser_gaussian.py:0059 UNNAMED no| Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| ********************************************************************** - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Population analysis using the SCF density. - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| ********************************************************************** - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Orbital symmetries: - parser_gaussian.py:0059 UNNAMED no| Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") - parser_gaussian.py:0059 UNNAMED no| Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') - parser_gaussian.py:0059 UNNAMED no| (A") (A') (A') (A") (A') (A') (A') - parser_gaussian.py:0059 UNNAMED no| The electronic state is 1-A'. - parser_gaussian.py:0059 UNNAMED no| Alpha occ. eigenvalues -- -20.43245 -11.21389 -1.33982 -0.92345 -0.66884 - parser_gaussian.py:0059 UNNAMED no| Alpha occ. eigenvalues -- -0.61671 -0.58285 -0.47795 -0.43163 - parser_gaussian.py:0059 UNNAMED no| Alpha virt. eigenvalues -- 0.26338 0.31625 0.34844 0.35134 0.42610 - parser_gaussian.py:0059 UNNAMED no| Alpha virt. eigenvalues -- 0.95292 0.96460 0.96971 1.24569 1.29781 - parser_gaussian.py:0059 UNNAMED no| Alpha virt. eigenvalues -- 1.31567 1.36267 1.87928 1.88085 1.98004 - parser_gaussian.py:0059 UNNAMED no| Alpha virt. eigenvalues -- 2.14734 3.34419 - parser_gaussian.py:0059 UNNAMED no| Condensed to atoms (all electrons): - parser_gaussian.py:0059 UNNAMED no| 1 2 3 4 5 6 - parser_gaussian.py:0059 UNNAMED no| 1 O 8.286163 0.269799 0.225875 -0.025768 -0.036490 -0.036490 - parser_gaussian.py:0059 UNNAMED no| 2 H 0.269799 0.407528 -0.050058 0.004422 -0.003083 -0.003083 - parser_gaussian.py:0059 UNNAMED no| 3 C 0.225875 -0.050058 5.001248 0.371574 0.355156 0.355156 - parser_gaussian.py:0059 UNNAMED no| 4 H -0.025768 0.004422 0.371574 0.499730 -0.032717 -0.032717 - parser_gaussian.py:0059 UNNAMED no| 5 H -0.036490 -0.003083 0.355156 -0.032717 0.582797 -0.041707 - parser_gaussian.py:0059 UNNAMED no| 6 H -0.036490 -0.003083 0.355156 -0.032717 -0.041707 0.582797 - parser_gaussian.py:0059 UNNAMED no| Mulliken charges: - parser_gaussian.py:0059 UNNAMED no| 1 - parser_gaussian.py:0059 UNNAMED no| 1 O -0.683087 - parser_gaussian.py:0059 UNNAMED no| 2 H 0.374476 - parser_gaussian.py:0059 UNNAMED no| 3 C -0.258951 - parser_gaussian.py:0059 UNNAMED no| 4 H 0.215476 - parser_gaussian.py:0059 UNNAMED no| 5 H 0.176043 - parser_gaussian.py:0059 UNNAMED no| 6 H 0.176043 - parser_gaussian.py:0059 UNNAMED no| Sum of Mulliken charges = 0.00000 - parser_gaussian.py:0059 UNNAMED no| Mulliken charges with hydrogens summed into heavy atoms: - parser_gaussian.py:0059 UNNAMED no| 1 - parser_gaussian.py:0059 UNNAMED no| 1 O -0.308611 - parser_gaussian.py:0059 UNNAMED no| 3 C 0.308611 - parser_gaussian.py:0059 UNNAMED no| Electronic spatial extent (au): = 84.1384 - parser_gaussian.py:0059 UNNAMED no| Charge= 0.0000 electrons - parser_gaussian.py:0059 UNNAMED no| Dipole moment (field-independent basis, Debye): - parser_gaussian.py:0059 UNNAMED no| X= 1.6873 Y= 1.3163 Z= 0.0000 Tot= 2.1400 - parser_gaussian.py:0059 UNNAMED no| Quadrupole moment (field-independent basis, Debye-Ang): - parser_gaussian.py:0059 UNNAMED no| XX= -11.5600 YY= -13.0635 ZZ= -13.4915 - parser_gaussian.py:0059 UNNAMED no| XY= -2.4496 XZ= 0.0000 YZ= 0.0000 - parser_gaussian.py:0059 UNNAMED no| Traceless Quadrupole moment (field-independent basis, Debye-Ang): - parser_gaussian.py:0059 UNNAMED no| XX= 1.1450 YY= -0.3585 ZZ= -0.7865 - parser_gaussian.py:0059 UNNAMED no| XY= -2.4496 XZ= 0.0000 YZ= 0.0000 - parser_gaussian.py:0059 UNNAMED no| Octapole moment (field-independent basis, Debye-Ang**2): - parser_gaussian.py:0059 UNNAMED no| XXX= 1.0868 YYY= -3.8959 ZZZ= 0.0000 XYY= 2.2664 - parser_gaussian.py:0059 UNNAMED no| XXY= -2.1978 XXZ= 0.0000 XZZ= 0.6691 YZZ= -0.7702 - parser_gaussian.py:0059 UNNAMED no| YYZ= 0.0000 XYZ= 0.0000 - parser_gaussian.py:0059 UNNAMED no| Hexadecapole moment (field-independent basis, Debye-Ang**3): - parser_gaussian.py:0059 UNNAMED no| XXXX= -17.5557 YYYY= -59.6964 ZZZZ= -17.8826 XXXY= -1.0941 - parser_gaussian.py:0059 UNNAMED no| XXXZ= 0.0000 YYYX= -1.5256 YYYZ= 0.0000 ZZZX= 0.0000 - parser_gaussian.py:0059 UNNAMED no| ZZZY= 0.0000 XXYY= -11.3577 XXZZ= -6.2306 YYZZ= -13.1779 - parser_gaussian.py:0059 UNNAMED no| XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.8534 - parser_gaussian.py:0059 UNNAMED no| N-N= 4.019883116335D+01 E-N=-3.499157053808D+02 KE= 1.140997501530D+02 - parser_gaussian.py:0059 UNNAMED no| Symmetry A' KE= 1.074732867576D+02 - parser_gaussian.py:0059 UNNAMED no| Symmetry A" KE= 6.626463395432D+00 - parser_gaussian.py:0059 UNNAMED no| No NMR shielding tensors so no spin-rotation constants. - parser_gaussian.py:0059 UNNAMED no| Leave Link 601 at Wed Apr 24 20:08:33 2013, MaxMem= 33554432 cpu: 0.1 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l602.exe) - parser_gaussian.py:0059 UNNAMED no| FitSet: NAtFit= 6 NAtPot= 6 NAtFrz= 0 MDM= 10 TotChg= 0.00000 - parser_gaussian.py:0059 UNNAMED no| Francl (CHELP) atomic radii used. - parser_gaussian.py:0059 UNNAMED no| Generate Potential Derived Charges using the Chirlian-Francl model. - parser_gaussian.py:0059 UNNAMED no| Fit using 5 shells. - parser_gaussian.py:0059 UNNAMED no| Number of Points to Fit= 411 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| ********************************************************************** - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Electrostatic Properties Using The SCF Density - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| ********************************************************************** - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Atomic Center 1 is at -0.050283 -0.757778 0.000000 - parser_gaussian.py:0059 UNNAMED no| Atomic Center 2 is at 0.854814 -1.077778 0.000000 - parser_gaussian.py:0059 UNNAMED no| Atomic Center 3 is at -0.050283 0.672222 0.000000 - parser_gaussian.py:0059 UNNAMED no| Atomic Center 4 is at -1.077945 1.035556 0.000000 - parser_gaussian.py:0059 UNNAMED no| Atomic Center 5 is at 0.463548 1.035556 0.889981 - parser_gaussian.py:0059 UNNAMED no| Atomic Center 6 is at 0.463548 1.035556 -0.889981 - parser_gaussian.py:0059 UNNAMED no| 411 points will be used for fitting atomic charges - parser_gaussian.py:0059 UNNAMED no| Fitting point charges to electrostatic potential - parser_gaussian.py:0059 UNNAMED no| Charges from ESP fit, RMS= 0.00204 RRMS= 0.14934: - parser_gaussian.py:0059 UNNAMED no| ESP charges: - parser_gaussian.py:0059 UNNAMED no| 1 - parser_gaussian.py:0059 UNNAMED no| 1 O -0.736880 - parser_gaussian.py:0059 UNNAMED no| 2 H 0.433282 - parser_gaussian.py:0059 UNNAMED no| 3 C 0.374169 - parser_gaussian.py:0059 UNNAMED no| 4 H -0.000191 - parser_gaussian.py:0059 UNNAMED no| 5 H -0.035189 - parser_gaussian.py:0059 UNNAMED no| 6 H -0.035189 - parser_gaussian.py:0059 UNNAMED no| Sum of ESP charges = 0.00000 - parser_gaussian.py:0059 UNNAMED no| ESP charges with hydrogens summed into heavy atoms: - parser_gaussian.py:0059 UNNAMED no| 1 - parser_gaussian.py:0059 UNNAMED no| 1 O -0.303599 - parser_gaussian.py:0059 UNNAMED no| 3 C 0.303599 - parser_gaussian.py:0059 UNNAMED no| Charge= 0.00000 Dipole= 1.7109 1.2962 0.0000 Tot= 2.1464 - parser_gaussian.py:0059 UNNAMED no| ----------------------------------------------------------------- - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Electrostatic Properties (Atomic Units) - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| ----------------------------------------------------------------- - parser_gaussian.py:0059 UNNAMED no| Center Electric -------- Electric Field -------- - parser_gaussian.py:0059 UNNAMED no| Potential X Y Z - parser_gaussian.py:0059 UNNAMED no| ----------------------------------------------------------------- - parser_gaussian.py:0059 UNNAMED no| 1 Atom -22.212822 - parser_gaussian.py:0059 UNNAMED no| 2 Atom -0.992056 - parser_gaussian.py:0059 UNNAMED no| 3 Atom -14.586733 - parser_gaussian.py:0059 UNNAMED no| 4 Atom -1.096839 - parser_gaussian.py:0059 UNNAMED no| 5 Atom -1.103084 - parser_gaussian.py:0059 UNNAMED no| 6 Atom -1.103084 - parser_gaussian.py:0059 UNNAMED no| ----------------------------------------------------------------- - parser_gaussian.py:0059 UNNAMED no| Leave Link 602 at Wed Apr 24 20:08:33 2013, MaxMem= 33554432 cpu: 0.0 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l9999.exe) - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Test job not archived. - parser_gaussian.py:0059 UNNAMED no| 1\1\GINC-ALTUV\SP\RHF\3-21G\C1H4O1\FRISCH\24-Apr-2013\0\\#p rhf/3-21g - parser_gaussian.py:0059 UNNAMED no| test geom=modela pop=chelp\\Gaussian Test Job 200 (Part 4): Methanol c - parser_gaussian.py:0059 UNNAMED no| harges via electrostatic potential fit with Chirlian-Francl grid\\0,1\ - parser_gaussian.py:0059 UNNAMED no| O\H,1,0.96\C,1,1.43,2,109.47122063\H,3,1.09,1,109.47122063,2,180.,0\H, - parser_gaussian.py:0059 UNNAMED no| 3,1.09,1,109.47122063,2,-60.,0\H,3,1.09,1,109.47122063,2,60.,0\\Versio - parser_gaussian.py:0059 UNNAMED no| n=ES64L-G09RevD.01\State=1-A'\HF=-114.396749\RMSD=8.389e-09\Dipole=0.7 - parser_gaussian.py:0059 UNNAMED no| 095186,0.,0.453236\Quadrupole=-1.2870475,-0.584731,1.8717785,0.,-1.065 - parser_gaussian.py:0059 UNNAMED no| 2141,0.\PG=CS [SG(C1H2O1),X(H2)]\\@ - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Everywhere is walking distance if you have the time. - parser_gaussian.py:0059 UNNAMED no| -- Steven Wright - parser_gaussian.py:0059 UNNAMED no| Job cpu time: 0 days 0 hours 0 minutes 1.2 seconds. - parser_gaussian.py:0059 UNNAMED no| File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 - parser_gaussian.py:0059 UNNAMED no| Normal termination of Gaussian 09 at Wed Apr 24 20:08:33 2013. - parser_gaussian.py:0059 UNNAMED no| Initial command: - parser_gaussian.py:0059 UNNAMED no| /mf/frisch/g09/l1.exe "/altuv/s0/scratch/Gau-34175.inp" -scrdir="/altuv/s0/scratch/" - parser_gaussian.py:0059 UNNAMED no| Default CPUs for threads: 0 - parser_gaussian.py:0059 newRun start| Entering Link 1 = /mf/frisch/g09/l1.exe PID= 34204. - parser_gaussian.py:0028 header start| Entering Link 1 = /mf/frisch/g09/l1.exe PID= 34204. - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, - parser_gaussian.py:0028 header no| Gaussian, Inc. All Rights Reserved. - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| This is part of the Gaussian(R) 09 program. It is based on - parser_gaussian.py:0028 header no| the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), - parser_gaussian.py:0028 header no| the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), - parser_gaussian.py:0028 header no| the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), - parser_gaussian.py:0028 header no| the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), - parser_gaussian.py:0028 header no| the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), - parser_gaussian.py:0028 header no| the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), - parser_gaussian.py:0028 header no| the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon - parser_gaussian.py:0028 header no| University), and the Gaussian 82(TM) system (copyright 1983, - parser_gaussian.py:0028 header no| Carnegie Mellon University). Gaussian is a federally registered - parser_gaussian.py:0028 header no| trademark of Gaussian, Inc. - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| This software contains proprietary and confidential information, - parser_gaussian.py:0028 header no| including trade secrets, belonging to Gaussian, Inc. - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| This software is provided under written license and may be - parser_gaussian.py:0028 header no| used, copied, transmitted, or stored only in accord with that - parser_gaussian.py:0028 header no| written license. - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| The following legend is applicable only to US Government - parser_gaussian.py:0028 header no| contracts under FAR: - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| RESTRICTED RIGHTS LEGEND - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| Use, reproduction and disclosure by the US Government is - parser_gaussian.py:0028 header no| subject to restrictions as set forth in subparagraphs (a) - parser_gaussian.py:0028 header no| and (c) of the Commercial Computer Software - Restricted - parser_gaussian.py:0028 header no| Rights clause in FAR 52.227-19. - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| Gaussian, Inc. - parser_gaussian.py:0028 header no| 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| --------------------------------------------------------------- - parser_gaussian.py:0028 header no| Warning -- This program may not be used in any manner that - parser_gaussian.py:0028 header no| competes with the business of Gaussian, Inc. or will provide - parser_gaussian.py:0028 header no| assistance to any competitor of Gaussian, Inc. The licensee - parser_gaussian.py:0028 header no| of this program is prohibited from giving any competitor of - parser_gaussian.py:0028 header no| Gaussian, Inc. access to this program. By using this program, - parser_gaussian.py:0028 header no| the user acknowledges that Gaussian, Inc. is engaged in the - parser_gaussian.py:0028 header no| business of creating and licensing software in the field of - parser_gaussian.py:0028 header no| computational chemistry and represents and warrants to the - parser_gaussian.py:0028 header no| licensee that it is not a competitor of Gaussian, Inc. and that - parser_gaussian.py:0028 header no| it will not use this program in any manner prohibited above. - parser_gaussian.py:0028 header no| --------------------------------------------------------------- - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| - parser_gaussian.py:0025 UNNAMED start| Cite this work as: - parser_gaussian.py:0026 UNNAMED start| Gaussian 09, Revision D.01, - parser_gaussian.py:0026 UNNAMED no| M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, - parser_gaussian.py:0026 UNNAMED no| M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, - parser_gaussian.py:0026 UNNAMED no| G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, - parser_gaussian.py:0026 UNNAMED no| A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, - parser_gaussian.py:0026 UNNAMED no| M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, - parser_gaussian.py:0026 UNNAMED no| Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., - parser_gaussian.py:0026 UNNAMED no| J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, - parser_gaussian.py:0026 UNNAMED no| K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, - parser_gaussian.py:0026 UNNAMED no| K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, - parser_gaussian.py:0026 UNNAMED no| M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, - parser_gaussian.py:0026 UNNAMED no| V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, - parser_gaussian.py:0026 UNNAMED no| O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, - parser_gaussian.py:0026 UNNAMED no| R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, - parser_gaussian.py:0026 UNNAMED no| P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, - parser_gaussian.py:0026 UNNAMED no| O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, - parser_gaussian.py:0026 UNNAMED no| and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. - parser_gaussian.py:0026 UNNAMED no| - parser_gaussian.py:0027 UNNAMED start| ****************************************** - parser_gaussian.py:0028 UNNAMED start| Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 - parser_gaussian.py:0028 UNNAMED no| 24-Apr-2013 - parser_gaussian.py:0028 UNNAMED no| ****************************************** - parser_gaussian.py:0028 UNNAMED no| SetSPE: set environment variable "MP_BIND" = "yes" - parser_gaussian.py:0028 