Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5836. 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 13-Dec-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\rt1714\Desktop\computational lab\Exercise 1\2nd try\Re actant with jmol\ethene\ethene_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 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=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=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=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.6637 -0.0075 0. C 0.6637 -0.0075 0. H -1.323 -0.86172 -0.00001 H -1.197 0.94272 0.00002 H 1.197 0.94272 0.00001 H 1.323 -0.86172 -0.00003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3274 estimate D2E/DX2 ! ! R2 R(1,3) 1.0791 estimate D2E/DX2 ! ! R3 R(1,4) 1.0896 estimate D2E/DX2 ! ! R4 R(2,5) 1.0896 estimate D2E/DX2 ! ! R5 R(2,6) 1.0791 estimate D2E/DX2 ! ! A1 A(2,1,3) 127.6615 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.3028 estimate D2E/DX2 ! ! A3 A(3,1,4) 113.0357 estimate D2E/DX2 ! ! A4 A(1,2,5) 119.3028 estimate D2E/DX2 ! ! A5 A(1,2,6) 127.6615 estimate D2E/DX2 ! ! A6 A(5,2,6) 113.0357 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 179.9995 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -0.0001 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 0.0 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -179.9996 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 -0.663703 -0.007500 0.000004 2 6 0 0.663703 -0.007500 -0.000003 3 1 0 -1.323002 -0.861719 -0.000012 4 1 0 -1.197002 0.942718 0.000021 5 1 0 1.197002 0.942719 0.000008 6 1 0 1.323002 -0.861718 -0.000025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327406 0.000000 3 H 1.079058 2.162565 0.000000 4 H 1.089643 2.089291 1.808831 0.000000 5 H 2.089292 1.089644 3.099422 2.394004 0.000000 6 H 2.162564 1.079057 2.646004 3.099421 1.808831 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 0.663703 -0.012000 -0.000004 2 6 0 -0.663703 -0.012000 0.000003 3 1 0 1.323002 -0.866219 0.000012 4 1 0 1.197002 0.938218 -0.000021 5 1 0 -1.197002 0.938219 -0.000008 6 1 0 -1.323002 -0.866218 0.000025 --------------------------------------------------------------------- Rotational constants (GHZ): 153.6375612 29.7489086 24.9230479 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.254216910383 -0.022676337018 -0.000007795120 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.254216896766 -0.022677090171 0.000005432963 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 2.500111944741 -1.636915930448 0.000022440498 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 2.262005428184 1.772975752106 -0.000039920465 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.262006492849 1.772976283507 -0.000015354025 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -2.500110961779 -1.636915542029 0.000047006938 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 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 27.4842878286 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(RPM6) = 0.262586593115E-01 A.U. after 10 cycles NFock= 9 Conv=0.24D-08 -V/T= 1.0038 ********************************************************************** 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 -- -0.98641 -0.75547 -0.58806 -0.53105 -0.44144 Alpha occ. eigenvalues -- -0.39208 Alpha virt. eigenvalues -- 0.04272 0.19985 0.21044 0.23022 0.23844 Alpha virt. eigenvalues -- 0.23913 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -0.98641 -0.75547 -0.58806 -0.53105 -0.44144 1 1 C 1S 0.60013 0.44494 -0.02191 -0.00248 0.00819 2 1PX -0.18509 0.32530 -0.04271 0.61152 -0.01097 3 1PY 0.01100 -0.00045 0.55778 0.05037 0.50497 4 1PZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 5 2 C 1S 0.60013 -0.44494 -0.02191 -0.00248 -0.00819 6 1PX 0.18509 0.32530 0.04271 -0.61152 -0.01097 7 1PY 0.01100 0.00045 0.55778 0.05037 -0.50497 8 1PZ 0.00000 0.00000 -0.00001 0.00000 0.00001 9 3 H 1S 0.22192 0.32490 -0.31723 0.24195 -0.33606 10 4 H 1S 0.23709 0.30108 0.29316 0.25488 0.36315 11 5 H 1S 0.23709 -0.30108 0.29316 0.25488 -0.36315 12 6 H 1S 0.22192 -0.32490 -0.31723 0.24195 0.33606 6 7 8 9 10 O V V V V Eigenvalues -- -0.39208 0.04272 0.19985 0.21044 0.23022 1 1 C 1S 0.00000 0.00000 0.02543 -0.05808 0.51799 2 1PX 0.00000 0.00000 -0.00171 0.58733 -0.16296 3 1PY 0.00001 0.00001 0.43131 0.08539 -0.15349 4 1PZ 0.70711 0.70711 -0.00001 0.00000 0.00001 5 2 C 1S 0.00000 0.00000 0.02544 0.05808 -0.51798 6 1PX 0.00001 0.00000 0.00170 0.58733 -0.16296 7 1PY 0.00001 -0.00001 0.43131 -0.08538 0.15349 8 1PZ 0.70711 -0.70711 -0.00001 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.36334 -0.22397 -0.39235 10 4 H 1S 0.00000 0.00000 -0.42580 -0.30695 -0.16626 11 5 H 1S 0.00000 0.00000 -0.42581 0.30694 0.16625 12 6 H 1S 0.00000 0.00000 0.36333 0.22397 0.39234 11 12 V V Eigenvalues -- 0.23844 0.23913 1 1 C 1S -0.37240 -0.17408 2 1PX -0.29996 0.15009 3 1PY 0.01411 -0.46277 4 1PZ 0.00000 0.00001 5 2 C 1S -0.37246 0.17396 6 1PX 0.29991 0.15018 7 1PY 0.01396 0.46277 8 1PZ 0.00000 -0.00001 9 3 H 1S 0.39950 -0.27816 10 4 H 1S 0.33396 0.39454 11 5 H 1S 0.33408 -0.39443 12 6 H 1S 0.39941 0.27828 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11736 2 1PX 0.06597 1.03196 3 1PY -0.00361 -0.00148 1.13754 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 C 1S 0.32522 -0.51263 -0.01936 0.00000 1.11736 6 1PX 0.51263 -0.60818 -0.02126 0.00001 -0.06597 7 1PY -0.01936 0.02126 0.11756 0.00002 -0.00361 8 1PZ 0.00000 0.00001 0.00002 1.00000 0.00000 9 3 H 1S 0.56267 0.45962 -0.66433 0.00001 -0.00455 10 4 H 1S 0.54434 0.38684 0.72442 -0.00001 -0.00341 11 5 H 1S -0.00341 0.01100 -0.00856 0.00000 0.54434 12 6 H 1S -0.00455 0.02211 0.01507 0.00000 0.56267 6 7 8 9 10 6 1PX 1.03196 7 1PY 0.00148 1.13754 8 1PZ 0.00000 0.00000 1.00000 9 3 H 1S -0.02211 0.01507 0.00000 0.85384 10 4 H 1S -0.01100 -0.00856 0.00000 -0.00588 0.85930 11 5 H 1S -0.38684 0.72442 -0.00001 0.09101 -0.03082 12 6 H 1S -0.45962 -0.66433 0.00002 -0.02015 0.09101 11 12 11 5 H 1S 0.85930 12 6 H 1S -0.00588 0.85384 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11736 2 1PX 0.00000 1.03196 3 1PY 0.00000 0.00000 1.13754 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11736 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.03196 7 1PY 0.00000 1.13754 8 1PZ 0.00000 0.00000 1.