Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13688. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Jan-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1 \ethene_opt+freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0.66366 0. H 0.90215 1.26054 0. H -0.90214 1.26055 0. C 0. -0.66366 0. H 0.90215 -1.26054 0. H -0.90214 -1.26055 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0817 estimate D2E/DX2 ! ! R2 R(1,3) 1.0817 estimate D2E/DX2 ! ! R3 R(1,4) 1.3273 estimate D2E/DX2 ! ! R4 R(4,5) 1.0817 estimate D2E/DX2 ! ! R5 R(4,6) 1.0817 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.0201 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.4894 estimate D2E/DX2 ! ! A3 A(3,1,4) 123.4905 estimate D2E/DX2 ! ! A4 A(1,4,5) 123.4896 estimate D2E/DX2 ! ! A5 A(1,4,6) 123.4901 estimate D2E/DX2 ! ! A6 A(5,4,6) 113.0204 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000001 0.663657 0.000000 2 1 0 0.902151 1.260538 0.000000 3 1 0 -0.902135 1.260552 0.000000 4 6 0 -0.000001 -0.663658 0.000000 5 1 0 0.902145 -1.260539 0.000000 6 1 0 -0.902143 -1.260548 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081732 0.000000 3 H 1.081725 1.804286 0.000000 4 C 1.327315 2.125184 2.125189 0.000000 5 H 2.125182 2.521077 3.100214 1.081727 0.000000 6 H 2.125188 3.100218 2.521100 1.081729 1.804288 6 6 H 0.000000 Stoichiometry C2H4 Framework group CS[SG(C2H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000001 0.663657 0.000000 2 1 0 0.902151 1.260538 0.000000 3 1 0 -0.902135 1.260552 0.000000 4 6 0 -0.000001 -0.663658 0.000000 5 1 0 0.902145 -1.260539 0.000000 6 1 0 -0.902143 -1.260548 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0354965 29.7698319 24.9481932 Standard basis: VSTO-6G (5D, 7F) There are 10 symmetry adapted cartesian basis functions of A' symmetry. There are 2 symmetry adapted cartesian basis functions of A" symmetry. There are 10 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4971252972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= T EigKep= 1.41D+00 NBF= 10 2 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 10 2 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884405. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 11 J= 5 Cut=1.00D-07 Err=4.19D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.251113658854E-01 A.U. after 10 cycles NFock= 9 Conv=0.26D-08 -V/T= 1.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -0.98716 -0.75694 -0.58859 -0.53149 -0.44262 Alpha occ. eigenvalues -- -0.39228 Alpha virt. eigenvalues -- 0.04256 0.20067 0.21093 0.23162 0.23858 Alpha virt. eigenvalues -- 0.23909 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286428 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856786 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856786 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.286428 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856786 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856786 Mulliken charges: 1 1 C -0.286428 2 H 0.143214 3 H 0.143214 4 C -0.286428 5 H 0.143214 6 H 0.143214 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 2.749712529724D+01 E-N=-4.056065408219D+01 KE=-6.985198617011D+00 Symmetry A' KE=-6.291616981710D+00 Symmetry A" KE=-6.935816353010D-01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003057 0.000077492 0.000000000 2 1 -0.000028227 -0.000007877 0.000000000 3 1 0.000025419 -0.000007036 0.000000000 4 6 -0.000000851 -0.000076693 