UNNAMED no| SetSPE: set environment variable "MP_BLIST" = "0" - parser_gaussian.py:0028 UNNAMED no| ---------------------------------------- - parser_gaussian.py:0028 UNNAMED no| #p rhf/3-21g test geom=modela pop=chelpg - parser_gaussian.py:0028 UNNAMED no| ---------------------------------------- - parser_gaussian.py:0028 UNNAMED no| 1/29=4,38=1/1; - parser_gaussian.py:0028 UNNAMED no| 2/12=2,17=6,18=5,40=1/2; - parser_gaussian.py:0028 UNNAMED no| 3/5=5,11=1,16=1,25=1,30=1,116=1/1,2,3; - parser_gaussian.py:0028 UNNAMED no| 4//1; - parser_gaussian.py:0028 UNNAMED no| 5/5=2,38=5/2; - parser_gaussian.py:0028 UNNAMED no| 6/7=2,8=2,9=2,10=2,15=8,20=3,28=1/1,2; - parser_gaussian.py:0028 UNNAMED no| 99/5=1,9=1/99; - parser_gaussian.py:0028 UNNAMED no| Leave Link 1 at Wed Apr 24 20:08:34 2013, MaxMem= 0 cpu: 0.0 - parser_gaussian.py:0028 UNNAMED no| (Enter /mf/frisch/g09/l101.exe) - parser_gaussian.py:0028 UNNAMED no| ---------------------------------------------------------------------- - parser_gaussian.py:0028 UNNAMED no| Gaussian Test Job 200 (Part 5): Methanol charges via electrostatic pot - parser_gaussian.py:0028 UNNAMED no| ential fit with Brenneman grid - parser_gaussian.py:0028 UNNAMED no| ---------------------------------------------------------------------- - parser_gaussian.py:0049 ge_multiplicity start| Charge = 0 Multiplicity = 1 - parser_gaussian.py:0046 UNNAMED start| Charge = 0 Multiplicity = 1 - parser_gaussian.py:0046 UNNAMED no| Model A used to generate z-matrix: - parser_gaussian.py:0046 UNNAMED no| Short formula matrix: - parser_gaussian.py:0046 UNNAMED no| Atom Symbol Geom Angle Array F - parser_gaussian.py:0046 UNNAMED no| 1 O Bent 2 3 0 0 - parser_gaussian.py:0046 UNNAMED no| 2 H 1 0 0 0 - parser_gaussian.py:0046 UNNAMED no| 3 C Tetr 1 4 5 6 - parser_gaussian.py:0046 UNNAMED no| 4 H 3 0 0 0 - parser_gaussian.py:0046 UNNAMED no| 5 H 3 0 0 0 - parser_gaussian.py:0046 UNNAMED no| 6 H 3 0 0 0 - parser_gaussian.py:0046 UNNAMED no| Generated Z-Matrix: - parser_gaussian.py:0048 UNNAMED start| O - parser_gaussian.py:0048 UNNAMED no| H,1,R2 - parser_gaussian.py:0048 UNNAMED no| C,1,R3,2,A3 - parser_gaussian.py:0048 UNNAMED no| H,3,R4,1,A4,2,180.,0 - parser_gaussian.py:0048 UNNAMED no| H,3,R5,1,A5,2,D5,0 - parser_gaussian.py:0048 UNNAMED no| H,3,R5,1,A5,2,-D5,0 - parser_gaussian.py:0049 UNNAMED start| Variables: - parser_gaussian.py:0049 UNNAMED no| R2=0.96 - parser_gaussian.py:0049 UNNAMED no| R3=1.43 - parser_gaussian.py:0049 UNNAMED no| R4=1.09 - parser_gaussian.py:0049 UNNAMED no| R5=1.09 - parser_gaussian.py:0049 UNNAMED no| A3=109.47122063 - parser_gaussian.py:0049 UNNAMED no| A4=109.47122063 - parser_gaussian.py:0049 UNNAMED no| A5=109.47122063 - parser_gaussian.py:0049 UNNAMED no| D5=-60. - parser_gaussian.py:0049 UNNAMED no| 4 tetrahedral angles replaced. - parser_gaussian.py:0049 UNNAMED no| NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 - parser_gaussian.py:0049 UNNAMED no| NMic= 0 NMicF= 0. - parser_gaussian.py:0049 UNNAMED no| 4 tetrahedral angles replaced. - parser_gaussian.py:0049 UNNAMED no| Isotopes and Nuclear Properties: - parser_gaussian.py:0049 UNNAMED no| (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - parser_gaussian.py:0049 UNNAMED no| in nuclear magnetons) - parser_gaussian.py:0049 UNNAMED no| - parser_gaussian.py:0049 UNNAMED no| Atom 1 2 3 4 5 6 - parser_gaussian.py:0049 UNNAMED no| IAtWgt= 16 1 12 1 1 1 - parser_gaussian.py:0049 UNNAMED no| AtmWgt= 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 - parser_gaussian.py:0049 UNNAMED no| NucSpn= 0 1 0 1 1 1 - parser_gaussian.py:0049 UNNAMED no| AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - parser_gaussian.py:0049 UNNAMED no| NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - parser_gaussian.py:0049 UNNAMED no| NMagM= 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 - parser_gaussian.py:0049 UNNAMED no| AtZNuc= 8.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 - parser_gaussian.py:0049 UNNAMED no| Leave Link 101 at Wed Apr 24 20:08:34 2013, MaxMem= 33554432 cpu: 0.2 - parser_gaussian.py:0049 UNNAMED no| (Enter /mf/frisch/g09/l202.exe) - parser_gaussian.py:0056 geometry start| Input orientation:  - parser_gaussian.py:0056 geometry no| --------------------------------------------------------------------- - parser_gaussian.py:0056 geometry no| Center Atomic Atomic Coordinates (Angstroms) - parser_gaussian.py:0056 geometry no| Number Number Type X Y Z - parser_gaussian.py:0056 geometry no| --------------------------------------------------------------------- - parser_gaussian.py:0056 UNNAMED start| 1 8 0 0.000000 0.000000 0.000000 - parser_gaussian.py:0056 UNNAMED start| 2 1 0 0.000000 0.000000 0.960000 - parser_gaussian.py:0056 UNNAMED start| 3 6 0 1.348217 0.000000 -0.476667 - parser_gaussian.py:0056 UNNAMED start| 4 1 0 1.348217 0.000000 -1.566667 - parser_gaussian.py:0056 UNNAMED start| 5 1 0 1.862048 0.889981 -0.113333 - parser_gaussian.py:0056 UNNAMED start| 6 1 0 1.862048 -0.889981 -0.113333 - parser_gaussian.py:0056 UNNAMED no| --------------------------------------------------------------------- - parser_gaussian.py:0056 UNNAMED no| Distance matrix (angstroms): - parser_gaussian.py:0056 UNNAMED no| 1 2 3 4 5 - parser_gaussian.py:0056 UNNAMED no| 1 O 0.000000 - parser_gaussian.py:0056 UNNAMED no| 2 H 0.960000 0.000000 - parser_gaussian.py:0056 UNNAMED no| 3 C 1.430000 1.970203 0.000000 - parser_gaussian.py:0056 UNNAMED no| 4 H 2.066914 2.863867 1.090000 0.000000 - parser_gaussian.py:0056 UNNAMED no| 5 H 2.066914 2.326227 1.090000 1.779963 0.000000 - parser_gaussian.py:0056 UNNAMED no| 6 H 2.066914 2.326227 1.090000 1.779963 1.779963 - parser_gaussian.py:0056 UNNAMED no| 6 - parser_gaussian.py:0056 UNNAMED no| 6 H 0.000000 - parser_gaussian.py:0059 UNNAMED start| Stoichiometry CH4O - parser_gaussian.py:0059 UNNAMED no| Framework group CS[SG(CH2O),X(H2)] - parser_gaussian.py:0059 UNNAMED no| Deg. of freedom 8 - parser_gaussian.py:0059 UNNAMED no| Full point group CS NOp 2 - parser_gaussian.py:0059 UNNAMED no| Largest Abelian subgroup CS NOp 2 - parser_gaussian.py:0059 UNNAMED no| Largest concise Abelian subgroup CS NOp 2 - parser_gaussian.py:0059 UNNAMED no| Standard orientation: - parser_gaussian.py:0059 UNNAMED no| --------------------------------------------------------------------- - parser_gaussian.py:0059 UNNAMED no| Center Atomic Atomic Coordinates (Angstroms) - parser_gaussian.py:0059 UNNAMED no| Number Number Type X Y Z - parser_gaussian.py:0059 UNNAMED no| --------------------------------------------------------------------- - parser_gaussian.py:0059 UNNAMED no| 1 8 0 -0.050283 -0.757778 0.000000 - parser_gaussian.py:0059 UNNAMED no| 2 1 0 0.854814 -1.077778 0.000000 - parser_gaussian.py:0059 UNNAMED no| 3 6 0 -0.050283 0.672222 0.000000 - parser_gaussian.py:0059 UNNAMED no| 4 1 0 -1.077945 1.035556 0.000000 - parser_gaussian.py:0059 UNNAMED no| 5 1 0 0.463548 1.035556 0.889981 - parser_gaussian.py:0059 UNNAMED no| 6 1 0 0.463548 1.035556 -0.889981 - parser_gaussian.py:0059 UNNAMED no| --------------------------------------------------------------------- - parser_gaussian.py:0059 UNNAMED no| Rotational constants (GHZ): 128.2399015 24.6015268 23.7373947 - parser_gaussian.py:0059 UNNAMED no| Leave Link 202 at Wed Apr 24 20:08:34 2013, MaxMem= 33554432 cpu: 0.0 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l301.exe) - parser_gaussian.py:0059 UNNAMED no| Standard basis: 3-21G (6D, 7F) - parser_gaussian.py:0059 UNNAMED no| Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - parser_gaussian.py:0059 UNNAMED no| There are 20 symmetry adapted cartesian basis functions of A' symmetry. - parser_gaussian.py:0059 UNNAMED no| There are 6 symmetry adapted cartesian basis functions of A" symmetry. - parser_gaussian.py:0059 UNNAMED no| There are 20 symmetry adapted basis functions of A' symmetry. - parser_gaussian.py:0059 UNNAMED no| There are 6 symmetry adapted basis functions of A" symmetry. - parser_gaussian.py:0059 UNNAMED no| 26 basis functions, 42 primitive gaussians, 26 cartesian basis functions - parser_gaussian.py:0059 UNNAMED no| 9 alpha electrons 9 beta electrons - parser_gaussian.py:0059 UNNAMED no| nuclear repulsion energy 40.1988311633 Hartrees. - parser_gaussian.py:0059 UNNAMED no| IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 - parser_gaussian.py:0059 UNNAMED no| ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - parser_gaussian.py:0059 UNNAMED no| IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - parser_gaussian.py:0059 UNNAMED no| NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F - parser_gaussian.py:0059 UNNAMED no| Integral buffers will be 131072 words long. - parser_gaussian.py:0059 UNNAMED no| Raffenetti 1 integral format. - parser_gaussian.py:0059 UNNAMED no| Two-electron integral symmetry is turned on. - parser_gaussian.py:0059 UNNAMED no| Leave Link 301 at Wed Apr 24 20:08:34 2013, MaxMem= 33554432 cpu: 0.1 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l302.exe) - parser_gaussian.py:0059 UNNAMED no| NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - parser_gaussian.py:0059 UNNAMED no| NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - parser_gaussian.py:0059 UNNAMED no| One-electron integrals computed using PRISM. - parser_gaussian.py:0059 UNNAMED no| One-electron integral symmetry used in STVInt - parser_gaussian.py:0059 UNNAMED no| NBasis= 26 RedAO= T EigKep= 3.91D-02 NBF= 20 6 - parser_gaussian.py:0059 UNNAMED no| NBsUse= 26 1.00D-06 EigRej= -1.00D+00 NBFU= 20 6 - parser_gaussian.py:0059 UNNAMED no| Leave Link 302 at Wed Apr 24 20:08:34 2013, MaxMem= 33554432 cpu: 0.1 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l303.exe) - parser_gaussian.py:0059 UNNAMED no| DipDrv: MaxL=1. - parser_gaussian.py:0059 UNNAMED no| Leave Link 303 at Wed Apr 24 20:08:34 2013, MaxMem= 33554432 cpu: 0.0 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l401.exe) - parser_gaussian.py:0059 UNNAMED no| ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - parser_gaussian.py:0059 UNNAMED no| Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. - parser_gaussian.py:0059 UNNAMED no| HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - parser_gaussian.py:0059 UNNAMED no| ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - parser_gaussian.py:0059 UNNAMED no| FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - parser_gaussian.py:0059 UNNAMED no| NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - parser_gaussian.py:0059 UNNAMED no| wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - parser_gaussian.py:0059 UNNAMED no| NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - parser_gaussian.py:0059 UNNAMED no| Petite list used in FoFCou. - parser_gaussian.py:0059 UNNAMED no| Harris En= -114.568817072228 - parser_gaussian.py:0059 UNNAMED no| JPrj=0 DoOrth=F DoCkMO=F. - parser_gaussian.py:0059 UNNAMED no| Initial guess orbital symmetries: - parser_gaussian.py:0059 UNNAMED no| Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") - parser_gaussian.py:0059 UNNAMED no| Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') - parser_gaussian.py:0059 UNNAMED no| (A") (A') (A") (A') (A') (A') (A') - parser_gaussian.py:0059 UNNAMED no| The electronic state of the initial guess is 1-A'. - parser_gaussian.py:0059 UNNAMED no| Leave Link 401 at Wed Apr 24 20:08:34 2013, MaxMem= 33554432 cpu: 0.2 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l502.exe) - parser_gaussian.py:0059 UNNAMED no| Closed shell SCF: - parser_gaussian.py:0059 UNNAMED no| Using DIIS extrapolation, IDIIS= 1040. - parser_gaussian.py:0059 UNNAMED no| Integral symmetry usage will be decided dynamically. - parser_gaussian.py:0059 UNNAMED no| Keep R1 ints in memory in symmetry-blocked form, NReq=890336. - parser_gaussian.py:0059 UNNAMED no| IVT= 20986 IEndB= 20986 NGot= 33554432 MDV= 33498375 - parser_gaussian.py:0059 UNNAMED no| LenX= 33498375 LenY= 33497258 - parser_gaussian.py:0059 UNNAMED no| Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - parser_gaussian.py:0059 UNNAMED no| Requested convergence on MAX density matrix=1.00D-06. - parser_gaussian.py:0059 UNNAMED no| Requested convergence on energy=1.00D-06. - parser_gaussian.py:0059 UNNAMED no| No special actions if energy rises. - parser_gaussian.py:0059 UNNAMED no| FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - parser_gaussian.py:0059 UNNAMED no| NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - parser_gaussian.py:0059 UNNAMED no| wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - parser_gaussian.py:0059 UNNAMED no| NMat0= 1 NMatS0= 351 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - parser_gaussian.py:0059 UNNAMED no| Petite list used in FoFCou. - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 1 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.309036380068 - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 5.76D-02 at cycle 1 NSaved= 1. - parser_gaussian.py:0059 UNNAMED no| NSaved= 1 IEnMin= 1 EnMin= -114.309036380068 IErMin= 1 ErrMin= 5.76D-02 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 5.76D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-01 BMatP= 1.32D-01 - parser_gaussian.py:0059 UNNAMED no| IDIUse=3 WtCom= 4.24D-01 WtEn= 5.76D-01 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: 0.100D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff-En: 0.100D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: 0.100D+01 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.681 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| GapD= 0.681 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. - parser_gaussian.py:0059 UNNAMED no| RMSDP=1.18D-02 MaxDP=6.74D-02 OVMax= 8.45D-02 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 2 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.383966129652 Delta-E= -0.074929749584 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 2.84D-02 at cycle 2 NSaved= 2. - parser_gaussian.py:0059 UNNAMED no| NSaved= 2 IEnMin= 2 EnMin= -114.383966129652 IErMin= 2 ErrMin= 2.84D-02 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 2.84D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-02 BMatP= 1.32D-01 - parser_gaussian.py:0059 UNNAMED no| IDIUse=3 WtCom= 7.16D-01 WtEn= 2.84D-01 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: 0.237D+00 0.763D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-En: 0.000D+00 0.100D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: 0.170D+00 0.830D+00 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.713 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=4.01D-03 MaxDP=2.49D-02 DE=-7.49D-02 OVMax= 2.22D-02 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 3 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396116257297 Delta-E= -0.012150127645 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 6.24D-03 at cycle 3 NSaved= 3. - parser_gaussian.py:0059 UNNAMED no| NSaved= 3 IEnMin= 3 EnMin= -114.396116257297 IErMin= 3 ErrMin= 6.24D-03 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 6.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-04 BMatP= 1.97D-02 - parser_gaussian.py:0059 UNNAMED no| IDIUse=3 WtCom= 9.38D-01 WtEn= 6.24D-02 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: -0.151D-01 0.141D+00 0.875D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: -0.142D-01 0.132D+00 0.882D+00 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.693 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=7.68D-04 MaxDP=5.74D-03 DE=-1.22D-02 OVMax= 6.26D-03 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 4 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396717982642 Delta-E= -0.000601725344 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 1.29D-03 at cycle 4 NSaved= 4. - parser_gaussian.py:0059 UNNAMED no| NSaved= 4 IEnMin= 4 EnMin= -114.396717982642 IErMin= 4 ErrMin= 1.29D-03 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 1.