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.85384 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85930 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 11 5 H 1S 0.85930 12 6 H 1S 0.00000 0.85384 Gross orbital populations: 1 1 1 C 1S 1.11736 2 1PX 1.03196 3 1PY 1.13754 4 1PZ 1.00000 5 2 C 1S 1.11736 6 1PX 1.03196 7 1PY 1.13754 8 1PZ 1.00000 9 3 H 1S 0.85384 10 4 H 1S 0.85930 11 5 H 1S 0.85930 12 6 H 1S 0.85384 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286859 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.286859 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.853844 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859297 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859297 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853844 Mulliken charges: 1 1 C -0.286859 2 C -0.286859 3 H 0.146156 4 H 0.140703 5 H 0.140703 6 H 0.146156 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= 0.1127 Z= 0.0000 Tot= 0.1127 N-N= 2.748428782856D+01 E-N=-4.054724506656D+01 KE=-6.979811977694D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.986411 -0.957552 2 O -0.755466 -0.744153 3 O -0.588059 -0.547976 4 O -0.531047 -0.456794 5 O -0.441440 -0.436659 6 O -0.392078 -0.346772 7 V 0.042722 -0.210562 8 V 0.199847 -0.204808 9 V 0.210437 -0.128808 10 V 0.230220 -0.193808 11 V 0.238442 -0.189920 12 V 0.239130 -0.156881 Total kinetic energy from orbitals=-6.979811977694D+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 -0.000713195 0.004200448 -0.000000426 2 6 0.000713179 0.004201074 -0.000000380 3 1 0.003623935 -0.001091961 0.000000231 4 1 -0.002913799 -0.003108482 0.000000182 5 1 0.002913595 -0.003108823 0.000000174 6 1 -0.003623716 -0.001092256 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.004201074 RMS 0.002371900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007980031 RMS 0.004082290 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 -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.60123 R2 0.00000 0.36108 R3 0.00000 0.00000 0.34854 R4 0.00000 0.00000 0.00000 0.34854 R5 0.00000 0.00000 0.00000 0.00000 0.36109 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 0.03049 D2 0.00000 0.00000 0.03049 D3 0.00000 0.00000 0.00000 0.03049 D4 0.00000 0.00000 0.00000 0.00000 0.03049 ITU= 0 Eigenvalues --- 0.03049 0.03049 0.03049 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.34854 0.34854 0.36108 Eigenvalues --- 0.36109 0.60123 RFO step: Lambda=-1.52409633D-03 EMin= 3.04903518D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04566072 RMS(Int)= 0.00123449 Iteration 2 RMS(Cart)= 0.00123482 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50843 0.00000 0.00000 0.00001 0.00001 2.50844 R2 2.03912 -0.00135 0.00000 -0.00372 -0.00372 2.03540 R3 2.05913 -0.00128 0.00000 -0.00367 -0.00367 2.05546 R4 2.05913 -0.00129 0.00000 -0.00367 -0.00367 2.05546 R5 2.03912 -0.00135 0.00000 -0.00372 -0.00372 2.03540 A1 2.22811 -0.00760 0.00000 -0.04702 -0.04702 2.18109 A2 2.08223 0.00798 0.00000 0.04940 0.04940 2.13163 A3 1.97284 -0.00038 0.00000 -0.00238 -0.00238 1.97046 A4 2.08223 0.00798 0.00000 0.04940 0.04940 2.13163 A5 2.22811 -0.00760 0.00000 -0.04702 -0.04702 2.18109 A6 1.97284 -0.00038 0.00000 -0.00238 -0.00238 1.97046 D1 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.007980 0.000450 NO RMS Force 0.004082 0.000300 NO Maximum Displacement 0.085498 0.001800 NO RMS Displacement 0.045586 0.001200 NO Predicted change in Energy=-7.691877D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663704 0.011691 0.000000 2 6 0 0.663704 0.011691 -0.000006 3 1 0 -1.280993 -0.870960 -0.000010 4 1 0 -1.242246 0.932768 0.000023 5 1 0 1.242245 0.932769 0.000010 6 1 0 1.280994 -0.870959 -0.000023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327409 0.000000 3 H 1.077088 2.135631 0.000000 4 H 1.087701 2.116844 1.804144 0.000000 5 H 2.116844 1.087701 3.101640 2.484491 0.000000 6 H 2.135631 1.077088 2.561987 3.101640 1.804144 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 0.663704 -0.004803 -0.000003 2 6 0 -0.663704 -0.004803 0.000004 3 1 0 1.280993 -0.887454 0.000008 4 1 0 1.242246 0.916274 -0.000025 5 1 0 -1.242246 0.916274 -0.000012 6 1 0 -1.280994 -0.887454 0.000021 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0710857 29.7454090 24.9319707 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 27.4919803556 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: "\\icnas3.cc.ic.ac.uk\rt1714\Desktop\computational lab\Exercise 1\2nd try\Reactant with jmol\ethene\ethene_PM6.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(RPM6) = 0.252653149473E-01 A.U. after 9 cycles NFock= 8 Conv=0.65D-08 -V/T= 1.0036 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 -0.000110506 0.004142883 0.000000404 2 6 0.000110506 0.004143151 0.000000401 3 1 0.000284525 -0.001834334 -0.000000191 4 1 0.000205819 -0.002308585 -0.000000216 5 1 -0.000205856 -0.002308682 -0.000000199 6 1 -0.000284487 -0.001834433 -0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.004143151 RMS 0.001699505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002464842 RMS 0.001531378 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.93D-04 DEPred=-7.69D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 9.68D-02 DXNew= 5.0454D-01 2.9039D-01 Trust test= 1.29D+00 RLast= 9.68D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.60136 R2 -0.00097 0.36672 R3 0.00028 -0.00312 0.34803 R4 0.00028 -0.00312 -0.00051 0.34803 R5 -0.00097 0.00564 -0.00312 -0.00312 0.36672 A1 -0.00184 0.00633 -0.01015 -0.01015 0.00633 A2 0.00203 -0.00735 0.01087 0.01087 -0.00735 A3 -0.00019 0.00102 -0.00072 -0.00072 0.00102 A4 0.00203 -0.00735 0.01087 0.01087 -0.00735 A5 -0.00184 0.00633 -0.01015 -0.01015 0.00633 A6 -0.00019 0.00102 -0.00072 -0.00072 0.00102 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 0.14736 A2 0.01195 0.14891 A3 0.00069 -0.00086 0.16017 A4 0.01195 -0.01109 -0.00086 0.14891 A5 -0.01264 0.01195 0.00069 0.01195 0.14736 A6 0.00069 -0.00086 0.00017 -0.00086 0.00069 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 0.16017 D1 0.00000 0.03049 D2 0.00000 0.00000 0.03049 D3 0.00000 0.00000 0.00000 0.03049 D4 0.00000 0.00000 0.00000 0.00000 0.03049 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03049 0.03049 0.03049 0.10727 0.16000 Eigenvalues --- 0.16000 0.16056 0.34833 0.34854 0.36108 Eigenvalues --- 0.37656 0.60141 RFO step: Lambda=-7.21559585D-05 EMin= 3.04903518D-02 Quartic linear search produced a step of 0.44352. Iteration 1 RMS(Cart)= 0.02133151 RMS(Int)= 0.00030797 Iteration 2 RMS(Cart)= 0.00031116 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50844 -0.00038 0.00000 -0.00091 -0.00091 2.50753 R2 2.03540 0.00134 -0.00165 0.00683 0.00518 2.04058 R3 2.05546 -0.00206 -0.00163 -0.00709 -0.00872 2.04674 R4 2.05546 -0.00206 -0.00163 -0.00709 -0.00872 2.04674 R5 2.03540 0.00134 -0.00165 0.00683 0.00518 2.04058 A1 2.18109 -0.00246 -0.02086 -0.00355 -0.02440 2.15669 A2 2.13163 0.00232 0.02191 0.00125 0.02316 2.15480 A3 1.97046 0.00015 -0.00106 0.00230 0.00124 1.97170 A4 2.13163 0.00232 0.02191 0.00125 0.02316 2.15480 A5 2.18109 -0.00246 -0.02086 -0.00355 -0.02440 2.15669 A6 1.97046 0.00015 -0.00106 0.00230 0.00124 1.97170 D1 -3.14159 0.00000 0.00001 -0.00002 -0.00001 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 -0.00001 0.00002 0.00001 -3.14159 Item Value Threshold Converged? Maximum Force 0.002465 0.000450 NO RMS Force 0.001531 0.000300 NO Maximum Displacement 0.038636 0.001800 NO RMS Displacement 0.021333 0.001200 NO Predicted change in Energy=-1.379514D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663463 0.023218 0.000004 2 6 0 0.663463 0.023218 -0.000002 3 1 0 -1.260548 -0.876517 -0.000012 4 1 0 -1.260639 0.926798 0.000021 5 1 0 1.260639 0.926799 0.000008 6 1 0 1.260548 -0.876516 -0.000025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326926 0.000000 3 H 1.079830 2.123992 0.000000 4 H 1.083087 2.125706 1.803315 0.000000 5 H 2.125706 1.083087 3.099731 2.521278 0.000000 6 H 2.123992 1.079830 2.521096 3.099731 1.803315 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 0.663463 -0.000481 -0.000004 2 6 0 -0.663463 -0.000481 0.000003 3 1 0 1.260548 -0.900216 0.000012 4 1 0 1.260639 0.903100 -0.000020 5 1 0 -1.260639 0.903100 -0.000007 6 1 0 -1.260548 -0.900215 0.000025 --------------------------------------------------------------------- Rotational constants (GHZ): 154.2009273 29.7798116 24.9595398 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 27.5003763305 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: "\\icnas3.cc.ic.ac.uk\rt1714\Desktop\computational lab\Exercise 1\2nd try\Reactant with jmol\ethene\ethene_PM6.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(RPM6) = 0.251164597778E-01 A.U. after 9 cycles NFock= 8 Conv=0.25D-08 -V/T= 1.0036 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 -0.000514048 0.001266790 -0.000000447 2 6 0.000514043 0.001266821 -0.000000450 3 1 -0.000475271 -0.000774214 0.000000223 4 1 0.000369405 -0.000492589 0.000000227 5 1 -0.000369394 -0.000492585 0.000000230 6 1 0.000475266 -0.000774223 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.001266821 RMS 0.000584374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000907892 RMS 0.000431663 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.49D-04 DEPred=-1.38D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.97D-02 DXNew= 5.0454D-01 1.4921D-01 Trust test= 1.08D+00 RLast= 4.97D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.60414 R2 0.00025 0.36477 R3 0.00206 0.00165 0.34277 R4 0.00206 0.00166 -0.00577 0.34277 R5 0.00025 0.00368 0.00166 0.00166 0.36477 A1 0.00445 0.01482 -0.01528 -0.01528 0.01483 A2 -0.00427 -0.01568 0.01573 0.01573 -0.01568 A3 -0.00018 0.00086 -0.00044 -0.00044 0.00086 A4 -0.00427 -0.01568 0.01573 0.01573 -0.01568 A5 0.00445 0.01482 -0.01528 -0.01528 0.01483 A6 -0.00018 0.00086 -0.00044 -0.00044 0.00086 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 0.14854 A2 0.01036 0.15091 A3 0.00110 -0.00127 0.16016 A4 0.01036 -0.00909 -0.00127 0.15091 A5 -0.01146 0.01036 0.00110 0.01036 0.14854 A6 0.00110 -0.00127 0.00016 -0.00127 0.00110 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 0.16016 D1 0.00000 0.03049 D2 0.00000 0.00000 0.03049 D3 0.00000 0.00000 0.00000 0.03049 D4 0.00000 0.00000 0.00000 0.00000 0.03049 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03049 0.03049 0.03049 0.10290 0.16000 Eigenvalues --- 0.16000 0.16064 0.34471 0.34854 0.36108 Eigenvalues --- 0.37622 0.60432 RFO step: Lambda=-6.68514334D-06 EMin= 3.04903518D-02 Quartic linear search produced a step of 0.07429. Iteration 1 RMS(Cart)= 0.00115161 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000000 Iteration 3 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 2.50753 0.00062 -0.00007 0.00114 0.00107 2.50860 R2 2.04058 0.00091 0.00038 0.00230 0.00268 2.04327 R3 2.04674 -0.00061 -0.00065 -0.00143 -0.00208 2.04465 R4 2.04674 -0.00061 -0.00065 -0.00143 -0.00208 2.04465 R5 2.04058 0.00091 0.00039 0.00230 0.00268 2.04327 A1 2.15669 -0.00002 -0.00181 0.00043 -0.00138 2.15531 A2 2.15480 -0.00003 0.00172 -0.00063 0.00109 2.15589 A3 1.97170 0.00005 0.00009 0.00020 0.00029 1.97199 A4 2.15480 -0.00003 0.00172 -0.00063 0.00109 2.15589 A5 2.15669 -0.00002 -0.00181 0.00043 -0.00138 2.15531 A6 1.97170 0.00005 0.00009 0.00020 0.00029 1.97199 D1 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.000908 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 0.002256 0.001800 NO RMS Displacement 0.001151 0.001200 YES Predicted change in Energy=-4.061329D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663747 0.024412 0.000000 2 6 0 