0.000000000 5 1 -0.000026462 0.000006533 0.000000000 6 1 0.000027064 0.000007582 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077492 RMS 0.000028852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062578 RMS 0.000021794 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35786 R2 0.00000 0.35787 R3 0.00000 0.00000 0.60144 R4 0.00000 0.00000 0.00000 0.35786 R5 0.00000 0.00000 0.00000 0.00000 0.35786 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.03050 D2 0.00000 0.00000 0.03050 D3 0.00000 0.00000 0.00000 0.03050 D4 0.00000 0.00000 0.00000 0.00000 0.03050 ITU= 0 Eigenvalues --- 0.03050 0.03050 0.03050 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.35786 0.35786 0.35786 Eigenvalues --- 0.35787 0.60144 RFO step: Lambda=-1.69530221D-08 EMin= 3.05023894D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.37D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04418 -0.00003 0.00000 -0.00008 -0.00008 2.04410 R2 2.04416 -0.00003 0.00000 -0.00007 -0.00007 2.04409 R3 2.50826 0.00006 0.00000 0.00010 0.00010 2.50837 R4 2.04417 -0.00003 0.00000 -0.00007 -0.00007 2.04410 R5 2.04417 -0.00003 0.00000 -0.00007 -0.00007 2.04410 A1 1.97257 -0.00001 0.00000 -0.00007 -0.00007 1.97250 A2 2.15530 0.00001 0.00000 0.00004 0.00004 2.15534 A3 2.15532 0.00000 0.00000 0.00003 0.00003 2.15535 A4 2.15530 0.00001 0.00000 0.00004 0.00004 2.15534 A5 2.15531 0.00001 0.00000 0.00003 0.00003 2.15534 A6 1.97258 -0.00001 0.00000 -0.00008 -0.00008 1.97250 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000106 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-8.476511D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0817 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0817 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3273 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0817 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0817 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.0201 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4894 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.4905 -DE/DX = 0.0 ! ! A4 A(1,4,5) 123.4896 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.4901 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.0204 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000001 0.663657 0.000000 2 1 0 0.902151 1.260538 0.000000 3 1 0 -0.902135 1.260552 0.000000 4 6 0 -0.000001 -0.663658 0.000000 5 1 0 0.902145 -1.260539 0.000000 6 1 0 -0.902143 -1.260548 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081732 0.000000 3 H 1.081725 1.804286 0.000000 4 C 1.327315 2.125184 2.125189 0.000000 5 H 2.125182 2.521077 3.100214 1.081727 0.000000 6 H 2.125188 3.100218 2.521100 1.081729 1.804288 6 6 H 0.000000 Stoichiometry C2H4 Framework group CS[SG(C2H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000001 0.663657 0.000000 2 1 0 0.902151 1.260538 0.000000 3 1 0 -0.902135 1.260552 0.000000 4 6 0 -0.000001 -0.663658 0.000000 5 1 0 0.902145 -1.260539 0.000000 6 1 0 -0.902143 -1.260548 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0354965 29.7698319 24.9481932 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RPM6|ZDO|C2H4|HDA14|20-Jan-2017|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-0.000001,0.663657,0.|H,0.902151,1.260538,0.|H,-0.9021 35,1.260552,0.|C,-0.000001,-0.663658,0.|H,0.902145,-1.260539,0.|H,-0.9 02143,-1.260548,0.||Version=EM64W-G09RevD.01|State=1-A'|HF=0.0251114|R MSD=2.578e-009|RMSF=2.885e-005|Dipole=0.0000055,0.0000012,0.