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-05 BMatP= 8.87D-04 - parser_gaussian.py:0059 UNNAMED no| IDIUse=3 WtCom= 9.87D-01 WtEn= 1.29D-02 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: -0.767D-02 0.111D-01 0.221D+00 0.775D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: -0.757D-02 0.110D-01 0.218D+00 0.778D+00 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.695 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=1.72D-04 MaxDP=1.04D-03 DE=-6.02D-04 OVMax= 1.28D-03 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 5 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396746931188 Delta-E= -0.000028948547 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 2.35D-04 at cycle 5 NSaved= 5. - parser_gaussian.py:0059 UNNAMED no| NSaved= 5 IEnMin= 5 EnMin= -114.396746931188 IErMin= 5 ErrMin= 2.35D-04 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 2.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 3.72D-05 - parser_gaussian.py:0059 UNNAMED no| IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: 0.255D-02-0.144D-01-0.103D+00-0.135D+00 0.125D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: 0.254D-02-0.144D-01-0.103D+00-0.135D+00 0.125D+01 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.695 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=7.30D-05 MaxDP=3.57D-04 DE=-2.89D-05 OVMax= 5.04D-04 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 6 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396748964007 Delta-E= -0.000002032819 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 4.17D-05 at cycle 6 NSaved= 6. - parser_gaussian.py:0059 UNNAMED no| NSaved= 6 IEnMin= 6 EnMin= -114.396748964007 IErMin= 6 ErrMin= 4.17D-05 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 4.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-08 BMatP= 1.20D-06 - parser_gaussian.py:0059 UNNAMED no| IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: -0.633D-03 0.408D-02 0.283D-01 0.226D-01-0.368D+00 0.131D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: -0.633D-03 0.408D-02 0.283D-01 0.226D-01-0.368D+00 0.131D+01 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.695 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=1.06D-05 MaxDP=5.86D-05 DE=-2.03D-06 OVMax= 6.26D-05 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 7 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396748991047 Delta-E= -0.000000027040 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 3.17D-06 at cycle 7 NSaved= 7. - parser_gaussian.py:0059 UNNAMED no| NSaved= 7 IEnMin= 7 EnMin= -114.396748991047 IErMin= 7 ErrMin= 3.17D-06 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 3.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-10 BMatP= 1.36D-08 - parser_gaussian.py:0059 UNNAMED no| IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: 0.135D-03-0.894D-03-0.631D-02-0.439D-02 0.845D-01-0.375D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: 0.130D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: 0.135D-03-0.894D-03-0.631D-02-0.439D-02 0.845D-01-0.375D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff: 0.130D+01 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.695 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=1.57D-06 MaxDP=8.59D-06 DE=-2.70D-08 OVMax= 1.21D-05 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 8 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396748991572 Delta-E= -0.000000000525 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 4.88D-07 at cycle 8 NSaved= 8. - parser_gaussian.py:0059 UNNAMED no| NSaved= 8 IEnMin= 8 EnMin= -114.396748991572 IErMin= 8 ErrMin= 4.88D-07 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 4.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.61D-12 BMatP= 2.03D-10 - parser_gaussian.py:0059 UNNAMED no| IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: -0.201D-04 0.135D-03 0.964D-03 0.293D-03-0.126D-01 0.683D-01 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: -0.356D+00 0.130D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: -0.201D-04 0.135D-03 0.964D-03 0.293D-03-0.126D-01 0.683D-01 - parser_gaussian.py:0059 UNNAMED no| Coeff: -0.356D+00 0.130D+01 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.695 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=2.57D-07 MaxDP=1.07D-06 DE=-5.25D-10 OVMax= 2.52D-06 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 9 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396748991590 Delta-E= -0.000000000017 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 1.25D-07 at cycle 9 NSaved= 9. - parser_gaussian.py:0059 UNNAMED no| NSaved= 9 IEnMin= 9 EnMin= -114.396748991590 IErMin= 9 ErrMin= 1.25D-07 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-13 BMatP= 7.61D-12 - parser_gaussian.py:0059 UNNAMED no| IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: 0.531D-05-0.365D-04-0.260D-03-0.973D-05 0.331D-02-0.199D-01 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: 0.122D+00-0.596D+00 0.149D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: 0.531D-05-0.365D-04-0.260D-03-0.973D-05 0.331D-02-0.199D-01 - parser_gaussian.py:0059 UNNAMED no| Coeff: 0.122D+00-0.596D+00 0.149D+01 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.695 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=6.25D-08 MaxDP=5.39D-07 DE=-1.73D-11 OVMax= 7.11D-07 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 10 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396748991590 Delta-E= -0.000000000001 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 1.52D-08 at cycle 10 NSaved= 10. - parser_gaussian.py:0059 UNNAMED no| NSaved=10 IEnMin=10 EnMin= -114.396748991590 IErMin=10 ErrMin= 1.52D-08 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 1.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-15 BMatP= 2.65D-13 - parser_gaussian.py:0059 UNNAMED no| IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: -0.101D-05 0.694D-05 0.508D-04-0.115D-04-0.643D-03 0.431D-02 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: -0.288D-01 0.155D+00-0.495D+00 0.136D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: -0.101D-05 0.694D-05 0.508D-04-0.115D-04-0.643D-03 0.431D-02 - parser_gaussian.py:0059 UNNAMED no| Coeff: -0.288D-01 0.155D+00-0.495D+00 0.136D+01 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.695 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=8.39D-09 MaxDP=6.53D-08 DE=-8.81D-13 OVMax= 8.64D-08 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| SCF Done: E(RHF) = -114.396748992 A.U. after 10 cycles - parser_gaussian.py:0059 UNNAMED no| NFock= 10 Conv=0.84D-08 -V/T= 2.0026 - parser_gaussian.py:0059 UNNAMED no| KE= 1.140997501530D+02 PE=-3.499157053050D+02 EE= 8.122037499706D+01 - parser_gaussian.py:0059 UNNAMED no| Leave Link 502 at Wed Apr 24 20:08:34 2013, MaxMem= 33554432 cpu: 0.1 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l601.exe) - parser_gaussian.py:0059 UNNAMED no| Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| ********************************************************************** - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Population analysis using the SCF density. - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| ********************************************************************** - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Orbital symmetries: - parser_gaussian.py:0059 UNNAMED no| Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") - parser_gaussian.py:0059 UNNAMED no| Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') - parser_gaussian.py:0059 UNNAMED no| (A") (A') (A') (A") (A') (A') (A') - parser_gaussian.py:0059 UNNAMED no| The electronic state is 1-A'. - parser_gaussian.py:0059 UNNAMED no| Alpha occ. eigenvalues -- -20.43245 -11.21389 -1.33982 -0.92345 -0.66884 - parser_gaussian.py:0059 UNNAMED no| Alpha occ. eigenvalues -- -0.61671 -0.58285 -0.47795 -0.43163 - parser_gaussian.py:0059 UNNAMED no| Alpha virt. eigenvalues -- 0.26338 0.31625 0.34844 0.35134 0.42610 - parser_gaussian.py:0059 UNNAMED no| Alpha virt. eigenvalues -- 0.95292 0.96460 0.96971 1.24569 1.29781 - parser_gaussian.py:0059 UNNAMED no| Alpha virt. eigenvalues -- 1.31567 1.36267 1.87928 1.88085 1.98004 - parser_gaussian.py:0059 UNNAMED no| Alpha virt. eigenvalues -- 2.14734 3.34419 - parser_gaussian.py:0059 UNNAMED no| Condensed to atoms (all electrons): - parser_gaussian.py:0059 UNNAMED no| 1 2 3 4 5 6 - parser_gaussian.py:0059 UNNAMED no| 1 O 8.286163 0.269799 0.225875 -0.025768 -0.036490 -0.036490 - parser_gaussian.py:0059 UNNAMED no| 2 H 0.269799 0.407528 -0.050058 0.004422 -0.003083 -0.003083 - parser_gaussian.py:0059 UNNAMED no| 3 C 0.225875 -0.050058 5.001248 0.371574 0.355156 0.355156 - parser_gaussian.py:0059 UNNAMED no| 4 H -0.025768 0.004422 0.371574 0.499730 -0.032717 -0.032717 - parser_gaussian.py:0059 UNNAMED no| 5 H -0.036490 -0.003083 0.355156 -0.032717 0.582797 -0.041707 - parser_gaussian.py:0059 UNNAMED no| 6 H -0.036490 -0.003083 0.355156 -0.032717 -0.041707 0.582797 - parser_gaussian.py:0059 UNNAMED no| Mulliken charges: - parser_gaussian.py:0059 UNNAMED no| 1 - parser_gaussian.py:0059 UNNAMED no| 1 O -0.683087 - parser_gaussian.py:0059 UNNAMED no| 2 H 0.374476 - parser_gaussian.py:0059 UNNAMED no| 3 C -0.258951 - parser_gaussian.py:0059 UNNAMED no| 4 H 0.215476 - parser_gaussian.py:0059 UNNAMED no| 5 H 0.176043 - parser_gaussian.py:0059 UNNAMED no| 6 H 0.176043 - parser_gaussian.py:0059 UNNAMED no| Sum of Mulliken charges = 0.00000 - parser_gaussian.py:0059 UNNAMED no| Mulliken charges with hydrogens summed into heavy atoms: - parser_gaussian.py:0059 UNNAMED no| 1 - parser_gaussian.py:0059 UNNAMED no| 1 O -0.308611 - parser_gaussian.py:0059 UNNAMED no| 3 C 0.308611 - parser_gaussian.py:0059 UNNAMED no| Electronic spatial extent (au): = 84.1384 - parser_gaussian.py:0059 UNNAMED no| Charge= 0.0000 electrons - parser_gaussian.py:0059 UNNAMED no| Dipole moment (field-independent basis, Debye): - parser_gaussian.py:0059 UNNAMED no| X= 1.6873 Y= 1.3163 Z= 0.0000 Tot= 2.1400 - parser_gaussian.py:0059 UNNAMED no| Quadrupole moment (field-independent basis, Debye-Ang): - parser_gaussian.py:0059 UNNAMED no| XX= -11.5600 YY= -13.0635 ZZ= -13.4915 - parser_gaussian.py:0059 UNNAMED no| XY= -2.4496 XZ= 0.0000 YZ= 0.0000 - parser_gaussian.py:0059 UNNAMED no| Traceless Quadrupole moment (field-independent basis, Debye-Ang): - parser_gaussian.py:0059 UNNAMED no| XX= 1.1450 YY= -0.3585 ZZ= -0.7865 - parser_gaussian.py:0059 UNNAMED no| XY= -2.4496 XZ= 0.0000 YZ= 0.0000 - parser_gaussian.py:0059 UNNAMED no| Octapole moment (field-independent basis, Debye-Ang**2): - parser_gaussian.py:0059 UNNAMED no| XXX= 1.0868 YYY= -3.8959 ZZZ= 0.0000 XYY= 2.2664 - parser_gaussian.py:0059 UNNAMED no| XXY= -2.1978 XXZ= 0.0000 XZZ= 0.6691 YZZ= -0.7702 - parser_gaussian.py:0059 UNNAMED no| YYZ= 0.0000 XYZ= 0.0000 - parser_gaussian.py:0059 UNNAMED no| Hexadecapole moment (field-independent basis, Debye-Ang**3): - parser_gaussian.py:0059 UNNAMED no| XXXX= -17.5557 YYYY= -59.6964 ZZZZ= -17.8826 XXXY= -1.0941 - parser_gaussian.py:0059 UNNAMED no| XXXZ= 0.0000 YYYX= -1.5256 YYYZ= 0.0000 ZZZX= 0.0000 - parser_gaussian.py:0059 UNNAMED no| ZZZY= 0.0000 XXYY= -11.3577 XXZZ= -6.2306 YYZZ= -13.1779 - parser_gaussian.py:0059 UNNAMED no| XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.8534 - parser_gaussian.py:0059 UNNAMED no| N-N= 4.019883116335D+01 E-N=-3.499157053808D+02 KE= 1.140997501530D+02 - parser_gaussian.py:0059 UNNAMED no| Symmetry A' KE= 1.074732867576D+02 - parser_gaussian.py:0059 UNNAMED no| Symmetry A" KE= 6.626463395432D+00 - parser_gaussian.py:0059 UNNAMED no| No NMR shielding tensors so no spin-rotation constants. - parser_gaussian.py:0059 UNNAMED no| Leave Link 601 at Wed Apr 24 20:08:35 2013, MaxMem= 33554432 cpu: 0.1 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l602.exe) - parser_gaussian.py:0059 UNNAMED no| FitSet: NAtFit= 6 NAtPot= 6 NAtFrz= 0 MDM= 10 TotChg= 0.00000 - parser_gaussian.py:0059 UNNAMED no| Breneman (CHELPG) radii used. - parser_gaussian.py:0059 UNNAMED no| Generate Potential Derived Charges using the Breneman model, NDens= 1. - parser_gaussian.py:0059 UNNAMED no| Grid spacing= 0.300 Box extension= 2.800 - parser_gaussian.py:0059 UNNAMED no| NStep X,Y,Z= 27 27 26 Total possible points= 18954 - parser_gaussian.py:0059 UNNAMED no| Number of Points to Fit= 5906 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| ********************************************************************** - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Electrostatic Properties Using The SCF Density - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| ********************************************************************** - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Atomic Center 1 is at -0.050283 -0.757778 0.000000 - parser_gaussian.py:0059 UNNAMED no| Atomic Center 2 is at 0.854814 -1.077778 0.000000 - parser_gaussian.py:0059 UNNAMED no| Atomic Center 3 is at -0.050283 0.672222 0.000000 - parser_gaussian.py:0059 UNNAMED no| Atomic Center 4 is at -1.077945 1.035556 0.000000 - parser_gaussian.py:0059 UNNAMED no| Atomic Center 5 is at 0.463548 1.035556 0.889981 - parser_gaussian.py:0059 UNNAMED no| Atomic Center 6 is at 0.463548 1.035556 -0.889981 - parser_gaussian.py:0059 UNNAMED no| 5906 points will be used for fitting atomic charges - parser_gaussian.py:0059 UNNAMED no| Fitting point charges to electrostatic potential - parser_gaussian.py:0059 UNNAMED no| Charges from ESP fit, RMS= 0.00225 RRMS= 0.12453: - parser_gaussian.py:0059 UNNAMED no| ESP charges: - parser_gaussian.py:0059 UNNAMED no| 1 - parser_gaussian.py:0059 UNNAMED no| 1 O -0.736307 - parser_gaussian.py:0059 UNNAMED no| 2 H 0.445539 - parser_gaussian.py:0059 UNNAMED no| 3 C 0.293667 - parser_gaussian.py:0059 UNNAMED no| 4 H 0.034071 - parser_gaussian.py:0059 UNNAMED no| 5 H -0.018485 - parser_gaussian.py:0059 UNNAMED no| 6 H -0.018485 - parser_gaussian.py:0059 UNNAMED no| Sum of ESP charges = 0.00000 - parser_gaussian.py:0059 UNNAMED no| ESP charges with hydrogens summed into heavy atoms: - parser_gaussian.py:0059 UNNAMED no| 1 - parser_gaussian.py:0059 UNNAMED no| 1 O -0.290768 - parser_gaussian.py:0059 UNNAMED no| 3 C 0.290768 - parser_gaussian.py:0059 UNNAMED no| Charge= 0.00000 Dipole= 1.6775 1.3073 0.0000 Tot= 2.1267 - parser_gaussian.py:0059 UNNAMED no| ----------------------------------------------------------------- - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Electrostatic Properties (Atomic Units) - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| ----------------------------------------------------------------- - parser_gaussian.py:0059 UNNAMED no| Center Electric -------- Electric Field -------- - parser_gaussian.py:0059 UNNAMED no| Potential X Y Z - parser_gaussian.py:0059 UNNAMED no| ----------------------------------------------------------------- - parser_gaussian.py:0059 UNNAMED no| 1 Atom -22.212822 - parser_gaussian.py:0059 UNNAMED no| 2 Atom -0.992056 - parser_gaussian.py:0059 UNNAMED no| 3 Atom -14.586733 - parser_gaussian.py:0059 UNNAMED no| 4 Atom -1.096839 - parser_gaussian.py:0059 UNNAMED no| 5 Atom -1.103084 - parser_gaussian.py:0059 UNNAMED no| 6 Atom -1.103084 - parser_gaussian.py:0059 UNNAMED no| ----------------------------------------------------------------- - parser_gaussian.py:0059 UNNAMED no| Leave Link 602 at Wed Apr 24 20:08:35 2013, MaxMem= 33554432 cpu: 0.1 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l9999.exe) - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Test job not archived. - parser_gaussian.py:0059 UNNAMED no| 1\1\GINC-ALTUV\SP\RHF\3-21G\C1H4O1\FRISCH\24-Apr-2013\0\\#p rhf/3-21g - parser_gaussian.py:0059 UNNAMED no| test geom=modela pop=chelpg\\Gaussian Test Job 200 (Part 5): Methanol - parser_gaussian.py:0059 UNNAMED no| charges via electrostatic potential fit with Brenneman grid\\0,1\O\H,1 - parser_gaussian.py:0059 UNNAMED no| ,0.96\C,1,1.43,2,109.47122063\H,3,1.09,1,109.47122063,2,180.,0\H,3,1.0 - parser_gaussian.py:0059 UNNAMED no| 9,1,109.47122063,2,-60.,0\H,3,1.09,1,109.47122063,2,60.,0\\Version=ES6 - parser_gaussian.py:0059 UNNAMED no| 4L-G09RevD.01\State=1-A'\HF=-114.396749\RMSD=8.389e-09\Dipole=0.709518 - parser_gaussian.py:0059 UNNAMED no| 6,0.,0.453236\Quadrupole=-1.2870475,-0.584731,1.8717785,0.,-1.0652141, - parser_gaussian.py:0059 UNNAMED no| 0.