0.663747 0.024412 -0.000007 3 1 0 -1.260372 -0.877332 -0.000010 4 1 0 -1.261302 0.926420 0.000023 5 1 0 1.261302 0.926421 0.000010 6 1 0 1.260372 -0.877332 -0.000023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327495 0.000000 3 H 1.081251 2.124942 0.000000 4 H 1.081985 2.125896 1.803753 0.000000 5 H 2.125896 1.081985 3.100381 2.522604 0.000000 6 H 2.124942 1.081251 2.520744 3.100381 1.803753 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 0.663747 -0.000033 -0.000003 2 6 0 -0.663747 -0.000033 0.000004 3 1 0 1.260372 -0.901777 0.000008 4 1 0 1.261302 0.901975 -0.000025 5 1 0 -1.261302 0.901975 -0.000012 6 1 0 -1.260372 -0.901777 0.000021 --------------------------------------------------------------------- Rotational constants (GHZ): 154.1268222 29.7595963 24.9433973 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 27.4967711214 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: "\\icnas3.cc.ic.ac.uk\rt1714\Desktop\computational lab\Exercise 1\2nd try\Reactant with jmol\ethene\ethene_PM6.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(RPM6) = 0.251117282445E-01 A.U. after 8 cycles NFock= 7 Conv=0.86D-09 -V/T= 1.0036 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 0.000196592 0.000285161 0.000000420 2 6 -0.000196594 0.000285163 0.000000419 3 1 -0.000107962 -0.000185104 -0.000000211 4 1 0.000147880 -0.000100059 -0.000000210 5 1 -0.000147876 -0.000100055 -0.000000208 6 1 0.000107961 -0.000185106 -0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285163 RMS 0.000148236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236510 RMS 0.000122204 Search for a local minimum. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.73D-06 DEPred=-4.06D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.53D-03 DXNew= 5.0454D-01 1.6602D-02 Trust test= 1.17D+00 RLast= 5.53D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.66188 R2 0.01720 0.33484 R3 -0.00780 0.02407 0.32617 R4 -0.00780 0.02407 -0.02237 0.32617 R5 0.01720 -0.02624 0.02407 0.02407 0.33484 A1 -0.00267 0.01226 -0.01375 -0.01375 0.01226 A2 0.00730 -0.00733 0.01018 0.01018 -0.00733 A3 -0.00463 -0.00493 0.00357 0.00357 -0.00493 A4 0.00730 -0.00733 0.01018 0.01018 -0.00733 A5 -0.00267 0.01226 -0.01375 -0.01375 0.01226 A6 -0.00463 -0.00493 0.00357 0.00357 -0.00493 D1 0.00006 0.00003 -0.00002 -0.00002 0.00003 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -0.00006 -0.00003 0.00002 0.00002 -0.00003 A1 A2 A3 A4 A5 A1 0.14892 A2 0.00951 0.15200 A3 0.00158 -0.00151 0.15993 A4 0.00951 -0.00800 -0.00151 0.15200 A5 -0.01108 0.00951 0.00158 0.00951 0.14892 A6 0.00158 -0.00151 -0.00007 -0.00151 0.00158 D1 0.00000 0.00001 0.00000 0.00001 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 -0.00001 0.00000 -0.00001 0.00000 A6 D1 D2 D3 D4 A6 0.15993 D1 0.00000 0.03049 D2 0.00000 0.00000 0.03049 D3 0.00000 0.00000 0.00000 0.03049 D4 0.00000 0.00000 0.00000 0.00000 0.03049 ITU= 1 1 1 0 Eigenvalues --- 0.03049 0.03049 0.03049 0.10702 0.15985 Eigenvalues --- 0.16000 0.16000 0.27096 0.34854 0.35416 Eigenvalues --- 0.36108 0.66398 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.08529154D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19886 -0.19886 Iteration 1 RMS(Cart)= 0.00049512 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50860 -0.00024 0.00021 -0.00062 -0.00040 2.50820 R2 2.04327 0.00021 0.00053 0.00028 0.00082 2.04409 R3 2.04465 -0.00017 -0.00041 -0.00026 -0.00067 2.04398 R4 2.04465 -0.00017 -0.00041 -0.00026 -0.00067 2.04398 R5 2.04327 0.00021 0.00053 0.00028 0.00082 2.04409 A1 2.15531 0.00003 -0.00027 0.00025 -0.00003 2.15528 A2 2.15589 -0.00008 0.00022 -0.00059 -0.00038 2.15551 A3 1.97199 0.00005 0.00006 0.00035 0.00040 1.97239 A4 2.15589 -0.00008 0.00022 -0.00059 -0.00038 2.15551 A5 2.15531 0.00003 -0.00027 0.00025 -0.00003 2.15528 A6 1.97199 0.00005 0.00006 0.00035 0.00040 1.97239 D1 -3.14159 0.00000 0.00000 -0.00002 -0.00001 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00002 0.00001 -3.14159 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.001212 0.001800 YES RMS Displacement 0.000495 0.001200 YES Predicted change in Energy=-3.860278D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3275 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.0813 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.082 -DE/DX = -0.0002 ! ! R4 R(2,5) 1.082 -DE/DX = -0.0002 ! ! R5 R(2,6) 1.0813 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 123.49 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.5233 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 112.9867 -DE/DX = 0.0001 ! ! A4 A(1,2,5) 123.5233 -DE/DX = -0.0001 ! ! A5 A(1,2,6) 123.49 -DE/DX = 0.0 ! ! A6 A(5,2,6) 112.9867 -DE/DX = 0.0001 ! ! D1 D(3,1,2,5) 180.0004 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.0 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -180.0004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663747 0.024412 0.000000 2 6 0 0.663747 0.024412 -0.000007 3 1 0 -1.260372 -0.877332 -0.000010 4 1 0 -1.261302 0.926420 0.000023 5 1 0 1.261302 0.926421 0.000010 6 1 0 1.260372 -0.877332 -0.000023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327495 0.000000 3 H 1.081251 2.124942 0.000000 4 H 1.081985 2.125896 1.803753 0.000000 5 H 2.125896 1.081985 3.100381 2.522604 0.000000 6 H 2.124942 1.081251 2.520744 3.100381 1.803753 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 0.663747 -0.000033 -0.000003 2 6 0 -0.663747 -0.000033 0.000004 3 1 0 1.260372 -0.901777 0.000008 4 1 0 1.261302 0.901975 -0.000025 5 1 0 -1.261302 0.901975 -0.000012 6 1 0 -1.260372 -0.901777 0.000021 --------------------------------------------------------------------- Rotational constants (GHZ): 154.1268222 29.7595963 24.9433973 ********************************************************************** 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 -- -0.98711 -0.75706 -0.58853 -0.53156 -0.44263 Alpha occ. eigenvalues -- -0.39225 Alpha virt. eigenvalues -- 0.04253 0.20067 0.21096 0.23159 