Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1436. 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 17-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Al der part\New attempt\ethene opt+freq.chk Default route: MaxDisk=10GB -------------------------------- # opt freq am1 geom=connectivity -------------------------------- 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=700000,71=1/1,2,3; 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=700000,71=1,135=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 1.05263 -0.82237 0. C 2.37855 -0.82237 0. H 0.45905 0.10167 0. H 0.45902 -1.74638 -0.00002 H 2.97213 -1.74641 -0.00002 H 2.97216 0.10165 0.00003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.0983 estimate D2E/DX2 ! ! R4 R(2,5) 1.0983 estimate D2E/DX2 ! ! R5 R(2,6) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.7159 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.718 estimate D2E/DX2 ! ! A3 A(3,1,4) 114.5661 estimate D2E/DX2 ! ! A4 A(1,2,5) 122.7159 estimate D2E/DX2 ! ! A5 A(1,2,6) 122.718 estimate D2E/DX2 ! ! A6 A(5,2,6) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -179.9988 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.0016 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -0.0002 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -179.9998 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 1.052632 -0.822368 0.000000 2 6 0 2.378548 -0.822368 0.000000 3 1 0 0.459047 0.101670 0.000000 4 1 0 0.459016 -1.746382 -0.000022 5 1 0 2.972133 -1.746406 -0.000019 6 1 0 2.972164 0.101646 0.000026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 1.098263 2.130353 1.848052 0.000000 5 H 2.130336 1.098267 3.119453 2.513117 0.000000 6 H 2.130353 1.098263 2.513117 3.119474 1.848052 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662958 0.000000 -0.000001 2 6 0 0.662958 0.000000 -0.000001 3 1 0 -1.256543 -0.924038 -0.000001 4 1 0 -1.256574 0.924014 0.000021 5 1 0 1.256543 0.924038 0.000018 6 1 0 1.256574 -0.924014 -0.000027 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8262404 29.8802187 24.8276164 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 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 27.1308584372 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= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884401. 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(RAM1) = 0.261902371786E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 1.0037 ********************************************************************** 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 -- -1.21851 -0.80441 -0.58045 -0.52563 -0.43497 Alpha occ. eigenvalues -- -0.38777 Alpha virt. eigenvalues -- 0.05284 0.14739 0.16158 0.18681 0.20430 Alpha virt. eigenvalues -- 0.21285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.217961 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.217961 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891022 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.891017 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.891022 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891017 Mulliken charges: 1 1 C -0.217961 2 C -0.217961 3 H 0.108978 4 H 0.108983 5 H 0.108978 6 H 0.108983 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 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= 2.713085843722D+01 E-N=-3.922103583196D+01 KE=-7.084829836467D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000012953 0.000005349 -0.000001905 2 6 0.000012953 -0.000005349 0.000000851 3 1 -0.000009536 0.000013998 0.000000944 4 1 -0.000008180 -0.000015822 0.000000310 5 1 0.000009536 -0.000013998 0.000000217 6 1 0.000008180 0.000015822 -0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015822 RMS 0.000009447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030669 RMS 0.000012017 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 0.60481 R2 0.00000 0.33875 R3 0.00000 0.00000 0.33875 R4 0.00000 0.00000 0.00000 0.33875 R5 0.00000 0.00000 0.00000 0.00000 0.33875 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 0.03069 D2 0.00000 0.00000 0.03069 D3 0.00000 0.00000 0.00000 0.03069 D4 0.00000 0.00000 0.00000 0.00000 0.03069 ITU= 0 Eigenvalues --- 0.03069 0.03069 0.03069 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.60481 RFO step: Lambda= 0.00000000D+00 EMin= 3.06874503D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 0.00003 0.00000 0.00005 0.00005 2.50567 R2 2.07542 0.00002 0.00000 0.00005 0.00005 2.07547 R3 2.07542 0.00002 0.00000 0.00005 0.00005 2.07547 R4 2.07542 0.00002 0.00000 0.00005 0.00005 2.07547 R5 2.07542 0.00002 0.00000 0.00005 0.00005 2.07547 A1 2.14180 0.00000 0.00000 0.00001 0.00001 2.14181 A2 2.14183 0.00000 0.00000 -0.00002 -0.00002 2.14182 A3 1.99956 0.00000 0.00000 0.00001 0.00001 1.99956 A4 2.14180 0.00000 0.00000 0.00001 0.00001 2.14181 A5 2.14183 0.00000 0.00000 -0.00002 -0.00002 2.14182 A6 1.99956 0.00000 0.00000 0.00001 0.00001 1.99956 D1 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D2 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D3 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D4 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000057 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy=-2.644693D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0983 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0983 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0983 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0983 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.7159 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.718 -DE/DX = 0.0 ! ! A3 A(3,1,4) 114.5661 -DE/DX = 0.0 ! ! A4 A(1,2,5) 122.7159 -DE/DX = 0.0 ! ! A5 A(1,2,6) 122.718 -DE/DX = 0.0 ! ! A6 A(5,2,6) 114.5661 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 180.0012 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0016 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -0.0002 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -179.9998 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.052632 -0.822368 0.000000 2 6 0 2.378548 -0.822368 0.000000 3 1 0 0.459047 0.101670 0.000000 4 1 0 0.459016 -1.746382 -0.000022 5 1 0 2.972133 -1.746406 -0.000019 6 1 0 2.972164 0.101646 0.000026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 1.098263 2.130353 1.848052 0.000000 5 H 2.130336 1.098267 3.119453 2.513117 0.000000 6 H 2.130353 1.098263 2.513117 3.119474 1.848052 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662958 0.000000 -0.000001 2 6 0 0.662958 0.000000 -0.000001 3 1 0 -1.256543 -0.924038 -0.000001 4 1 0 -1.256574 0.924014 0.000021 5 1 0 1.256543 0.924038 0.000018 6 1 0 1.256574 -0.924014 -0.000027 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8262404 29.8802187 24.8276164 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RAM1|ZDO|C2H4|DV1111|17-Mar-2014|0 ||# opt freq am1 geom=connectivity||Title Card Required||0,1|C,1.05263 156,-0.82236841,0.|C,2.37854756,-0.82236841,0.|H,0.45904656,0.10166959 ,0.|H,0.45901556,-1.74638241,-0.000022|H,2.97213256,-1.74640641,-0.000 019|H,2.97216356,0.10164559,0.000026||Version=EM64W-G09RevD.01|State=1 -A|HF=0.0261902|RMSD=5.060e-009|RMSF=9.447e-006|Dipole=0.,0.,-0.000004 2|PG=C01 [X(C2H4)]||@ IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951 Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 17 11:44:21 2014. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/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=700000,70=2,71=2,116=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: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\ethene opt+freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.05263156,-0.82236841,0. C,0,2.37854756,-0.82236841,0. H,0,0.45904656,0.10166959,0. H,0,0.45901556,-1.74638241,-0.000022 H,0,2.97213256,-1.74640641,-0.000019 H,0,2.97216356,0.10164559,0.000026 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0983 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0983 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0983 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0983 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.7159 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.718 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 114.5661 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 122.7159 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 122.718 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 114.5661 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -179.9988 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.0016 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -0.0002 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -179.9998 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 1.052632 -0.822368 0.000000 2 6 0 2.378548 -0.822368 0.000000 3 1 0 0.459047 0.101670 0.000000 4 1 0 0.459016 -1.746382 -0.000022 5 1 0 2.972133 -1.746406 -0.000019 6 1 0 2.972164 0.101646 0.000026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 1.098263 2.130353 1.848052 0.000000 5 H 2.130336 1.098267 3.119453 2.513117 0.000000 6 H 2.130353 1.098263 2.513117 3.119474 1.848052 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662958 0.000000 -0.000001 2 6 0 0.662958 0.000000 -0.000001 3 1 0 -1.256543 -0.924038 -0.000001 4 1 0 -1.256574 0.924014 0.000021 5 1 0 1.256543 0.924038 0.000018 6 1 0 1.256574 -0.924014 -0.000027 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8262404 29.8802187 24.8276164 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 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 27.1308584372 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= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Phys experiment\Diels-Alder part\New attempt\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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884401. 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(RAM1) = 0.261902371785E-01 A.U. after 2 cycles NFock= 1 Conv=0.39D-09 -V/T= 1.0037 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=867399. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 21. LinEq1: Iter= 0 NonCon= 21 RMS=5.56D-01 Max=2.84D+00 NDo= 21 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=5.27D-02 Max=2.37D-01 NDo= 21 LinEq1: Iter= 2 NonCon= 21 RMS=5.01D-03 Max=1.64D-02 NDo= 21 LinEq1: Iter= 3 NonCon= 21 RMS=4.50D-04 Max=1.93D-03 NDo= 21 LinEq1: Iter= 4 NonCon= 20 RMS=2.98D-05 Max=1.20D-04 NDo= 21 LinEq1: Iter= 5 NonCon= 20 RMS=2.17D-06 Max=7.73D-06 NDo= 21 LinEq1: Iter= 6 NonCon= 7 RMS=2.22D-07 Max=8.72D-07 NDo= 21 LinEq1: Iter= 7 NonCon= 1 RMS=1.00D-08 Max=5.32D-08 NDo= 21 LinEq1: Iter= 8 NonCon= 0 RMS=4.12D-12 Max=2.16D-11 NDo= 21 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 16.66 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 -- -1.21851 -0.80441 -0.58045 -0.52563 -0.43497 Alpha occ. eigenvalues -- -0.38777 Alpha virt. eigenvalues -- 0.05284 0.14739 0.16158 0.18681 0.20430 Alpha virt. eigenvalues -- 0.21285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.217961 