\PG=CS [SG(C1H2O1),X(H2)]\\@ - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| THE ONLY DIFFERENCE BETWEEN ECCENTRICS AND JOGGERS - parser_gaussian.py:0059 UNNAMED no| IS THAT JOGGERS WEAR SWEATBANDS WHEN THEY RUN IN THE RAIN. - parser_gaussian.py:0059 UNNAMED no| Job cpu time: 0 days 0 hours 0 minutes 1.3 seconds. - parser_gaussian.py:0059 UNNAMED no| File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 - parser_gaussian.py:0059 UNNAMED no| Normal termination of Gaussian 09 at Wed Apr 24 20:08:35 2013. - parser_gaussian.py:0059 UNNAMED no| Initial command: - parser_gaussian.py:0059 UNNAMED no| /mf/frisch/g09/l1.exe "/altuv/s0/scratch/Gau-34175.inp" -scrdir="/altuv/s0/scratch/" - parser_gaussian.py:0059 UNNAMED no| Default CPUs for threads: 0 - parser_gaussian.py:0059 newRun start| Entering Link 1 = /mf/frisch/g09/l1.exe PID= 34205. - parser_gaussian.py:0028 header start| Entering Link 1 = /mf/frisch/g09/l1.exe PID= 34205. - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, - parser_gaussian.py:0028 header no| Gaussian, Inc. All Rights Reserved. - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| This is part of the Gaussian(R) 09 program. It is based on - parser_gaussian.py:0028 header no| the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), - parser_gaussian.py:0028 header no| the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), - parser_gaussian.py:0028 header no| the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), - parser_gaussian.py:0028 header no| the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), - parser_gaussian.py:0028 header no| the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), - parser_gaussian.py:0028 header no| the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), - parser_gaussian.py:0028 header no| the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon - parser_gaussian.py:0028 header no| University), and the Gaussian 82(TM) system (copyright 1983, - parser_gaussian.py:0028 header no| Carnegie Mellon University). Gaussian is a federally registered - parser_gaussian.py:0028 header no| trademark of Gaussian, Inc. - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| This software contains proprietary and confidential information, - parser_gaussian.py:0028 header no| including trade secrets, belonging to Gaussian, Inc. - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| This software is provided under written license and may be - parser_gaussian.py:0028 header no| used, copied, transmitted, or stored only in accord with that - parser_gaussian.py:0028 header no| written license. - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| The following legend is applicable only to US Government - parser_gaussian.py:0028 header no| contracts under FAR: - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| RESTRICTED RIGHTS LEGEND - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| Use, reproduction and disclosure by the US Government is - parser_gaussian.py:0028 header no| subject to restrictions as set forth in subparagraphs (a) - parser_gaussian.py:0028 header no| and (c) of the Commercial Computer Software - Restricted - parser_gaussian.py:0028 header no| Rights clause in FAR 52.227-19. - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| Gaussian, Inc. - parser_gaussian.py:0028 header no| 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| --------------------------------------------------------------- - parser_gaussian.py:0028 header no| Warning -- This program may not be used in any manner that - parser_gaussian.py:0028 header no| competes with the business of Gaussian, Inc. or will provide - parser_gaussian.py:0028 header no| assistance to any competitor of Gaussian, Inc. The licensee - parser_gaussian.py:0028 header no| of this program is prohibited from giving any competitor of - parser_gaussian.py:0028 header no| Gaussian, Inc. access to this program. By using this program, - parser_gaussian.py:0028 header no| the user acknowledges that Gaussian, Inc. is engaged in the - parser_gaussian.py:0028 header no| business of creating and licensing software in the field of - parser_gaussian.py:0028 header no| computational chemistry and represents and warrants to the - parser_gaussian.py:0028 header no| licensee that it is not a competitor of Gaussian, Inc. and that - parser_gaussian.py:0028 header no| it will not use this program in any manner prohibited above. - parser_gaussian.py:0028 header no| --------------------------------------------------------------- - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| - parser_gaussian.py:0025 UNNAMED start| Cite this work as: - parser_gaussian.py:0026 UNNAMED start| Gaussian 09, Revision D.01, - parser_gaussian.py:0026 UNNAMED no| M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, - parser_gaussian.py:0026 UNNAMED no| M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, - parser_gaussian.py:0026 UNNAMED no| G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, - parser_gaussian.py:0026 UNNAMED no| A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, - parser_gaussian.py:0026 UNNAMED no| M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, - parser_gaussian.py:0026 UNNAMED no| Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., - parser_gaussian.py:0026 UNNAMED no| J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, - parser_gaussian.py:0026 UNNAMED no| K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, - parser_gaussian.py:0026 UNNAMED no| K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, - parser_gaussian.py:0026 UNNAMED no| M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, - parser_gaussian.py:0026 UNNAMED no| V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, - parser_gaussian.py:0026 UNNAMED no| O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, - parser_gaussian.py:0026 UNNAMED no| R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, - parser_gaussian.py:0026 UNNAMED no| P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, - parser_gaussian.py:0026 UNNAMED no| O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, - parser_gaussian.py:0026 UNNAMED no| and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. - parser_gaussian.py:0026 UNNAMED no| - parser_gaussian.py:0027 UNNAMED start| ****************************************** - parser_gaussian.py:0028 UNNAMED start| Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 - parser_gaussian.py:0028 UNNAMED no| 24-Apr-2013 - parser_gaussian.py:0028 UNNAMED no| ****************************************** - parser_gaussian.py:0028 UNNAMED no| SetSPE: set environment variable "MP_BIND" = "yes" - parser_gaussian.py:0028 UNNAMED no| SetSPE: set environment variable "MP_BLIST" = "0" - parser_gaussian.py:0028 UNNAMED no| -------------------------------------------------- - parser_gaussian.py:0028 UNNAMED no| #p rhf/3-21g test geom=modela pop=(chelpg,readrad) - parser_gaussian.py:0028 UNNAMED no| -------------------------------------------------- - parser_gaussian.py:0028 UNNAMED no| 1/29=4,38=1/1; - parser_gaussian.py:0028 UNNAMED no| 2/12=2,17=6,18=5,40=1/2; - parser_gaussian.py:0028 UNNAMED no| 3/5=5,11=1,16=1,25=1,30=1,116=1/1,2,3; - parser_gaussian.py:0028 UNNAMED no| 4//1; - parser_gaussian.py:0028 UNNAMED no| 5/5=2,38=5/2; - parser_gaussian.py:0028 UNNAMED no| 6/7=2,8=2,9=2,10=2,15=8,20=103,28=1/1,2; - parser_gaussian.py:0028 UNNAMED no| 99/5=1,9=1/99; - parser_gaussian.py:0028 UNNAMED no| Leave Link 1 at Wed Apr 24 20:08:35 2013, MaxMem= 0 cpu: 0.1 - parser_gaussian.py:0028 UNNAMED no| (Enter /mf/frisch/g09/l101.exe) - parser_gaussian.py:0028 UNNAMED no| ---------------------------------------------------------------------- - parser_gaussian.py:0028 UNNAMED no| Gaussian Test Job 200 (Part 6): Methanol charges via electrostatic pot - parser_gaussian.py:0028 UNNAMED no| ential fit with Brenneman grid - parser_gaussian.py:0028 UNNAMED no| ---------------------------------------------------------------------- - parser_gaussian.py:0049 ge_multiplicity start| Charge = 0 Multiplicity = 1 - parser_gaussian.py:0046 UNNAMED start| Charge = 0 Multiplicity = 1 - parser_gaussian.py:0046 UNNAMED no| Model A used to generate z-matrix: - parser_gaussian.py:0046 UNNAMED no| Short formula matrix: - parser_gaussian.py:0046 UNNAMED no| Atom Symbol Geom Angle Array F - parser_gaussian.py:0046 UNNAMED no| 1 O Bent 2 3 0 0 - parser_gaussian.py:0046 UNNAMED no| 2 H 1 0 0 0 - parser_gaussian.py:0046 UNNAMED no| 3 C Tetr 1 4 5 6 - parser_gaussian.py:0046 UNNAMED no| 4 H 3 0 0 0 - parser_gaussian.py:0046 UNNAMED no| 5 H 3 0 0 0 - parser_gaussian.py:0046 UNNAMED no| 6 H 3 0 0 0 - parser_gaussian.py:0046 UNNAMED no| Generated Z-Matrix: - parser_gaussian.py:0048 UNNAMED start| O - parser_gaussian.py:0048 UNNAMED no| H,1,R2 - parser_gaussian.py:0048 UNNAMED no| C,1,R3,2,A3 - parser_gaussian.py:0048 UNNAMED no| H,3,R4,1,A4,2,180.,0 - parser_gaussian.py:0048 UNNAMED no| H,3,R5,1,A5,2,D5,0 - parser_gaussian.py:0048 UNNAMED no| H,3,R5,1,A5,2,-D5,0 - parser_gaussian.py:0049 UNNAMED start| Variables: - parser_gaussian.py:0049 UNNAMED no| R2=0.96 - parser_gaussian.py:0049 UNNAMED no| R3=1.43 - parser_gaussian.py:0049 UNNAMED no| R4=1.09 - parser_gaussian.py:0049 UNNAMED no| R5=1.09 - parser_gaussian.py:0049 UNNAMED no| A3=109.47122063 - parser_gaussian.py:0049 UNNAMED no| A4=109.47122063 - parser_gaussian.py:0049 UNNAMED no| A5=109.47122063 - parser_gaussian.py:0049 UNNAMED no| D5=-60. - parser_gaussian.py:0049 UNNAMED no| 4 tetrahedral angles replaced. - parser_gaussian.py:0049 UNNAMED no| NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 - parser_gaussian.py:0049 UNNAMED no| NMic= 0 NMicF= 0. - parser_gaussian.py:0049 UNNAMED no| 4 tetrahedral angles replaced. - parser_gaussian.py:0049 UNNAMED no| Isotopes and Nuclear Properties: - parser_gaussian.py:0049 UNNAMED no| (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - parser_gaussian.py:0049 UNNAMED no| in nuclear magnetons) - parser_gaussian.py:0049 UNNAMED no| - parser_gaussian.py:0049 UNNAMED no| Atom 1 2 3 4 5 6 - parser_gaussian.py:0049 UNNAMED no| IAtWgt= 16 1 12 1 1 1 - parser_gaussian.py:0049 UNNAMED no| AtmWgt= 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 - parser_gaussian.py:0049 UNNAMED no| NucSpn= 0 1 0 1 1 1 - parser_gaussian.py:0049 UNNAMED no| AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - parser_gaussian.py:0049 UNNAMED no| NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - parser_gaussian.py:0049 UNNAMED no| NMagM= 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 - parser_gaussian.py:0049 UNNAMED no| AtZNuc= 8.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 - parser_gaussian.py:0049 UNNAMED no| Leave Link 101 at Wed Apr 24 20:08:35 2013, MaxMem= 33554432 cpu: 0.2 - parser_gaussian.py:0049 UNNAMED no| (Enter /mf/frisch/g09/l202.exe) - parser_gaussian.py:0056 geometry start| Input orientation:  - parser_gaussian.py:0056 geometry no| --------------------------------------------------------------------- - parser_gaussian.py:0056 geometry no| Center Atomic Atomic Coordinates (Angstroms) - parser_gaussian.py:0056 geometry no| Number Number Type X Y Z - parser_gaussian.py:0056 geometry no| --------------------------------------------------------------------- - parser_gaussian.py:0056 UNNAMED start| 1 8 0 0.000000 0.000000 0.000000 - parser_gaussian.py:0056 UNNAMED start| 2 1 0 0.000000 0.000000 0.960000 - parser_gaussian.py:0056 UNNAMED start| 3 6 0 1.348217 0.000000 -0.476667 - parser_gaussian.py:0056 UNNAMED start| 4 1 0 1.348217 0.000000 -1.566667 - parser_gaussian.py:0056 UNNAMED start| 5 1 0 1.862048 0.889981 -0.113333 - parser_gaussian.py:0056 UNNAMED start| 6 1 0 1.862048 -0.889981 -0.113333 - parser_gaussian.py:0056 UNNAMED no| --------------------------------------------------------------------- - parser_gaussian.py:0056 UNNAMED no| Distance matrix (angstroms): - parser_gaussian.py:0056 UNNAMED no| 1 2 3 4 5 - parser_gaussian.py:0056 UNNAMED no| 1 O 0.000000 - parser_gaussian.py:0056 UNNAMED no| 2 H 0.960000 0.000000 - parser_gaussian.py:0056 UNNAMED no| 3 C 1.430000 1.970203 0.000000 - parser_gaussian.py:0056 UNNAMED no| 4 H 2.066914 2.863867 1.090000 0.000000 - parser_gaussian.py:0056 UNNAMED no| 5 H 2.066914 2.326227 1.090000 1.779963 0.000000 - parser_gaussian.py:0056 UNNAMED no| 6 H 2.066914 2.326227 1.090000 1.779963 1.779963 - parser_gaussian.py:0056 UNNAMED no| 6 - parser_gaussian.py:0056 UNNAMED no| 6 H 0.000000 - parser_gaussian.py:0059 UNNAMED start| Stoichiometry CH4O - parser_gaussian.py:0059 UNNAMED no| Framework group CS[SG(CH2O),X(H2)] - parser_gaussian.py:0059 UNNAMED no| Deg. of freedom 8 - parser_gaussian.py:0059 UNNAMED no| Full point group CS NOp 2 - parser_gaussian.py:0059 UNNAMED no| Largest Abelian subgroup CS NOp 2 - parser_gaussian.py:0059 UNNAMED no| Largest concise Abelian subgroup CS NOp 2 - parser_gaussian.py:0059 UNNAMED no| Standard orientation: - parser_gaussian.py:0059 UNNAMED no| --------------------------------------------------------------------- - parser_gaussian.py:0059 UNNAMED no| Center Atomic Atomic Coordinates (Angstroms) - parser_gaussian.py:0059 UNNAMED no| Number Number Type X Y Z - parser_gaussian.py:0059 UNNAMED no| --------------------------------------------------------------------- - parser_gaussian.py:0059 UNNAMED no| 1 8 0 -0.050283 -0.757778 0.000000 - parser_gaussian.py:0059 UNNAMED no| 2 1 0 0.854814 -1.077778 0.000000 - parser_gaussian.py:0059 UNNAMED no| 3 6 0 -0.050283 0.672222 0.000000 - parser_gaussian.py:0059 UNNAMED no| 4 1 0 -1.077945 1.035556 0.000000 - parser_gaussian.py:0059 UNNAMED no| 5 1 0 0.463548 1.035556 0.889981 - parser_gaussian.py:0059 UNNAMED no| 6 1 0 0.463548 1.035556 -0.889981 - parser_gaussian.py:0059 UNNAMED no| --------------------------------------------------------------------- - parser_gaussian.py:0059 UNNAMED no| Rotational constants (GHZ): 128.2399015 24.6015268 23.7373947 - parser_gaussian.py:0059 UNNAMED no| Leave Link 202 at Wed Apr 24 20:08:35 2013, MaxMem= 33554432 cpu: 0.0 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l301.exe) - parser_gaussian.py:0059 UNNAMED no| Standard basis: 3-21G (6D, 7F) - parser_gaussian.py:0059 UNNAMED no| Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - parser_gaussian.py:0059 UNNAMED no| There are 20 symmetry adapted cartesian basis functions of A' symmetry. - parser_gaussian.py:0059 UNNAMED no| There are 6 symmetry adapted cartesian basis functions of A" symmetry. - parser_gaussian.py:0059 UNNAMED no| There are 20 symmetry adapted basis functions of A' symmetry. - parser_gaussian.py:0059 UNNAMED no| There are 6 symmetry adapted basis functions of A" symmetry. - parser_gaussian.py:0059 UNNAMED no| 26 basis functions, 42 primitive gaussians, 26 cartesian basis functions - parser_gaussian.py:0059 UNNAMED no| 9 alpha electrons 9 beta electrons - parser_gaussian.py:0059 UNNAMED no| nuclear repulsion energy 40.1988311633 Hartrees. - parser_gaussian.py:0059 UNNAMED no| IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 - parser_gaussian.py:0059 UNNAMED no| ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - parser_gaussian.py:0059 UNNAMED no| IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - parser_gaussian.py:0059 UNNAMED no| NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F - parser_gaussian.py:0059 UNNAMED no| Integral buffers will be 131072 words long. - parser_gaussian.py:0059 UNNAMED no| Raffenetti 1 integral format. - parser_gaussian.py:0059 UNNAMED no| Two-electron integral symmetry is turned on. - parser_gaussian.py:0059 UNNAMED no| Leave Link 301 at Wed Apr 24 20:08:35 2013, MaxMem= 