0.23858 Alpha virt. eigenvalues -- 0.23914 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -0.98711 -0.75706 -0.58853 -0.53156 -0.44263 1 1 C 1S 0.60030 0.44483 0.00028 -0.00211 0.00009 2 1PX -0.18410 0.32483 -0.00046 0.61366 0.00018 3 1PY -0.00017 -0.00015 0.56015 0.00031 0.50517 4 1PZ 0.00000 0.00000 -0.00001 -0.00001 -0.00001 5 2 C 1S 0.60030 -0.44483 0.00028 -0.00211 -0.00009 6 1PX 0.18410 0.32483 0.00046 -0.61366 0.00018 7 1PY -0.00017 0.00015 0.56015 0.00031 -0.50517 8 1PZ 0.00000 0.00000 -0.00001 0.00000 0.00001 9 3 H 1S 0.23013 0.31366 -0.30524 0.24816 -0.34976 10 4 H 1S 0.22976 0.31342 0.30506 0.24866 0.34995 11 5 H 1S 0.22976 -0.31342 0.30506 0.24866 -0.34995 12 6 H 1S 0.23013 -0.31366 -0.30524 0.24816 0.34976 6 7 8 9 10 O V V V V Eigenvalues -- -0.39225 0.04253 0.20067 0.21096 0.23159 1 1 C 1S 0.00000 0.00000 0.00096 -0.06044 0.54627 2 1PX 0.00001 0.00000 0.00095 0.59587 -0.19855 3 1PY 0.00001 0.00001 0.43155 0.00077 0.00716 4 1PZ 0.70711 0.70711 -0.00001 0.00000 0.00000 5 2 C 1S 0.00000 0.00000 0.00096 0.06044 -0.54627 6 1PX 0.00000 0.00000 -0.00095 0.59587 -0.19855 7 1PY 0.00001 -0.00001 0.43155 -0.00077 -0.00716 8 1PZ 0.70711 -0.70711 -0.00001 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.39505 -0.26516 -0.27954 10 4 H 1S 0.00000 0.00000 -0.39712 -0.26641 -0.28977 11 5 H 1S 0.00000 0.00000 -0.39712 0.26641 0.28977 12 6 H 1S 0.00000 0.00000 0.39505 0.26516 0.27954 11 12 V V Eigenvalues -- 0.23858 0.23914 1 1 C 1S -0.00778 0.37368 2 1PX 0.00186 0.29921 3 1PY 0.49472 -0.00125 4 1PZ -0.00001 0.00000 5 2 C 1S 0.00778 0.37368 6 1PX 0.00186 -0.29921 7 1PY -0.49472 -0.00125 8 1PZ 0.00001 0.00000 9 3 H 1S 0.36170 -0.36908 10 4 H 1S -0.35265 -0.36690 11 5 H 1S 0.35265 -0.36690 12 6 H 1S -0.36171 -0.36908 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11647 2 1PX 0.06536 1.03197 3 1PY 0.00007 0.00002 1.13794 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 C 1S 0.32498 -0.51260 0.00014 0.00000 1.11647 6 1PX 0.51260 -0.60992 0.00015 0.00001 -0.06536 7 1PY 0.00014 -0.00015 0.11713 0.00002 0.00007 8 1PZ 0.00000 0.00001 0.00002 1.00000 0.00000 9 3 H 1S 0.55406 0.42376 -0.69536 0.00001 -0.00391 10 4 H 1S 0.55387 0.42405 0.69531 -0.00002 -0.00393 11 5 H 1S -0.00393 0.01658 -0.01165 0.00000 0.55387 12 6 H 1S -0.00391 0.01647 0.01158 0.00000 0.55406 6 7 8 9 10 6 1PX 1.03197 7 1PY -0.00002 1.13794 8 1PZ 0.00000 0.00000 1.00000 9 3 H 1S -0.01647 0.01158 0.00000 0.85686 10 4 H 1S -0.01658 -0.01165 0.00000 -0.00525 0.85676 11 5 H 1S -0.42405 0.69531 -0.00001 0.09111 -0.02603 12 6 H 1S -0.42376 -0.69536 0.00001 -0.02600 0.09111 11 12 11 5 H 1S 0.85676 12 6 H 1S -0.00525 0.85686 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11647 2 1PX 0.00000 1.03197 3 1PY 0.00000 0.00000 1.13794 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11647 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.03197 7 1PY 0.00000 1.13794 8 1PZ 0.00000 0.00000 1.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.85686 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85676 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 11 5 H 1S 0.85676 12 6 H 1S 0.00000 0.85686 Gross orbital populations: 1 1 1 C 1S 1.11647 2 1PX 1.03197 3 1PY 1.13794 4 1PZ 1.00000 5 2 C 1S 1.11647 6 1PX 1.03197 7 1PY 1.13794 8 1PZ 1.00000 9 3 H 1S 0.85686 10 4 H 1S 0.85676 11 5 H 1S 0.85676 12 6 H 1S 0.85686 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286378 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.286378 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856864 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856758 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856758 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856864 Mulliken charges: 1 1 C -0.286378 2 C -0.286378 3 H 0.143136 4 H 0.143242 5 H 0.143242 6 H 0.143136 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= 0.0007 Z= 0.0000 Tot= 0.0007 N-N= 2.749677112143D+01 E-N=-4.055980135559D+01 KE=-6.985253169668D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.987110 -0.958175 2 O -0.757056 -0.745530 3 O -0.588528 -0.547952 4 O -0.531562 -0.456727 5 O -0.442629 -0.437474 6 O -0.392248 -0.346768 7 V 0.042528 -0.210580 8 V 0.200673 -0.204053 9 V 0.210961 -0.126899 10 V 0.231586 -0.191115 11 V 0.238583 -0.160126 12 V 0.239142 -0.189434 Total kinetic energy from orbitals=-6.985253169668D+00 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C2H4|RT1714|13-Dec-2016|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-0.6637473294,0.0244117103,0.0000002 972|C,0.6637473293,0.0244120198,-0.0000065617|H,-1.2603717104,-0.87733 24115,-0.0000101076|H,-1.2613024044,0.9264199467,0.0000227889|H,1.2613 019608,0.92642054,0.0000097478|H,1.2603721542,-0.8773318053,-0.0000231 646||Version=EM64W-G09RevD.01|State=1-A|HF=0.0251117|RMSD=8.588e-010|R MSF=1.482e-004|Dipole=0.,0.0002901,0.000004|PG=C01 [X(C2H4)]||@ THERE ARE TWO THINGS THAT EVERYBODY THINKS THEY CAN DO BETTER THAN ANYONE ELSE - PUNCH THE FIRE, AND EDIT A DAILY PAPER. -- UNCLE ESEK, "CENTURY MAGAZINE", 1885 Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 13 13:29:02 2016. 