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.217961 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891022 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.891017 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.891022 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891017 Mulliken charges: 1 1 C -0.217961 2 C -0.217961 3 H 0.108978 4 H 0.108983 5 H 0.108978 6 H 0.108983 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 APT charges: 1 1 C -0.174831 2 C -0.174831 3 H 0.087413 4 H 0.087419 5 H 0.087413 6 H 0.087419 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 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= 2.713085843722D+01 E-N=-3.922103583118D+01 KE=-7.084829836307D+00 Exact polarizability: 30.470 0.000 15.932 0.000 0.000 3.581 Approx polarizability: 21.929 0.000 9.234 0.000 0.000 2.540 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -14.9629 -8.8144 -6.8552 -0.0003 -0.0002 -0.0001 Low frequencies --- 834.3254 873.9931 1056.0433 Diagonal vibrational polarizability: 0.1192980 0.0546415 2.3000234 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 -- 834.3254 873.9931 1056.0433 Red. masses -- 1.0495 1.0078 1.5380 Frc consts -- 0.4304 0.4536 1.0106 IR Inten -- 0.6112 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.16 2 6 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 3 1 0.43 -0.26 0.00 0.00 0.00 0.50 0.00 0.00 -0.49 4 1 -0.43 -0.26 0.00 0.00 0.00 -0.50 0.00 0.00 -0.49 5 1 0.43 -0.26 0.00 0.00 0.00 0.50 0.00 0.00 0.49 6 1 -0.43 -0.26 0.00 0.00 0.00 -0.50 0.00 0.00 0.49 4 5 6 A A A Frequencies -- 1067.4304 1167.1430 1387.7562 Red. masses -- 1.1607 1.5767 1.0161 Frc consts -- 0.7792 1.2654 1.1530 IR Inten -- 97.3819 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.16 0.00 0.02 0.00 0.00 2 6 0.00 0.00 0.08 0.00 -0.16 0.00 -0.02 0.00 0.00 3 1 0.00 0.00 -0.50 0.46 -0.17 0.00 0.43 -0.25 0.00 4 1 0.00 0.00 -0.50 -0.46 -0.17 0.00 0.43 0.25 0.00 5 1 0.00 0.00 -0.50 -0.46 0.17 0.00 -0.43 0.25 0.00 6 1 0.00 0.00 -0.50 0.46 0.17 0.00 -0.43 -0.25 0.00 7 8 9 A A A Frequencies -- 1412.2134 1826.8966 3152.9036 Red. masses -- 1.1090 7.1878 1.0961 Frc consts -- 1.3031 14.1342 6.4198 IR Inten -- 1.8600 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 0.53 0.00 0.00 0.00 -0.06 0.00 2 6 0.07 0.00 0.00 -0.53 0.00 0.00 0.00 0.06 0.00 3 1 -0.40 0.29 0.00 0.05 0.33 0.00 0.28 0.41 0.00 4 1 -0.40 -0.29 0.00 0.05 -0.33 0.00 -0.28 0.41 0.00 5 1 -0.40 0.29 0.00 -0.05 -0.33 0.00 -0.28 -0.41 0.00 6 1 -0.40 -0.29 0.00 -0.05 0.33 0.00 0.28 -0.41 0.00 10 11 12 A A A Frequencies -- 3185.3967 3209.6124 3217.2173 Red. masses -- 1.1100 1.0587 1.0504 Frc consts -- 6.6357 6.4259 6.4058 IR Inten -- 11.6929 0.0000 36.2306 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 2 6 0.00 0.07 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 3 1 -0.29 -0.41 0.00 -0.26 -0.43 0.00 0.26 0.42 0.00 4 1 0.29 -0.41 0.00 -0.26 0.43 0.00 0.26 -0.42 0.00 5 1 -0.29 -0.41 0.00 0.26 0.43 0.00 0.26 0.42 0.00 6 1 0.29 -0.41 0.00 0.26 -0.43 0.00 0.26 -0.42 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 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 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 -- 12.29168 60.39920 72.69088 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00002 Z 0.00000 0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 7.04654 1.43402 1.19154 Rotational constants (GHZ): 146.82624 29.88022 24.82762 Zero-point vibrational energy 133927.5 (Joules/Mol) 32.00944 (Kcal/Mol) Vibrational temperatures: 1200.41 1257.48 1519.41 1535.79 1679.26 (Kelvin) 1996.67 2031.86 2628.49 4536.32 4583.07 4617.91 4628.85 Zero-point correction= 0.051010 (Hartree/Particle) Thermal correction to Energy= 0.054065 