|PG=CS [SG (C2H4)]||@ DO NOT LET SELFISH MEN OR GREEDY INTERESTS SKIN YOUR COUNTRY OF ITS BEAUTY, ITS RICHES, OR ITS ROMANCE. -- THEODORE ROOSEVELT Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 20 15:25:28 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\ethene_opt+freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.000001,0.663657,0. H,0,0.902151,1.260538,0. H,0,-0.902135,1.260552,0. C,0,-0.000001,-0.663658,0. H,0,0.902145,-1.260539,0. H,0,-0.902143,-1.260548,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0817 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0817 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3273 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0817 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0817 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.0201 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.4894 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.4905 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 123.4896 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 123.4901 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 113.0204 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000001 0.663657 0.000000 2 1 0 0.902151 1.260538 0.000000 3 1 0 -0.902135 1.260552 0.000000 4 6 0 -0.000001 -0.663658 0.000000 5 1 0 0.902145 -1.260539 0.000000 6 1 0 -0.902143 -1.260548 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081732 0.000000 3 H 1.081725 1.804286 0.000000 4 C 1.327315 2.125184 2.125189 0.000000 5 H 2.125182 2.521077 3.100214 1.081727 0.000000 6 H 2.125188 3.100218 2.521100 1.081729 1.804288 6 6 H 0.000000 Stoichiometry C2H4 Framework group CS[SG(C2H4)] Deg. of freedom 9 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000001 0.663657 0.000000 2 1 0 0.902151 1.260538 0.000000 3 1 0 -0.902135 1.260552 0.000000 4 6 0 -0.000001 -0.663658 0.000000 5 1 0 0.902145 -1.260539 0.000000 6 1 0 -0.902143 -1.260548 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0354965 29.7698319 24.9481932 Standard basis: VSTO-6G (5D, 7F) There are 10 symmetry adapted cartesian basis functions of A' symmetry. There are 2 symmetry adapted cartesian basis functions of A" symmetry. There are 10 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4971252972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= T EigKep= 1.41D+00 NBF= 10 2 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 10 2 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hda14\3rd Year Labs\Computational\Exercises\Exercise 1\ethene_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884405. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.251113658854E-01 A.U. after 2 cycles NFock= 1 Conv=0.34D-09 -V/T= 1.0036 Range of M.O.s used for correlation: 1 12 NBasis= 12 NAE= 6 NBE= 6 NFC= 0 NFV= 0 NROrb= 12 NOA= 6 NOB= 6 NVA= 6 NVB= 6 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=867423. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 21. LinEq1: Iter= 0 NonCon= 21 RMS=5.41D-01 Max=2.88D+00 NDo= 21 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=4.94D-02 Max=1.77D-01 NDo= 21 LinEq1: Iter= 2 NonCon= 20 RMS=8.33D-03 Max=2.84D-02 NDo= 21 LinEq1: Iter= 3 NonCon= 20 RMS=7.37D-04 Max=4.25D-03 NDo= 21 LinEq1: Iter= 4 NonCon= 20 RMS=4.47D-05 Max=2.00D-04 NDo= 21 LinEq1: Iter= 5 NonCon= 18 RMS=5.17D-06 Max=2.23D-05 NDo= 21 LinEq1: Iter= 6 NonCon= 11 RMS=1.86D-07 Max=9.51D-07 NDo= 21 LinEq1: Iter= 7 NonCon= 0 RMS=2.05D-09 Max=7.70D-09 NDo= 21 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. Isotropic polarizability for W= 0.000000 14.