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=1,24=100,25=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=3,18=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\rt1714\Desktop\computational lab\Exercise 1\2nd try\Reactant with jmol\ethene\ethene_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6637473294,0.0244117103,0.0000002972 C,0,0.6637473293,0.0244120198,-0.0000065617 H,0,-1.2603717104,-0.8773324115,-0.0000101076 H,0,-1.2613024044,0.9264199467,0.0000227889 H,0,1.2613019608,0.92642054,0.0000097478 H,0,1.2603721542,-0.8773318053,-0.0000231646 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3275 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0813 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.082 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.082 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0813 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.49 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.5233 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 112.9867 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 123.5233 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 123.49 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 112.9867 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -179.9996 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 179.9996 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 -0.663747 0.024412 0.000000 2 6 0 0.663747 0.024412 -0.000007 3 1 0 -1.260372 -0.877332 -0.000010 4 1 0 -1.261302 0.926420 0.000023 5 1 0 1.261302 0.926421 0.000010 6 1 0 1.260372 -0.877332 -0.000023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327495 0.000000 3 H 1.081251 2.124942 0.000000 4 H 1.081985 2.125896 1.803753 0.000000 5 H 2.125896 1.081985 3.100381 2.522604 0.000000 6 H 2.124942 1.081251 2.520744 3.100381 1.803753 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 0.663747 -0.000033 -0.000003 2 6 0 -0.663747 -0.000033 0.000004 3 1 0 1.260372 -0.901777 0.000008 4 1 0 1.261302 0.901975 -0.000025 5 1 0 -1.261302 0.901975 -0.000012 6 1 0 -1.260372 -0.901777 0.000021 --------------------------------------------------------------------- Rotational constants (GHZ): 154.1268222 29.7595963 24.9433973 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.254300673968 -0.000062458549 -0.000005087762 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.254300673840 -0.000062454646 0.000007873593 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 2.381757752897 -1.704111629583 0.000014574480 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 2.383515720150 1.704486339452 -0.000047591055 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.383515671533 1.704486356485 -0.000022946933 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -2.381757802286 -1.704111587185 0.000039248525 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 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 27.4967711214 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: "\\icnas3.cc.ic.ac.uk\rt1714\Desktop\computational lab\Exercise 1\2nd try\Reactant with jmol\ethene\ethene_PM6.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(RPM6) = 0.251117282445E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-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=867399. 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= 21 RMS=8.34D-03 Max=2.84D-02 NDo= 21 LinEq1: Iter= 3 NonCon= 21 RMS=7.37D-04 Max=4.25D-03 NDo= 21 LinEq1: Iter= 4 NonCon= 20 RMS=4.48D-05 Max=2.01D-04 NDo= 21 LinEq1: Iter= 5 NonCon= 18 RMS=5.18D-06 Max=2.24D-05 NDo= 21 LinEq1: Iter= 6 NonCon= 11 RMS=1.86D-07 Max=9.52D-07 NDo= 21 LinEq1: Iter= 7 NonCon= 0 RMS=2.05D-09 Max=7.71D-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 -- -0.98711 -0.75706 -0.58853 -0.53156 -0.44263 Alpha occ. eigenvalues -- -0.39225 Alpha virt. eigenvalues -- 0.04253 0.20067 0.21096 0.23159 0.23858 Alpha virt. eigenvalues -- 0.23914 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -0.98711 -0.75706 -0.58853 -0.53156 -0.44263 1 1 C 1S 0.60030 0.44483 0.00028 -0.00211 0.00009 2 1PX -0.18410 0.32483 -0.00046 0.61366 0.00018 3 1PY -0.00017 -0.00015 0.56015 0.00031 0.50517 4 1PZ 0.00000 0.00000 -0.00001 -0.00001 -0.00001 5 2 C 1S 0.60030 -0.44483 0.00028 -0.00211 -0.00009 6 1PX 0.18410 0.32483 0.00046 -0.61366 0.00018 7 1PY -0.00017 0.00015 0.56015 0.00031 -0.50517 8 1PZ 0.00000 0.00000 -0.00001 0.00000 0.00001 9 3 H 1S 0.23013 0.31366 -0.30524 0.24816 -0.34976 10 4 H 1S 0.22976 0.31342 0.30506 0.24866 0.34995 11 5 H 1S 0.22976 -0.31342 0.30506 0.24866 -0.34995 12 6 H 1S 0.23013 -0.31366 -0.30524 0.24816 0.34976 6 7 8 9 10 O V V V V Eigenvalues -- -0.39225 0.04253 0.20067 0.21096 0.23159 1 1 C 1S 0.00000 0.00000 0.00096 -0.06044 0.54627 2 1PX 0.00001 0.00000 0.00095 0.59587 -0.19855 3 1PY 0.00001 0.00001 0.43155 0.00077 0.00716 4 1PZ 0.70711 0.70711 -0.00001 0.00000 0.00000 5 2 C 1S 0.00000 0.00000 0.00096 0.06044 -0.54627 6 1PX 0.00000 0.00000 -0.00095 0.59587 -0.19855 7 1PY 0.00001 -0.00001 0.43155 -0.00077 -0.00716 8 1PZ 0.70711 -0.70711 -0.00001 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.39505 -0.26516 -0.27954 10 4 H 1S 0.00000 0.00000 -0.39712 -0.26641 -0.28977 11 5 H 1S 0.00000 0.00000 -0.39712 0.26641 0.28977 12 6 H 1S 0.00000 0.00000 0.39505 0.26516 0.27954 11 12 V V Eigenvalues -- 0.23858 0.23914 1 1 C 1S -0.00778 0.37368 2 1PX 0.00186 0.29921 3 1PY 0.49472 -0.00125 4 1PZ -0.00001 0.00000 5 2 C 1S 0.00778 0.37368 6 1PX 0.00186 -0.29921 7 1PY -0.49472 -0.00125 8 1PZ 0.00001 0.00000 9 3 H 1S 0.36170 -0.36908 10 4 H 1S -0.35265 -0.36690 11 5 H 1S 0.35265 -0.36690 12 6 H 1S -0.36171 -0.36908 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11647 2 1PX 0.06536 1.03197 3 1PY 0.00007 0.00002 1.13794 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 C 1S 0.32498 -0.51260 0.00014 0.00000 1.11647 6 1PX 0.51260 -0.60992 0.00015 0.00001 -0.06536 7 1PY 0.00014 -0.00015 0.11713 0.00002 0.00007 8 1PZ 0.00000 0.00001 0.00002 1.00000 0.00000 9 3 H 1S 0.55406 0.42376 -0.69536 0.00001 -0.00391 10 4 H 1S 0.55387 0.42405 0.69531 -0.00002 -0.00393 11 5 H 1S -0.00393 0.01658 -0.01165 0.00000 0.55387 12 6 H 1S -0.00391 0.01647 0.01158 0.00000 0.55406 6 7 8 9 10 6 1PX 1.03197 7 1PY -0.00002 1.13794 8 1PZ 0.00000 0.00000 1.00000 9 3 H 1S -0.01647 0.01158 0.00000 0.85686 10 4 H 1S -0.01658 -0.01165 0.00000 -0.00525 0.85676 11 5 H 1S -0.42405 0.69531 -0.00001 0.09111 -0.02603 12 6 H 1S -0.42376 -0.69536 0.00001 -0.02600 0.09111 11 12 11 5 H 1S 0.85676 12 6 H 1S -0.00525 0.85686 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11647 2 1PX 0.00000 1.03197 3 1PY 0.00000 0.00000 1.13794 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11647 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.03197 7 1PY 0.00000 1.13794 8 1PZ 0.00000 0.00000 1.