Thermal correction to Enthalpy= 0.055009 Thermal correction to Gibbs Free Energy= 0.028818 Sum of electronic and zero-point Energies= 0.077201 Sum of electronic and thermal Energies= 0.080255 Sum of electronic and thermal Enthalpies= 0.081199 Sum of electronic and thermal Free Energies= 0.055008 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 33.926 8.185 55.124 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 18.629 Vibrational 32.149 2.224 0.568 Q Log10(Q) Ln(Q) Total Bot 0.555727D-13 -13.255139 -30.521084 Total V=0 0.161406D+11 10.207918 23.504601 Vib (Bot) 0.362271D-23 -23.440966 -53.974819 Vib (V=0) 0.105218D+01 0.022091 0.050866 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.262971D+04 3.419908 7.874628 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012954 0.000005349 -0.000001905 2 6 0.000012954 -0.000005349 0.000000851 3 1 -0.000009536 0.000013998 0.000000944 4 1 -0.000008180 -0.000015822 0.000000310 5 1 0.000009536 -0.000013998 0.000000217 6 1 0.000008180 0.000015822 -0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015822 RMS 0.000009447 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030669 RMS 0.000012017 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 0.82168 R2 0.02626 0.36255 R3 0.02626 0.01548 0.36255 R4 0.02626 0.00018 0.00050 0.36255 R5 0.02626 0.00050 0.00018 0.01548 0.36255 A1 0.01694 0.01560 -0.02216 0.00187 -0.00116 A2 0.01694 -0.02216 0.01560 -0.00116 0.00187 A3 -0.03387 0.00656 0.00656 -0.00071 -0.00071 A4 0.01694 0.00187 -0.00116 0.01560 -0.02216 A5 0.01694 -0.00116 0.00187 -0.02216 0.01560 A6 -0.03387 -0.00071 -0.00071 0.00656 0.00656 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 0.07812 A2 -0.04399 0.07811 A3 -0.03413 -0.03413 0.06826 A4 0.00545 -0.00407 -0.00138 0.07812 A5 -0.00407 0.00545 -0.00138 -0.04399 0.07811 A6 -0.00138 -0.00138 0.00276 -0.03413 -0.03413 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 0.06826 D1 0.00000 0.03392 D2 0.00000 0.00555 0.02578 D3 0.00000 0.00555 -0.01467 0.02578 D4 0.00000 -0.02281 0.00555 0.00555 0.03392 ITU= 0 Eigenvalues --- 0.02221 0.04045 0.05674 0.09768 0.10100 Eigenvalues --- 0.10755 0.12415 0.35241 0.35422 0.37360 Eigenvalues --- 0.37793 0.83232 Angle between quadratic step and forces= 32.22 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 0.00003 0.00000 0.00003 0.00003 2.50565 R2 2.07542 0.00002 0.00000 0.00004 0.00004 2.07546 R3 2.07542 0.00002 0.00000 0.00005 0.00005 2.07546 R4 2.07542 0.00002 0.00000 0.00004 0.00004 2.07546 R5 2.07542 0.00002 0.00000 0.00005 0.00005 2.07546 A1 2.14180 0.00000 0.00000 0.00001 0.00001 2.14181 A2 2.14183 0.00000 0.00000 -0.00002 -0.00002 2.14181 A3 1.99956 0.00000 0.00000 0.00001 0.00001 1.99957 A4 2.14180 0.00000 0.00000 0.00001 0.00001 2.14181 A5 2.14183 0.00000 0.00000 -0.00002 -0.00002 2.14181 A6 1.99956 0.00000 0.00000 0.00001 0.00001 1.99957 D1 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D2 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000048 0.001800 YES RMS Displacement 0.000029 0.001200 YES Predicted change in Energy=-2.127789D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0983 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0983 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0983 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0983 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.7159 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.718 -DE/DX = 0.0 ! ! A3 A(3,1,4) 114.5661 -DE/DX = 0.0 ! ! A4 A(1,2,5) 122.7159 -DE/DX = 0.0 ! ! A5 A(1,2,6) 122.718 -DE/DX = 0.0 ! ! A6 A(5,2,6) 114.5661 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 180.0012 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0016 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -0.0002 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -179.9998 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RAM1|ZDO|C2H4|DV1111|17-Mar-2014|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Title Card Required||0,1|C,1.05263156,-0.82236841,0.