33554432 cpu: 0.1 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l302.exe) - parser_gaussian.py:0059 UNNAMED no| NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - parser_gaussian.py:0059 UNNAMED no| NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - parser_gaussian.py:0059 UNNAMED no| One-electron integrals computed using PRISM. - parser_gaussian.py:0059 UNNAMED no| One-electron integral symmetry used in STVInt - parser_gaussian.py:0059 UNNAMED no| NBasis= 26 RedAO= T EigKep= 3.91D-02 NBF= 20 6 - parser_gaussian.py:0059 UNNAMED no| NBsUse= 26 1.00D-06 EigRej= -1.00D+00 NBFU= 20 6 - parser_gaussian.py:0059 UNNAMED no| Leave Link 302 at Wed Apr 24 20:08:35 2013, MaxMem= 33554432 cpu: 0.1 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l303.exe) - parser_gaussian.py:0059 UNNAMED no| DipDrv: MaxL=1. - parser_gaussian.py:0059 UNNAMED no| Leave Link 303 at Wed Apr 24 20:08:35 2013, MaxMem= 33554432 cpu: 0.0 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l401.exe) - parser_gaussian.py:0059 UNNAMED no| ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - parser_gaussian.py:0059 UNNAMED no| Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. - parser_gaussian.py:0059 UNNAMED no| HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - parser_gaussian.py:0059 UNNAMED no| ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - parser_gaussian.py:0059 UNNAMED no| FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - parser_gaussian.py:0059 UNNAMED no| NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - parser_gaussian.py:0059 UNNAMED no| wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - parser_gaussian.py:0059 UNNAMED no| NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - parser_gaussian.py:0059 UNNAMED no| Petite list used in FoFCou. - parser_gaussian.py:0059 UNNAMED no| Harris En= -114.568817072228 - parser_gaussian.py:0059 UNNAMED no| JPrj=0 DoOrth=F DoCkMO=F. - parser_gaussian.py:0059 UNNAMED no| Initial guess orbital symmetries: - parser_gaussian.py:0059 UNNAMED no| Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") - parser_gaussian.py:0059 UNNAMED no| Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') - parser_gaussian.py:0059 UNNAMED no| (A") (A') (A") (A') (A') (A') (A') - parser_gaussian.py:0059 UNNAMED no| The electronic state of the initial guess is 1-A'. - parser_gaussian.py:0059 UNNAMED no| Leave Link 401 at Wed Apr 24 20:08:36 2013, MaxMem= 33554432 cpu: 0.1 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l502.exe) - parser_gaussian.py:0059 UNNAMED no| Closed shell SCF: - parser_gaussian.py:0059 UNNAMED no| Using DIIS extrapolation, IDIIS= 1040. - parser_gaussian.py:0059 UNNAMED no| Integral symmetry usage will be decided dynamically. - parser_gaussian.py:0059 UNNAMED no| Keep R1 ints in memory in symmetry-blocked form, NReq=890336. - parser_gaussian.py:0059 UNNAMED no| IVT= 20986 IEndB= 20986 NGot= 33554432 MDV= 33498375 - parser_gaussian.py:0059 UNNAMED no| LenX= 33498375 LenY= 33497258 - parser_gaussian.py:0059 UNNAMED no| Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - parser_gaussian.py:0059 UNNAMED no| Requested convergence on MAX density matrix=1.00D-06. - parser_gaussian.py:0059 UNNAMED no| Requested convergence on energy=1.00D-06. - parser_gaussian.py:0059 UNNAMED no| No special actions if energy rises. - parser_gaussian.py:0059 UNNAMED no| FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - parser_gaussian.py:0059 UNNAMED no| NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - parser_gaussian.py:0059 UNNAMED no| wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - parser_gaussian.py:0059 UNNAMED no| NMat0= 1 NMatS0= 351 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - parser_gaussian.py:0059 UNNAMED no| Petite list used in FoFCou. - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 1 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.309036380068 - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 5.76D-02 at cycle 1 NSaved= 1. - parser_gaussian.py:0059 UNNAMED no| NSaved= 1 IEnMin= 1 EnMin= -114.309036380068 IErMin= 1 ErrMin= 5.76D-02 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 5.76D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-01 BMatP= 1.32D-01 - parser_gaussian.py:0059 UNNAMED no| IDIUse=3 WtCom= 4.24D-01 WtEn= 5.76D-01 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: 0.100D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff-En: 0.100D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: 0.100D+01 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.681 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| GapD= 0.681 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. - parser_gaussian.py:0059 UNNAMED no| RMSDP=1.18D-02 MaxDP=6.74D-02 OVMax= 8.45D-02 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 2 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.383966129652 Delta-E= -0.074929749584 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 2.84D-02 at cycle 2 NSaved= 2. - parser_gaussian.py:0059 UNNAMED no| NSaved= 2 IEnMin= 2 EnMin= -114.383966129652 IErMin= 2 ErrMin= 2.84D-02 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 2.84D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-02 BMatP= 1.32D-01 - parser_gaussian.py:0059 UNNAMED no| IDIUse=3 WtCom= 7.16D-01 WtEn= 2.84D-01 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: 0.237D+00 0.763D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-En: 0.000D+00 0.100D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: 0.170D+00 0.830D+00 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.713 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=4.01D-03 MaxDP=2.49D-02 DE=-7.49D-02 OVMax= 2.22D-02 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 3 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396116257297 Delta-E= -0.012150127645 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 6.24D-03 at cycle 3 NSaved= 3. - parser_gaussian.py:0059 UNNAMED no| NSaved= 3 IEnMin= 3 EnMin= -114.396116257297 IErMin= 3 ErrMin= 6.24D-03 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 6.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-04 BMatP= 1.97D-02 - parser_gaussian.py:0059 UNNAMED no| IDIUse=3 WtCom= 9.38D-01 WtEn= 6.24D-02 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: -0.151D-01 0.141D+00 0.875D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: -0.142D-01 0.132D+00 0.882D+00 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.693 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=7.68D-04 MaxDP=5.74D-03 DE=-1.22D-02 OVMax= 6.26D-03 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 4 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396717982642 Delta-E= -0.000601725344 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 1.29D-03 at cycle 4 NSaved= 4. - parser_gaussian.py:0059 UNNAMED no| NSaved= 4 IEnMin= 4 EnMin= -114.396717982642 IErMin= 4 ErrMin= 1.29D-03 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 1.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-05 BMatP= 8.87D-04 - parser_gaussian.py:0059 UNNAMED no| IDIUse=3 WtCom= 9.87D-01 WtEn= 1.29D-02 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: -0.767D-02 0.111D-01 0.221D+00 0.775D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: -0.757D-02 0.110D-01 0.218D+00 0.778D+00 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.695 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=1.72D-04 MaxDP=1.04D-03 DE=-6.02D-04 OVMax= 1.28D-03 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 5 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396746931188 Delta-E= -0.000028948547 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 2.35D-04 at cycle 5 NSaved= 5. - parser_gaussian.py:0059 UNNAMED no| NSaved= 5 IEnMin= 5 EnMin= -114.396746931188 IErMin= 5 ErrMin= 2.35D-04 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 2.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 3.72D-05 - parser_gaussian.py:0059 UNNAMED no| IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: 0.255D-02-0.144D-01-0.103D+00-0.135D+00 0.125D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: 0.254D-02-0.144D-01-0.103D+00-0.135D+00 0.125D+01 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.695 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=7.30D-05 MaxDP=3.57D-04 DE=-2.89D-05 OVMax= 5.04D-04 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 6 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396748964007 Delta-E= -0.000002032819 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 4.17D-05 at cycle 6 NSaved= 6. - parser_gaussian.py:0059 UNNAMED no| NSaved= 6 IEnMin= 6 EnMin= -114.396748964007 IErMin= 6 ErrMin= 4.17D-05 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 4.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-08 BMatP= 1.20D-06 - parser_gaussian.py:0059 UNNAMED no| IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: -0.633D-03 0.408D-02 0.283D-01 0.226D-01-0.368D+00 0.131D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: -0.633D-03 0.408D-02 0.283D-01 0.226D-01-0.368D+00 0.131D+01 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.695 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=1.06D-05 MaxDP=5.86D-05 DE=-2.03D-06 OVMax= 6.26D-05 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 7 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396748991047 Delta-E= -0.000000027040 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 3.17D-06 at cycle 7 NSaved= 7. - parser_gaussian.py:0059 UNNAMED no| NSaved= 7 IEnMin= 7 EnMin= -114.396748991047 IErMin= 7 ErrMin= 3.17D-06 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 3.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-10 BMatP= 1.36D-08 - parser_gaussian.py:0059 UNNAMED no| IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: 0.135D-03-0.894D-03-0.631D-02-0.439D-02 0.845D-01-0.375D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: 0.130D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: 0.135D-03-0.894D-03-0.631D-02-0.439D-02 0.845D-01-0.375D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff: 0.130D+01 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.695 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=1.57D-06 MaxDP=8.59D-06 DE=-2.70D-08 OVMax= 1.21D-05 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 8 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396748991572 Delta-E= -0.000000000525 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 4.88D-07 at cycle 8 NSaved= 8. - parser_gaussian.py:0059 UNNAMED no| NSaved= 8 IEnMin= 8 EnMin= -114.396748991572 IErMin= 8 ErrMin= 4.88D-07 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 4.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.61D-12 BMatP= 2.03D-10 - parser_gaussian.py:0059 UNNAMED no| IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: -0.201D-04 0.135D-03 0.964D-03 0.293D-03-0.126D-01 0.683D-01 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: -0.356D+00 0.130D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: -0.201D-04 0.135D-03 0.964D-03 0.293D-03-0.126D-01 0.683D-01 - parser_gaussian.py:0059 UNNAMED no| Coeff: -0.356D+00 0.130D+01 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.695 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=2.57D-07 MaxDP=1.07D-06 DE=-5.25D-10 OVMax= 2.52D-06 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 9 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396748991590 Delta-E= -0.000000000017 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 1.25D-07 at cycle 9 NSaved= 9. - parser_gaussian.py:0059 UNNAMED no| NSaved= 9 IEnMin= 9 EnMin= -114.396748991590 IErMin= 9 ErrMin= 1.25D-07 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-13 BMatP= 7.61D-12 - parser_gaussian.py:0059 UNNAMED no| IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: 0.531D-05-0.365D-04-0.260D-03-0.973D-05 0.331D-02-0.199D-01 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: 0.122D+00-0.596D+00 0.149D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: 0.531D-05-0.365D-04-0.260D-03-0.973D-05 0.331D-02-0.199D-01 - parser_gaussian.py:0059 UNNAMED no| Coeff: 0.122D+00-0.596D+00 0.149D+01 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.695 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=6.25D-08 MaxDP=5.39D-07 DE=-1.73D-11 OVMax= 7.11D-07 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 10 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396748991590 Delta-E= -0.000000000001 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 1.52D-08 at cycle 10 NSaved= 10. - parser_gaussian.py:0059 UNNAMED no| NSaved=10 IEnMin=10 EnMin= -114.396748991590 IErMin=10 ErrMin= 1.52D-08 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 1.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-15 BMatP= 2.65D-13 - parser_gaussian.py:0059 UNNAMED no| IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: -0.101D-05 0.694D-05 0.508D-04-0.115D-04-0.643D-03 0.431D-02 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: -0.288D-01 0.155D+00-0.495D+00 0.136D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: -0.101D-05 0.694D-05 0.508D-04-0.115D-04-0.643D-03 0.431D-02 - parser_gaussian.py:0059 UNNAMED no| Coeff: -0.288D-01 0.155D+00-0.495D+00 0.136D+01 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.695 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=8.39D-09 MaxDP=6.53D-08 DE=-8.81D-13 OVMax= 8.64D-08 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| SCF Done: E(RHF) = -114.396748992 A.U. after 10 cycles - parser_gaussian.py:0059 UNNAMED no| NFock= 10 Conv=0.84D-08 -V/T= 2.0026 - parser_gaussian.py:0059 UNNAMED no| KE= 1.140997501530D+02 PE=-3.499157053050D+02 EE= 8.122037499706D+01 - parser_gaussian.py:0059 UNNAMED no| Leave Link 502 at Wed Apr 24 20:08:36 2013, MaxMem= 33554432 cpu: 0.1 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l601.exe) - parser_gaussian.py:0059 UNNAMED no| Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| ********************************************************************** - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Population analysis using the SCF density. - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| ********************************************************************** - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Orbital symmetries: - parser_gaussian.py:0059 UNNAMED no| Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") - parser_gaussian.py:0059 UNNAMED no| Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') - parser_gaussian.py:0059 UNNAMED no| (A") (A') (A') (A") (A') (A') (A') - parser_gaussian.py:0059 UNNAMED no| The electronic state is 1-A'. - parser_gaussian.py:0059 UNNAMED no| Alpha occ. eigenvalues -- -20.43245 -11.21389 -1.33982 -0.92345 -0.66884 - parser_gaussian.py:0059 UNNAMED no| Alpha occ. eigenvalues -- -0.61671 -0.58285 -0.47795 -0.43163 - parser_gaussian.py:0059 UNNAMED no| Alpha virt. eigenvalues -- 0.26338 0.31625 0.34844 0.35134 0.42610 - parser_gaussian.py:0059 UNNAMED no| Alpha virt. eigenvalues -- 0.95292 0.96460 0.96971 1.24569 1.29781 - parser_gaussian.py:0059 UNNAMED no| Alpha virt. eigenvalues -- 1.31567 1.36267 1.87928 1.88085 1.98004 - parser_gaussian.py:0059 UNNAMED no| Alpha virt. eigenvalues -- 2.14734 3.34419 - parser_gaussian.py:0059 UNNAMED no| Condensed to atoms (all electrons): - parser_gaussian.py:0059 UNNAMED no| 1 2 3 4 5 6 - parser_gaussian.py:0059 UNNAMED no| 1 O 8.286163 0.269799 0.225875 -0.025768 -0.036490 -0.036490 - parser_gaussian.py:0059 UNNAMED no| 2 H 0.269799 0.407528 -0.050058 0.004422 -0.003083 -0.003083 - parser_gaussian.py:0059 UNNAMED no| 3 C 0.225875 -0.050058 5.001248 0.371574 0.355156 0.355156 - parser_gaussian.py:0059 UNNAMED no| 4 H -0.025768 0.004422 0.371574 0.499730 -0.032717 -0.032717 - parser_gaussian.py:0059 UNNAMED no| 5 H -0.036490 -0.003083 0.355156 -0.032717 0.582797 -0.041707 - parser_gaussian.py:0059 UNNAMED no| 6 H -0.036490 -0.003083 0.355156 -0.032717 -0.041707 