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.85686 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85676 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 11 5 H 1S 0.85676 12 6 H 1S 0.00000 0.85686 Gross orbital populations: 1 1 1 C 1S 1.11647 2 1PX 1.03197 3 1PY 1.13794 4 1PZ 1.00000 5 2 C 1S 1.11647 6 1PX 1.03197 7 1PY 1.13794 8 1PZ 1.00000 9 3 H 1S 0.85686 10 4 H 1S 0.85676 11 5 H 1S 0.85676 12 6 H 1S 0.85686 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286378 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.286378 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856864 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856758 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856758 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856864 Mulliken charges: 1 1 C -0.286378 2 C -0.286378 3 H 0.143136 4 H 0.143242 5 H 0.143242 6 H 0.143136 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 -0.339230 2 C -0.339230 3 H 0.169562 4 H 0.169668 5 H 0.169668 6 H 0.169562 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= 0.0007 Z= 0.0000 Tot= 0.0007 N-N= 2.749677112143D+01 E-N=-4.055980135570D+01 KE=-6.985253169636D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -0.987110 -0.958175 2 O -0.757056 -0.745530 3 O -0.588528 -0.547952 4 O -0.531562 -0.456727 5 O -0.442629 -0.437474 6 O -0.392248 -0.346768 7 V 0.042528 -0.210580 8 V 0.200673 -0.204053 9 V 0.210961 -0.126899 10 V 0.231586 -0.191115 11 V 0.238583 -0.160126 12 V 0.239142 -0.189434 Total kinetic energy from orbitals=-6.985253169636D+00 Exact polarizability: 28.988 0.000 11.791 0.000 0.000 3.423 Approx polarizability: 20.779 0.000 7.615 0.000 0.000 2.129 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 --- -25.6387 -0.0002 -0.0001 0.0013 11.9350 17.3064 Low frequencies --- 837.3458 868.7132 1048.6725 Diagonal vibrational polarizability: 0.8710408 1.2570110 3.3579076 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 -- 837.3458 868.7126 1048.6725 Red. masses -- 1.0540 1.0078 1.5402 Frc consts -- 0.4354 0.4481 0.9980 IR Inten -- 22.5303 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.16 2 6 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 3 1 -0.42 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 -0.48 4 1 0.42 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 -0.49 5 1 -0.42 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 0.49 6 1 0.42 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 0.48 4 5 6 A A A Frequencies -- 1067.7273 1131.1759 1323.6250 Red. masses -- 1.1607 1.5963 1.0103 Frc consts -- 0.7797 1.2035 1.0428 IR Inten -- 142.2513 0.0000 0.0001 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 0.01 0.00 0.00 2 6 0.00 0.00 0.08 0.00 -0.16 0.00 -0.01 0.00 0.00 3 1 0.00 0.00 -0.50 -0.45 -0.19 0.00 0.42 0.27 0.00 4 1 0.00 0.00 -0.50 0.45 -0.19 0.00 0.42 -0.27 0.00 5 1 0.00 0.00 -0.50 0.45 0.19 0.00 -0.42 -0.27 0.00 6 1 0.00 0.00 -0.50 -0.45 0.19 0.00 -0.42 0.27 0.00 7 8 9 A A A Frequencies -- 1333.5927 1777.0395 2709.0959 Red. masses -- 1.1038 7.6132 1.0829 Frc consts -- 1.1566 14.1648 4.6825 IR Inten -- 26.2652 0.0000 0.0295 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 0.55 0.00 0.00 0.00 -0.06 0.00 2 6 0.07 0.00 0.00 -0.55 0.00 0.00 0.00 0.06 0.00 3 1 -0.39 -0.30 0.00 0.11 -0.30 0.00 -0.30 0.39 0.00 4 1 -0.39 0.31 0.00 0.11 0.30 0.00 0.30 0.40 0.00 5 1 -0.39 -0.31 0.00 -0.11 0.30 0.00 0.30 -0.40 0.00 6 1 -0.39 0.30 0.00 -0.11 -0.30 0.00 -0.30 -0.39 0.00 10 11 12 A A A Frequencies -- 2742.9651 2783.9832 2788.8929 Red. masses -- 1.1049 1.0564 1.0551 Frc consts -- 4.8981 4.8242 4.8352 IR Inten -- 109.5868 0.0840 136.8506 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 0.05 0.00 0.00 2 6 0.00 0.07 0.00 0.05 0.00 0.00 0.05 0.00 0.00 3 1 0.29 -0.38 0.00 0.28 -0.43 0.00 -0.28 0.42 0.00 4 1 -0.31 -0.41 0.00 0.26 0.41 0.00 -0.27 -0.41 0.00 5 1 0.31 -0.41 0.00 -0.26 0.41 0.00 -0.27 0.41 0.00 6 1 -0.29 -0.38 0.00 -0.28 -0.43 0.00 -0.28 -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 -- 11.70946 60.64401 72.35346 X 1.00000 0.00000 0.00001 Y 0.00000 1.00000 0.00002 Z -0.00001 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 7.39691 1.42823 1.19709 Rotational constants (GHZ): 154.12682 29.75960 24.94340 Zero-point vibrational energy 122095.8 (Joules/Mol) 29.18160 (Kcal/Mol) Vibrational temperatures: 1204.75 1249.88 1508.80 1536.22 1627.51 (Kelvin) 1904.40 1918.74 2556.76 3897.78 3946.51 4005.53 4012.59 Zero-point correction= 0.046504 (Hartree/Particle) Thermal correction to Energy= 0.049568 Thermal correction to Enthalpy= 0.050512 Thermal correction to Gibbs Free Energy= 0.024332 Sum of electronic and zero-point Energies= 0.071616 Sum of electronic and thermal Energies= 0.074680 Sum of electronic and thermal Enthalpies= 0.075624 Sum of electronic and thermal Free Energies= 0.049444 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.104 8.286 55.100 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 18.581 Vibrational 29.327 2.325 0.592 Q Log10(Q) Ln(Q) Total Bot 0.642523D-11 -11.192111 -25.770789 Total V=0 0.157807D+11 10.198127 23.482055 Vib (Bot) 0.429270D-21 -21.367270 -49.199957 Vib (V=0) 0.105431D+01 0.022968 0.052887 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.256589D+04 3.409238 7.850061 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000196592 0.000285161 0.000000421 2 6 -0.000196594 0.000285163 0.000000419 3 1 -0.000107962 -0.000185104 -0.000000211 4 1 0.000147880 -0.000100059 -0.000000210 5 1 -0.000147876 -0.000100055 -0.000000209 6 1 0.000107961 -0.000185106 -0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285163 RMS 0.000148236 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000236510 RMS 0.000122204 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 0.78720 R2 0.03153 0.27176 R3 0.03147 0.01308 0.27132 R4 0.03147 0.00117 0.00098 0.27132 R5 0.03153 0.00098 0.00117 0.01308 0.27176 A1 0.01659 0.01856 -0.02069 0.00207 -0.00143 A2 0.01651 -0.02071 0.01852 -0.00143 0.00207 A3 -0.03310 0.00215 0.00217 -0.00064 -0.00064 A4 0.01651 0.00207 -0.00143 0.01852 -0.02071 A5 0.01659 -0.00143 0.00207 -0.02069 0.01856 A6 -0.03310 -0.00064 -0.00064 0.00217 0.00215 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 0.07325 A2 -0.04351 0.07321 A3 -0.02974 -0.02970 0.05945 A4 0.00342 -0.00205 -0.00138 0.07321 A5 -0.00204 0.00342 -0.00138 -0.04351 0.07325 A6 -0.00138 -0.00138 0.00276 -0.02970 -0.02974 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 0.03226 D2 0.00000 0.00523 0.02420 D3 0.00000 0.00523 -0.01373 0.02419 D4 0.00000 -0.02180 0.00523 0.00523 0.03226 ITU= 0 Eigenvalues --- 0.02092 0.03792 0.05406 0.08491 0.08829 Eigenvalues --- 0.10304 0.10993 0.26649 0.27093 0.27946 Eigenvalues --- 0.28260 0.79955 Angle between quadratic step and forces= 26.77 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00055967 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50860 -0.00024 0.00000 -0.00026 -0.00026 2.50835 R2 2.04327 0.00021 0.00000 0.00080 0.00080 2.04407 R3 2.04465 -0.00017 0.00000 -0.00058 -0.00058 2.04407 R4 2.04465 -0.00017 0.00000 -0.00058 -0.00058 2.04407 R5 2.04327 0.00021 0.00000 0.00080 0.00080 2.04407 A1 2.15531 0.00003 0.00000 0.00005 0.00005 2.15535 A2 2.15589 -0.00008 0.00000 -0.00054 -0.00054 2.15535 A3 1.97199 0.00005 0.00000 0.00049 0.00049 1.97248 A4 2.15589 -0.00008 0.00000 -0.00054 -0.00054 2.15535 A5 2.15531 0.00003 0.00000 0.00005 0.00005 2.15535 A6 1.97199 0.00005 0.00000 0.00049 0.00049 1.97248 D1 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.001366 0.001800 YES RMS Displacement 0.000560 0.001200 YES Predicted change in Energy=-3.719818D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3275 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.0813 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.082 -DE/DX = -0.0002 ! ! R4 R(2,5) 1.082 -DE/DX = -0.0002 ! ! R5 R(2,6) 1.0813 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 123.49 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.5233 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 112.9867 -DE/DX = 0.0001 ! ! A4 A(1,2,5) 123.5233 -DE/DX = -0.0001 ! ! A5 A(1,2,6) 123.49 -DE/DX = 0.0 ! ! A6 A(5,2,6) 112.9867 -DE/DX = 0.0001 ! ! D1 D(3,1,2,5) 180.0004 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.0 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -180.0004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C2H4|RT1714|13-Dec-2016|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-0.6637473294,0.0244117103,0.0000002972|C,0.6637 473293,0.0244120198,-0.0000065617|H,-1.2603717104,-0.8773324115,-0.000 0101076|H,-1.2613024044,0.9264199467,0.0000227889|H,1.2613019608,0.926 42054,0.0000097478|H,1.2603721542,-0.8773318053,-0.0000231646||Version =EM64W-G09RevD.01|State=1-A|HF=0.0251117|RMSD=1.159e-010|RMSF=1.482e-0 04|ZeroPoint=0.0465038|Thermal=0.0495678|Dipole=0.,0.0002901,0.000004| DipoleDeriv=-0.3268813,-0.000024,0.,-0.0001785,-0.3359718,0.0000003,-0 .0000013,0.0000003,-0.3548372,-0.3268813,0.000024,-0.0000002,0.0001785 ,-0.3359718,0.0000003,0.000001,0.0000003,-0.3548372,0.1633103,0.034766 7,0.0000008,0.1047196,0.1679744,-0.0000009,0.0000023,-0.0000003,0.1774 02,0.1635702,-0.0347418,-0.0000004,-0.1047077,0.1679978,0.0000005,-0.0 000015,0.,0.1774352,0.1635701,0.0347418,0.0000006,0.1047077,0.1679978, -0.0000005,0.0000017,-0.0000004,0.1774352,0.1633104,-0.0347667,-0.0000 007,-0.1047196,0.1679743,0.0000002,-0.0000022,0.,0.177402|Polar=28.987 6142,0.0000039,11.7908363,-0.0001315,0.0001527,3.4231734|HyperPolar=0. ,0.0266454,-0.0000002,0.0202582,-0.0000388,0.,0.000045,0.,0.0001462,0. 0000331|PG=C01 [X(C2H4)]|NImag=0||0.89325372,0.00016676,0.41468619,-0. 00000443,0.00000516,0.13151389,-0.64378841,0.00000034,0.00000308,0.893 25372,-0.00000061,-0.07150227,-0.00000026,-0.00016654,0.41468620,0.000 00298,-0.00000026,-0.05705847,-0.00000344,0.00000517,0.13151389,-0.090 63451,-0.08442793,-0.00000103,-0.03409795,-0.02914389,-0.00000028,0.12 207682,-0.08755285,-0.16967169,-0.00000147,-0.01288724,-0.00209615,-0. 00000006,0.10706452,0.19561672,-0.00000105,-0.00000148,-0.04334498,0., 0.00000005,0.00619551,0.00000111,0.00000218,0.02295081,-0.09070395,0.0 8421662,0.00000205,-0.03402896,0.02909966,0.00000078,0.00623866,-0.006 63683,-0.00000009,0.12207262,0.08734216,-0.16933701,-0.00000313,0.0128 4267,-0.00207912,-0.00000024,0.00666290,-0.02489004,-0.00000065,-0.106 83519,0.19526679,0.00000214,-0.00000312,-0.04347666,0.00000047,-0.0000 0035,0.00617079,0.00000015,-0.00000057,0.00864652,-0.00000279,0.000004 11,0.02310023,-0.03402894,-0.02909967,-0.00000036,-0.09070386,-0.08421 659,-0.00000156,-0.00306291,-0.00007246,0.00000005,-0.00051545,-0.0000 8327,-0.00000001,0.12207252,-0.01284269,-0.00207914,-0.00000010,-0.087 34212,-0.16933710,-0.00000223,-0.00007070,-0.00025088,-0.00000020,0.00 008327,0.00129030,0.00000011,0.10683516,0.19526689,-0.00000005,-0.0000 0005,0.00617079,-0.00000165,-0.00000225,-0.04347666,0.00000008,-0.0000 0017,0.00997975,-0.00000003,0.00000011,-0.00442067,0.00000177,0.000003 01,0.02310023,-0.03409797,0.02914388,0.00000070,-0.09063459,0.08442797 ,0.00000152,-0.00052009,0.00008489,0.,-0.00306291,0.00007070,0.0000000 5,0.00623866,-0.00666289,-0.00000012,0.12207693,0.01288722,-0.00209613 ,-0.00000020,0.08755289,-0.16967160,-0.00000238,-0.00008489,0.00129207 ,0.00000010,0.00007246,-0.00025088,-0.00000017,0.00663685,-0.02489004, -0.00000064,-0.10706456,0.19561661,0.00000042,-0.00000025,0.00619551,0 .00000155,-0.00000235,-0.04334498,-0.00000003,0.00000010,-0.00442765,0 .00000009,-0.00000020,0.00997975,0.00000012,-0.00000058,0.00864652,-0. 00000214,0.00000329,0.02295081||-0.00019659,-0.00028516,-0.00000042,0. 00019659,-0.00028516,-0.00000042,0.00010796,0.00018510,0.00000021,-0.0 0014788,0.00010006,0.00000021,0.00014788,0.00010005,0.00000021,-0.0001 0796,0.00018511,0.00000021|||@ THERE ARE TWO THINGS THAT EVERYBODY THINKS THEY CAN DO BETTER THAN ANYONE ELSE - PUNCH THE FIRE, AND EDIT A DAILY PAPER. -- UNCLE ESEK, "CENTURY MAGAZINE", 1885 Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 13 13:29:09 2016.