|C,2.37854756,-0.822368 41,0.|H,0.45904656,0.10166959,0.|H,0.45901556,-1.74638241,-0.000022|H, 2.97213256,-1.74640641,-0.000019|H,2.97216356,0.10164559,0.000026||Ver sion=EM64W-G09RevD.01|State=1-A|HF=0.0261902|RMSD=3.924e-010|RMSF=9.44 7e-006|ZeroPoint=0.0510103|Thermal=0.0540647|Dipole=0.,0.,-0.0000042|D ipoleDeriv=-0.1331064,-0.0000055,0.0000028,-0.0000028,-0.0977988,0.000 0007,0.0000055,0.0000029,-0.2935893,-0.1331064,-0.0000055,0.,-0.000002 8,-0.0977988,0.0000064,0.000001,0.0000042,-0.2935893,0.0665479,-0.0196 735,-0.0000011,-0.0683444,0.048897,-0.0000016,-0.0000033,-0.0000012,0. 1467928,0.0665584,0.0196789,-0.0000008,0.0683473,0.0489025,-0.0000008, -0.0000017,-0.0000022,0.1467964,0.0665479,-0.0196735,-0.000001,-0.0683 444,0.048897,-0.0000023,-0.0000025,-0.0000022,0.1467928,0.0665584,0.01 96789,0.0000002,0.0683473,0.0489025,-0.0000024,0.0000009,-0.0000016,0. 1467964|Polar=30.4696108,-0.0000246,15.9320702,0.0000035,0.0002239,3.5 807617|HyperPolar=0.,0.,0.,0.,0.000103,0.000324,-0.0001013,0.,0.,-0.00 00407|PG=C01 [X(C2H4)]|NImag=0||0.98706827,0.00000609,0.55860241,0.000 00370,0.00000563,0.13250582,-0.68885352,-0.00000038,-0.00000064,0.9870 6827,-0.00000038,-0.08196696,-0.00000044,0.00000609,0.55860241,-0.0000 0050,-0.00000042,-0.05809206,0.00000180,0.00000982,0.13250582,-0.11748 245,0.12240445,0.00000006,-0.03162001,0.03063681,0.00000025,0.14513175 ,0.12667092,-0.23739590,-0.00000031,0.00944197,-0.00092471,0.00000003, -0.14401587,0.26723558,-0.00000023,-0.00000009,-0.04374494,0.00000019, 0.00000010,0.00653786,-0.00000008,0.00000072,0.02321443,-0.11749241,-0 .12241113,-0.00000282,-0.03161988,-0.03063584,-0.00000074,0.00714395,0 .00848090,0.00000011,0.14514144,-0.12667806,-0.23739127,-0.00000450,-0 .00944055,-0.00092355,-0.00000018,-0.00848194,-0.02982347,-0.00000061, 0.14402253,0.26722988,-0.00000302,-0.00000463,-0.04374389,-0.00000026, -0.00000016,0.00653716,-0.00000018,-0.00000043,0.00865177,0.00000346,0 .00000535,0.02321408,-0.03162001,0.03063681,0.00000047,-0.11748245,0.1 2240445,0.00000259,-0.00298582,-0.00056070,0.,-0.00018742,0.00001722,0 .,0.14513175,0.00944197,-0.00092471,-0.00000014,0.12667092,-0.23739590 ,-0.00000393,-0.00056070,0.00026340,-0.00000025,-0.00001723,0.00064509 ,0.00000011,-0.14401587,0.26723558,0.00000014,-0.00000025,0.00653786,0 .00000265,-0.00000389,-0.04374494,-0.00000008,-0.00000007,0.00995595,0 .00000003,0.00000009,-0.00461506,-0.00000290,0.00000503,0.02321443,-0. 03161988,-0.03063584,-0.00000076,-0.11749241,-0.12241113,-0.00000340,- 0.00018742,-0.00001723,0.00000001,-0.00298569,0.00056081,-0.00000001,0 .00714395,0.00848090,0.00000016,0.14514144,-0.00944055,-0.00092355,-0. 00000024,-0.12667806,-0.23739127,-0.00000531,0.00001722,0.00064509,0.0 0000013,0.00056081,0.00026331,-0.00000024,-0.00848194,-0.02982347,-0.0 0000092,0.14402253,0.26722988,-0.00000009,-0.00000023,0.00653716,-0.00 000375,-0.00000543,-0.04374389,0.00000004,0.00000005,-0.00461506,-0.00 000003,-0.00000014,0.00995596,-0.00000017,-0.00000083,0.00865177,0.000 00400,0.00000659,0.02321408||0.00001295,-0.00000535,0.00000191,-0.0000 1295,0.00000535,-0.00000085,0.00000954,-0.00001400,-0.00000094,0.00000 818,0.00001582,-0.00000031,-0.00000954,0.00001400,-0.00000022,-0.00000 818,-0.00001582,0.00000042|||@ IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951 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 Mon Mar 17 11:44:26 2014.