0.582797 - parser_gaussian.py:0059 UNNAMED no| Mulliken charges: - parser_gaussian.py:0059 UNNAMED no| 1 - parser_gaussian.py:0059 UNNAMED no| 1 O -0.683087 - parser_gaussian.py:0059 UNNAMED no| 2 H 0.374476 - parser_gaussian.py:0059 UNNAMED no| 3 C -0.258951 - parser_gaussian.py:0059 UNNAMED no| 4 H 0.215476 - parser_gaussian.py:0059 UNNAMED no| 5 H 0.176043 - parser_gaussian.py:0059 UNNAMED no| 6 H 0.176043 - parser_gaussian.py:0059 UNNAMED no| Sum of Mulliken charges = 0.00000 - parser_gaussian.py:0059 UNNAMED no| Mulliken charges with hydrogens summed into heavy atoms: - parser_gaussian.py:0059 UNNAMED no| 1 - parser_gaussian.py:0059 UNNAMED no| 1 O -0.308611 - parser_gaussian.py:0059 UNNAMED no| 3 C 0.308611 - parser_gaussian.py:0059 UNNAMED no| Electronic spatial extent (au): = 84.1384 - parser_gaussian.py:0059 UNNAMED no| Charge= 0.0000 electrons - parser_gaussian.py:0059 UNNAMED no| Dipole moment (field-independent basis, Debye): - parser_gaussian.py:0059 UNNAMED no| X= 1.6873 Y= 1.3163 Z= 0.0000 Tot= 2.1400 - parser_gaussian.py:0059 UNNAMED no| Quadrupole moment (field-independent basis, Debye-Ang): - parser_gaussian.py:0059 UNNAMED no| XX= -11.5600 YY= -13.0635 ZZ= -13.4915 - parser_gaussian.py:0059 UNNAMED no| XY= -2.4496 XZ= 0.0000 YZ= 0.0000 - parser_gaussian.py:0059 UNNAMED no| Traceless Quadrupole moment (field-independent basis, Debye-Ang): - parser_gaussian.py:0059 UNNAMED no| XX= 1.1450 YY= -0.3585 ZZ= -0.7865 - parser_gaussian.py:0059 UNNAMED no| XY= -2.4496 XZ= 0.0000 YZ= 0.0000 - parser_gaussian.py:0059 UNNAMED no| Octapole moment (field-independent basis, Debye-Ang**2): - parser_gaussian.py:0059 UNNAMED no| XXX= 1.0868 YYY= -3.8959 ZZZ= 0.0000 XYY= 2.2664 - parser_gaussian.py:0059 UNNAMED no| XXY= -2.1978 XXZ= 0.0000 XZZ= 0.6691 YZZ= -0.7702 - parser_gaussian.py:0059 UNNAMED no| YYZ= 0.0000 XYZ= 0.0000 - parser_gaussian.py:0059 UNNAMED no| Hexadecapole moment (field-independent basis, Debye-Ang**3): - parser_gaussian.py:0059 UNNAMED no| XXXX= -17.5557 YYYY= -59.6964 ZZZZ= -17.8826 XXXY= -1.0941 - parser_gaussian.py:0059 UNNAMED no| XXXZ= 0.0000 YYYX= -1.5256 YYYZ= 0.0000 ZZZX= 0.0000 - parser_gaussian.py:0059 UNNAMED no| ZZZY= 0.0000 XXYY= -11.3577 XXZZ= -6.2306 YYZZ= -13.1779 - parser_gaussian.py:0059 UNNAMED no| XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.8534 - parser_gaussian.py:0059 UNNAMED no| N-N= 4.019883116335D+01 E-N=-3.499157053808D+02 KE= 1.140997501530D+02 - parser_gaussian.py:0059 UNNAMED no| Symmetry A' KE= 1.074732867576D+02 - parser_gaussian.py:0059 UNNAMED no| Symmetry A" KE= 6.626463395432D+00 - parser_gaussian.py:0059 UNNAMED no| No NMR shielding tensors so no spin-rotation constants. - parser_gaussian.py:0059 UNNAMED no| Leave Link 601 at Wed Apr 24 20:08:36 2013, MaxMem= 33554432 cpu: 0.1 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l602.exe) - parser_gaussian.py:0059 UNNAMED no| FitSet: NAtFit= 6 NAtPot= 6 NAtFrz= 0 MDM= 10 TotChg= 0.00000 - parser_gaussian.py:0059 UNNAMED no| Breneman (CHELPG) radii used. - parser_gaussian.py:0059 UNNAMED no| Read replacement radii for each type of atom: - parser_gaussian.py:0059 UNNAMED no| Rad(1) = 1.100000000000D+00 - parser_gaussian.py:0059 UNNAMED no| Atom Element Radius - parser_gaussian.py:0059 UNNAMED no| 1 8 1.70 - parser_gaussian.py:0059 UNNAMED no| 2 1 1.10 - parser_gaussian.py:0059 UNNAMED no| 3 6 1.50 - parser_gaussian.py:0059 UNNAMED no| 4 1 1.10 - parser_gaussian.py:0059 UNNAMED no| 5 1 1.10 - parser_gaussian.py:0059 UNNAMED no| 6 1 1.10 - parser_gaussian.py:0059 UNNAMED no| Generate Potential Derived Charges using the Breneman model, NDens= 1. - parser_gaussian.py:0059 UNNAMED no| Grid spacing= 0.300 Box extension= 2.800 - parser_gaussian.py:0059 UNNAMED no| NStep X,Y,Z= 27 27 26 Total possible points= 18954 - parser_gaussian.py:0059 UNNAMED no| Number of Points to Fit= 6496 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| ********************************************************************** - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Electrostatic Properties Using The SCF Density - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| ********************************************************************** - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Atomic Center 1 is at -0.050283 -0.757778 0.000000 - parser_gaussian.py:0059 UNNAMED no| Atomic Center 2 is at 0.854814 -1.077778 0.000000 - parser_gaussian.py:0059 UNNAMED no| Atomic Center 3 is at -0.050283 0.672222 0.000000 - parser_gaussian.py:0059 UNNAMED no| Atomic Center 4 is at -1.077945 1.035556 0.000000 - parser_gaussian.py:0059 UNNAMED no| Atomic Center 5 is at 0.463548 1.035556 0.889981 - parser_gaussian.py:0059 UNNAMED no| Atomic Center 6 is at 0.463548 1.035556 -0.889981 - parser_gaussian.py:0059 UNNAMED no| 6496 points will be used for fitting atomic charges - parser_gaussian.py:0059 UNNAMED no| Fitting point charges to electrostatic potential - parser_gaussian.py:0059 UNNAMED no| Charges from ESP fit, RMS= 0.00322 RRMS= 0.16730: - parser_gaussian.py:0059 UNNAMED no| ESP charges: - parser_gaussian.py:0059 UNNAMED no| 1 - parser_gaussian.py:0059 UNNAMED no| 1 O -0.732317 - parser_gaussian.py:0059 UNNAMED no| 2 H 0.445208 - parser_gaussian.py:0059 UNNAMED no| 3 C 0.248126 - parser_gaussian.py:0059 UNNAMED no| 4 H 0.046970 - parser_gaussian.py:0059 UNNAMED no| 5 H -0.003994 - parser_gaussian.py:0059 UNNAMED no| 6 H -0.003994 - parser_gaussian.py:0059 UNNAMED no| Sum of ESP charges = 0.00000 - parser_gaussian.py:0059 UNNAMED no| ESP charges with hydrogens summed into heavy atoms: - parser_gaussian.py:0059 UNNAMED no| 1 - parser_gaussian.py:0059 UNNAMED no| 1 O -0.287109 - parser_gaussian.py:0059 UNNAMED no| 3 C 0.287109 - parser_gaussian.py:0059 UNNAMED no| Charge= 0.00000 Dipole= 1.6839 1.3558 0.0000 Tot= 2.1619 - parser_gaussian.py:0059 UNNAMED no| ----------------------------------------------------------------- - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Electrostatic Properties (Atomic Units) - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| ----------------------------------------------------------------- - parser_gaussian.py:0059 UNNAMED no| Center Electric -------- Electric Field -------- - parser_gaussian.py:0059 UNNAMED no| Potential X Y Z - parser_gaussian.py:0059 UNNAMED no| ----------------------------------------------------------------- - parser_gaussian.py:0059 UNNAMED no| 1 Atom -22.212822 - parser_gaussian.py:0059 UNNAMED no| 2 Atom -0.992056 - parser_gaussian.py:0059 UNNAMED no| 3 Atom -14.586733 - parser_gaussian.py:0059 UNNAMED no| 4 Atom -1.096839 - parser_gaussian.py:0059 UNNAMED no| 5 Atom -1.103084 - parser_gaussian.py:0059 UNNAMED no| 6 Atom -1.103084 - parser_gaussian.py:0059 UNNAMED no| ----------------------------------------------------------------- - parser_gaussian.py:0059 UNNAMED no| Leave Link 602 at Wed Apr 24 20:08:36 2013, MaxMem= 33554432 cpu: 0.1 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l9999.exe) - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Test job not archived. - parser_gaussian.py:0059 UNNAMED no| 1\1\GINC-ALTUV\SP\RHF\3-21G\C1H4O1\FRISCH\24-Apr-2013\0\\#p rhf/3-21g - parser_gaussian.py:0059 UNNAMED no| test geom=modela pop=(chelpg,readrad)\\Gaussian Test Job 200 (Part 6): - parser_gaussian.py:0059 UNNAMED no| Methanol charges via electrostatic potential fit with Brenneman grid\ - parser_gaussian.py:0059 UNNAMED no| \0,1\O\H,1,0.96\C,1,1.43,2,109.47122063\H,3,1.09,1,109.47122063,2,180. - parser_gaussian.py:0059 UNNAMED no| ,0\H,3,1.09,1,109.47122063,2,-60.,0\H,3,1.09,1,109.47122063,2,60.,0\\V - parser_gaussian.py:0059 UNNAMED no| ersion=ES64L-G09RevD.01\State=1-A'\HF=-114.396749\RMSD=8.389e-09\Dipol - parser_gaussian.py:0059 UNNAMED no| e=0.7095186,0.,0.453236\Quadrupole=-1.2870475,-0.584731,1.8717785,0.,- - parser_gaussian.py:0059 UNNAMED no| 1.0652141,0.\PG=CS [SG(C1H2O1),X(H2)]\\@ - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| OPTIMIST - A PESSIMIST WHO LACKS EXPERIENCE - parser_gaussian.py:0059 UNNAMED no| Job cpu time: 0 days 0 hours 0 minutes 1.3 seconds. - parser_gaussian.py:0059 UNNAMED no| File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 - parser_gaussian.py:0059 UNNAMED no| Normal termination of Gaussian 09 at Wed Apr 24 20:08:36 2013. - parser_gaussian.py:0059 UNNAMED no| Initial command: - parser_gaussian.py:0059 UNNAMED no| /mf/frisch/g09/l1.exe "/altuv/s0/scratch/Gau-34175.inp" -scrdir="/altuv/s0/scratch/" - parser_gaussian.py:0059 UNNAMED no| Default CPUs for threads: 0 - parser_gaussian.py:0059 newRun start| Entering Link 1 = /mf/frisch/g09/l1.exe PID= 34206. - parser_gaussian.py:0028 header start| Entering Link 1 = /mf/frisch/g09/l1.exe PID= 34206. - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, - parser_gaussian.py:0028 header no| Gaussian, Inc. All Rights Reserved. - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| This is part of the Gaussian(R) 09 program. It is based on - parser_gaussian.py:0028 header no| the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), - parser_gaussian.py:0028 header no| the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), - parser_gaussian.py:0028 header no| the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), - parser_gaussian.py:0028 header no| the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), - parser_gaussian.py:0028 header no| the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), - parser_gaussian.py:0028 header no| the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), - parser_gaussian.py:0028 header no| the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon - parser_gaussian.py:0028 header no| University), and the Gaussian 82(TM) system (copyright 1983, - parser_gaussian.py:0028 header no| Carnegie Mellon University). Gaussian is a federally registered - parser_gaussian.py:0028 header no| trademark of Gaussian, Inc. - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| This software contains proprietary and confidential information, - parser_gaussian.py:0028 header no| including trade secrets, belonging to Gaussian, Inc. - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| This software is provided under written license and may be - parser_gaussian.py:0028 header no| used, copied, transmitted, or stored only in accord with that - parser_gaussian.py:0028 header no| written license. - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| The following legend is applicable only to US Government - parser_gaussian.py:0028 header no| contracts under FAR: - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| RESTRICTED RIGHTS LEGEND - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| Use, reproduction and disclosure by the US Government is - parser_gaussian.py:0028 header no| subject to restrictions as set forth in subparagraphs (a) - parser_gaussian.py:0028 header no| and (c) of the Commercial Computer Software - Restricted - parser_gaussian.py:0028 header no| Rights clause in FAR 52.227-19. - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| Gaussian, Inc. - parser_gaussian.py:0028 header no| 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| --------------------------------------------------------------- - parser_gaussian.py:0028 header no| Warning -- This program may not be used in any manner that - parser_gaussian.py:0028 header no| competes with the business of Gaussian, Inc. or will provide - parser_gaussian.py:0028 header no| assistance to any competitor of Gaussian, Inc. The licensee - parser_gaussian.py:0028 header no| of this program is prohibited from giving any competitor of - parser_gaussian.py:0028 header no| Gaussian, Inc. access to this program. By using this program, - parser_gaussian.py:0028 header no| the user acknowledges that Gaussian, Inc. is engaged in the - parser_gaussian.py:0028 header no| business of creating and licensing software in the field of - parser_gaussian.py:0028 header no| computational chemistry and represents and warrants to the - parser_gaussian.py:0028 header no| licensee that it is not a competitor of Gaussian, Inc. and that - parser_gaussian.py:0028 header no| it will not use this program in any manner prohibited above. - parser_gaussian.py:0028 header no| --------------------------------------------------------------- - parser_gaussian.py:0028 header no| - parser_gaussian.py:0028 header no| - parser_gaussian.py:0025 UNNAMED start| Cite this work as: - parser_gaussian.py:0026 UNNAMED start| Gaussian 09, Revision D.01, - parser_gaussian.py:0026 UNNAMED no| M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, - parser_gaussian.py:0026 UNNAMED no| M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, - parser_gaussian.py:0026 UNNAMED no| G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, - parser_gaussian.py:0026 UNNAMED no| A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, - parser_gaussian.py:0026 UNNAMED no| M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, - parser_gaussian.py:0026 UNNAMED no| Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., - parser_gaussian.py:0026 UNNAMED no| J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, - parser_gaussian.py:0026 UNNAMED no| K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, - parser_gaussian.py:0026 UNNAMED no| K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, - parser_gaussian.py:0026 UNNAMED no| M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, - parser_gaussian.py:0026 UNNAMED no| V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, - parser_gaussian.py:0026 UNNAMED no| O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, - parser_gaussian.py:0026 UNNAMED no| R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, - parser_gaussian.py:0026 UNNAMED no| P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, - parser_gaussian.py:0026 UNNAMED no| O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, - parser_gaussian.py:0026 UNNAMED no| and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. - parser_gaussian.py:0026 UNNAMED no| - parser_gaussian.py:0027 UNNAMED start| ****************************************** - parser_gaussian.py:0028 UNNAMED start| Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 - parser_gaussian.py:0028 UNNAMED no| 24-Apr-2013 - parser_gaussian.py:0028 UNNAMED no| ****************************************** - parser_gaussian.py:0028 UNNAMED no| SetSPE: set environment variable "MP_BIND" = "yes" - parser_gaussian.py:0028 UNNAMED no| SetSPE: set environment variable "MP_BLIST" = "0" - parser_gaussian.py:0028 UNNAMED no| ---------------------------------------------------- - parser_gaussian.py:0028 UNNAMED no| #p rhf/3-21g test geom=modela pop=(chelpg,readatrad) - parser_gaussian.py:0028 UNNAMED no| ---------------------------------------------------- - parser_gaussian.py:0028 UNNAMED no| 1/29=4,38=1/1; - parser_gaussian.py:0028 UNNAMED no| 2/12=2,17=6,18=5,40=1/2; - parser_gaussian.py:0028 UNNAMED no| 3/5=5,11=1,16=1,25=1,30=1,116=1/1,2,3; - parser_gaussian.py:0028 UNNAMED no| 4//1; - parser_gaussian.py:0028 UNNAMED no| 5/5=2,38=5/2; - parser_gaussian.py:0028 UNNAMED no| 6/7=2,8=2,9=2,10=2,15=8,20=203,28=1/1,2; - parser_gaussian.py:0028 UNNAMED no| 99/5=1,9=1/99; - parser_gaussian.py:0028 UNNAMED no| Leave Link 1 at Wed Apr 24 20:08:36 2013, MaxMem= 0 cpu: 0.1 - parser_gaussian.py:0028 UNNAMED no| (Enter /mf/frisch/g09/l101.exe) - parser_gaussian.py:0028 UNNAMED no| ---------------------------------------------------------------------- - parser_gaussian.py:0028 UNNAMED no| Gaussian Test Job 200 (Part 7): Methanol charges via electrostatic pot - parser_gaussian.py:0028 UNNAMED no| ential fit with Brenneman grid - parser_gaussian.py:0028 UNNAMED no| ---------------------------------------------------------------------- - parser_gaussian.py:0049 ge_multiplicity start| Charge = 0 Multiplicity = 1 - parser_gaussian.py:0046 UNNAMED start| Charge = 0 Multiplicity = 1 - parser_gaussian.py:0046 UNNAMED no| Model A used to