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -0.98716 -0.75694 -0.58859 -0.53149 -0.44262 Alpha occ. eigenvalues -- -0.39228 Alpha virt. eigenvalues -- 0.04256 0.20067 0.21093 0.23162 0.23858 Alpha virt. eigenvalues -- 0.23909 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286428 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856786 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856786 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.286428 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856786 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856786 Mulliken charges: 1 1 C -0.286428 2 H 0.143214 3 H 0.143214 4 C -0.286428 5 H 0.143214 6 H 0.143214 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 APT charges: 1 1 C -0.339235 2 H 0.169616 3 H 0.169618 4 C -0.339234 5 H 0.169617 6 H 0.169618 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 2.749712529724D+01 E-N=-4.056065408048D+01 KE=-6.985198617249D+00 Symmetry A' KE=-6.291616981948D+00 Symmetry A" KE=-6.935816353010D-01 Exact polarizability: 11.801 0.000 28.978 0.000 0.000 3.424 Approx polarizability: 7.622 0.000 20.768 0.000 0.000 2.129 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.1867 -0.0004 -0.0002 -0.0001 4.5595 20.3361 Low frequencies --- 837.8631 869.1361 1048.8737 Diagonal vibrational polarizability: 1.2557757 0.8706499 3.3577855 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A" Frequencies -- 837.8631 869.1361 1048.8737 Red. masses -- 1.0540 1.0078 1.5402 Frc consts -- 0.4359 0.4486 0.9983 IR Inten -- 22.5203 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.16 2 1 0.27 -0.42 0.00 0.00 0.00 0.50 0.00 0.00 -0.49 3 1 0.27 0.42 0.00 0.00 0.00 -0.50 0.00 0.00 -0.49 4 6 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 5 1 0.27 0.42 0.00 0.00 0.00 -0.50 0.00 0.00 0.49 6 1 0.27 -0.42 0.00 0.00 0.00 0.50 0.00 0.00 0.49 4 5 6 A" A' A' Frequencies -- 1067.9342 1131.4170 1323.7908 Red. masses -- 1.1607 1.5965 1.0103 Frc consts -- 0.7800 1.2041 1.0431 IR Inten -- 142.3013 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.16 0.00 0.00 0.00 0.01 0.00 2 1 0.00 0.00 0.50 -0.19 0.45 0.00 -0.27 0.42 0.00 3 1 0.00 0.00 0.50 -0.19 -0.45 0.00 0.27 0.42 0.00 4 6 0.00 0.00 -0.08 -0.16 0.00 0.00 0.00 -0.01 0.00 5 1 0.00 0.00 0.50 0.19 0.45 0.00 -0.27 -0.42 0.00 6 1 0.00 0.00 0.50 0.19 -0.45 0.00 0.27 -0.42 0.00 7 8 9 A' A' A' Frequencies -- 1333.7564 1777.9261 2708.8944 Red. masses -- 1.1038 7.6131 1.0829 Frc consts -- 1.1569 14.1789 4.6818 IR Inten -- 26.2481 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 0.55 0.00 -0.06 0.00 0.00 2 1 0.31 -0.39 0.00 0.30 0.11 0.00 0.40 0.30 0.00 3 1 -0.31 -0.39 0.00 -0.30 0.11 0.00 0.40 -0.30 0.00 4 6 0.00 0.07 0.00 0.00 -0.55 0.00 0.06 0.00 0.00 5 1 -0.31 -0.39 0.00 0.30 -0.11 0.00 -0.40 0.30 0.00 6 1 0.31 -0.39 0.00 -0.30 -0.11 0.00 -0.40 -0.30 0.00 10 11 12 A' A' A' Frequencies -- 2742.8238 2783.5453 2788.4673 Red. masses -- 1.1050 1.0564 1.0551 Frc consts -- 4.8979 4.8225 4.8337 IR Inten -- 109.7176 0.0000 136.8304 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 2 1 -0.40 -0.30 0.00 0.42 0.27 0.00 -0.42 -0.28 0.00 3 1 -0.40 0.30 0.00 -0.42 0.27 0.00 0.42 -0.28 0.00 4 6 0.07 0.00 0.00 0.00 0.05 0.00 0.00 0.05 0.00 5 1 -0.40 0.30 0.00 0.42 -0.27 0.00 0.42 -0.28 0.00 6 1 -0.40 -0.30 0.00 -0.42 -0.27 0.00 -0.42 -0.28 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 28.