generate z-matrix: - parser_gaussian.py:0046 UNNAMED no| Short formula matrix: - parser_gaussian.py:0046 UNNAMED no| Atom Symbol Geom Angle Array F - parser_gaussian.py:0046 UNNAMED no| 1 O Bent 2 3 0 0 - parser_gaussian.py:0046 UNNAMED no| 2 H 1 0 0 0 - parser_gaussian.py:0046 UNNAMED no| 3 C Tetr 1 4 5 6 - parser_gaussian.py:0046 UNNAMED no| 4 H 3 0 0 0 - parser_gaussian.py:0046 UNNAMED no| 5 H 3 0 0 0 - parser_gaussian.py:0046 UNNAMED no| 6 H 3 0 0 0 - parser_gaussian.py:0046 UNNAMED no| Generated Z-Matrix: - parser_gaussian.py:0048 UNNAMED start| O - parser_gaussian.py:0048 UNNAMED no| H,1,R2 - parser_gaussian.py:0048 UNNAMED no| C,1,R3,2,A3 - parser_gaussian.py:0048 UNNAMED no| H,3,R4,1,A4,2,180.,0 - parser_gaussian.py:0048 UNNAMED no| H,3,R5,1,A5,2,D5,0 - parser_gaussian.py:0048 UNNAMED no| H,3,R5,1,A5,2,-D5,0 - parser_gaussian.py:0049 UNNAMED start| Variables: - parser_gaussian.py:0049 UNNAMED no| R2=0.96 - parser_gaussian.py:0049 UNNAMED no| R3=1.43 - parser_gaussian.py:0049 UNNAMED no| R4=1.09 - parser_gaussian.py:0049 UNNAMED no| R5=1.09 - parser_gaussian.py:0049 UNNAMED no| A3=109.47122063 - parser_gaussian.py:0049 UNNAMED no| A4=109.47122063 - parser_gaussian.py:0049 UNNAMED no| A5=109.47122063 - parser_gaussian.py:0049 UNNAMED no| D5=-60. - parser_gaussian.py:0049 UNNAMED no| 4 tetrahedral angles replaced. - parser_gaussian.py:0049 UNNAMED no| NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 - parser_gaussian.py:0049 UNNAMED no| NMic= 0 NMicF= 0. - parser_gaussian.py:0049 UNNAMED no| 4 tetrahedral angles replaced. - parser_gaussian.py:0049 UNNAMED no| Isotopes and Nuclear Properties: - parser_gaussian.py:0049 UNNAMED no| (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) - parser_gaussian.py:0049 UNNAMED no| in nuclear magnetons) - parser_gaussian.py:0049 UNNAMED no| - parser_gaussian.py:0049 UNNAMED no| Atom 1 2 3 4 5 6 - parser_gaussian.py:0049 UNNAMED no| IAtWgt= 16 1 12 1 1 1 - parser_gaussian.py:0049 UNNAMED no| AtmWgt= 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 - parser_gaussian.py:0049 UNNAMED no| NucSpn= 0 1 0 1 1 1 - parser_gaussian.py:0049 UNNAMED no| AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - parser_gaussian.py:0049 UNNAMED no| NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - parser_gaussian.py:0049 UNNAMED no| NMagM= 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 - parser_gaussian.py:0049 UNNAMED no| AtZNuc= 8.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 - parser_gaussian.py:0049 UNNAMED no| Leave Link 101 at Wed Apr 24 20:08:37 2013, MaxMem= 33554432 cpu: 0.2 - parser_gaussian.py:0049 UNNAMED no| (Enter /mf/frisch/g09/l202.exe) - parser_gaussian.py:0056 geometry start| Input orientation:  - parser_gaussian.py:0056 geometry no| --------------------------------------------------------------------- - parser_gaussian.py:0056 geometry no| Center Atomic Atomic Coordinates (Angstroms) - parser_gaussian.py:0056 geometry no| Number Number Type X Y Z - parser_gaussian.py:0056 geometry no| --------------------------------------------------------------------- - parser_gaussian.py:0056 UNNAMED start| 1 8 0 0.000000 0.000000 0.000000 - parser_gaussian.py:0056 UNNAMED start| 2 1 0 0.000000 0.000000 0.960000 - parser_gaussian.py:0056 UNNAMED start| 3 6 0 1.348217 0.000000 -0.476667 - parser_gaussian.py:0056 UNNAMED start| 4 1 0 1.348217 0.000000 -1.566667 - parser_gaussian.py:0056 UNNAMED start| 5 1 0 1.862048 0.889981 -0.113333 - parser_gaussian.py:0056 UNNAMED start| 6 1 0 1.862048 -0.889981 -0.113333 - parser_gaussian.py:0056 UNNAMED no| --------------------------------------------------------------------- - parser_gaussian.py:0056 UNNAMED no| Distance matrix (angstroms): - parser_gaussian.py:0056 UNNAMED no| 1 2 3 4 5 - parser_gaussian.py:0056 UNNAMED no| 1 O 0.000000 - parser_gaussian.py:0056 UNNAMED no| 2 H 0.960000 0.000000 - parser_gaussian.py:0056 UNNAMED no| 3 C 1.430000 1.970203 0.000000 - parser_gaussian.py:0056 UNNAMED no| 4 H 2.066914 2.863867 1.090000 0.000000 - parser_gaussian.py:0056 UNNAMED no| 5 H 2.066914 2.326227 1.090000 1.779963 0.000000 - parser_gaussian.py:0056 UNNAMED no| 6 H 2.066914 2.326227 1.090000 1.779963 1.779963 - parser_gaussian.py:0056 UNNAMED no| 6 - parser_gaussian.py:0056 UNNAMED no| 6 H 0.000000 - parser_gaussian.py:0059 UNNAMED start| Stoichiometry CH4O - parser_gaussian.py:0059 UNNAMED no| Framework group CS[SG(CH2O),X(H2)] - parser_gaussian.py:0059 UNNAMED no| Deg. of freedom 8 - parser_gaussian.py:0059 UNNAMED no| Full point group CS NOp 2 - parser_gaussian.py:0059 UNNAMED no| Largest Abelian subgroup CS NOp 2 - parser_gaussian.py:0059 UNNAMED no| Largest concise Abelian subgroup CS NOp 2 - parser_gaussian.py:0059 UNNAMED no| Standard orientation: - parser_gaussian.py:0059 UNNAMED no| --------------------------------------------------------------------- - parser_gaussian.py:0059 UNNAMED no| Center Atomic Atomic Coordinates (Angstroms) - parser_gaussian.py:0059 UNNAMED no| Number Number Type X Y Z - parser_gaussian.py:0059 UNNAMED no| --------------------------------------------------------------------- - parser_gaussian.py:0059 UNNAMED no| 1 8 0 -0.050283 -0.757778 0.000000 - parser_gaussian.py:0059 UNNAMED no| 2 1 0 0.854814 -1.077778 0.000000 - parser_gaussian.py:0059 UNNAMED no| 3 6 0 -0.050283 0.672222 0.000000 - parser_gaussian.py:0059 UNNAMED no| 4 1 0 -1.077945 1.035556 0.000000 - parser_gaussian.py:0059 UNNAMED no| 5 1 0 0.463548 1.035556 0.889981 - parser_gaussian.py:0059 UNNAMED no| 6 1 0 0.463548 1.035556 -0.889981 - parser_gaussian.py:0059 UNNAMED no| --------------------------------------------------------------------- - parser_gaussian.py:0059 UNNAMED no| Rotational constants (GHZ): 128.2399015 24.6015268 23.7373947 - parser_gaussian.py:0059 UNNAMED no| Leave Link 202 at Wed Apr 24 20:08:38 2013, MaxMem= 33554432 cpu: 0.0 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l301.exe) - parser_gaussian.py:0059 UNNAMED no| Standard basis: 3-21G (6D, 7F) - parser_gaussian.py:0059 UNNAMED no| Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. - parser_gaussian.py:0059 UNNAMED no| There are 20 symmetry adapted cartesian basis functions of A' symmetry. - parser_gaussian.py:0059 UNNAMED no| There are 6 symmetry adapted cartesian basis functions of A" symmetry. - parser_gaussian.py:0059 UNNAMED no| There are 20 symmetry adapted basis functions of A' symmetry. - parser_gaussian.py:0059 UNNAMED no| There are 6 symmetry adapted basis functions of A" symmetry. - parser_gaussian.py:0059 UNNAMED no| 26 basis functions, 42 primitive gaussians, 26 cartesian basis functions - parser_gaussian.py:0059 UNNAMED no| 9 alpha electrons 9 beta electrons - parser_gaussian.py:0059 UNNAMED no| nuclear repulsion energy 40.1988311633 Hartrees. - parser_gaussian.py:0059 UNNAMED no| IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 - parser_gaussian.py:0059 UNNAMED no| ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 - parser_gaussian.py:0059 UNNAMED no| IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 - parser_gaussian.py:0059 UNNAMED no| NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F - parser_gaussian.py:0059 UNNAMED no| Integral buffers will be 131072 words long. - parser_gaussian.py:0059 UNNAMED no| Raffenetti 1 integral format. - parser_gaussian.py:0059 UNNAMED no| Two-electron integral symmetry is turned on. - parser_gaussian.py:0059 UNNAMED no| Leave Link 301 at Wed Apr 24 20:08:38 2013, MaxMem= 33554432 cpu: 0.1 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l302.exe) - parser_gaussian.py:0059 UNNAMED no| NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 - parser_gaussian.py:0059 UNNAMED no| NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. - parser_gaussian.py:0059 UNNAMED no| One-electron integrals computed using PRISM. - parser_gaussian.py:0059 UNNAMED no| One-electron integral symmetry used in STVInt - parser_gaussian.py:0059 UNNAMED no| NBasis= 26 RedAO= T EigKep= 3.91D-02 NBF= 20 6 - parser_gaussian.py:0059 UNNAMED no| NBsUse= 26 1.00D-06 EigRej= -1.00D+00 NBFU= 20 6 - parser_gaussian.py:0059 UNNAMED no| Leave Link 302 at Wed Apr 24 20:08:38 2013, MaxMem= 33554432 cpu: 0.1 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l303.exe) - parser_gaussian.py:0059 UNNAMED no| DipDrv: MaxL=1. - parser_gaussian.py:0059 UNNAMED no| Leave Link 303 at Wed Apr 24 20:08:38 2013, MaxMem= 33554432 cpu: 0.0 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l401.exe) - parser_gaussian.py:0059 UNNAMED no| ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 - parser_gaussian.py:0059 UNNAMED no| Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. - parser_gaussian.py:0059 UNNAMED no| HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 - parser_gaussian.py:0059 UNNAMED no| ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 - parser_gaussian.py:0059 UNNAMED no| FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 - parser_gaussian.py:0059 UNNAMED no| NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T - parser_gaussian.py:0059 UNNAMED no| wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 - parser_gaussian.py:0059 UNNAMED no| NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - parser_gaussian.py:0059 UNNAMED no| Petite list used in FoFCou. - parser_gaussian.py:0059 UNNAMED no| Harris En= -114.568817072228 - parser_gaussian.py:0059 UNNAMED no| JPrj=0 DoOrth=F DoCkMO=F. - parser_gaussian.py:0059 UNNAMED no| Initial guess orbital symmetries: - parser_gaussian.py:0059 UNNAMED no| Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") - parser_gaussian.py:0059 UNNAMED no| Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') - parser_gaussian.py:0059 UNNAMED no| (A") (A') (A") (A') (A') (A') (A') - parser_gaussian.py:0059 UNNAMED no| The electronic state of the initial guess is 1-A'. - parser_gaussian.py:0059 UNNAMED no| Leave Link 401 at Wed Apr 24 20:08:38 2013, MaxMem= 33554432 cpu: 0.1 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l502.exe) - parser_gaussian.py:0059 UNNAMED no| Closed shell SCF: - parser_gaussian.py:0059 UNNAMED no| Using DIIS extrapolation, IDIIS= 1040. - parser_gaussian.py:0059 UNNAMED no| Integral symmetry usage will be decided dynamically. - parser_gaussian.py:0059 UNNAMED no| Keep R1 ints in memory in symmetry-blocked form, NReq=890336. - parser_gaussian.py:0059 UNNAMED no| IVT= 20986 IEndB= 20986 NGot= 33554432 MDV= 33498375 - parser_gaussian.py:0059 UNNAMED no| LenX= 33498375 LenY= 33497258 - parser_gaussian.py:0059 UNNAMED no| Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. - parser_gaussian.py:0059 UNNAMED no| Requested convergence on MAX density matrix=1.00D-06. - parser_gaussian.py:0059 UNNAMED no| Requested convergence on energy=1.00D-06. - parser_gaussian.py:0059 UNNAMED no| No special actions if energy rises. - parser_gaussian.py:0059 UNNAMED no| FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 - parser_gaussian.py:0059 UNNAMED no| NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T - parser_gaussian.py:0059 UNNAMED no| wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 - parser_gaussian.py:0059 UNNAMED no| NMat0= 1 NMatS0= 351 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 - parser_gaussian.py:0059 UNNAMED no| Petite list used in FoFCou. - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 1 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.309036380068 - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 5.76D-02 at cycle 1 NSaved= 1. - parser_gaussian.py:0059 UNNAMED no| NSaved= 1 IEnMin= 1 EnMin= -114.309036380068 IErMin= 1 ErrMin= 5.76D-02 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 5.76D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-01 BMatP= 1.32D-01 - parser_gaussian.py:0059 UNNAMED no| IDIUse=3 WtCom= 4.24D-01 WtEn= 5.76D-01 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: 0.100D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff-En: 0.100D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: 0.100D+01 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.681 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| GapD= 0.681 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. - parser_gaussian.py:0059 UNNAMED no| RMSDP=1.18D-02 MaxDP=6.74D-02 OVMax= 8.45D-02 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 2 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.383966129652 Delta-E= -0.074929749584 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 2.84D-02 at cycle 2 NSaved= 2. - parser_gaussian.py:0059 UNNAMED no| NSaved= 2 IEnMin= 2 EnMin= -114.383966129652 IErMin= 2 ErrMin= 2.84D-02 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 2.84D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-02 BMatP= 1.32D-01 - parser_gaussian.py:0059 UNNAMED no| IDIUse=3 WtCom= 7.16D-01 WtEn= 2.84D-01 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: 0.237D+00 0.763D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-En: 0.000D+00 0.100D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: 0.170D+00 0.830D+00 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.713 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=4.01D-03 MaxDP=2.49D-02 DE=-7.49D-02 OVMax= 2.22D-02 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 3 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396116257297 Delta-E= -0.012150127645 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 6.24D-03 at cycle 3 NSaved= 3. - parser_gaussian.py:0059 UNNAMED no| NSaved= 3 IEnMin= 3 EnMin= -114.396116257297 IErMin= 3 ErrMin= 6.24D-03 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 6.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-04 BMatP= 1.97D-02 - parser_gaussian.py:0059 UNNAMED no| IDIUse=3 WtCom= 9.38D-01 WtEn= 6.24D-02 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: -0.151D-01 0.141D+00 0.875D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-En: 0.000D+00 0.000D+00 0.100D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: -0.142D-01 0.132D+00 0.882D+00 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.693 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=7.68D-04 MaxDP=5.74D-03 DE=-1.22D-02 OVMax= 6.26D-03 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 4 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396717982642 Delta-E= -0.000601725344 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 1.29D-03 at cycle 4 NSaved= 4. - parser_gaussian.py:0059 UNNAMED no| NSaved= 4 IEnMin= 4 EnMin= -114.396717982642 IErMin= 4 ErrMin= 1.29D-03 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 1.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-05 BMatP= 8.87D-04 - parser_gaussian.py:0059 UNNAMED no| IDIUse=3 WtCom= 9.87D-01 WtEn= 1.29D-02 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: -0.767D-02 0.111D-01 0.221D+00 0.775D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: -0.757D-02 0.110D-01 0.218D+00 0.778D+00 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.695 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=1.72D-04 MaxDP=1.04D-03 DE=-6.02D-04 OVMax= 1.28D-03 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 5 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396746931188 Delta-E= -0.000028948547 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 2.35D-04 at cycle 5 NSaved= 5. - parser_gaussian.py:0059 UNNAMED no| NSaved= 5 IEnMin= 5 EnMin= -114.396746931188 IErMin= 5 ErrMin= 2.35D-04 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 2.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 3.72D-05 - parser_gaussian.py:0059 UNNAMED no| IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: 0.255D-02-0.144D-01-0.103D+00-0.135D+00 0.125D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: 0.254D-02-0.144D-01-0.103D+00-0.135D+00 0.125D+01 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.695 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=7.30D-05 MaxDP=3.57D-04 DE=-2.89D-05 OVMax= 5.04D-04 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 6 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396748964007 Delta-E= -0.000002032819 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 4.17D-05 at cycle 6 NSaved= 6. - parser_gaussian.py:0059 UNNAMED no| NSaved= 6 IEnMin= 6 EnMin= -114.396748964007 IErMin= 6 ErrMin= 4.17D-05 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 4.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-08 BMatP= 1.20D-06 - parser_gaussian.py:0059 UNNAMED no| IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: -0.633D-03 0.408D-02 0.283D-01 0.226D-01-0.368D+00 0.131D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: -0.633D-03 0.408D-02 0.283D-01 0.226D-01-0.368D+00 0.131D+01 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.695 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=1.06D-05 MaxDP=5.86D-05 DE=-2.03D-06 OVMax= 6.26D-05 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 7 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396748991047 Delta-E= -0.000000027040 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 3.17D-06 at cycle 7 NSaved= 7. - parser_gaussian.py:0059 UNNAMED no| NSaved= 7 IEnMin= 7 EnMin= -114.396748991047 IErMin= 7 ErrMin= 3.17D-06 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 3.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-10 BMatP= 1.36D-08 - parser_gaussian.py:0059 UNNAMED no| IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: 0.135D-03-0.894D-03-0.631D-02-0.439D-02 0.845D-01-0.375D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: 0.130D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: 0.135D-03-0.894D-03-0.631D-02-0.439D-02 0.845D-01-0.375D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff: 0.130D+01 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.695 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=1.57D-06 MaxDP=8.59D-06 DE=-2.70D-08 OVMax= 1.21D-05 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 8 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396748991572 Delta-E= -0.000000000525 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 4.88D-07 at cycle 8 NSaved= 8. - parser_gaussian.py:0059 UNNAMED no| NSaved= 8 IEnMin= 8 EnMin= -114.396748991572 IErMin= 8 ErrMin= 4.88D-07 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 4.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.61D-12 BMatP= 2.03D-10 - parser_gaussian.py:0059 UNNAMED no| IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: -0.201D-04 0.135D-03 0.964D-03 0.293D-03-0.126D-01 0.683D-01 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: -0.356D+00 0.130D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: -0.201D-04 0.135D-03 0.964D-03 0.293D-03-0.126D-01 0.683D-01 - parser_gaussian.py:0059 UNNAMED no| Coeff: -0.356D+00 0.130D+01 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.695 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=2.57D-07 MaxDP=1.07D-06 DE=-5.25D-10 OVMax= 2.52D-06 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 9 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396748991590 Delta-E= -0.000000000017 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 1.25D-07 at cycle 9 NSaved= 9. - parser_gaussian.py:0059 UNNAMED no| NSaved= 9 IEnMin= 9 EnMin= -114.396748991590 IErMin= 9 ErrMin= 1.25D-07 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-13 BMatP= 7.61D-12 - parser_gaussian.py:0059 UNNAMED no| IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: 0.531D-05-0.365D-04-0.260D-03-0.973D-05 0.331D-02-0.199D-01 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: 0.122D+00-0.596D+00 0.149D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: 0.531D-05-0.365D-04-0.260D-03-0.973D-05 0.331D-02-0.199D-01 - parser_gaussian.py:0059 UNNAMED no| Coeff: 0.122D+00-0.596D+00 0.149D+01 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.695 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=6.25D-08 MaxDP=5.39D-07 DE=-1.73D-11 OVMax= 7.11D-07 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Cycle 10 Pass 1 IDiag 1: - parser_gaussian.py:0059 UNNAMED no| E= -114.396748991590 Delta-E= -0.000000000001 Rises=F Damp=F - parser_gaussian.py:0059 UNNAMED no| DIIS: error= 1.52D-08 at cycle 10 NSaved= 10. - parser_gaussian.py:0059 UNNAMED no| NSaved=10 IEnMin=10 EnMin= -114.396748991590 IErMin=10 ErrMin= 1.52D-08 - parser_gaussian.py:0059 UNNAMED no| ErrMax= 1.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-15 BMatP= 2.65D-13 - parser_gaussian.py:0059 UNNAMED no| IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: -0.101D-05 0.694D-05 0.508D-04-0.115D-04-0.643D-03 0.431D-02 - parser_gaussian.py:0059 UNNAMED no| Coeff-Com: -0.288D-01 0.155D+00-0.495D+00 0.136D+01 - parser_gaussian.py:0059 UNNAMED no| Coeff: -0.101D-05 0.694D-05 0.508D-04-0.115D-04-0.643D-03 0.431D-02 - parser_gaussian.py:0059 UNNAMED no| Coeff: -0.288D-01 0.155D+00-0.495D+00 0.136D+01 - parser_gaussian.py:0059 UNNAMED no| Gap= 0.695 Goal= None Shift= 0.000 - parser_gaussian.py:0059 UNNAMED no| RMSDP=8.39D-09 MaxDP=6.53D-08 DE=-8.81D-13 OVMax= 8.64D-08 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| SCF Done: E(RHF) = -114.396748992 A.U. after 10 cycles - parser_gaussian.py:0059 UNNAMED no| NFock= 10 Conv=0.84D-08 -V/T= 2.0026 - parser_gaussian.py:0059 UNNAMED no| KE= 1.140997501530D+02 PE=-3.499157053050D+02 EE= 8.122037499706D+01 - parser_gaussian.py:0059 UNNAMED no| Leave Link 502 at Wed Apr 24 20:08:38 2013, MaxMem= 33554432 cpu: 0.1 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l601.exe) - parser_gaussian.py:0059 UNNAMED no| Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| ********************************************************************** - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Population analysis using the SCF density. - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| ********************************************************************** - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Orbital symmetries: - parser_gaussian.py:0059 UNNAMED no| Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") - parser_gaussian.py:0059 UNNAMED no| Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') - parser_gaussian.py:0059 UNNAMED no| (A") (A') (A') (A") (A') (A') (A') - parser_gaussian.py:0059 UNNAMED no| The electronic state is 1-A'. - parser_gaussian.py:0059 UNNAMED no| Alpha occ. eigenvalues -- -20.43245 -11.21389 -1.33982 -0.92345 -0.66884 - parser_gaussian.py:0059 UNNAMED no| Alpha occ. eigenvalues -- -0.61671 -0.58285 -0.47795 -0.43163 - parser_gaussian.py:0059 UNNAMED no| Alpha virt. eigenvalues -- 0.26338 0.31625 0.34844 0.35134 0.42610 - parser_gaussian.py:0059 UNNAMED no| Alpha virt. eigenvalues -- 0.95292 0.96460 0.96971 1.24569 1.29781 - parser_gaussian.py:0059 UNNAMED no| Alpha virt. eigenvalues -- 1.31567 1.36267 1.87928 1.88085 1.98004 - parser_gaussian.py:0059 UNNAMED no| Alpha virt. eigenvalues -- 2.14734 3.34419 - parser_gaussian.py:0059 UNNAMED no| Condensed to atoms (all electrons): - parser_gaussian.py:0059 UNNAMED no| 1 2 3 4 5 6 - parser_gaussian.py:0059 UNNAMED no| 1 O 8.286163 0.269799 0.225875 -0.025768 -0.036490 -0.036490 - parser_gaussian.py:0059 UNNAMED no| 2 H 0.269799 0.407528 -0.050058 0.004422 -0.003083 -0.003083 - parser_gaussian.py:0059 UNNAMED no| 3 C 0.225875 -0.050058 5.001248 0.371574 0.355156 0.355156 - parser_gaussian.py:0059 UNNAMED no| 4 H -0.025768 0.004422 0.371574 0.499730 -0.032717 -0.032717 - parser_gaussian.py:0059 UNNAMED no| 5 H -0.036490 -0.003083 0.355156 -0.032717 0.582797 -0.041707 - parser_gaussian.py:0059 UNNAMED no| 6 H -0.036490 -0.003083 0.355156 -0.032717 -0.041707 0.582797 - parser_gaussian.py:0059 UNNAMED no| Mulliken charges: - parser_gaussian.py:0059 UNNAMED no| 1 - parser_gaussian.py:0059 UNNAMED no| 1 O -0.683087 - parser_gaussian.py:0059 UNNAMED no| 2 H 0.374476 - parser_gaussian.py:0059 UNNAMED no| 3 C -0.258951 - parser_gaussian.py:0059 UNNAMED no| 4 H 0.215476 - parser_gaussian.py:0059 UNNAMED no| 5 H 0.176043 - parser_gaussian.py:0059 UNNAMED no| 6 H 0.176043 - parser_gaussian.py:0059 UNNAMED no| Sum of Mulliken charges = 0.00000 - parser_gaussian.py:0059 UNNAMED no| Mulliken charges with hydrogens summed into heavy atoms: - parser_gaussian.py:0059 UNNAMED no| 1 - parser_gaussian.py:0059 UNNAMED no| 1 O -0.308611 - parser_gaussian.py:0059 UNNAMED no| 3 C 0.308611 - parser_gaussian.py:0059 UNNAMED no| Electronic spatial extent (au): = 84.1384 - parser_gaussian.py:0059 UNNAMED no| Charge= 0.0000 electrons - parser_gaussian.py:0059 UNNAMED no| Dipole moment (field-independent basis, Debye): - parser_gaussian.py:0059 UNNAMED no| X= 1.6873 Y= 1.3163 Z= 0.0000 Tot= 2.1400 - parser_gaussian.py:0059 UNNAMED no| Quadrupole moment (field-independent basis, Debye-Ang): - parser_gaussian.py:0059 UNNAMED no| XX= -11.5600 YY= -13.0635 ZZ= -13.4915 - parser_gaussian.py:0059 UNNAMED no| XY= -2.4496 XZ= 0.0000 YZ= 0.0000 - parser_gaussian.py:0059 UNNAMED no| Traceless Quadrupole moment (field-independent basis, Debye-Ang): - parser_gaussian.py:0059 UNNAMED no| XX= 1.1450 YY= -0.3585 ZZ= -0.7865 - parser_gaussian.py:0059 UNNAMED no| XY= -2.4496 XZ= 0.0000 YZ= 0.0000 - parser_gaussian.py:0059 UNNAMED no| Octapole moment (field-independent basis, Debye-Ang**2): - parser_gaussian.py:0059 UNNAMED no| XXX= 1.0868 YYY= -3.8959 ZZZ= 0.0000 XYY= 2.2664 - parser_gaussian.py:0059 UNNAMED no| XXY= -2.1978 XXZ= 0.0000 XZZ= 0.6691 YZZ= -0.7702 - parser_gaussian.py:0059 UNNAMED no| YYZ= 0.0000 XYZ= 0.0000 - parser_gaussian.py:0059 UNNAMED no| Hexadecapole moment (field-independent basis, Debye-Ang**3): - parser_gaussian.py:0059 UNNAMED no| XXXX= -17.5557 YYYY= -59.6964 ZZZZ= -17.8826 XXXY= -1.0941 - parser_gaussian.py:0059 UNNAMED no| XXXZ= 0.0000 YYYX= -1.5256 YYYZ= 0.0000 ZZZX= 0.0000 - parser_gaussian.py:0059 UNNAMED no| ZZZY= 0.0000 XXYY= -11.3577 XXZZ= -6.2306 YYZZ= -13.1779 - parser_gaussian.py:0059 UNNAMED no| XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.8534 - parser_gaussian.py:0059 UNNAMED no| N-N= 4.019883116335D+01 E-N=-3.499157053808D+02 KE= 1.140997501530D+02 - parser_gaussian.py:0059 UNNAMED no| Symmetry A' KE= 1.074732867576D+02 - parser_gaussian.py:0059 UNNAMED no| Symmetry A" KE= 6.626463395432D+00 - parser_gaussian.py:0059 UNNAMED no| No NMR shielding tensors so no spin-rotation constants. - parser_gaussian.py:0059 UNNAMED no| Leave Link 601 at Wed Apr 24 20:08:38 2013, MaxMem= 33554432 cpu: 0.1 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l602.exe) - parser_gaussian.py:0059 UNNAMED no| FitSet: NAtFit= 6 NAtPot= 6 NAtFrz= 0 MDM= 10 TotChg= 0.00000 - parser_gaussian.py:0059 UNNAMED no| Breneman (CHELPG) radii used. - parser_gaussian.py:0059 UNNAMED no| Read replacement radii atom by atom: - parser_gaussian.py:0059 UNNAMED no| Rad(2) = 1.100000000000D+00 - parser_gaussian.py:0059 UNNAMED no| Atom Element Radius - parser_gaussian.py:0059 UNNAMED no| 1 8 1.70 - parser_gaussian.py:0059 UNNAMED no| 2 1 1.10 - parser_gaussian.py:0059 UNNAMED no| 3 6 1.50 - parser_gaussian.py:0059 UNNAMED no| 4 1 1.45 - parser_gaussian.py:0059 UNNAMED no| 5 1 1.45 - parser_gaussian.py:0059 UNNAMED no| 6 1 1.45 - parser_gaussian.py:0059 UNNAMED no| Generate Potential Derived Charges using the Breneman model, NDens= 1. - parser_gaussian.py:0059 UNNAMED no| Grid spacing= 0.300 Box extension= 2.800 - parser_gaussian.py:0059 UNNAMED no| NStep X,Y,Z= 27 27 26 Total possible points= 18954 - parser_gaussian.py:0059 UNNAMED no| Number of Points to Fit= 6030 - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| ********************************************************************** - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Electrostatic Properties Using The SCF Density - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| ********************************************************************** - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Atomic Center 1 is at -0.050283 -0.757778 0.000000 - parser_gaussian.py:0059 UNNAMED no| Atomic Center 2 is at 0.854814 -1.077778 0.000000 - parser_gaussian.py:0059 UNNAMED no| Atomic Center 3 is at -0.050283 0.672222 0.000000 - parser_gaussian.py:0059 UNNAMED no| Atomic Center 4 is at -1.077945 1.035556 0.000000 - parser_gaussian.py:0059 UNNAMED no| Atomic Center 5 is at 0.463548 1.035556 0.889981 - parser_gaussian.py:0059 UNNAMED no| Atomic Center 6 is at 0.463548 1.035556 -0.889981 - parser_gaussian.py:0059 UNNAMED no| 6030 points will be used for fitting atomic charges - parser_gaussian.py:0059 UNNAMED no| Fitting point charges to electrostatic potential - parser_gaussian.py:0059 UNNAMED no| Charges from ESP fit, RMS= 0.00227 RRMS= 0.11905: - parser_gaussian.py:0059 UNNAMED no| ESP charges: - parser_gaussian.py:0059 UNNAMED no| 1 - parser_gaussian.py:0059 UNNAMED no| 1 O -0.745957 - parser_gaussian.py:0059 UNNAMED no| 2 H 0.449455 - parser_gaussian.py:0059 UNNAMED no| 3 C 0.321881 - parser_gaussian.py:0059 UNNAMED no| 4 H 0.027279 - parser_gaussian.py:0059 UNNAMED no| 5 H -0.026329 - parser_gaussian.py:0059 UNNAMED no| 6 H -0.026329 - parser_gaussian.py:0059 UNNAMED no| Sum of ESP charges = 0.00000 - parser_gaussian.py:0059 UNNAMED no| ESP charges with hydrogens summed into heavy atoms: - parser_gaussian.py:0059 UNNAMED no| 1 - parser_gaussian.py:0059 UNNAMED no| 1 O -0.296503 - parser_gaussian.py:0059 UNNAMED no| 3 C 0.296503 - parser_gaussian.py:0059 UNNAMED no| Charge= 0.00000 Dipole= 1.6893 1.3014 0.0000 Tot= 2.1325 - parser_gaussian.py:0059 UNNAMED no| ----------------------------------------------------------------- - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Electrostatic Properties (Atomic Units) - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| ----------------------------------------------------------------- - parser_gaussian.py:0059 UNNAMED no| Center Electric -------- Electric Field -------- - parser_gaussian.py:0059 UNNAMED no| Potential X Y Z - parser_gaussian.py:0059 UNNAMED no| ----------------------------------------------------------------- - parser_gaussian.py:0059 UNNAMED no| 1 Atom -22.212822 - parser_gaussian.py:0059 UNNAMED no| 2 Atom -0.992056 - parser_gaussian.py:0059 UNNAMED no| 3 Atom -14.586733 - parser_gaussian.py:0059 UNNAMED no| 4 Atom -1.096839 - parser_gaussian.py:0059 UNNAMED no| 5 Atom -1.103084 - parser_gaussian.py:0059 UNNAMED no| 6 Atom -1.103084 - parser_gaussian.py:0059 UNNAMED no| ----------------------------------------------------------------- - parser_gaussian.py:0059 UNNAMED no| Leave Link 602 at Wed Apr 24 20:08:39 2013, MaxMem= 33554432 cpu: 0.1 - parser_gaussian.py:0059 UNNAMED no| (Enter /mf/frisch/g09/l9999.exe) - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| Test job not archived. - parser_gaussian.py:0059 UNNAMED no| 1\1\GINC-ALTUV\SP\RHF\3-21G\C1H4O1\FRISCH\24-Apr-2013\0\\#p rhf/3-21g - parser_gaussian.py:0059 UNNAMED no| test geom=modela pop=(chelpg,readatrad)\\Gaussian Test Job 200 (Part 7 - parser_gaussian.py:0059 UNNAMED no| ): Methanol charges via electrostatic potential fit with Brenneman gri - parser_gaussian.py:0059 UNNAMED no| d\\0,1\O\H,1,0.96\C,1,1.43,2,109.47122063\H,3,1.09,1,109.47122063,2,18 - parser_gaussian.py:0059 UNNAMED no| 0.,0\H,3,1.09,1,109.47122063,2,-60.,0\H,3,1.09,1,109.47122063,2,60.,0\ - parser_gaussian.py:0059 UNNAMED no| \Version=ES64L-G09RevD.01\State=1-A'\HF=-114.396749\RMSD=8.389e-09\Dip - parser_gaussian.py:0059 UNNAMED no| ole=0.7095186,0.,0.453236\Quadrupole=-1.2870475,-0.584731,1.8717785,0. - parser_gaussian.py:0059 UNNAMED no| ,-1.0652141,0.\PG=CS [SG(C1H2O1),X(H2)]\\@ - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| - parser_gaussian.py:0059 UNNAMED no| ERROR IS A HARDY PLANT... IT FLOURISHETH IN EVERY SOIL. - parser_gaussian.py:0059 UNNAMED no| MARTIN FARQUHAR TUPPER - parser_gaussian.py:0059 UNNAMED no| Job cpu time: 0 days 0 hours 0 minutes 1.3 seconds. - parser_gaussian.py:0059 UNNAMED no| File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 - parser_gaussian.py:0059 UNNAMED no| Normal termination of Gaussian 09 at Wed Apr 24 20:08:39 2013. -- GitLab