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 11.71640 60.62316 72.33956 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 7.39253 1.42872 1.19732 Rotational constants (GHZ): 154.03550 29.76983 24.94819 Zero-point vibrational energy 122105.4 (Joules/Mol) 29.18389 (Kcal/Mol) Vibrational temperatures: 1205.50 1250.49 1509.09 1536.52 1627.85 (Kelvin) 1904.64 1918.98 2558.04 3897.49 3946.31 4004.90 4011.98 Zero-point correction= 0.046507 (Hartree/Particle) Thermal correction to Energy= 0.049571 Thermal correction to Enthalpy= 0.050515 Thermal correction to Gibbs Free Energy= 0.024336 Sum of electronic and zero-point Energies= 0.071619 Sum of electronic and thermal Energies= 0.074683 Sum of electronic and thermal Enthalpies= 0.075627 Sum of electronic and thermal Free Energies= 0.049447 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.106 8.284 55.099 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 18.581 Vibrational 29.329 2.322 0.591 Q Log10(Q) Ln(Q) Total Bot 0.640004D-11 -11.193817 -25.774716 Total V=0 0.157796D+11 10.198097 23.481987 Vib (Bot) 0.427575D-21 -21.368988 -49.203913 Vib (V=0) 0.105421D+01 0.022927 0.052790 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.256596D+04 3.409251 7.850090 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003057 0.000077492 0.000000000 2 1 -0.000028227 -0.000007877 0.000000000 3 1 0.000025419 -0.000007036 0.000000000 4 6 -0.000000851 -0.000076693 0.000000000 5 1 -0.000026462 0.000006533 0.000000000 6 1 0.000027064 0.000007582 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077492 RMS 0.000028852 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062579 RMS 0.000021794 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.27148 R2 0.01307 0.27148 R3 0.03151 0.03151 0.78795 R4 0.00098 0.00117 0.03151 0.27148 R5 0.00117 0.00098 0.03151 0.01307 0.27148 A1 0.00214 0.00214 -0.03312 -0.00064 -0.00064 A2 0.01855 -0.02070 0.01656 -0.00143 0.00207 A3 -0.02070 0.01855 0.01656 0.00207 -0.00143 A4 -0.00143 0.00207 0.01656 0.01855 -0.02070 A5 0.00207 -0.00143 0.01656 -0.02070 0.01855 A6 -0.00064 -0.00064 -0.03312 0.00214 0.00214 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.05945 A2 -0.02972 0.07326 A3 -0.02972 -0.04354 0.07326 A4 -0.00138 -0.00204 0.00342 0.07326 A5 -0.00138 0.00342 -0.00204 -0.04354 0.07326 A6 0.00276 -0.00138 -0.00138 -0.02972 -0.02972 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.05945 D1 0.00000 0.02421 D2 0.00000 0.00523 0.03228 D3 0.00000 0.00523 -0.02182 0.03228 D4 0.00000 -0.01375 0.00523 0.00523 0.02421 ITU= 0 Eigenvalues --- 0.02092 0.03796 0.05411 0.08492 0.08830 Eigenvalues --- 0.10310 0.10997 0.26646 0.27090 0.27938 Eigenvalues --- 0.28251 0.80029 Angle between quadratic step and forces= 33.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008053 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04418 -0.00003 0.00000 -0.00011 -0.00011 2.04407 R2 2.04416 -0.00003 0.00000 -0.00009 -0.00009 2.04407 R3 2.50826 0.00006 0.00000 0.00008 0.00008 2.50835 R4 2.04417 -0.00003 0.00000 -0.00010 -0.00010 2.04407 R5 2.04417 -0.00003 0.00000 -0.00010 -0.00010 2.04407 A1 1.97257 -0.00001 0.00000 -0.00009 -0.00009 1.97248 A2 2.15530 0.00001 0.00000 0.00006 0.00006 2.15535 A3 2.15532 0.00000 0.00000 0.00004 0.00004 2.15535 A4 2.15530 0.00001 0.00000 0.00005 0.00005 2.15535 A5 2.15531 0.00001 0.00000 0.00004 0.00004 2.15535 A6 1.97258 -0.00001 0.00000 -0.00010 -0.00010 1.97248 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000141 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-9.613198D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0817 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0817 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3273 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0817 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0817 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.0201 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4894 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.4905 -DE/DX = 0.0 ! ! A4 A(1,4,5) 123.4896 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.4901 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.0204 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RPM6|ZDO|C2H4|HDA14|20-Jan-2017|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-0.000001,0.663657,0.|H,0.902151,1.260538,0.|H,-0 .902135,1.260552,0.|C,-0.000001,-0.663658,0.|H,0.902145,-1.260539,0.|H ,-0.902143,-1.260548,0.||Version=EM64W-G09RevD.01|State=1-A'|HF=0.0251 114|RMSD=3.386e-010|RMSF=2.885e-005|ZeroPoint=0.0465075|Thermal=0.0495 711|Dipole=0.0000055,0.0000012,0.|DipoleDeriv=-0.3360177,-0.0000012,0. ,0.0000014,-0.3267866,0.,0.,0.,-0.3548996,0.1680086,0.1047177,0.,0.034 7588,0.1633908,0.,0.,0.,0.1774494,0.1680095,-0.1047182,0.,-0.0347612,0 .1633946,0.,0.,0.,0.17745,-0.3360186,0.0000016,0.,0.0000006,-0.3267852 ,0.,0.,0.,-0.3548994,0.1680092,-0.1047183,0.,-0.0347598,0.1633912,0.,0 .,0.,0.1774495,0.1680096,0.1047183,0.,0.0347601,0.1633936,0.,0.,0.,0.1 7745|Polar=11.8006217,0.000052,28.9775285,0.,0.,3.4236361|HyperPolar=0 .0005484,0.0000276,-0.0000554,0.0000162,0.,0.,0.,-0.0000149,0.0000148, 0.|PG=CS [SG(C2H4)]|NImag=0||0.41462822,-0.00000431,0.89387876,0.,0.,0 .13146781,-0.16951698,-0.08737505,0.,0.19543662,-0.08426677,-0.0906224 2,0.,0.10690161,0.12204168,0.,0.,-0.04343376,0.,0.,0.02305009,-0.16951 601,0.08737907,0.,-0.02486395,0.00665485,0.,0.19543509,0.08427050,-0.0 9062639,0.,-0.00665445,0.00623922,0.,-0.10690534,0.12204563,0.,0.,-0.0 4343277,0.,0.,0.00863635,0.,0.,0.02304905,-0.07140063,-0.00000009,0.,- 0.00209759,-0.02913261,0.,-0.00209698,0.02913224,0.,0.41462932,0.00000 027,-0.64447947,0.,-0.01288391,-0.03407514,0.,0.01288321,-0.03407518,0 .,0.00000049,0.89387794,0.,0.,-0.05698351,0.,0.,0.00619118,0.,0.,0.006 19107,0.,0.,0.13146767,-0.00209746,0.01288387,0.,0.00129192,-0.0000844 6,0.,-0.00025001,0.00007262,0.,-0.16951812,0.08737695,0.,0.19543755,0. 02913267,-0.03407545,0.,0.00008446,-0.00052050,0.,0.00007260,-0.003062 81,0.,0.08426866,-0.09062331,0.,-0.10690358,0.12204286,0.,0.,0.0061911 7,0.,0.,-0.00442066,0.,0.,0.00997682,0.,0.,-0.04343293,0.,0.,0.0230492 4,-0.00209720,-0.01288348,0.,-0.00025000,-0.00007261,0.,0.00129188,0.0 0008442,0.,-0.16951606,-0.08737701,0.,-0.02486386,-0.00665483,0.,0.195 43527,-0.02913236,-0.03407508,0.,-0.00007263,-0.00306280,0.,-0.0000844 2,-0.00052044,0.,-0.08426869,-0.09062489,0.,0.00665457,0.00623925,0.,0 .10690354,0.12204399,0.,0.,0.00619113,0.,0.,0.00997677,0.,0.,-0.004420 56,0.,0.,-0.04343339,0.,0.,0.00863632,0.,0.,0.02304969||-0.00000306,-0 .00007749,0.,0.00002823,0.00000788,0.,-0.00002542,0.00000704,0.,0.0000 0085,0.00007669,0.,0.00002646,-0.00000653,0.,-0.00002706,-0.00000758,0 .|||@ I LOVE MANKIND - IT'S PEOPLE I CAN'T STAND. -- LINUS OF PEANUTS Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 20 15:25:33 2017.